Intercomparison of 3D pore-scale flow and solute transport simulation methods

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, Xiaofan; Mehmani, Yashar; Perkins, William A.

2016-09-01

Multiple numerical approaches have been developed to simulate porous media fluid flow and solute transport at the pore scale. These include 1) methods that explicitly model the three-dimensional geometry of pore spaces and 2) methods that conceptualize the pore space as a topologically consistent set of stylized pore bodies and pore throats. In previous work we validated a model of the first type, using computational fluid dynamics (CFD) codes employing a standard finite volume method (FVM), against magnetic resonance velocimetry (MRV) measurements of pore-scale velocities. Here we expand that validation to include additional models of the first type based onmore » the lattice Boltzmann method (LBM) and smoothed particle hydrodynamics (SPH), as well as a model of the second type, a pore-network model (PNM). The PNM approach used in the current study was recently improved and demonstrated to accurately simulate solute transport in a two-dimensional experiment. While the PNM approach is computationally much less demanding than direct numerical simulation methods, the effect of conceptualizing complex three-dimensional pore geometries on solute transport in the manner of PNMs has not been fully determined. We apply all four approaches (FVM-based CFD, LBM, SPH and PNM) to simulate pore-scale velocity distributions and (for capable codes) nonreactive solute transport, and intercompare the model results. Comparisons are drawn both in terms of macroscopic variables (e.g., permeability, solute breakthrough curves) and microscopic variables (e.g., local velocities and concentrations). Generally good agreement was achieved among the various approaches, but some differences were observed depending on the model context. The intercomparison work was challenging because of variable capabilities of the codes, and inspired some code enhancements to allow consistent comparison of flow and transport simulations across the full suite of methods. This study provides support for confidence in a variety of pore-scale modeling methods and motivates further development and application of pore-scale simulation methods.« less

Measurements of pore-scale flow through apertures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chojnicki, Kirsten

Pore-scale aperture effects on flow in pore networks was studied in the laboratory to provide a parameterization for use in transport models. Four cases were considered: regular and irregular pillar/pore alignment with and without an aperture. The velocity field of each case was measured and simulated, providing quantitatively comparable results. Two aperture effect parameterizations were considered: permeability and transmission. Permeability values varied by an order of magnitude between the cases with and without apertures. However, transmission did not correlate with permeability. Despite having much greater permeability the regular aperture case permitted less transmission than the regular case. Moreover, both irregularmore » cases had greater transmission than the regular cases, a difference not supported by the permeabilities. Overall, these findings suggest that pore-scale aperture effects on flow though a pore-network may not be adequately captured by properties such as permeability for applications that are interested in determining particle transport volume and timing.« less

Water Displacement in Oil-Wet Tight Reservoirs by Dynamic Network Simulation

NASA Astrophysics Data System (ADS)

Wang, Y.; Li, M.; Chen, M.

2017-12-01

Pore network simulation is an effective tool for studying the multiphase flow in porous media. Based on the topological information and pore-throat size distribution obtained from the analysis of Scanning Electron Microscope (SEM) and constant-rate mercury injection (CRMI) for tight cores (composed by micro-nano scale throats and micro scale pores), a simple cubic (SC) pore-throat network was built with equilateral triangular cross-section throats and cubic bodies. Rules for oil and water movement and redistribution were devised in accordance with the physics process at pore-throat scale. Water flooding from oil-saturated under irreducible water were simulated by considering the changing displacement rate and viscosity ratio at the slightly oil-wet condition (the static contact angle ranges between π/2 to 2π/3). Different from the double pressure field algorithm, a single pressure field which solved by using successive over relaxation method was used with the flow of irreducible water in corners was ignored while its swilling was take into consideration. Dynamic of displacement fronts, relative permeability curves and residual oil saturation were obtained. It showed that there were obviously snap-off at low capillary number (Nc<10-5) and fingering at high capillary number (Nc<10-4) even at a favorable viscosity ratio (M=1). The magnitude of viscosity ratio effect on relative permeability depended largely on the capillary number, which the effect wasn't noticeable for a high capillary number. For residual oil saturation Sor, it showed that Sor decreased with the increase of capillary number at different viscosity ratio. Changing of residual oil saturation from simulation was in good agreement with the experimental results in a certain range, which indicated that this network model could be used to character the water flooding in tight reservoirs.

Pore-scale and Continuum Simulations of Solute Transport Micromodel Benchmark Experiments

DOE Office of Scientific and Technical Information (OSTI.GOV)

Oostrom, Martinus; Mehmani, Yashar; Romero Gomez, Pedro DJ

Four sets of micromodel nonreactive solute transport experiments were conducted with flow velocity, grain diameter, pore-aspect ratio, and flow focusing heterogeneity as the variables. The data sets were offered to pore-scale modeling groups to test their simulators. Each set consisted of two learning experiments, for which all results was made available, and a challenge experiment, for which only the experimental description and base input parameters were provided. The experimental results showed a nonlinear dependence of the dispersion coefficient on the Peclet number, a negligible effect of the pore-aspect ratio on transverse mixing, and considerably enhanced mixing due to flow focusing.more » Five pore-scale models and one continuum-scale model were used to simulate the experiments. Of the pore-scale models, two used a pore-network (PN) method, two others are based on a lattice-Boltzmann (LB) approach, and one employed a computational fluid dynamics (CFD) technique. The learning experiments were used by the PN models to modify the standard perfect mixing approach in pore bodies into approaches to simulate the observed incomplete mixing. The LB and CFD models used these experiments to appropriately discretize the grid representations. The continuum model use published non-linear relations between transverse dispersion coefficients and Peclet numbers to compute the required dispersivity input values. Comparisons between experimental and numerical results for the four challenge experiments show that all pore-scale models were all able to satisfactorily simulate the experiments. The continuum model underestimated the required dispersivity values and, resulting in less dispersion. The PN models were able to complete the simulations in a few minutes, whereas the direct models needed up to several days on supercomputers to resolve the more complex problems.« less

Simulating secondary waterflooding in heterogeneous rocks with variable wettability using an image-based, multiscale pore network model

NASA Astrophysics Data System (ADS)

Bultreys, Tom; Van Hoorebeke, Luc; Cnudde, Veerle

2016-09-01

The two-phase flow properties of natural rocks depend strongly on their pore structure and wettability, both of which are often heterogeneous throughout the rock. To better understand and predict these properties, image-based models are being developed. Resulting simulations are however problematic in several important classes of rocks with broad pore-size distributions. We present a new multiscale pore network model to simulate secondary waterflooding in these rocks, which may undergo wettability alteration after primary drainage. This novel approach permits to include the effect of microporosity on the imbibition sequence without the need to describe each individual micropore. Instead, we show that fluid transport through unresolved pores can be taken into account in an upscaled fashion, by the inclusion of symbolic links between macropores, resulting in strongly decreased computational demands. Rules to describe the behavior of these links in the quasistatic invasion sequence are derived from percolation theory. The model is validated by comparison to a fully detailed network representation, which takes each separate micropore into account. Strongly and weakly water-and oil-wet simulations show good results, as do mixed-wettability scenarios with different pore-scale wettability distributions. We also show simulations on a network extracted from a micro-CT scan of Estaillades limestone, which yields good agreement with water-wet and mixed-wet experimental results.

Passive advection-dispersion in networks of pipes: Effect of connectivity and relationship to permeability

NASA Astrophysics Data System (ADS)

Bernabé, Y.; Wang, Y.; Qi, T.; Li, M.

2016-02-01

The main purpose of this work is to investigate the relationship between passive advection-dispersion and permeability in porous materials presumed to be statistically homogeneous at scales larger than the pore scale but smaller than the reservoir scale. We simulated fluid flow through pipe network realizations with different pipe radius distributions and different levels of connectivity. The flow simulations used periodic boundary conditions, allowing monitoring of the advective motion of solute particles in a large periodic array of identical network realizations. In order to simulate dispersion, we assumed that the solute particles obeyed Taylor dispersion in individual pipes. When a particle entered a pipe, a residence time consistent with local Taylor dispersion was randomly assigned to it. When exiting the pipe, the particle randomly proceeded into one of the pipes connected to the original one according to probabilities proportional to the outgoing volumetric flow in each pipe. For each simulation we tracked the motion of at least 6000 solute particles. The mean fluid velocity was 10-3 ms-1, and the distance traveled was on the order of 10 m. Macroscopic dispersion was quantified using the method of moments. Despite differences arising from using different types of lattices (simple cubic, body-centered cubic, and face-centered cubic), a number of general observations were made. Longitudinal dispersion was at least 1 order of magnitude greater than transverse dispersion, and both strongly increased with decreasing pore connectivity and/or pore size variability. In conditions of variable hydraulic radius and fixed pore connectivity and pore size variability, the simulated dispersivities increased as power laws of the hydraulic radius and, consequently, of permeability, in agreement with previously published experimental results. Based on these observations, we were able to resolve some of the complexity of the relationship between dispersivity and permeability.

Minimum requirements for predictive pore-network modeling of solute transport in micromodels

NASA Astrophysics Data System (ADS)

Mehmani, Yashar; Tchelepi, Hamdi A.

2017-10-01

Pore-scale models are now an integral part of analyzing fluid dynamics in porous materials (e.g., rocks, soils, fuel cells). Pore network models (PNM) are particularly attractive due to their computational efficiency. However, quantitative predictions with PNM have not always been successful. We focus on single-phase transport of a passive tracer under advection-dominated regimes and compare PNM with high-fidelity direct numerical simulations (DNS) for a range of micromodel heterogeneities. We identify the minimum requirements for predictive PNM of transport. They are: (a) flow-based network extraction, i.e., discretizing the pore space based on the underlying velocity field, (b) a Lagrangian (particle tracking) simulation framework, and (c) accurate transfer of particles from one pore throat to the next. We develop novel network extraction and particle tracking PNM methods that meet these requirements. Moreover, we show that certain established PNM practices in the literature can result in first-order errors in modeling advection-dominated transport. They include: all Eulerian PNMs, networks extracted based on geometric metrics only, and flux-based nodal transfer probabilities. Preliminary results for a 3D sphere pack are also presented. The simulation inputs for this work are made public to serve as a benchmark for the research community.

Pore-scale modeling of capillary trapping in water-wet porous media: A new cooperative pore-body filling model

NASA Astrophysics Data System (ADS)

Ruspini, L. C.; Farokhpoor, R.; Øren, P. E.

2017-10-01

We present a pore-network model study of capillary trapping in water-wet porous media. The amount and distribution of trapped non-wetting phase is determined by the competition between two trapping mechanisms - snap-off and cooperative pore-body filling. We develop a new model to describe the pore-body filling mechanism in geologically realistic pore-networks. The model accounts for the geometrical characteristics of the pore, the spatial location of the connecting throats and the local fluid topology at the time of the displacement. We validate the model by comparing computed capillary trapping curves with published data for four different water-wet rocks. Computations are performed on pore-networks extracted from micro-CT images and process-based reconstructions of the actual rocks used in the experiments. Compared with commonly used stochastic models, the new model describes more accurately the experimental measurements, especially for well connected porous systems where trapping is controlled by subtleties of the pore structure. The new model successfully predicts relative permeabilities and residual saturation for Bentheimer sandstone using in-situ measured contact angles as input to the simulations. The simulated trapped cluster size distributions are compared with predictions from percolation theory.

Pore-scale and continuum simulations of solute transport micromodel benchmark experiments

DOE PAGES

Oostrom, M.; Mehmani, Y.; Romero-Gomez, P.; ...

2014-06-18

Four sets of nonreactive solute transport experiments were conducted with micromodels. Three experiments with one variable, i.e., flow velocity, grain diameter, pore-aspect ratio, and flow-focusing heterogeneity were in each set. The data sets were offered to pore-scale modeling groups to test their numerical simulators. Each set consisted of two learning experiments, for which our results were made available, and one challenge experiment, for which only the experimental description and base input parameters were provided. The experimental results showed a nonlinear dependence of the transverse dispersion coefficient on the Peclet number, a negligible effect of the pore-aspect ratio on transverse mixing,more » and considerably enhanced mixing due to flow focusing. Five pore-scale models and one continuum-scale model were used to simulate the experiments. Of the pore-scale models, two used a pore-network (PN) method, two others are based on a lattice Boltzmann (LB) approach, and one used a computational fluid dynamics (CFD) technique. Furthermore, we used the learning experiments, by the PN models, to modify the standard perfect mixing approach in pore bodies into approaches to simulate the observed incomplete mixing. The LB and CFD models used the learning experiments to appropriately discretize the spatial grid representations. For the continuum modeling, the required dispersivity input values were estimated based on published nonlinear relations between transverse dispersion coefficients and Peclet number. Comparisons between experimental and numerical results for the four challenge experiments show that all pore-scale models were all able to satisfactorily simulate the experiments. The continuum model underestimated the required dispersivity values, resulting in reduced dispersion. The PN models were able to complete the simulations in a few minutes, whereas the direct models, which account for the micromodel geometry and underlying flow and transport physics, needed up to several days on supercomputers to resolve the more complex problems.« less

Micro-computed tomography pore-scale study of flow in porous media: Effect of voxel resolution

NASA Astrophysics Data System (ADS)

Shah, S. M.; Gray, F.; Crawshaw, J. P.; Boek, E. S.

2016-09-01

A fundamental understanding of flow in porous media at the pore-scale is necessary to be able to upscale average displacement processes from core to reservoir scale. The study of fluid flow in porous media at the pore-scale consists of two key procedures: Imaging - reconstruction of three-dimensional (3D) pore space images; and modelling such as with single and two-phase flow simulations with Lattice-Boltzmann (LB) or Pore-Network (PN) Modelling. Here we analyse pore-scale results to predict petrophysical properties such as porosity, single-phase permeability and multi-phase properties at different length scales. The fundamental issue is to understand the image resolution dependency of transport properties, in order to up-scale the flow physics from pore to core scale. In this work, we use a high resolution micro-computed tomography (micro-CT) scanner to image and reconstruct three dimensional pore-scale images of five sandstones (Bentheimer, Berea, Clashach, Doddington and Stainton) and five complex carbonates (Ketton, Estaillades, Middle Eastern sample 3, Middle Eastern sample 5 and Indiana Limestone 1) at four different voxel resolutions (4.4 μm, 6.2 μm, 8.3 μm and 10.2 μm), scanning the same physical field of view. Implementing three phase segmentation (macro-pore phase, intermediate phase and grain phase) on pore-scale images helps to understand the importance of connected macro-porosity in the fluid flow for the samples studied. We then compute the petrophysical properties for all the samples using PN and LB simulations in order to study the influence of voxel resolution on petrophysical properties. We then introduce a numerical coarsening scheme which is used to coarsen a high voxel resolution image (4.4 μm) to lower resolutions (6.2 μm, 8.3 μm and 10.2 μm) and study the impact of coarsening data on macroscopic and multi-phase properties. Numerical coarsening of high resolution data is found to be superior to using a lower resolution scan because it avoids the problem of partial volume effects and reduces the scaling effect by preserving the pore-space properties influencing the transport properties. This is evidently compared in this study by predicting several pore network properties such as number of pores and throats, average pore and throat radius and coordination number for both scan based analysis and numerical coarsened data.

Percolation Network Study on the Gas Apparent Permeability of Rock

NASA Astrophysics Data System (ADS)

Wang, Y.; Tang, Y. B.; Li, M.

2017-12-01

We modeled the gas single phase transport behaviors of monomodal porous media using percolation networks. Different from the liquid absolute permeability, which is only related to topology and morphology of pore space, the gas permeability depends on pore pressure as well. A published gas flow conductance model, included usual viscous flow, slip flow and Knudsen diffusion in cylinder pipe, was used to simulated gas flow in 3D, simple cubic, body-center cubic and face-center cubic networks with different hydraulic radius, different coordination number, and different pipe radius distributions under different average pore pressure. The simulation results showed that the gas apparent permeability kapp obey the `universal' scaling law (independence of network lattices), kapp (z-zc)β, where exponent β is related to pore radius distribution, z is coordination number and zc=1.5. Following up on Bernabé et al.'s (2010) study of the effects of pore connectivity and pore size heterogeneity on liquid absolute permeability, gas apparent permeability kapp model and a new joint gas-liquid permeability (i.e., kapp/k∞) model, which could explain the Klinkenberg phenomenon, were proposed. We satisfactorily tested the models by comparison with published experimental data on glass beads and other datasets.

Multi-scale Pore Imaging Techniques to Characterise Heterogeneity Effects on Flow in Carbonate Rock

NASA Astrophysics Data System (ADS)

Shah, S. M.

2017-12-01

Digital rock analysis and pore-scale studies have become an essential tool in the oil and gas industry to understand and predict the petrophysical and multiphase flow properties for the assessment and exploitation of hydrocarbon reserves. Carbonate reservoirs, accounting for majority of the world's hydrocarbon reserves, are well known for their heterogeneity and multiscale pore characteristics. The pore sizes in carbonate rock can vary over orders of magnitudes, the geometry and topology parameters of pores at different scales have a great impact on flow properties. A pore-scale study is often comprised of two key procedures: 3D pore-scale imaging and numerical modelling techniques. The fundamental problem in pore-scale imaging and modelling is how to represent and model the different range of scales encountered in porous media, from the pore-scale to macroscopic petrophysical and multiphase flow properties. However, due to the restrictions of image size vs. resolution, the desired detail is rarely captured at the relevant length scales using any single imaging technique. Similarly, direct simulations of transport properties in heterogeneous rocks with broad pore size distributions are prohibitively expensive computationally. In this study, we present the advances and review the practical limitation of different imaging techniques varying from core-scale (1mm) using Medical Computed Tomography (CT) to pore-scale (10nm - 50µm) using Micro-CT, Confocal Laser Scanning Microscopy (CLSM) and Focussed Ion Beam (FIB) to characterise the complex pore structure in Ketton carbonate rock. The effect of pore structure and connectivity on the flow properties is investigated using the obtained pore scale images of Ketton carbonate using Pore Network and Lattice-Boltzmann simulation methods in comparison with experimental data. We also shed new light on the existence and size of the Representative Element of Volume (REV) capturing the different scales of heterogeneity from the pore-scale imaging.

Review of pore network modelling of porous media: Experimental characterisations, network constructions and applications to reactive transport.

PubMed

Xiong, Qingrong; Baychev, Todor G; Jivkov, Andrey P

2016-09-01

Pore network models have been applied widely for simulating a variety of different physical and chemical processes, including phase exchange, non-Newtonian displacement, non-Darcy flow, reactive transport and thermodynamically consistent oil layers. The realism of such modelling, i.e. the credibility of their predictions, depends to a large extent on the quality of the correspondence between the pore space of a given medium and the pore network constructed as its representation. The main experimental techniques for pore space characterisation, including direct imaging, mercury intrusion porosimetry and gas adsorption, are firstly summarised. A review of the main pore network construction techniques is then presented. Particular focus is given on how such constructions are adapted to the data from experimentally characterised pore systems. Current applications of pore network models are considered, with special emphasis on the effects of adsorption, dissolution and precipitation, as well as biomass growth, on transport coefficients. Pore network models are found to be a valuable tool for understanding and predicting meso-scale phenomena, linking single pore processes, where other techniques are more accurate, and the homogenised continuum porous media, used by engineering community. Copyright © 2016 The Authors. Published by Elsevier B.V. All rights reserved.

Multiscale modeling of fluid flow and mass transport

NASA Astrophysics Data System (ADS)

Masuoka, K.; Yamamoto, H.; Bijeljic, B.; Lin, Q.; Blunt, M. J.

2017-12-01

In recent years, there are some reports on a simulation of fluid flow in pore spaces of rocks using Navier-Stokes equations. These studies mostly adopt a X-ray CT to create 3-D numerical grids of the pores in micro-scale. However, results may be of low accuracy when the rock has a large pore size distribution, because pores, whose size is smaller than resolution of the X-ray CT may be neglected. We recently found out by tracer tests in a laboratory using a brine saturated Ryukyu limestone and inject fresh water that a decrease of chloride concentration took longer time. This phenomenon can be explained due to weak connectivity of the porous networks. Therefore, it is important to simulate entire pore spaces even those of very small sizes in which diffusion is dominant. We have developed a new methodology for multi-level modeling for pore scale fluid flow in porous media. The approach is to combine pore-scale analysis with Darcy-flow analysis using two types of X-ray CT images in different resolutions. Results of the numerical simulations showed a close match with the experimental results. The proposed methodology is an enhancement for analyzing mass transport and flow phenomena in rocks with complicated pore structure.

A streamline splitting pore-network approach for computationally inexpensive and accurate simulation of transport in porous media

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mehmani, Yashar; Oostrom, Martinus; Balhoff, Matthew

2014-03-20

Several approaches have been developed in the literature for solving flow and transport at the pore-scale. Some authors use a direct modeling approach where the fundamental flow and transport equations are solved on the actual pore-space geometry. Such direct modeling, while very accurate, comes at a great computational cost. Network models are computationally more efficient because the pore-space morphology is approximated. Typically, a mixed cell method (MCM) is employed for solving the flow and transport system which assumes pore-level perfect mixing. This assumption is invalid at moderate to high Peclet regimes. In this work, a novel Eulerian perspective on modelingmore » flow and transport at the pore-scale is developed. The new streamline splitting method (SSM) allows for circumventing the pore-level perfect mixing assumption, while maintaining the computational efficiency of pore-network models. SSM was verified with direct simulations and excellent matches were obtained against micromodel experiments across a wide range of pore-structure and fluid-flow parameters. The increase in the computational cost from MCM to SSM is shown to be minimal, while the accuracy of SSM is much higher than that of MCM and comparable to direct modeling approaches. Therefore, SSM can be regarded as an appropriate balance between incorporating detailed physics and controlling computational cost. The truly predictive capability of the model allows for the study of pore-level interactions of fluid flow and transport in different porous materials. In this paper, we apply SSM and MCM to study the effects of pore-level mixing on transverse dispersion in 3D disordered granular media.« less

Application of a pore-scale reactive transport model to a natural analog for reaction-induced pore alterations

DOE PAGES

Yoon, Hongkyu; Major, Jonathan; Dewers, Thomas; ...

2017-01-05

Dissolved CO 2 in the subsurface resulting from geological CO 2 storage may react with minerals in fractured rocks, confined aquifers, or faults, resulting in mineral precipitation and dissolution. The overall rate of reaction can be affected by coupled processes including hydrodynamics, transport, and reactions at the (sub) pore-scale. In this work pore-scale modeling of coupled fluid flow, reactive transport, and heterogeneous reactions at the mineral surface is applied to account for permeability alterations caused by precipitation-induced pore-blocking. This paper is motivated by observations of CO 2 seeps from a natural CO 2 sequestration analog, Crystal Geyser, Utah. Observations alongmore » the surface exposure of the Little Grand Wash fault indicate the lateral migration of CO 2 seep sites (i.e., alteration zones) of 10–50 m width with spacing on the order of ~100 m over time. Sandstone permeability in alteration zones is reduced by 3–4 orders of magnitude by carbonate cementation compared to unaltered zones. One granular porous medium and one fracture network systems are used to conceptually represent permeable porous media and locations of conduits controlled by fault-segment intersections and/or topography, respectively. Simulation cases accounted for a range of reaction regimes characterized by the Damköhler (Da) and Peclet (Pe) numbers. Pore-scale simulation results demonstrate that combinations of transport (Pe), geochemical conditions (Da), solution chemistry, and pore and fracture configurations contributed to match key patterns observed in the field of how calcite precipitation alters flow paths by pore plugging. This comparison of simulation results with field observations reveals mechanistic explanations of the lateral migration and enhances our understanding of subsurface processes associated with the CO 2 injection. In addition, permeability and porosity relations are constructed from pore-scale simulations which account for a range of reaction regimes characterized by the Da and Pe numbers. Finally, the functional relationships obtained from pore-scale simulations can be used in a continuum scale model that may account for large-scale phenomena mimicking lateral migration of surface CO 2 seeps.« less

Investigation of Coupled model of Pore network and Continuum in shale gas

NASA Astrophysics Data System (ADS)

Cao, G.; Lin, M.

2016-12-01

Flow in shale spanning over many scales, makes the majority of conventional treatment methods disabled. For effectively simulating, a coupled model of pore-scale and continuum-scale was proposed in this paper. Based on the SEM image, we decompose organic-rich-shale into two subdomains: kerogen and inorganic matrix. In kerogen, the nanoscale pore-network is the main storage space and migration pathway so that the molecular phenomena (slip and diffusive transport) is significant. Whereas, inorganic matrix, with relatively large pores and micro fractures, the flow is approximate to Darcy. We use pore-scale network models (PNM) to represent kerogen and continuum-scale models (FVM or FEM) to represent matrix. Finite element mortars are employed to couple pore- and continuum-scale models by enforcing continuity of pressures and fluxes at shared boundary interfaces. In our method, the process in the coupled model is described by pressure square equation, and uses Dirichlet boundary conditions. We discuss several problems: the optimal element number of mortar faces, two categories boundary faces of pore network, the difference between 2D and 3D models, and the difference between continuum models FVM and FEM in mortars. We conclude that: (1) too coarse mesh in mortars will decrease the accuracy, while too fine mesh will lead to an ill-condition even singular system, the optimal element number is depended on boundary pores and nodes number. (2) pore network models are adjacent to two different mortar faces (PNM to PNM, PNM to continuum model), incidental repeated mortar nodes must be deleted. (3) 3D models can be replaced by 2D models under certain condition. (4) FVM is more convenient than FEM, for its simplicity in assigning interface nodes pressure and calculating interface fluxes. This work is supported by the Strategic Priority Research Program of the Chinese Academy of Sciences (XDB10020302), the 973 Program (2014CB239004), the Key Instrument Developing Project of the CAS (ZDYZ2012-1-08-02), the National Natural Science Foundation of China (41574129).

A New Dual-Pore Formation Factor Model: A Percolation Network Study and Comparison to Experimental Data

NASA Astrophysics Data System (ADS)

Tang, Y. B.; Li, M.; Bernabe, Y.

2014-12-01

We modeled the electrical transport behavior of dual-pore carbonate rocks in this paper. Based on experimental data of a carbonate reservoir in China, we simply considered the low porosity samples equivalent to the matrix (micro-pore system) of the high porosity samples. For modeling the bimodal porous media, we considered that the matrix is homogeneous and interconnected. The connectivity and the pore size distribution of macro-pore system are varied randomly. Both pore systems are supposed to act electrically in parallel, connected at the nodes, where the fluid exchange takes place, an approach previously used by Bauer et al. (2012). Then, the effect of the properties of matrix, the pore size distribution and connectivity of macro-pore system on petrophysical properties of carbonates can be investigated. We simulated electrical current through networks in three-dimensional simple cubic (SC) and body-center cubic (BCC) with different coordination numbers and different pipe radius distributions of macro-pore system. Based on the simulation results, we found that the formation factor obeys a "universal" scaling relationship (i.e. independent of lattice type), 1/F∝eγz, where γ is a function of the normalized standard deviation of the pore radius distribution of macro-pore system and z is the coordination number of macro-pore system. This relationship is different from the classic "universal power law" in percolation theory. A formation factor model was inferred on the basis of the scaling relationship mentioned above and several scale-invariant quantities (such as hydraulic radius rH and throat length l of macro-pore). Several methods were developed to estimate corresponding parameters of the new model with conventional core analyses. It was satisfactorily tested against experimental data, including some published experimental data. Furthermore, the relationship between water saturation and resistivity in dual-pore carbonates was discussed based on the new model.

Pore-scale simulation of calcium carbonate precipitation and dissolution under highly supersaturated conditions in a microfludic pore network

NASA Astrophysics Data System (ADS)

Yoon, H.; Dewers, T. A.; Valocchi, A. J.; Werth, C. J.

2011-12-01

Dissolved CO2 during geological CO2 storage may react with minerals in fractured rocks or confined aquifers and cause mineral precipitation. The overall rate of reaction can be affected by coupled processes among hydrodynamics, transport, and reactions at pore-scale. Pore-scale models of coupled fluid flow, reactive transport, and CaCO3 precipitation and dissolution are applied to account for transient experimental results of CaCO3 precipitation and dissolution under highly supersaturated conditions in a microfluidic pore network (i.e., micromodel). Pore-scale experiments in the micromodel are used as a basis for understanding coupled physics of systems perturbed by geological CO2 injection. In the micromodel, precipitation is induced by transverse mixing along the centerline in pore bodies. Overall, the pore-scale model qualitatively captured the governing physics of reactions such as precipitate morphology, precipitation rate, and maximum precipitation area in first few pore spaces. In particular, we found that proper estimation of the effective diffusion coefficient and the reactive surface area is necessary to adequately simulate precipitation and dissolution rates. As the model domain increases, the effect of flow patterns affected by precipitation on the overall reaction rate also increases. The model is also applied to account for the effect of different reaction rate laws on mineral precipitation and dissolution at pore-scale. Reaction rate laws tested include the linear rate law, nonlinear power law, and newly-developed rate law based on in-situ measurements at nano scale in the literature. Progress on novel methods for upscaling pore-scale models for reactive transport are discussed, and are being applied to mineral precipitation patterns observed in natural analogues. H.Y. and T. D. were supported as part of the Center for Frontiers of Subsurface Energy Security, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Award Number DE-SC0001114. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

High Fidelity Computational Analysis of CO2 Trapping at Pore Scales

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kumar, Vinod

2013-07-13

With an alarming rise in carbon dioxide (CO2) emission from anthropogenic sources, CO2 sequestration has become an attractive choice to mitigate the emission. Some popular storage media for CO{sub 2} are oil reservoirs, deep coal-bed, and deep oceanic-beds. These have been used for the long term CO{sub 2} storage. Due to special lowering viscosity and surface tension property of CO{sub 2}, it has been widely used for enhanced oil recovery. The sites for CO{sub 2} sequestration or enhanced oil recovery mostly consist of porous rocks. Lack of knowledge of molecular mobility under confinement and molecule-surface interactions between CO2 and naturalmore » porous media results in generally governed by unpredictable absorption kinetics and total absorption capacity for injected fluids, and therefore, constitutes barriers to the deployment of this technology. Therefore, it is important to understand the flow dynamics of CO{sub 2} through the porous microstructures at the finest scale (pore-scale) to accurately predict the storage potential and long-term dynamics of the sequestered CO{sub 2}. This report discusses about pore-network flow modeling approach using variational method and analyzes simulated results this method simulations at pore-scales for idealized network and using Berea Sandstone CT scanned images. Variational method provides a promising way to study the kinetic behavior and storage potential at the pore scale in the presence of other phases. The current study validates variational solutions for single and two-phase Newtonian and single phase non-Newtonian flow through angular pores for special geometries whose analytical and/or empirical solutions are known. The hydraulic conductance for single phase flow through a triangular duct was also validated against empirical results derived from lubricant theory.« less

Understanding Hydraulic Fracturing: A Multi-Scale Problem

DOE PAGES

Hyman, Jeffrey De'Haven; Gimenez Martinez, Joaquin; Viswanathan, Hari S.; ...

2016-09-05

Despite the impact that hydraulic fracturing has had on the energy sector, the physical mechanisms that control its efficiency and environmental impacts remain poorly understood in part because the length scales involved range from nano-meters to kilo-meters. We characterize flow and transport in shale formations across and between these scales using integrated computational, theoretical, and experimental efforts. At the field scale, we use discrete fracture network modeling to simulate production at a well site whose fracture network is based on a site characterization of a shale formation. At the core scale, we use triaxial fracture experiments and a finite-element discrete-elementmore » fracture propagation model with a coupled fluid solver to study dynamic crack propagation in low permeability shale. We use lattice Boltzmann pore-scale simulations and microfluidic experiments in both synthetic and real micromodels to study pore-scale flow phenomenon such as multiphase flow and mixing. A mechanistic description and integration of these multiple scales is required for accurate predictions of production and the eventual optimization of hydrocarbon extraction from unconventional reservoirs.« less

Laboratory measurements of shock propagation through spherical cavities in an optically accessible polymer.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chojnicki, Kirsten; Cooper, Marcia A.; Guo, Shuyue

Pore-scale aperture effects on flow in pore networks was studied in the laboratory to provide a parameterization for use in transport models. Four cases were considered: regular and irregular pillar/pore alignment with and without an aperture. The velocity field of each case was measured and simulated, providing quantitatively comparable results. Two aperture effect parameterizations were considered: permeability and transmission. Permeability values varied by an order of magnitude between the cases with and without apertures. However, transmission did not correlate with permeability. Despite having much greater permeability the regular aperture case permitted less transmission than the regular case. Moreover, both irregularmore » cases had greater transmission than the regular cases, a difference not supported by the permeabilities. Overall, these findings suggest that pore-scale aperture effects on flow though a pore-network may not be adequately captured by properties such as permeability for applications that are interested in determining particle transport volume and timing.« less

Multiscale Pore Throat Network Reconstruction of Tight Porous Media Constrained by Mercury Intrusion Capillary Pressure and Nuclear Magnetic Resonance Measurements

NASA Astrophysics Data System (ADS)

Xu, R.; Prodanovic, M.

2017-12-01

Due to the low porosity and permeability of tight porous media, hydrocarbon productivity strongly depends on the pore structure. Effective characterization of pore/throat sizes and reconstruction of their connectivity in tight porous media remains challenging. Having a representative pore throat network, however, is valuable for calculation of other petrophysical properties such as permeability, which is time-consuming and costly to obtain by experimental measurements. Due to a wide range of length scales encountered, a combination of experimental methods is usually required to obtain a comprehensive picture of the pore-body and pore-throat size distributions. In this work, we combine mercury intrusion capillary pressure (MICP) and nuclear magnetic resonance (NMR) measurements by percolation theory to derive pore-body size distribution, following the work by Daigle et al. (2015). However, in their work, the actual pore-throat sizes and the distribution of coordination numbers are not well-defined. To compensate for that, we build a 3D unstructured two-scale pore throat network model initialized by the measured porosity and the calculated pore-body size distributions, with a tunable pore-throat size and coordination number distribution, which we further determine by matching the capillary pressure vs. saturation curve from MICP measurement, based on the fact that the mercury intrusion process is controlled by both the pore/throat size distributions and the connectivity of the pore system. We validate our model by characterizing several core samples from tight Middle East carbonate, and use the network model to predict the apparent permeability of the samples under single phase fluid flow condition. Results show that the permeability we get is in reasonable agreement with the Coreval experimental measurements. The pore throat network we get can be used to further calculate relative permeability curves and simulate multiphase flow behavior, which will provide valuable insights into the production optimization and enhanced oil recovery design.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yoon, Hongkyu; Major, Jonathan; Dewers, Thomas

Dissolved CO 2 in the subsurface resulting from geological CO 2 storage may react with minerals in fractured rocks, confined aquifers, or faults, resulting in mineral precipitation and dissolution. The overall rate of reaction can be affected by coupled processes including hydrodynamics, transport, and reactions at the (sub) pore-scale. In this work pore-scale modeling of coupled fluid flow, reactive transport, and heterogeneous reactions at the mineral surface is applied to account for permeability alterations caused by precipitation-induced pore-blocking. This paper is motivated by observations of CO 2 seeps from a natural CO 2 sequestration analog, Crystal Geyser, Utah. Observations alongmore » the surface exposure of the Little Grand Wash fault indicate the lateral migration of CO 2 seep sites (i.e., alteration zones) of 10–50 m width with spacing on the order of ~100 m over time. Sandstone permeability in alteration zones is reduced by 3–4 orders of magnitude by carbonate cementation compared to unaltered zones. One granular porous medium and one fracture network systems are used to conceptually represent permeable porous media and locations of conduits controlled by fault-segment intersections and/or topography, respectively. Simulation cases accounted for a range of reaction regimes characterized by the Damköhler (Da) and Peclet (Pe) numbers. Pore-scale simulation results demonstrate that combinations of transport (Pe), geochemical conditions (Da), solution chemistry, and pore and fracture configurations contributed to match key patterns observed in the field of how calcite precipitation alters flow paths by pore plugging. This comparison of simulation results with field observations reveals mechanistic explanations of the lateral migration and enhances our understanding of subsurface processes associated with the CO 2 injection. In addition, permeability and porosity relations are constructed from pore-scale simulations which account for a range of reaction regimes characterized by the Da and Pe numbers. Finally, the functional relationships obtained from pore-scale simulations can be used in a continuum scale model that may account for large-scale phenomena mimicking lateral migration of surface CO 2 seeps.« less

Validation of model predictions of pore-scale fluid distributions during two-phase flow

NASA Astrophysics Data System (ADS)

Bultreys, Tom; Lin, Qingyang; Gao, Ying; Raeini, Ali Q.; AlRatrout, Ahmed; Bijeljic, Branko; Blunt, Martin J.

2018-05-01

Pore-scale two-phase flow modeling is an important technology to study a rock's relative permeability behavior. To investigate if these models are predictive, the calculated pore-scale fluid distributions which determine the relative permeability need to be validated. In this work, we introduce a methodology to quantitatively compare models to experimental fluid distributions in flow experiments visualized with microcomputed tomography. First, we analyzed five repeated drainage-imbibition experiments on a single sample. In these experiments, the exact fluid distributions were not fully repeatable on a pore-by-pore basis, while the global properties of the fluid distribution were. Then two fractional flow experiments were used to validate a quasistatic pore network model. The model correctly predicted the fluid present in more than 75% of pores and throats in drainage and imbibition. To quantify what this means for the relevant global properties of the fluid distribution, we compare the main flow paths and the connectivity across the different pore sizes in the modeled and experimental fluid distributions. These essential topology characteristics matched well for drainage simulations, but not for imbibition. This suggests that the pore-filling rules in the network model we used need to be improved to make reliable predictions of imbibition. The presented analysis illustrates the potential of our methodology to systematically and robustly test two-phase flow models to aid in model development and calibration.

Dispersion in 2D network: Effects of mixing rule at nodes and molecular diffusion

NASA Astrophysics Data System (ADS)

Wang, Y.; Tao, Q.; Li, M.

2017-12-01

We simulate solute transport in 2D network backbone characterized by pore connectivity and pore heterogeneity by particle-tracking method. In order to ensure the dispersion coefficient reaching an asymptotic value, we upscale dispersion from pore-scale to meter-scale by using periodic boundary condition. As comparison, two different flow mechanisms without or with dispersion in a capillary tube, namely mean flow and Taylor-Aris dispersion, are introduced to investigate the evolution of solute spreading. The longitudinal dispersion coefficient DLM without dispersion in a pipe can roughly be regarded as a parameter to quantify the impact of microscopic structure of porous media on solute spreading, which is smaller than that value DL of Taylor-Aris dispersion. The difference between them decreases with the enhancement of the disorder. The mixing rule at nodes has a minor effect on longitudinal spreading, but has a significant effect on transverse spreading, especially for the nearly homogeneous media. An increase of the disorder in network achieved by increasing pore size heterogeneity or/and decreasing pore connectivity diminishes the difference between two mixing rules. Besides, the evolution of longitudinal dispersion coefficient over diffusion presents three different patterns at different velocities for homogenous media, such as monotonically increasing trend, decreasing first and then increasing trend and monotonically decreasing trend. But all are replaced by power law for a high disorder. The simulation results also accurately predict the experimental dependence of the longitudinal coefficient on Peclet number Pe.

Validation of pore network simulations of ex-situ water distributions in a gas diffusion layer of proton exchange membrane fuel cells with X-ray tomographic images

NASA Astrophysics Data System (ADS)

Agaesse, Tristan; Lamibrac, Adrien; Büchi, Felix N.; Pauchet, Joel; Prat, Marc

2016-11-01

Understanding and modeling two-phase flows in the gas diffusion layer (GDL) of proton exchange membrane fuel cells are important in order to improve fuel cells performance. They are scientifically challenging because of the peculiarities of GDLs microstructures. In the present work, simulations on a pore network model are compared to X-ray tomographic images of water distributions during an ex-situ water invasion experiment. A method based on watershed segmentation was developed to extract a pore network from the 3D segmented image of the dry GDL. Pore network modeling and a full morphology model were then used to perform two-phase simulations and compared to the experimental data. The results show good agreement between experimental and simulated microscopic water distributions. Pore network extraction parameters were also benchmarked using the experimental data and results from full morphology simulations.

Developing an Effective Model for Shale Gas Flow in Nano-scale Pore Clusters based on FIB-SEM Images

NASA Astrophysics Data System (ADS)

Jiang, W. B.; Lin, M.; Yi, Z. X.; Li, H. S.

2016-12-01

Nano-scale pores existed in the form of clusters are the controlling void space in shale gas reservoir. Gas transport in nanopores which has a significant influence on shale gas' recoverability displays multiple transport regimes, including viscous, slippage flow and Knudsen diffusion. In addition, it is also influenced by pore space characteristics. For convenience and efficiency consideration, it is necessary to develop an upscaling model from nano pore to pore cluster scale. Existing models are more like framework functions that provide a format, because the parameters that represent pore space characteristics are underdetermined and may have multiple possibilities. Therefore, it is urgent to make them clear and obtained a model that is closer to reality. FIB-SEM imaging technology is able to acquire three dimensional images with nanometer resolution that nano pores can be visible. Based on the images of two shale samples, we used a high-precision pore network extraction algorithm to generate equivalent pore networks and simulate multiple regime (non-Darcy) flow in it. Several structural parameters can be obtained through pore network modelling. It is found that although the throat-radius distributions are very close, throat flux-radius distributions of different samples can be divided into two categories. The variation of tortuosity with pressure and the overall trend of throat-flux distribution changes with pressure are disclosed. A deeper understanding of shale gas flow in nano-scale pore clusters is obtained. After all, an upscaling model that connects absolute permeability, apparent permeability and other characteristic parameters is proposed, and the best parameter scheme considering throat number-radius distribution and flowing porosity for this model is selected out of three schemes based on pore scale results, and it can avoid multiple-solution problem and is useful in reservoir modelling and experiment result analysis, etc. This work is supported by the Strategic Priority Research Program of the Chinese Academy of Sciences (XDB10020302), the National Natural Science Foundation of China (41574129), the Key Instrument Developing Project of the CAS (ZDYZ2012-1-08-02), the 973 Program (2014CB239004).

A multiscale approach to accelerate pore-scale simulation of porous electrodes

NASA Astrophysics Data System (ADS)

Zheng, Weibo; Kim, Seung Hyun

2017-04-01

A new method to accelerate pore-scale simulation of porous electrodes is presented. The method combines the macroscopic approach with pore-scale simulation by decomposing a physical quantity into macroscopic and local variations. The multiscale method is applied to the potential equation in pore-scale simulation of a Proton Exchange Membrane Fuel Cell (PEMFC) catalyst layer, and validated with the conventional approach for pore-scale simulation. Results show that the multiscale scheme substantially reduces the computational cost without sacrificing accuracy.

Pore-Scale X-ray Micro-CT Imaging and Analysis of Oil Shales

NASA Astrophysics Data System (ADS)

Saif, T.

2015-12-01

The pore structure and the connectivity of the pore space during the pyrolysis of oil shales are important characteristics which determine hydrocarbon flow behaviour and ultimate recovery. We study the effect of temperature on the evolution of pore space and subsequent permeability on five oil shale samples: (1) Vernal Utah United States, (2) El Lajjun Al Karak Jordan, (3) Gladstone Queensland Australia (4) Fushun China and (5) Kimmerdige United Kingdom. Oil Shale cores of 5mm in diameter were pyrolized at 300, 400 and 500 °C. 3D imaging of 5mm diameter core samples was performed at 1μm voxel resolution using X-ray micro computed tomography (CT) and the evolution of the pore structures were characterized. The experimental results indicate that the thermal decomposition of kerogen at high temperatures is a major factor causing micro-scale changes in the internal structure of oil shales. At the early stage of pyrolysis, micron-scale heterogeneous pores were formed and with a further increase in temperature, the pores expanded and became interconnected by fractures. Permeability for each oil shale sample at each temperature was computed by simulation directly on the image voxels and by pore network extraction and simulation. Future work will investigate different samples and pursue insitu micro-CT imaging of oil shale pyrolysis to characterize the time evolution of the pore space.

Water permeability in hydrate-bearing sediments: A pore-scale study

NASA Astrophysics Data System (ADS)

Dai, Sheng; Seol, Yongkoo

2014-06-01

Permeability is a critical parameter governing methane flux and fluid flow in hydrate-bearing sediments; however, limited valid data are available due to experimental challenges. Here we investigate the relationship between apparent water permeability (k') and hydrate saturation (Sh), accounting for hydrate pore-scale growth habit and meso-scale heterogeneity. Results from capillary tube models rely on cross-sectional tube shapes and hydrate pore habits, thus are appropriate only for sediments with uniform hydrate distribution and known hydrate pore character. Given our pore network modeling results showing that accumulating hydrate in sediments decreases sediment porosity and increases hydraulic tortuosity, we propose a modified Kozeny-Carman model to characterize water permeability in hydrate-bearing sediments. This model agrees well with experimental results and can be easily implemented in reservoir simulators with no empirical variables other than Sh. Results are also relevant to flow through other natural sediments that undergo diagenesis, salt precipitation, or bio-clogging.

Evaluating the Global Precipitation Measurement mission with NOAA/NSSL Multi-Radar Multisensor: current status and future directions.

NASA Astrophysics Data System (ADS)

Kirstetter, P. E.; Petersen, W. A.; Gourley, J. J.; Kummerow, C. D.; Huffman, G. J.; Turk, J.; Tanelli, S.; Maggioni, V.; Anagnostou, E. N.; Hong, Y.; Schwaller, M.

2016-12-01

Natural gas production via hydraulic fracturing of shale has proliferated on a global scale, yet recovery factors remain low because production strategies are not based on the physics of flow in shale reservoirs. In particular, the physical mechanisms and time scales of depletion from the matrix into the simulated fracture network are not well understood, limiting the potential to optimize operations and reduce environmental impacts. Studying matrix flow is challenging because shale is heterogeneous and has porosity from the μm- to nm-scale. Characterizing nm-scale flow paths requires electron microscopy but the limited field of view does not capture the connectivity and heterogeneity observed at the mm-scale. Therefore, pore-scale models must link to larger volumes to simulate flow on the reservoir-scale. Upscaled models must honor the physics of flow, but at present there is a gap between cm-scale experiments and μm-scale simulations based on ex situ image data. To address this gap, we developed a synchrotron X-ray microscope with an in situ cell to simultaneously visualize and measure flow. We perform coupled flow and microtomography experiments on mm-scale samples from the Barnett, Eagle Ford and Marcellus reservoirs. We measure permeability at various pressures via the pulse-decay method to quantify effective stress dependence and the relative contributions of advective and diffusive mechanisms. Images at each pressure step document how microfractures, interparticle pores, and organic matter change with effective stress. Linking changes in the pore network to flow measurements motivates a physical model for depletion. To directly visualize flow, we measure imbibition rates using inert, high atomic number gases and image periodically with monochromatic beam. By imaging above/below X-ray adsorption edges, we magnify the signal of gas saturation in μm-scale porosity and nm-scale, sub-voxel features. Comparing vacuumed and saturated states yields image-based measurements of the distribution and time scales of imbibition. We also characterize nm-scale structure via focused ion beam tomography to quantify sub-voxel porosity and connectivity. The multi-scale image and flow data is used to develop a framework to upscale and benchmark pore-scale models.

Visualizing and measuring flow in shale matrix using in situ synchrotron X-ray microtomography

NASA Astrophysics Data System (ADS)

Kohli, A. H.; Kiss, A. M.; Kovscek, A. R.; Bargar, J.

2017-12-01

Natural gas production via hydraulic fracturing of shale has proliferated on a global scale, yet recovery factors remain low because production strategies are not based on the physics of flow in shale reservoirs. In particular, the physical mechanisms and time scales of depletion from the matrix into the simulated fracture network are not well understood, limiting the potential to optimize operations and reduce environmental impacts. Studying matrix flow is challenging because shale is heterogeneous and has porosity from the μm- to nm-scale. Characterizing nm-scale flow paths requires electron microscopy but the limited field of view does not capture the connectivity and heterogeneity observed at the mm-scale. Therefore, pore-scale models must link to larger volumes to simulate flow on the reservoir-scale. Upscaled models must honor the physics of flow, but at present there is a gap between cm-scale experiments and μm-scale simulations based on ex situ image data. To address this gap, we developed a synchrotron X-ray microscope with an in situ cell to simultaneously visualize and measure flow. We perform coupled flow and microtomography experiments on mm-scale samples from the Barnett, Eagle Ford and Marcellus reservoirs. We measure permeability at various pressures via the pulse-decay method to quantify effective stress dependence and the relative contributions of advective and diffusive mechanisms. Images at each pressure step document how microfractures, interparticle pores, and organic matter change with effective stress. Linking changes in the pore network to flow measurements motivates a physical model for depletion. To directly visualize flow, we measure imbibition rates using inert, high atomic number gases and image periodically with monochromatic beam. By imaging above/below X-ray adsorption edges, we magnify the signal of gas saturation in μm-scale porosity and nm-scale, sub-voxel features. Comparing vacuumed and saturated states yields image-based measurements of the distribution and time scales of imbibition. We also characterize nm-scale structure via focused ion beam tomography to quantify sub-voxel porosity and connectivity. The multi-scale image and flow data is used to develop a framework to upscale and benchmark pore-scale models.

Multiphase flow predictions from carbonate pore space images using extracted network models

NASA Astrophysics Data System (ADS)

Al-Kharusi, Anwar S.; Blunt, Martin J.

2008-06-01

A methodology to extract networks from pore space images is used to make predictions of multiphase transport properties for subsurface carbonate samples. The extraction of the network model is based on the computation of the location and sizes of pores and throats to create a topological representation of the void space of three-dimensional (3-D) rock images, using the concept of maximal balls. In this work, we follow a multistaged workflow. We start with a 2-D thin-section image; convert it statistically into a 3-D representation of the pore space; extract a network model from this image; and finally, simulate primary drainage, waterflooding, and secondary drainage flow processes using a pore-scale simulator. We test this workflow for a reservoir carbonate rock. The network-predicted absolute permeability is similar to the core plug measured value and the value computed on the 3-D void space image using the lattice Boltzmann method. The predicted capillary pressure during primary drainage agrees well with a mercury-air experiment on a core sample, indicating that we have an adequate representation of the rock's pore structure. We adjust the contact angles in the network to match the measured waterflood and secondary drainage capillary pressures. We infer a significant degree of contact angle hysteresis. We then predict relative permeabilities for primary drainage, waterflooding, and secondary drainage that agree well with laboratory measured values. This approach can be used to predict multiphase transport properties when wettability and pore structure vary in a reservoir, where experimental data is scant or missing. There are shortfalls to this approach, however. We compare results from three networks, one of which was derived from a section of the rock containing vugs. Our method fails to predict properties reliably when an unrepresentative image is processed to construct the 3-D network model. This occurs when the image volume is not sufficient to represent the geological variations observed in a core plug sample.

Comparison of Pore-Network and Lattice Boltzmann Models for Pore-Scale Modeling of Geological Storage of CO2 in Natural Reservoir Rocks

NASA Astrophysics Data System (ADS)

Kohanpur, A. H.; Chen, Y.; Valocchi, A. J.; Tudek, J.; Crandall, D.

2016-12-01

CO2-brine flow in deep natural rocks is the focus of attention in geological storage of CO2. Understanding rock/flow properties at pore-scale is a vital component in field-scale modeling and prediction of fate of injected CO2. There are many challenges in working at the pore scale, such as size and selection of representative elementary volume (REV), particularly for material with complex geometry and heterogeneity, and the high computational costs. These issues factor into trade-offs that need to be made in choosing and applying pore-scale models. On one hand, pore-network modeling (PNM) simplifies the geometry and flow equations but can provide characteristic curves on fairly large samples. On the other hand, the lattice Boltzmann method (LBM) solves Navier-Stokes equations on the real geometry but is limited to small samples due to its high computational costs. Thus, both methods have some advantages but also face some challenges, which warrants a more detailed comparison and evaluation. In this study, we used industrial and micro-CT scans of actual reservoir rock samples to characterize pore structure at different resolutions. We ran LBM models directly on the characterized geometry and PNM on the equivalent 3D extracted network to determine single/two-phase flow properties during drainage and imbibition processes. Specifically, connectivity, absolute permeability, relative permeability curve, capillary pressure curve, and interface location are compared between models. We also did simulations on several subsamples from different locations including different domain sizes and orientations to encompass analysis of heterogeneity and isotropy. This work is primarily supported as part of the Center for Geologic Storage of CO2, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science and partially supported by the International Institute for Carbon-Neutral Energy Research (WPI-I2CNER) based at Kyushu University, Japan.

Evaluation of Micro- and Macro-Scale Petrophysical Characteristics of Lower Cretaceous Sandstone with Flow Modeling in µ-CT Imaged Geometry

NASA Astrophysics Data System (ADS)

Katsman, R.; Haruzi, P.; Waldmann, N.; Halisch, M.

2017-12-01

In this study petrophysical characteristics of rock samples from 3 successive outcrop layers of Hatira Formation Lower Cretaceous Sandstone in northen Israel were evaluated at micro- and macro-scales. The study was carried out by two complementary methods: using conventional experimental measurements of porosity, pore size distribution and permeability; and using a 3D µCT imaging and modeling of signle-phase flow in the real micro-scale sample geometry. The workfow included µ-CT scanning, image processing, image segmentation, and image analyses of pore network, followed by fluid flow simulations at a pore-scale. Upscaling the results of the micro-scale flow simulations yielded a macroscopic permeabilty tensor. Comparison of the upscaled and the experimentally measured rock properties demonstrated a reasonable agreement. In addition, geometrical (pore size distribution, surface area and tortuosity) and topological (Euler characteristic) characteristics of the grains and of the pore network were evaluated at a micro-scale. Statistical analyses of the samples for estimation of anisotropy and inhomogeneity of the porous media were conducted and the results agree with anisotropy and inhomogeneity of the upscaled permeabilty tensor. Isotropic pore orientation of the primary inter-granular porosity was identified in all three samples, whereas the characteristics of the secondary porosity were affected by precipitated cement and clay matrix within the primary pore network. Results of this study provide micro- and macro-scale characteristics of the Lower Cretaceous sandstone that is used in different places over the world as a reservoir for petroleum production and sequestration.

Dissolution Front Instabilities in Reacting Porous Media

NASA Astrophysics Data System (ADS)

Raoof, Amir; Spiers, Chris; Hassanizadeh, Majid

2013-04-01

The main objective of this research is to gain a better understanding of the relation between regime of reaction and dissolution front instability, leading to formation of channels or wormholes. Potential applications are geological sequestration of CO2 and acid-gas injection during enhanced oil recovery. The microscopic pore space is modeled using a multi-directional pore network, allowing for a distribution of pore coordination number, together with distribution of pore sizes. In order to simulate transport of multi-component chemical species, mass balance equations are solved within each element of the network (i.e., pore body and pore throat). We have considered advective and diffusive transport processes within the pore spaces together with multi-component chemical reactions, including both equilibrium and kinetic reactions. Using dimensionless scaling groups (such as Damköhler number and Péclet-Damköhler number) we characterized the dissolution front behavior, and by averaging over the network domain we calculated the evolution of porosity and permeability as well as flux-averaged concentration breakthrough curves. We obtain constitutive relations linking porosity and permeability, under conditions relevant to geological storage of CO2. Effect of distribution of reactive minerals is also evaluated and regime of reaction is shown to play a key role.

Reduced-Order Direct Numerical Simulation of Solute Transport in Porous Media

NASA Astrophysics Data System (ADS)

Mehmani, Yashar; Tchelepi, Hamdi

2017-11-01

Pore-scale models are an important tool for analyzing fluid dynamics in porous materials (e.g., rocks, soils, fuel cells). Current direct numerical simulation (DNS) techniques, while very accurate, are computationally prohibitive for sample sizes that are statistically representative of the porous structure. Reduced-order approaches such as pore-network models (PNM) aim to approximate the pore-space geometry and physics to remedy this problem. Predictions from current techniques, however, have not always been successful. This work focuses on single-phase transport of a passive solute under advection-dominated regimes and delineates the minimum set of approximations that consistently produce accurate PNM predictions. Novel network extraction (discretization) and particle simulation techniques are developed and compared to high-fidelity DNS simulations for a wide range of micromodel heterogeneities and a single sphere pack. Moreover, common modeling assumptions in the literature are analyzed and shown that they can lead to first-order errors under advection-dominated regimes. This work has implications for optimizing material design and operations in manufactured (electrodes) and natural (rocks) porous media pertaining to energy systems. This work was supported by the Stanford University Petroleum Research Institute for Reservoir Simulation (SUPRI-B).

Micro- and nano-X-ray computed-tomography: A step forward in the characterization of the pore network of a leached cement paste

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bossa, Nathan, E-mail: bossanathan@gmail.com; INERIS, Parc Technologique Alata, BP2, 60550 Verneuil-en-Halatte; iCEINT, CNRS, Duke Univ. International Consortium for the Environmental Implications of Nanotechnology, Aix-en-Provence

2015-01-15

Pore structure of leached cement pastes (w/c = 0.5) was studied for the first time from micro-scale down to the nano-scale by combining micro- and nano-X-ray computed tomography (micro- and nano-CT). This allowed assessing the 3D heterogeneity of the pore network along the cement profile (from the core to the altered layer) of almost the entire range of cement pore size, i.e. from capillary to gel pores. We successfully quantified an increase of porosity in the altered layer at both resolutions. Porosity is increasing from 1.8 to 6.1% and from 18 to 58% at the micro-(voxel = 1.81 μm) andmore » nano-scale (voxel = 63.5 nm) respectively. The combination of both CT allowed to circumvent weaknesses inherent of both investigation scales. In addition the connectivity and the channel size of the pore network were also evaluated to obtain a complete 3D pore network characterization at both scales.« less

Understanding hydraulic fracturing: a multi-scale problem.

PubMed

Hyman, J D; Jiménez-Martínez, J; Viswanathan, H S; Carey, J W; Porter, M L; Rougier, E; Karra, S; Kang, Q; Frash, L; Chen, L; Lei, Z; O'Malley, D; Makedonska, N

2016-10-13

Despite the impact that hydraulic fracturing has had on the energy sector, the physical mechanisms that control its efficiency and environmental impacts remain poorly understood in part because the length scales involved range from nanometres to kilometres. We characterize flow and transport in shale formations across and between these scales using integrated computational, theoretical and experimental efforts/methods. At the field scale, we use discrete fracture network modelling to simulate production of a hydraulically fractured well from a fracture network that is based on the site characterization of a shale gas reservoir. At the core scale, we use triaxial fracture experiments and a finite-discrete element model to study dynamic fracture/crack propagation in low permeability shale. We use lattice Boltzmann pore-scale simulations and microfluidic experiments in both synthetic and shale rock micromodels to study pore-scale flow and transport phenomena, including multi-phase flow and fluids mixing. A mechanistic description and integration of these multiple scales is required for accurate predictions of production and the eventual optimization of hydrocarbon extraction from unconventional reservoirs. Finally, we discuss the potential of CO2 as an alternative working fluid, both in fracturing and re-stimulating activities, beyond its environmental advantages.This article is part of the themed issue 'Energy and the subsurface'. © 2016 The Author(s).

Understanding hydraulic fracturing: a multi-scale problem

PubMed Central

Hyman, J. D.; Jiménez-Martínez, J.; Viswanathan, H. S.; Carey, J. W.; Porter, M. L.; Rougier, E.; Karra, S.; Kang, Q.; Frash, L.; Chen, L.; Lei, Z.; O’Malley, D.; Makedonska, N.

2016-01-01

Despite the impact that hydraulic fracturing has had on the energy sector, the physical mechanisms that control its efficiency and environmental impacts remain poorly understood in part because the length scales involved range from nanometres to kilometres. We characterize flow and transport in shale formations across and between these scales using integrated computational, theoretical and experimental efforts/methods. At the field scale, we use discrete fracture network modelling to simulate production of a hydraulically fractured well from a fracture network that is based on the site characterization of a shale gas reservoir. At the core scale, we use triaxial fracture experiments and a finite-discrete element model to study dynamic fracture/crack propagation in low permeability shale. We use lattice Boltzmann pore-scale simulations and microfluidic experiments in both synthetic and shale rock micromodels to study pore-scale flow and transport phenomena, including multi-phase flow and fluids mixing. A mechanistic description and integration of these multiple scales is required for accurate predictions of production and the eventual optimization of hydrocarbon extraction from unconventional reservoirs. Finally, we discuss the potential of CO2 as an alternative working fluid, both in fracturing and re-stimulating activities, beyond its environmental advantages. This article is part of the themed issue ‘Energy and the subsurface’. PMID:27597789

Characterizing 3-D flow velocity in evolving pore networks driven by CaCO3 precipitation and dissolution

NASA Astrophysics Data System (ADS)

Chojnicki, K. N.; Yoon, H.; Martinez, M. J.

2015-12-01

Understanding reactive flow in geomaterials is important for optimizing geologic carbon storage practices, such as using pore space efficiently. Flow paths can be complex in large degrees of geologic heterogeneities across scales. In addition, local heterogeneity can evolve as reactive transport processes alter the pore-scale morphology. For example, dissolved carbon dioxide may react with minerals in fractured rocks, confined aquifers, or faults, resulting in heterogeneous cementation (and/or dissolution) and evolving flow conditions. Both path and flow complexities are important and poorly characterized, making it difficult to determine their evolution with traditional 2-D transport models. Here we characterize the development of 3-D pore-scale flow with an evolving pore configuration due to calcium carbonate (CaCO3) precipitation and dissolution. A simple pattern of a microfluidic pore network is used initially and pore structures will become more complex due to precipitation and dissolution processes. At several stages of precipitation and dissolution, we directly visualize 3-D velocity vectors using micro particle image velocimetry and a laser scanning confocal microscope. Measured 3-D velocity vectors are then compared to 3-D simulated flow fields which will be used to simulate reactive transport. Our findings will highlight the importance of the 3-D flow dynamics and its impact on estimating reactive surface area over time. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. This material is based upon work supported as part of the Center for Frontiers of Subsurface Energy Security, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Award Number DE-SC0001114.

Machine learning framework for analysis of transport through complex networks in porous, granular media: A focus on permeability

NASA Astrophysics Data System (ADS)

van der Linden, Joost H.; Narsilio, Guillermo A.; Tordesillas, Antoinette

2016-08-01

We present a data-driven framework to study the relationship between fluid flow at the macroscale and the internal pore structure, across the micro- and mesoscales, in porous, granular media. Sphere packings with varying particle size distribution and confining pressure are generated using the discrete element method. For each sample, a finite element analysis of the fluid flow is performed to compute the permeability. We construct a pore network and a particle contact network to quantify the connectivity of the pores and particles across the mesoscopic spatial scales. Machine learning techniques for feature selection are employed to identify sets of microstructural properties and multiscale complex network features that optimally characterize permeability. We find a linear correlation (in log-log scale) between permeability and the average closeness centrality of the weighted pore network. With the pore network links weighted by the local conductance, the average closeness centrality represents a multiscale measure of efficiency of flow through the pore network in terms of the mean geodesic distance (or shortest path) between all pore bodies in the pore network. Specifically, this study objectively quantifies a hypothesized link between high permeability and efficient shortest paths that thread through relatively large pore bodies connected to each other by high conductance pore throats, embodying connectivity and pore structure.

Porous Electrodes I: Numerical Simulation Using Random Network and Single Pore Models.

DTIC Science & Technology

1984-01-31

characteristic of Zn and ZnO ) and scaling them down to the magnitude of a unit pore size- approximately 10i in diameter. We define a characteristic...supported by the Office of Naval Research under contract N00014-81-K-0339. 11 - 15 - REFERENCES 1. R. de Levis in Advances in Electrochemistry and...P. 3. Hendra Dr. C. E. Mueller Department of Chemistry The Electrochemistry Branch University of Southampton Naval Surface Weapons Center

Dynamic pore-scale network model (PNM) of water imbibition in porous media

NASA Astrophysics Data System (ADS)

Li, J.; McDougall, S. R.; Sorbie, K. S.

2017-09-01

A dynamic pore-scale network model is presented which simulates 2-phase oil/water displacement during water imbibition by explicitly modelling intra-pore dynamic bulk and film flows using a simple local model. A new dynamic switching parameter, λ, is proposed within this model which is able to simulate the competition between local capillary forces and viscous forces over a very wide range of flow conditions. This quantity (λ) determines the primary pore filling mechanism during imbibition; i.e. whether the dominant force is (i) piston-like displacement under viscous forces, (ii) film swelling/collapse and snap-off due to capillary forces, or (iii) some intermediate local combination of both mechanisms. A series of 2D dynamic pore network simulations is presented which shows that the λ-model can satisfactorily reproduce and explain different filling regimes of water imbibition over a wide range of capillary numbers (Ca) and viscosity ratios (M). These imbibition regimes are more complex than those presented under drainage by (Lenormand et al. (1983)), since they are determined by a wider group of control parameters. Our simulations show that there is a coupling between viscous and capillary forces that is much less important in drainage. The effects of viscosity ratio during imbibition are apparent even under conditions of very slow flow (low Ca)-displacements that would normally be expected to be completely capillary dominated. This occurs as a result of the wetting films having a much greater relative mobility in the higher M cases (e.g. M = 10) thus leading to a higher level of film swelling/snap-off, resulting in local oil cluster bypassing and trapping, and hence a poorer oil recovery. This deeper coupled viscous mechanism is the underlying reason why the microscopic displacement efficiency is lower for higher M cases in water imbibition processes. Additional results are presented from the dynamic model on the corresponding effluent fractional flows (fw) and global pressure drops (ΔP) as functions of capillary number and viscosity ratio. These results indicate that unsteady-state (USS) relatively permeabilities in imbibition should be inherently rate dependent.

Percolation Pore Network Study on the Residue Gas Saturation of Dry Reservoir Rocks

NASA Astrophysics Data System (ADS)

Cheng, T.; Tang, Y. B.; Zou, G. Y.; Jiang, K.; Li, M.

2014-12-01

We tried to model the effect of pore size heterogeneity and pore connectivity on the residue gas saturation for dry gas reservoir rocks. If we consider that snap-off does not exist and only piston displacement takes place in all pores with the same size during imbibition process, in the extreme case, the residue gas saturation will be equal to zero. Thus we can suppose that the residue gas saturation of dry rocks is mainly controlled by the pore size distribution. To verify the assumption, percolation pore networks (i.e., three-dimensional simple cubic (SC) and body-center cubic (BCC)) were used in the study. The connectivity and the pore size distribution in percolation pore network could be changed randomly. The concept of water phase connectivity zw(i.e., water coordination number) and gas phase connectivity zg (i.e., gas coordination number) was introduced here. zw and zg will change during simulation and can be estimated numerically from the results of simulations through gradually saturated networks by water. The Simulation results show that when zg less than or equal to 1.5 during water quasi - static imbibition, the gas will be trapped in rock pores. Network simulation results also shows that the residue gas saturation Srg follows a power law relationship (i.e.,Srg∝σrα, where σr is normalized standard deviation of the pore radius distribution, and exponent α is a function of coordination number). This indicates that the residue gas saturation has no explicit relationship with porosity and permeability as it should have in light of previous study, pore radius distribution is the principal factor in determining the residue gas saturation of dry reservoir rocks.

Lattice Boltzmann simulation of immiscible fluid displacement in porous media: Homogeneous versus heterogeneous pore network

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Haihu, E-mail: haihu.liu@mail.xjtu.edu.cn; James Weir Fluids Laboratory, Department of Mechanical and Aerospace Engineering, University of Strathclyde, Glasgow G1 1XJ; Department of Civil and Environmental Engineering, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801

Injection of anthropogenic carbon dioxide (CO{sub 2}) into geological formations is a promising approach to reduce greenhouse gas emissions into the atmosphere. Predicting the amount of CO{sub 2} that can be captured and its long-term storage stability in subsurface requires a fundamental understanding of multiphase displacement phenomena at the pore scale. In this paper, the lattice Boltzmann method is employed to simulate the immiscible displacement of a wetting fluid by a non-wetting one in two microfluidic flow cells, one with a homogeneous pore network and the other with a randomly heterogeneous pore network. We have identified three different displacement patterns,more » namely, stable displacement, capillary fingering, and viscous fingering, all of which are strongly dependent upon the capillary number (Ca), viscosity ratio (M), and the media heterogeneity. The non-wetting fluid saturation (S{sub nw}) is found to increase nearly linearly with logCa for each constant M. Increasing M (viscosity ratio of non-wetting fluid to wetting fluid) or decreasing the media heterogeneity can enhance the stability of the displacement process, resulting in an increase in S{sub nw}. In either pore networks, the specific interfacial length is linearly proportional to S{sub nw} during drainage with equal proportionality constant for all cases excluding those revealing considerable viscous fingering. Our numerical results confirm the previous experimental finding that the steady state specific interfacial length exhibits a linear dependence on S{sub nw} for either favorable (M ≥ 1) or unfavorable (M < 1) displacement, and the slope is slightly higher for the unfavorable displacement.« less

Numerical simulation on hydromechanical coupling in porous media adopting three-dimensional pore-scale model.

PubMed

Liu, Jianjun; Song, Rui; Cui, Mengmeng

2014-01-01

A novel approach of simulating hydromechanical coupling in pore-scale models of porous media is presented in this paper. Parameters of the sandstone samples, such as the stress-strain curve, Poisson's ratio, and permeability under different pore pressure and confining pressure, are tested in laboratory scale. The micro-CT scanner is employed to scan the samples for three-dimensional images, as input to construct the model. Accordingly, four physical models possessing the same pore and rock matrix characteristics as the natural sandstones are developed. Based on the micro-CT images, the three-dimensional finite element models of both rock matrix and pore space are established by MIMICS and ICEM software platform. Navier-Stokes equation and elastic constitutive equation are used as the mathematical model for simulation. A hydromechanical coupling analysis in pore-scale finite element model of porous media is simulated by ANSYS and CFX software. Hereby, permeability of sandstone samples under different pore pressure and confining pressure has been predicted. The simulation results agree well with the benchmark data. Through reproducing its stress state underground, the prediction accuracy of the porous rock permeability in pore-scale simulation is promoted. Consequently, the effects of pore pressure and confining pressure on permeability are revealed from the microscopic view.

Numerical Simulation on Hydromechanical Coupling in Porous Media Adopting Three-Dimensional Pore-Scale Model

PubMed Central

Liu, Jianjun; Song, Rui; Cui, Mengmeng

2014-01-01

A novel approach of simulating hydromechanical coupling in pore-scale models of porous media is presented in this paper. Parameters of the sandstone samples, such as the stress-strain curve, Poisson's ratio, and permeability under different pore pressure and confining pressure, are tested in laboratory scale. The micro-CT scanner is employed to scan the samples for three-dimensional images, as input to construct the model. Accordingly, four physical models possessing the same pore and rock matrix characteristics as the natural sandstones are developed. Based on the micro-CT images, the three-dimensional finite element models of both rock matrix and pore space are established by MIMICS and ICEM software platform. Navier-Stokes equation and elastic constitutive equation are used as the mathematical model for simulation. A hydromechanical coupling analysis in pore-scale finite element model of porous media is simulated by ANSYS and CFX software. Hereby, permeability of sandstone samples under different pore pressure and confining pressure has been predicted. The simulation results agree well with the benchmark data. Through reproducing its stress state underground, the prediction accuracy of the porous rock permeability in pore-scale simulation is promoted. Consequently, the effects of pore pressure and confining pressure on permeability are revealed from the microscopic view. PMID:24955384

Development of a pore network simulation model to study nonaqueous phase liquid dissolution

USGS Publications Warehouse

Dillard, Leslie A.; Blunt, Martin J.

2000-01-01

A pore network simulation model was developed to investigate the fundamental physics of nonequilibrium nonaqueous phase liquid (NAPL) dissolution. The network model is a lattice of cubic chambers and rectangular tubes that represent pore bodies and pore throats, respectively. Experimental data obtained by Powers [1992] were used to develop and validate the model. To ensure the network model was representative of a real porous medium, the pore size distribution of the network was calibrated by matching simulated and experimental drainage and imbibition capillary pressure‐saturation curves. The predicted network residual styrene blob‐size distribution was nearly identical to the observed distribution. The network model reproduced the observed hydraulic conductivity and produced relative permeability curves that were representative of a poorly consolidated sand. Aqueous‐phase transport was represented by applying the equation for solute flux to the network tubes and solving for solute concentrations in the network chambers. Complete mixing was found to be an appropriate approximation for calculation of chamber concentrations. Mass transfer from NAPL blobs was represented using a corner diffusion model. Predicted results of solute concentration versus Peclet number and of modified Sherwood number versus Peclet number for the network model compare favorably with experimental data for the case in which NAPL blob dissolution was negligible. Predicted results of normalized effluent concentration versus pore volume for the network were similar to the experimental data for the case in which NAPL blob dissolution occurred with time.

Pore-scale simulations of drainage in granular materials: Finite size effects and the representative elementary volume

NASA Astrophysics Data System (ADS)

Yuan, Chao; Chareyre, Bruno; Darve, Félix

2016-09-01

A pore-scale model is introduced for two-phase flow in dense packings of polydisperse spheres. The model is developed as a component of a more general hydromechanical coupling framework based on the discrete element method, which will be elaborated in future papers and will apply to various processes of interest in soil science, in geomechanics and in oil and gas production. Here the emphasis is on the generation of a network of pores mapping the void space between spherical grains, and the definition of local criteria governing the primary drainage process. The pore space is decomposed by Regular Triangulation, from which a set of pores connected by throats are identified. A local entry capillary pressure is evaluated for each throat, based on the balance of capillary pressure and surface tension at equilibrium. The model reflects the possible entrapment of disconnected patches of the receding wetting phase. It is validated by a comparison with drainage experiments. In the last part of the paper, a series of simulations are reported to illustrate size and boundary effects, key questions when studying small samples made of spherical particles be it in simulations or experiments. Repeated tests on samples of different sizes give evolution of water content which are not only scattered but also strongly biased for small sample sizes. More than 20,000 spheres are needed to reduce the bias on saturation below 0.02. Additional statistics are generated by subsampling a large sample of 64,000 spheres. They suggest that the minimal sampling volume for evaluating saturation is one hundred times greater that the sampling volume needed for measuring porosity with the same accuracy. This requirement in terms of sample size induces a need for efficient computer codes. The method described herein has a low algorithmic complexity in order to satisfy this requirement. It will be well suited to further developments toward coupled flow-deformation problems in which evolution of the microstructure require frequent updates of the pore network.

Wettability effect on capillary trapping of supercritical CO2 at pore-scale: micromodel experiment and numerical modeling

NASA Astrophysics Data System (ADS)

Hu, R.; Wan, J.

2015-12-01

Wettability of reservoir minerals along pore surfaces plays a controlling role in capillary trapping of supercritical (sc) CO2 in geologic carbon sequestration. The mechanisms controlling scCO2 residual trapping are still not fully understood. We studied the effect of pore surface wettability on CO2 residual saturation at the pore-scale using engineered high pressure and high temperature micromodel (transparent pore networks) experiments and numerical modeling. Through chemical treatment of the micromodel pore surfaces, water-wet, intermediate-wet, and CO2-wet micromodels can be obtained. Both drainage and imbibition experiments were conducted at 8.5 MPa and 45 °C with controlled flow rate. Dynamic images of fluid-fluid displacement processes were recorded using a microscope with a CCD camera. Residual saturations were determined by analysis of late stage imbibition images of flow path structures. We performed direct numerical simulations of the full Navier-Stokes equations using a volume-of-fluid based finite-volume framework for the primary drainage and the followed imbibition for the micromodel experiments with different contact angles. The numerical simulations agreed well with our experimental observations. We found that more scCO2 can be trapped within the CO2-wet micromodel whereas lower residual scCO2 saturation occurred within the water-wet micromodels in both our experiments and the numerical simulations. These results provide direct and consistent evidence of the effect of wettability, and have important implications for scCO2 trapping in geologic carbon sequestration.

Construction of pore network models for Berea and Fontainebleau sandstones using non-linear programing and optimization techniques

NASA Astrophysics Data System (ADS)

Sharqawy, Mostafa H.

2016-12-01

Pore network models (PNM) of Berea and Fontainebleau sandstones were constructed using nonlinear programming (NLP) and optimization methods. The constructed PNMs are considered as a digital representation of the rock samples which were based on matching the macroscopic properties of the porous media and used to conduct fluid transport simulations including single and two-phase flow. The PNMs consisted of cubic networks of randomly distributed pores and throats sizes and with various connectivity levels. The networks were optimized such that the upper and lower bounds of the pore sizes are determined using the capillary tube bundle model and the Nelder-Mead method instead of guessing them, which reduces the optimization computational time significantly. An open-source PNM framework was employed to conduct transport and percolation simulations such as invasion percolation and Darcian flow. The PNM model was subsequently used to compute the macroscopic properties; porosity, absolute permeability, specific surface area, breakthrough capillary pressure, and primary drainage curve. The pore networks were optimized to allow for the simulation results of the macroscopic properties to be in excellent agreement with the experimental measurements. This study demonstrates that non-linear programming and optimization methods provide a promising method for pore network modeling when computed tomography imaging may not be readily available.

Dynamic Pore-Scale Imaging of Reactive Transport in Heterogeneous Carbonates at Reservior Conditions

NASA Astrophysics Data System (ADS)

Menke, Hannah; Bijeljic, Branko; Andrew, Matthew; Blunt, Martin

2014-05-01

Sequestering carbon in deep geologic formations is one way of reducing anthropogenic CO2 emissions. Carbon capture, Utilization, and Storage (CCUS) in carbonate reservoirs has the added benefit of mobilizing more oil for extraction, increasing oil reservoir yield, and generating revenue while also mitigating climate change. The magnitude, speed, and type of dissolution are dependent the intrinsic properties of the rock. Understanding how small changes in the pore structure affect dissolution is paramount for successful predictive modelling both on the pore-scale and for up-scaled reservoir simulations. We propose an experimental method whereby both 'Pink Beam' synchrotron radiation and a Micro-CT lab source are used in dynamic X-ray microtomography to investigate the pore structure changes in carbonate rocks of varying heterogeneity at high temperatures and pressures. Four carbonate rock types were studied, two relatively homogeneous carbonates, Ketton and Mt. Gambier, and two very heterogeneous carbonates, Estalliades and Portland Basebed. Each rock type was imaged under the same reservoir and flow conditions to gain insight into the impact of heterogeneity. A 4-mm carbonate core was injected with CO2-saturated brine at 10 MPa and 50oC for 2 hours. Depending on sample heterogeneity and X-ray source, tomographic images were taken at between 30-second and 20-minute time-resolutions and a 4-micron spatial resolution during injection. Changes in porosity, permeability, and structure were obtained by first binning and filtering the images, then binarizing them with watershed segmentation, and finally extracting a pore/throat network. Furthermore, pore-scale flow modelling was performed directly on the binarized image and used to track velocity distributions as the pore network evolved. Significant differences in dissolution type and magnitude were found for each rock type. The most homogeneous carbonate, Ketton, was seen to have predominately uniform dissolution with minor dissolution rate differences between the pores and pore throats. This was not true for the heterogeneous carbonates, Estalliades and Portland Basebed, which formed wormholes. Pore-scale modelling of flow directly on the voxels showed the differences in the evolution of complex flow fields with changes in dissolution regime. The PDFs of normalized velocity for uniform dissolution showed that the maximum pore velocity within the system decreased as dissolution occurred. This is due to dissolution enlarging pores and pore throats. However, in the wormholing regime, there was a large increase in maximum velocity once the wormhole broke through the length of the core and a preferential flow path was created. Additionally, this study serves as a unique benchmark for pore-scale reactive transport modelling directly on the binarized Micro-CT images. This dynamic pore-scale imaging method offers advantages in helping fully explain the dominant physical and chemical processes at the pore scale so that they may be up-scaled to the reservoir scale for increased accuracy in model prediction.

Campaign 2 Level 2 Milestone Review 2009: Milestone # 3131 Grain Scale Simulation of Pore Collapse

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schwartz, A J

2009-09-28

The milestone reviewed on Sept. 16, 2009 was 'High-fidelity simulation of shock initiation of high explosives at the grain scale using coupled hydrodynamics, thermal transport and chemistry'. It is the opinion of the committee that the team has satisfied the milestone. A detailed description of how the goals were met is provided. The milestone leveraged capabilities from ASC Physics and Engineering Materials program combined with experimental input from Campaign 2. A combined experimental-multiscale simulation approach was used to create and validate the various TATB model components. At the lowest length scale, quantum chemical calculations were used to determine equations ofmore » state, thermal transport properties and reaction rates for TATB as it is decomposing. High-pressure experiments conducted in diamond anvil cells, gas guns and the Z machine were used to validate the EOS, thermal conductivity, specific heat and predictions of water formation. The predicted reaction networks and chemical kinetic equations were implemented in Cheetah and validated against the lower length scale data. Cheetah was then used within the ASC code ALE3D for high-resolution, thermo-mechanically coupled simulations of pore collapse at the micron size scale to predict conditions for detonation initiation.« less

Dynamic three-dimensional pore-scale imaging of reaction in a carbonate at reservoir conditions.

PubMed

Menke, Hannah P; Bijeljic, Branko; Andrew, Matthew G; Blunt, Martin J

2015-04-07

Quantifying CO2 transport and average effective reaction rates in the subsurface is essential to assess the risks associated with underground carbon capture and storage. We use X-ray microtomography to investigate dynamic pore structure evolution in situ at temperatures and pressures representative of underground reservoirs and aquifers. A 4 mm diameter Ketton carbonate core is injected with CO2-saturated brine at 50 °C and 10 MPa while tomographic images are taken at 15 min intervals with a 3.8 μm spatial resolution over a period of 2(1/2) h. An approximate doubling of porosity with only a 3.6% increase in surface area to volume ratio is measured from the images. Pore-scale direct simulation and network modeling on the images quantify an order of magnitude increase in permeability and an appreciable alteration of the velocity field. We study the uniform reaction regime, with dissolution throughout the core. However, at the pore scale, we see variations in the degree of dissolution with an overall reaction rate which is approximately 14 times lower than estimated from batch measurements. This work implies that in heterogeneous rocks, pore-scale transport of reactants limits dissolution and can reduce the average effective reaction rate by an order of magnitude.

A computational geometry approach to pore network construction for granular packings

NASA Astrophysics Data System (ADS)

van der Linden, Joost H.; Sufian, Adnan; Narsilio, Guillermo A.; Russell, Adrian R.; Tordesillas, Antoinette

2018-03-01

Pore network construction provides the ability to characterize and study the pore space of inhomogeneous and geometrically complex granular media in a range of scientific and engineering applications. Various approaches to the construction have been proposed, however subtle implementational details are frequently omitted, open access to source code is limited, and few studies compare multiple algorithms in the context of a specific application. This study presents, in detail, a new pore network construction algorithm, and provides a comprehensive comparison with two other, well-established Delaunay triangulation-based pore network construction methods. Source code is provided to encourage further development. The proposed algorithm avoids the expensive non-linear optimization procedure in existing Delaunay approaches, and is robust in the presence of polydispersity. Algorithms are compared in terms of structural, geometrical and advanced connectivity parameters, focusing on the application of fluid flow characteristics. Sensitivity of the various networks to permeability is assessed through network (Stokes) simulations and finite-element (Navier-Stokes) simulations. Results highlight strong dependencies of pore volume, pore connectivity, throat geometry and fluid conductance on the degree of tetrahedra merging and the specific characteristics of the throats targeted by the merging algorithm. The paper concludes with practical recommendations on the applicability of the three investigated algorithms.

Measurement and modelling of reactive transport in geological barriers for nuclear waste containment

DOE PAGES

Xiong, Qingrong; Joseph, Claudia; Schmeide, Katja; ...

2015-10-26

Compacted clays are considered as excellent candidates for barriers to radionuclide transport in future repositories for nuclear waste due to their very low hydraulic permeability. Diffusion is the dominant transport mechanism, controlled by a nano-scale pore system. Assessment of the clays' long-term containment function requires adequate modelling of such pore systems and their evolution. Existing characterisation techniques do not provide complete pore space information for effective modelling, such as pore and throat size distributions and connectivity. Special network models for reactive transport are proposed here using the complimentary character of the pore space and the solid phase. Here, this balancesmore » the insufficient characterisation information and provides the means for future mechanical–physical–chemical coupling. The anisotropy and heterogeneity of clays is represented using different length parameters and percentage of pores in different directions. Resulting networks are described as mathematical graphs with efficient discrete calculus formulation of transport. Opalinus Clay (OPA) is chosen as an example. Experimental data for the tritiated water (HTO) and U(VI) diffusion through OPA are presented. Calculated diffusion coefficients of HTO and uranium species are within the ranges of the experimentally determined data in different clay directions. This verifies the proposed pore network model and validates that uranium complexes are diffusing as neutral species in OPA. In the case of U(VI) diffusion the method is extended to account for sorption and convection. Finally, rather than changing pore radii by coarse grained mathematical formula, physical sorption is simulated in each pore, which is more accurate and realistic.« less

Measurement and modelling of reactive transport in geological barriers for nuclear waste containment.

PubMed

Xiong, Qingrong; Joseph, Claudia; Schmeide, Katja; Jivkov, Andrey P

2015-11-11

Compacted clays are considered as excellent candidates for barriers to radionuclide transport in future repositories for nuclear waste due to their very low hydraulic permeability. Diffusion is the dominant transport mechanism, controlled by a nano-scale pore system. Assessment of the clays' long-term containment function requires adequate modelling of such pore systems and their evolution. Existing characterisation techniques do not provide complete pore space information for effective modelling, such as pore and throat size distributions and connectivity. Special network models for reactive transport are proposed here using the complimentary character of the pore space and the solid phase. This balances the insufficient characterisation information and provides the means for future mechanical-physical-chemical coupling. The anisotropy and heterogeneity of clays is represented using different length parameters and percentage of pores in different directions. Resulting networks are described as mathematical graphs with efficient discrete calculus formulation of transport. Opalinus Clay (OPA) is chosen as an example. Experimental data for the tritiated water (HTO) and U(vi) diffusion through OPA are presented. Calculated diffusion coefficients of HTO and uranium species are within the ranges of the experimentally determined data in different clay directions. This verifies the proposed pore network model and validates that uranium complexes are diffusing as neutral species in OPA. In the case of U(vi) diffusion the method is extended to account for sorption and convection. Rather than changing pore radii by coarse grained mathematical formula, physical sorption is simulated in each pore, which is more accurate and realistic.

Quantifying uncertainty and computational complexity for pore-scale simulations

NASA Astrophysics Data System (ADS)

Chen, C.; Yuan, Z.; Wang, P.; Yang, X.; Zhenyan, L.

2016-12-01

Pore-scale simulation is an essential tool to understand the complex physical process in many environmental problems, from multi-phase flow in the subsurface to fuel cells. However, in practice, factors such as sample heterogeneity, data sparsity and in general, our insufficient knowledge of the underlying process, render many simulation parameters and hence the prediction results uncertain. Meanwhile, most pore-scale simulations (in particular, direct numerical simulation) incur high computational cost due to finely-resolved spatio-temporal scales, which further limits our data/samples collection. To address those challenges, we propose a novel framework based on the general polynomial chaos (gPC) and build a surrogate model representing the essential features of the underlying system. To be specific, we apply the novel framework to analyze the uncertainties of the system behavior based on a series of pore-scale numerical experiments, such as flow and reactive transport in 2D heterogeneous porous media and 3D packed beds. Comparing with recent pore-scale uncertainty quantification studies using Monte Carlo techniques, our new framework requires fewer number of realizations and hence considerably reduce the overall computational cost, while maintaining the desired accuracy.

Multi-Scale Multi-Physics Modeling of Matrix Transport Properties in Fractured Shale Reservoirs

NASA Astrophysics Data System (ADS)

Mehmani, A.; Prodanovic, M.

2014-12-01

Understanding the shale matrix flow behavior is imperative in successful reservoir development for hydrocarbon production and carbon storage. Without a predictive model, significant uncertainties in flowback from the formation, the communication between the fracture and matrix as well as proper fracturing practice will ensue. Informed by SEM images, we develop deterministic network models that couple pores from multiple scales and their respective fluid physics. The models are used to investigate sorption hysteresis as an affordable way of inferring the nanoscale pore structure in core scale. In addition, restricted diffusion as a function of pore shape, pore-throat size ratios and network connectivity is computed to make correct interpretation of the 2D NMR maps possible. Our novel pore network models have the ability to match sorption hysteresis measurements without any tuning parameters. The results clarify a common misconception of linking type 3 nitrogen hysteresis curves to only the shale pore shape and show promising sensitivty for nanopore structre inference in core scale. The results on restricted diffusion shed light on the importance of including shape factors in 2D NMR interpretations. A priori "weighting factors" as a function of pore-throat and throat-length ratio are presented and the effect of network connectivity on diffusion is quantitatively assessed. We are currently working on verifying our models with experimental data gathered from the Eagleford formation.

Pore network extraction from pore space images of various porous media systems

NASA Astrophysics Data System (ADS)

Yi, Zhixing; Lin, Mian; Jiang, Wenbin; Zhang, Zhaobin; Li, Haishan; Gao, Jian

2017-04-01

Pore network extraction, which is defined as the transformation from irregular pore space to a simplified network in the form of pores connected by throats, is significant to microstructure analysis and network modeling. A physically realistic pore network is not only a representation of the pore space in the sense of topology and morphology, but also a good tool for predicting transport properties accurately. We present a method to extract pore network by employing the centrally located medial axis to guide the construction of maximal-balls-like skeleton where the pores and throats are defined and parameterized. To validate our method, various rock samples including sand pack, sandstones, and carbonates were used to extract pore networks. The pore structures were compared quantitatively with the structures extracted by medial axis method or maximal ball method. The predicted absolute permeability and formation factor were verified against the theoretical solutions obtained by lattice Boltzmann method and finite volume method, respectively. The two-phase flow was simulated through the networks extracted from homogeneous sandstones, and the generated relative permeability curves were compared with the data obtained from experimental method and other numerical models. The results show that the accuracy of our network is higher than that of other networks for predicting transport properties, so the presented method is more reliable for extracting physically realistic pore network.

A kinetic Monte Carlo approach to study fluid transport in pore networks

NASA Astrophysics Data System (ADS)

Apostolopoulou, M.; Day, R.; Hull, R.; Stamatakis, M.; Striolo, A.

2017-10-01

The mechanism of fluid migration in porous networks continues to attract great interest. Darcy's law (phenomenological continuum theory), which is often used to describe macroscopically fluid flow through a porous material, is thought to fail in nano-channels. Transport through heterogeneous and anisotropic systems, characterized by a broad distribution of pores, occurs via a contribution of different transport mechanisms, all of which need to be accounted for. The situation is likely more complicated when immiscible fluid mixtures are present. To generalize the study of fluid transport through a porous network, we developed a stochastic kinetic Monte Carlo (KMC) model. In our lattice model, the pore network is represented as a set of connected finite volumes (voxels), and transport is simulated as a random walk of molecules, which "hop" from voxel to voxel. We simulated fluid transport along an effectively 1D pore and we compared the results to those expected by solving analytically the diffusion equation. The KMC model was then implemented to quantify the transport of methane through hydrated micropores, in which case atomistic molecular dynamic simulation results were reproduced. The model was then used to study flow through pore networks, where it was able to quantify the effect of the pore length and the effect of the network's connectivity. The results are consistent with experiments but also provide additional physical insights. Extension of the model will be useful to better understand fluid transport in shale rocks.

Understanding fluid transport through the multiscale pore network of a natural shale

NASA Astrophysics Data System (ADS)

Davy, Catherine A.; Nguyen Kim, Thang; Song, Yang; Troadec, David; Blanchenet, Anne-Marie; Adler, Pierre M.

2017-06-01

The pore structure of a natural shale is obtained by three imaging means. Micro-tomography results are extended to provide the spatial arrangement of the minerals and pores present at a voxel size of 700 nm (the macroscopic scale). FIB/SEM provides a 3D representation of the porous clay matrix on the so-called mesoscopic scale (10-20 nm); a connected pore network, devoid of cracks, is obtained for two samples out of five, while the pore network is connected through cracks for two other samples out of five. Transmission Electron Microscopy (TEM) is used to visualize the pore space with a typical pixel size of less than 1 nm and a porosity ranging from 0.12 to 0.25. On this scale, in the absence of 3D images, the pore structure is reconstructed by using a classical technique, which is based on truncated Gaussian fields. Permeability calculations are performed with the Lattice Boltzmann Method on the nanoscale, on the mesoscale, and on the combination of the two. Upscaling is finally done (by a finite volume approach) on the bigger macroscopic scale. Calculations show that, in the absence of cracks, the contribution of the nanoscale pore structure on the overall permeability is similar to that of the mesoscale. Complementarily, the macroscopic permeability is measured on a centimetric sample with a neutral fluid (ethanol). The upscaled permeability on the macroscopic scale is in good agreement with the experimental results.

Multiscale modelling of dual-porosity porous media; a computational pore-scale study for flow and solute transport

NASA Astrophysics Data System (ADS)

de Vries, Enno T.; Raoof, Amir; van Genuchten, Martinus Th.

2017-07-01

Many environmental and agricultural applications involve the transport of water and dissolved constituents through aggregated soil profiles, or porous media that are structured, fractured or macroporous in other ways. During the past several decades, various process-based macroscopic models have been used to simulate contaminant transport in such media. Many of these models consider advective-dispersive transport through relatively large inter-aggregate pore domains, while exchange with the smaller intra-aggregate pores is assumed to be controlled by diffusion. Exchange of solute between the two domains is often represented using a first-order mass transfer coefficient, which is commonly obtained by fitting to observed data. This study aims to understand and quantify the solute exchange term by applying a dual-porosity pore-scale network model to relatively large domains, and analysing the pore-scale results in terms of the classical dual-porosity (mobile-immobile) transport formulation. We examined the effects of key parameters (notably aggregate porosity and aggregate permeability) on the main dual-porosity model parameters, i.e., the mobile water fraction (ϕm) and the mass transfer coefficient (α). Results were obtained for a wide range of aggregate porosities (between 0.082 and 0.700). The effect of aggregate permeability was explored by varying pore throat sizes within the aggregates. Solute breakthrough curves (BTCs) obtained with the pore-scale network model at several locations along the domain were analysed using analytical solutions of the dual-porosity model to obtain estimates of ϕm and α. An increase in aggregate porosity was found to decrease ϕm and increase α, leading to considerable tailing in the BTCs. Changes in the aggregate pore throat size affected the relative flow velocity between the intra- and inter-aggregate domains. Higher flow velocities within the aggregates caused a change in the transport regime from diffusion dominated to more advection dominated. This change increased the exchange rate of solutes between the mobile and immobile domains, with a related increase in the value of the mass transfer coefficient and less tailing in the BTCs.

Slip-flow in complex porous media as determined by a multi-relaxation-time lattice Boltzmann model

NASA Astrophysics Data System (ADS)

Landry, C. J.; Prodanovic, M.; Eichhubl, P.

2014-12-01

The pores and throats of shales and mudrocks are predominantly found within a range of 1-100 nm, within this size range the flow of gas at reservoir conditions will fall within the slip-flow and low transition-flow regime (0.001 < Kn < 0.5). Currently, the study of slip-flows is for the most part limited to simple tube and channel geometries, however, the geometry of mudrock pores is often sponge-like (organic matter) and/or platy (clays). Molecular dynamics (MD) simulations can be used to predict slip-flow in complex geometries, but due to prohibitive computational demand are generally limited to small volumes (one to several pores). Here we present a multi-relaxation-time lattice Boltzmann model (LBM) parameterized for slip-flow (Guo et al. 2008) and adapted here to complex geometries. LBMs are inherently parallelizable, such that flow in complex geometries of significant (near REV-scale) volumes can be readily simulated at a fraction of the computational cost of MD simulations. At the macroscopic-scale the LBM is parameterized with local effective viscosities at each node to capture the variance of the mean-free-path of gas molecules in a bounded system. The corrected mean-free-path for each lattice node is determined using the mean distance of the node to the pore-wall and Stop's correction for mean-free-paths in an infinite parallel-plate geometry. At the microscopic-scale, a combined bounce-back specular-reflection boundary condition is applied to the pore-wall nodes to capture Maxwellian-slip. The LBM simulation results are first validated in simple tube and channel geometries, where good agreement is found for Knudsen numbers below 0.1, and fair agreement is found for Knudsen numbers between 0.1 and 0.5. More complex geometries are then examined including triangular-ducts and ellipsoid-ducts, both with constant and tapering/expanding cross-sections, as well as a clay pore-network imaged from a hydrocarbon producing shale by sequential focused ion-beam scanning electron microscopy. These results are analyzed to determine grid-independent resolutions, and used to explore the relationship between effective permeability and Knudsen number in complex geometries.

Relating structure and composition with accessibility of a single catalyst particle using correlative 3-dimensional micro-spectroscopy

DOE PAGES

Liu, Yijin; Meirer, Florian; Krest, Courtney M.; ...

2016-08-30

To understand how hierarchically structured functional materials operate, analytical tools are needed that can reveal small structural and chemical details in large sample volumes. Often, a single method alone is not sufficient to get a complete picture of processes happening at multiple length scales. Here we present a correlative approach combining three-dimensional X-ray imaging techniques at different length scales for the analysis of metal poisoning of an individual catalyst particle. The correlative nature of the data allowed establishing a macro-pore network model that interprets metal accumulations as a resistance to mass transport and can, by tuning the effect of metalmore » deposition, simulate the response of the network to a virtual ageing of the catalyst particle. In conclusion, the developed approach is generally applicable and provides an unprecedented view on dynamic changes in a material’s pore space, which is an essential factor in the rational design of functional porous materials.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hammond, Glenn Edward; Yang, Xiaofan; Song, Xuehang

The groundwater-surface water interaction zone (GSIZ) plays an important role in riverine and watershed ecosystems as the exchange of waters of variable composition and temperature (hydrologic exchange flows) stimulate microbial activity and associated biogeochemical reactions. Variable temporal and spatial scales of hydrologic exchange flows, heterogeneity of the subsurface environment, and complexity of biogeochemical reaction networks in the GSIZ present challenges to incorporation of fundamental process representations and model parameterization across a range of spatial scales (e.g. from pore-scale to field scale). This paper presents a novel hybrid multiscale simulation approach that couples hydrologic-biogeochemical (HBGC) processes between two distinct length scalesmore » of interest.« less

Reply to 'Comments on upscaling geochemical reaction rates usingpore-scale network modeling' by Peter C. Lichtner and Qinjun Kang

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Li; Peters, Catherine A.; Celia, Michael A.

2006-05-03

Our paper "Upscaling geochemical reaction rates usingpore-scale network modeling" presents a novel application of pore-scalenetwork modeling to upscale mineral dissolution and precipitationreaction rates from the pore scale to the continuum scale, anddemonstrates the methodology by analyzing the scaling behavior ofanorthite and kaolinite reaction kinetics under conditions related to CO2sequestration. We conclude that under highly acidic conditions relevantto CO2 sequestration, the traditional continuum-based methodology may notcapture the spatial variation in concentrations from pore to pore, andscaling tools may be important in correctly modeling reactive transportprocesses in such systems. This work addresses the important butdifficult question of scaling mineral dissolution and precipitationreactionmore » kinetics, which is often ignored in fields such as geochemistry,water resources, and contaminant hydrology. Although scaling of physicalprocesses has been studied for almost three decades, very few studieshave examined the scaling issues related to chemical processes, despitetheir importance in governing the transport and fate of contaminants insubsurface systems.« less

Multiscale pore networks and their effect on deformation and transport property alteration associated with hydraulic fracturing

NASA Astrophysics Data System (ADS)

Daigle, Hugh; Hayman, Nicholas; Jiang, Han; Tian, Xiao; Jiang, Chunbi

2017-04-01

Multiple lines of evidence indicate that, during a hydraulic fracture stimulation, the permeability of the unfractured matrix far from the main, induced tensile fracture increases by one to two orders of magnitude. This permeability enhancement is associated with pervasive shear failure in a large region surrounding the main induced fracture. We have performed low-pressure gas sorption, mercury intrusion, and nuclear magnetic resonance measurements along with high-resolution scanning electron microscope imaging on several preserved and unpreserved shale samples from North American basins before and after inducing failure in confined compressive strength tests. We have observed that the pore structure in intact samples exhibits multiscale behavior, with sub-micron-scale pores in organic matter connected in isolated, micron-scale clusters which themselves are connected to each other through a network of microcracks. The organic-hosted pore networks are poorly connected due to a significant number of dead-end pores within the organic matter. Following shear failure, we often observe an increase in pore volume in the sub-micron range, which appears to be related to the formation of microcracks that propagate along grain boundaries and other planes of mechanical strength contrast. This is consistent with other experimental and field evidence. In some cases these microcracks cross or terminate in organic matter, intersecting the organic-hosted pores. The induced microcrack networks typically have low connectivity and do not appreciably increase the connectivity of the overall pore network. However, in other cases the shear deformation results in an overall pore volume decrease; samples which exhibit this behavior tend to have more clay minerals. Our interpretation of these phenomena is as follows. As organic matter is converted to hydrocarbons, organic-hosted pores develop, and the hydrocarbons contained in these pores are overpressured. The disconnected nature of these clusters of organic-hosted pores prevents the overpressure from dissipating, resulting in localized overpressure at the micron scale. When the rock is subjected to a hydraulic fracture stimulation, the rock surrounding the main induced fracture experiences shear deformation. Those parts of the rock that contain overpressured fluids in the organic-hosted pores will be more likely to experience dilatancy in the form of brittle deformation; the portions of the rock lacking in organic-hosted pores will tend to experience compactive shear failure since the effective normal stresses are larger. The microcrack networks that propagate into the regions of organic-hosted porosity allow the hydrocarbons resident in those pores to migrate to the main induced tensile fractures. The disconnected nature of the microcrack networks causes only a slight increase in permeability, which is consistent with other observations. Our work illustrates how multiscale pore networks in shale interact with in situ stresses to affect the bulk shale rheology.

Pore-scale observation and 3D simulation of wettability effects on supercritical CO2 - brine immiscible displacement in drainage

NASA Astrophysics Data System (ADS)

Hu, R.; Wan, J.; Chen, Y.

2016-12-01

Wettability is a factor controlling the fluid-fluid displacement pattern in porous media and significantly affects the flow and transport of supercritical (sc) CO2 in geologic carbon sequestration. Using a high-pressure micromodel-microscopy system, we performed drainage experiments of scCO2 invasion into brine-saturated water-wet and intermediate-wet micromodels; we visualized the scCO2 invasion morphology at pore-scale under reservoir conditions. We also performed pore-scale numerical simulations of the Navier-Stokes equations to obtain 3D details of fluid-fluid displacement processes. Simulation results are qualitatively consistent with the experiments, showing wider scCO2 fingering, higher percentage of scCO2 and more compact displacement pattern in intermediate-wet micromodel. Through quantitative analysis based on pore-scale simulation, we found that the reduced wettability reduces the displacement front velocity, promotes the pore-filling events in the longitudinal direction, delays the breakthrough time of invading fluid, and then increases the displacement efficiency. Simulated results also show that the fluid-fluid interface area follows a unified power-law relation with scCO2 saturation, and show smaller interface area in intermediate-wet case which suppresses the mass transfer between the phases. These pore-scale results provide insights for the wettability effects on CO2 - brine immiscible displacement in geologic carbon sequestration.

Upscaling of spectral induced polarization response using random tube networks

NASA Astrophysics Data System (ADS)

Maineult, Alexis; Revil, André; Camerlynck, Christian; Florsch, Nicolas; Titov, Konstantin

2017-05-01

In order to upscale the induced polarization (IP) response of porous media, from the pore scale to the sample scale, we implement a procedure to compute the macroscopic complex resistivity response of random tube networks. A network is made of a 2-D square-meshed grid of connected tubes, which obey to a given tube radius distribution. In a simplified approach, the electrical impedance of each tube follows a local Pelton resistivity model, with identical resistivity, chargeability and Cole-Cole exponent values for all the tubes-only the time constant varies, as it depends on the radius of each tube and on a diffusion coefficient also identical for all the tubes. By solving the conservation law for the electrical charge, the macroscopic IP response of the network is obtained. We fit successfully the macroscopic complex resistivity also by a Pelton resistivity model. Simulations on uncorrelated and correlated networks, for which the tube radius distribution is so that the decimal logarithm of the radius is normally distributed, evidence that the local and macroscopic model parameters are the same, except the Cole-Cole exponent: its macroscopic value diminishes with increasing heterogeneity (i.e. with increasing standard deviation of the radius distribution), compared to its local value. The methodology is also applied to six siliciclastic rock samples, for which the pore radius distributions from mercury porosimetry are available. These samples exhibit the same behaviour as synthetic media, that is, the macroscopic Cole-Cole exponent is always lower than the local one. As a conclusion, the pore network method seems to be a promising tool for studying the upscaling of the IP response of porous media.

Estimating dynamic permeability in fractal pore network saturated by Maxwellian fluid

NASA Astrophysics Data System (ADS)

Sun, W.

2017-12-01

The frequency dependent flow of fluid in porous media is an important issue in geophysical prospecting. Oscillating flow in pipe leads to frequency dependent dynamic permeability and has been studied in pore network containing Newtonian fluid. But there is little work on oscillating complex fluid in pipe network, especially in irregular network. Here we formulated frequency dependent permeability for Maxwellian fluid and estimated the permeability in three-dimensional fractal network model. We consider an infinitely long cylindrical pipe with rigid solid wall. The pipe is filled with Maxwellian fluids. Based on the mass conservation equation, the equilibrium equation of force and Maxwell constitutive relationship, we formulated the flux by integration of axial velocity component over the pipe's cross section. Then we extend single pipe formulation to a 3D irregular network. Flux balance condition yields a set of linear equations whose unknowns are the fluid pressure at each node. By evaluating the total flow flux through the network, the dynamic permeability can be calculated.We investigated the dynamic permeability of brine and CPyCl/NaSal in a 3D porous sample with a cubic side length 1 cm. The pore network is created by a Voronoi cell filling method. The porosity, i.e., volume ratio between pore/pipe network and the overall cubic, is set as 0.1. The irregular pore network has a fractal structure. The dimension d of the pore network is defined by the relation between node number M within a sphere and the radius r of the sphere,M=rd.The results show that both brine and Maxwellian fluid's permeability maintain a stable value at low frequency, then decreases with fluctuating peaks. The dynamic permeability in pore networks saturated by Maxwellian fluid (CPyCl/NaSal (60 mM)) show larger peaks during the decline process at high frequency, which represents the typical resonance behavior. Dynamic permeability shows clear dependence on the dimension of the fractal network. Small-scale network has higher dimension than large-scale networks. The reason is that in larger networks pore and inter-pore connections are so dense that the probability P(r) to have a neighboring pore at distance r decays faster. The proposed model may be used to explain velocity dispersion in unconventional reservoir rocks observed in laboratory.

Methane and CO2 Adsorption and Transport in Carbon-based Systems from Experiments and Molecular Simulation

NASA Astrophysics Data System (ADS)

Wilcox, Jennifer; Firouzi, Mahnaz; Rupp, Erik; Haghapanah, Reza; Wang, Beibei

2013-04-01

Carbon capture and sequestration is one strategy that could potentially mitigate gigatons of CO2 emissions per year; however, technical obstacles have thus far hindered wide-scale deployment of this strategy. To design efficient and reliable strategies for either carbon capture or sequestration at the full-scale, one needs to understand the chemical and physical properties of CO2 and its interaction with its local surroundings at the molecular-scale. To investigate the chemical and physical properties of CO2 and its local surroundings at the molecular-scale, surface characterization studies are carried out alongside theoretical model efforts. Experimental investigation of CO2 interactions with organic-based porous materials ranging in complexity from functionalized graphene and activated carbon to various-rank coal and gas shale samples to create a set of realistic models that take into account both surface and pore heterogeneity. Integration of theory and experiments takes place to allow for the relevant physics at the molecular-level to be revealed. Determining adsorption and transport phenomena of CO2 (and mixtures, including H2O, and CH4) within the model pore systems can be used to understand the complex pore matrices of carbon-based sorbents, coal, and the organic components of gas shale that are crucial to determining their carbon capture or sequestration potential. Non-equilibrium molecular dynamics (NEMD) simulations of pure carbon dioxide, methane, helium and their mixtures have been carried out in carbon slit pores to investigate gas slippage and Klinkenberg effects in the organic matrices of coal and gas shale rocks. NEMD techniques are ideally suited for the experimental situation in which an external driving force, such as a chemical potential or pressure gradient, are applied on the system. Simulations have been conducted to determine the effect of pore size and exposure to an external potential on the velocity profile and slip-stick boundary conditions. The simulations indicate that molecule-wall collisions influence the velocity profile, which deviates significantly from the Navier-Stokes hydrodynamic prediction for micro and mesopores. Also, the shape of the velocity profile is found to be independent of the applied pressure gradient in micropores. The results indicate that the velocity profile is uniform for pore sizes less than 2 nm (micropores). As pore sizes increase to 10 nm, parabolic profiles are observed due to the reduced interaction of gas molecules with the pore walls. Interestingly, in small pores unlike in large pores, the gas velocity at the walls is non-zero and predicted gas transport is somewhat enhanced as the gas flow transitions from a parabolic velocity profile to plug-flow. In addition, a 3-D pore network, representative of porous carbon-based materials, has been generated atomistically using the Voronoi tessellation method. Simulations have been carried out to determine the effect of the pore structure and modeled viscosity on permeability and Klinkenberg parameters. The use of the bulk-phase viscosity for estimating the permeability of CO2 in units of Darcy in a 3-D micropore network is not an appropriate assumption as it significantly underestimates the CO2 permeability given that CO2 is an adsorbing gas with strong pore wall interactions. On the other hand, since the transport properties of CH4 are less influenced by the pore walls compared with CO2, the use of the bulk-phase CH4 viscosity estimates are a reasonable assumption. The application of this work is to advance our understanding of gas transport and to provide insight into mechanisms of gas-surface interactions in the complex natural systems such as gas shale so that we can make accurate capacity estimates in addition to assisting in enhancing natural gas recovery from these systems. These results will potentially have important implications on CO2 adsorption and transport in carbon-based materials and geologic formations and may provide an understanding of the limitations of the use of bulk-phase fluid viscosities to model transport properties for nanoconfined fluids.

Direct Numerical Simulation of Low Capillary Number Pore Scale Flows

NASA Astrophysics Data System (ADS)

Esmaeilzadeh, S.; Soulaine, C.; Tchelepi, H.

2017-12-01

The arrangement of void spaces and the granular structure of a porous medium determines multiple macroscopic properties of the rock such as porosity, capillary pressure, and relative permeability. Therefore, it is important to study the microscopic structure of the reservoir pores and understand the dynamics of fluid displacements through them. One approach for doing this, is direct numerical simulation of pore-scale flow that requires a robust numerical tool for prediction of fluid dynamics and a detailed understanding of the physical processes occurring at the pore-scale. In pore scale flows with a low capillary number, Eulerian multiphase methods are well-known to produce additional vorticity close to the interface. This is mainly due to discretization errors which lead to an imbalance of capillary pressure and surface tension forces that causes unphysical spurious currents. At the pore scale, these spurious currents can become significantly stronger than the average velocity in the phases, and lead to unphysical displacement of the interface. In this work, we first investigate the capability of the algebraic Volume of Fluid (VOF) method in OpenFOAM for low capillary number pore scale flow simulations. Afterward, we compare VOF results with a Coupled Level-Set Volume of Fluid (CLSVOF) method and Iso-Advector method. It has been shown that the former one reduces the VOF's unphysical spurious currents in some cases, and both are known to capture interfaces sharper than VOF. As the conclusion, we will investigate that whether the use of CLSVOF or Iso-Advector will lead to less spurious velocities and more accurate results for capillary driven pore-scale multiphase flows or not. Keywords: Pore-scale multiphase flow, Capillary driven flows, Spurious currents, OpenFOAM

Application of real rock pore-threat statistics to a regular pore network model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rakibul, M.; Sarker, H.; McIntyre, D.

2011-01-01

This work reports the application of real rock statistical data to a previously developed regular pore network model in an attempt to produce an accurate simulation tool with low computational overhead. A core plug from the St. Peter Sandstone formation in Indiana was scanned with a high resolution micro CT scanner. The pore-throat statistics of the three-dimensional reconstructed rock were extracted and the distribution of the pore-throat sizes was applied to the regular pore network model. In order to keep the equivalent model regular, only the throat area or the throat radius was varied. Ten realizations of randomly distributed throatmore » sizes were generated to simulate the drainage process and relative permeability was calculated and compared with the experimentally determined values of the original rock sample. The numerical and experimental procedures are explained in detail and the performance of the model in relation to the experimental data is discussed and analyzed. Petrophysical properties such as relative permeability are important in many applied fields such as production of petroleum fluids, enhanced oil recovery, carbon dioxide sequestration, ground water flow, etc. Relative permeability data are used for a wide range of conventional reservoir engineering calculations and in numerical reservoir simulation. Two-phase oil water relative permeability data are generated on the same core plug from both pore network model and experimental procedure. The shape and size of the relative permeability curves were compared and analyzed and good match has been observed for wetting phase relative permeability but for non-wetting phase, simulation results were found to be deviated from the experimental ones. Efforts to determine petrophysical properties of rocks using numerical techniques are to eliminate the necessity of regular core analysis, which can be time consuming and expensive. So a numerical technique is expected to be fast and to produce reliable results. In applied engineering, sometimes quick result with reasonable accuracy is acceptable than the more time consuming results. Present work is an effort to check the accuracy and validity of a previously developed pore network model for obtaining important petrophysical properties of rocks based on cutting-sized sample data.« less

Application of real rock pore-throat statistics to a regular pore network model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sarker, M.R.; McIntyre, D.; Ferer, M.

2011-01-01

This work reports the application of real rock statistical data to a previously developed regular pore network model in an attempt to produce an accurate simulation tool with low computational overhead. A core plug from the St. Peter Sandstone formation in Indiana was scanned with a high resolution micro CT scanner. The pore-throat statistics of the three-dimensional reconstructed rock were extracted and the distribution of the pore-throat sizes was applied to the regular pore network model. In order to keep the equivalent model regular, only the throat area or the throat radius was varied. Ten realizations of randomly distributed throatmore » sizes were generated to simulate the drainage process and relative permeability was calculated and compared with the experimentally determined values of the original rock sample. The numerical and experimental procedures are explained in detail and the performance of the model in relation to the experimental data is discussed and analyzed. Petrophysical properties such as relative permeability are important in many applied fields such as production of petroleum fluids, enhanced oil recovery, carbon dioxide sequestration, ground water flow, etc. Relative permeability data are used for a wide range of conventional reservoir engineering calculations and in numerical reservoir simulation. Two-phase oil water relative permeability data are generated on the same core plug from both pore network model and experimental procedure. The shape and size of the relative permeability curves were compared and analyzed and good match has been observed for wetting phase relative permeability but for non-wetting phase, simulation results were found to be deviated from the experimental ones. Efforts to determine petrophysical properties of rocks using numerical techniques are to eliminate the necessity of regular core analysis, which can be time consuming and expensive. So a numerical technique is expected to be fast and to produce reliable results. In applied engineering, sometimes quick result with reasonable accuracy is acceptable than the more time consuming results. Present work is an effort to check the accuracy and validity of a previously developed pore network model for obtaining important petrophysical properties of rocks based on cutting-sized sample data. Introduction« less

Mechanical instability and percolation of deformable particles through porous networks

NASA Astrophysics Data System (ADS)

Benet, Eduard; Lostec, Guillaume; Pellegrino, John; Vernerey, Franck

2018-04-01

The transport of micron-sized particles such as bacteria, cells, or synthetic lipid vesicles through porous spaces is a process relevant to drug delivery, separation systems, or sensors, to cite a few examples. Often, the motion of these particles depends on their ability to squeeze through small constrictions, making their capacity to deform an important factor for their permeation. However, it is still unclear how the mechanical behavior of these particles affects collective transport through porous networks. To address this issue, we present a method to reconcile the pore-scale mechanics of the particles with the Darcy scale to understand the motion of a deformable particle through a porous network. We first show that particle transport is governed by a mechanical instability occurring at the pore scale, which leads to a binary permeation response on each pore. Then, using the principles of directed bond percolation, we are able to link this microscopic behavior to the probability of permeating through a random porous network. We show that this instability, together with network uniformity, are key to understanding the nonlinear permeation of particles at a given pressure gradient. The results are then summarized by a phase diagram that predicts three distinct permeation regimes based on particle properties and the randomness of the pore network.

Effects of the soil pore network architecture on the soil's physical functionalities

NASA Astrophysics Data System (ADS)

Smet, Sarah; Beckers, Eléonore; Léonard, Angélique; Degré, Aurore

2017-04-01

The soil fluid movement's prediction is of major interest within an agricultural or environmental scope because many processes depend ultimately on the soil fluids dynamic. It is common knowledge that the soil microscopic pore network structure governs the inner-soil convective fluids flow. There isn't, however, a general methodthat consider the pore network structure as a variable in the prediction of thecore scale soil's physical functionalities. There are various possible representations of the microscopic pore network: sample scale averaged structural parameters, extrapolation of theoretic pore network, or use of all the information available by modeling within the observed pore network. Different representations implydifferent analyzing methodologies. To our knowledge, few studies have compared the micro-and macroscopic soil's characteristics for the same soil core sample. The objective of our study is to explore the relationship between macroscopic physical properties and microscopic pore network structure. The saturated hydraulic conductivity, the air permeability, the retention curve, and others classical physical parameters were measured for ten soil samples from an agricultural field. The pore network characteristics were quantified through the analyses of X-ray micro-computed tomographic images(micro-CT system Skyscan-1172) with a voxel size of 22 µm3. Some of the first results confirmed what others studies had reported. Then, the comparison between macroscopic properties and microscopic parameters suggested that the air movements depended mostly on the pore connectivity and tortuosity than on the total porosity volume. We have also found that the fractal dimension calculated from the X-ray images and the fractal dimension calculated from the retention curve were significantly different. Our communication will detailthose results and discuss the methodology: would the results be similar with a different voxel size? What are the calculated and measured parameters uncertainties? Sarah Smet, as a research fellow, acknowledges the support of the National Fund for Scientific Research (Brussels, Belgium).

Unifying Pore Network Modeling, Continuous Time Random Walk Theory and Experiment - Accomplishments and Future Directions

NASA Astrophysics Data System (ADS)

Bijeljic, B.

2008-05-01

This talk will describe and highlight the advantages offered by a methodology that unifies pore network modeling, CTRW theory and experiment in description of solute dispersion in porous media. Solute transport in a porous medium is characterized by the interplay of advection and diffusion (described by Peclet number, Pe) that cause spreading of solute particles. This spreading is traditionally described by dispersion coefficients, D, defined by σ 2 = 2Dt, where σ 2 is the variance of the solute position and t is the time. Using a pore-scale network model based on particle tracking, the rich Peclet- number dependence of dispersion coefficient is predicted from first principles and is shown to compare well with experimental data for restricted diffusion, transition, power-law and mechanical dispersion regimes in the asymptotic limit. In the asymptotic limit D is constant and can be used in an averaged advection-dispersion equation. However, it is highly important to recognize that, until the velocity field is fully sampled, the particle transport is non-Gaussian and D possesses temporal or spatial variation. Furthermore, temporal probability density functions (PDF) of tracer particles are studied in pore networks and an excellent agreement for the spectrum of transition times for particles from pore to pore is obtained between network model results and CTRW theory. Based on the truncated power-law interpretation of PDF-s, the physical origin of the power-law scaling of dispersion coefficient vs. Peclet number has been explained for unconsolidated porous media, sands and a number of sandstones, arriving at the same conclusion from numerical network modelling, analytic CTRW theory and experiment. Future directions for further applications of the methodology presented are discussed in relation to the scale- dependent solute dispersion and reactive transport. Significance of pre-asymptotic dispersion in porous media is addressed from pore-scale upwards and the impact of heterogeneity is discussed. The length traveled by solute plumes before Gaussian behaviour is reached increases with an increase in heterogeneity and/or Pe. This opens up the question on the nature of dispersion in natural systems where the heterogeneities at the larger scales will profoundly increase the range of velocities in the aquifer, thus considerably delaying the asymptotic approach to Gaussian behaviour. As a consequence, the asymptotic behaviour might not be reached at the field scale.

Percolation properties of 3-D multiscale pore networks: how connectivity controls soil filtration processes

NASA Astrophysics Data System (ADS)

Perrier, E. M. A.; Bird, N. R. A.; Rieutord, T. B.

2010-04-01

Quantifying the connectivity of pore networks is a key issue not only for modelling fluid flow and solute transport in porous media but also for assessing the ability of soil ecosystems to filter bacteria, viruses and any type of living microorganisms as well inert particles which pose a contamination risk. Straining is the main mechanical component of filtration processes: it is due to size effects, when a given soil retains a conveyed entity larger than the pores through which it is attempting to pass. We postulate that the range of sizes of entities which can be trapped inside soils has to be associated with the large range of scales involved in natural soil structures and that information on the pore size distribution has to be complemented by information on a Critical Filtration Size (CFS) delimiting the transition between percolating and non percolating regimes in multiscale pore networks. We show that the mass fractal dimensions which are classically used in soil science to quantify scaling laws in observed pore size distributions can also be used to build 3-D multiscale models of pore networks exhibiting such a critical transition. We extend to the 3-D case a new theoretical approach recently developed to address the connectivity of 2-D fractal networks (Bird and Perrier, 2009). Theoretical arguments based on renormalisation functions provide insight into multi-scale connectivity and a first estimation of CFS. Numerical experiments on 3-D prefractal media confirm the qualitative theory. These results open the way towards a new methodology to estimate soil filtration efficiency from the construction of soil structural models to be calibrated on available multiscale data.

Percolation properties of 3-D multiscale pore networks: how connectivity controls soil filtration processes

NASA Astrophysics Data System (ADS)

Perrier, E. M. A.; Bird, N. R. A.; Rieutord, T. B.

2010-10-01

Quantifying the connectivity of pore networks is a key issue not only for modelling fluid flow and solute transport in porous media but also for assessing the ability of soil ecosystems to filter bacteria, viruses and any type of living microorganisms as well inert particles which pose a contamination risk. Straining is the main mechanical component of filtration processes: it is due to size effects, when a given soil retains a conveyed entity larger than the pores through which it is attempting to pass. We postulate that the range of sizes of entities which can be trapped inside soils has to be associated with the large range of scales involved in natural soil structures and that information on the pore size distribution has to be complemented by information on a critical filtration size (CFS) delimiting the transition between percolating and non percolating regimes in multiscale pore networks. We show that the mass fractal dimensions which are classically used in soil science to quantify scaling laws in observed pore size distributions can also be used to build 3-D multiscale models of pore networks exhibiting such a critical transition. We extend to the 3-D case a new theoretical approach recently developed to address the connectivity of 2-D fractal networks (Bird and Perrier, 2009). Theoretical arguments based on renormalisation functions provide insight into multi-scale connectivity and a first estimation of CFS. Numerical experiments on 3-D prefractal media confirm the qualitative theory. These results open the way towards a new methodology to estimate soil filtration efficiency from the construction of soil structural models to be calibrated on available multiscale data.

Dual FIB-SEM 3D imaging and lattice boltzmann modeling of porosimetry and multiphase flow in chalk.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rinehart, Alex; Petrusak, Robin; Heath, Jason E.

2010-12-01

Mercury intrusion porosimetry (MIP) is an often-applied technique for determining pore throat distributions and seal analysis of fine-grained rocks. Due to closure effects, potential pore collapse, and complex pore network topologies, MIP data interpretation can be ambiguous, and often biased toward smaller pores in the distribution. We apply 3D imaging techniques and lattice-Boltzmann modeling in interpreting MIP data for samples of the Cretaceous Selma Group Chalk. In the Mississippi Interior Salt Basin, the Selma Chalk is the apparent seal for oil and gas fields in the underlying Eutaw Fm., and, where unfractured, the Selma Chalk is one of the regional-scalemore » seals identified by the Southeast Regional Carbon Sequestration Partnership for CO2 injection sites. Dual focused ion - scanning electron beam and laser scanning confocal microscopy methods are used for 3D imaging of nanometer-to-micron scale microcrack and pore distributions in the Selma Chalk. A combination of image analysis software is used to obtain geometric pore body and throat distributions and other topological properties, which are compared to MIP results. 3D data sets of pore-microfracture networks are used in Lattice Boltzmann simulations of drainage (wetting fluid displaced by non-wetting fluid via the Shan-Chen algorithm), which in turn are used to model MIP procedures. Results are used in interpreting MIP results, understanding microfracture-matrix interaction during multiphase flow, and seal analysis for underground CO2 storage.« less

Coupled flow and deformations in granular systems beyond the pendular regime

NASA Astrophysics Data System (ADS)

Yuan, Chao; Chareyre, Bruno; Darve, Felix

2017-06-01

A pore-scale numerical model is proposed for simulating the quasi-static primary drainage and the hydro-mechanical couplings in multiphase granular systems. The solid skeleton is idealized to a dense random packing of polydisperse spheres by DEM. The fluids (nonwetting and wetting phases) space is decomposed to a network of tetrahedral pores based on the Regular Triangulation method. The local drainage rules and invasion logic are defined. The fluid forces acting on solid grains are formulated. The model can simulate the hydraulic evolution from a fully saturated state to a low level of saturation but beyond the pendular regime. The features of wetting phase entrapments and capillary fingering can also be reproduced. Finally, a primary drainage test is performed on a 40,000 spheres of sample. The water retention curve is obtained. The solid skeleton first shrinks then swells.

Pore-scale simulation of CO2-water-rock interactions

NASA Astrophysics Data System (ADS)

Deng, H.; Molins, S.; Steefel, C. I.; DePaolo, D. J.

2017-12-01

In Geologic Carbon Storage (GCS) systems, the migration of scCO2 versus CO2-acidifed brine ultimately determines the extent of mineral trapping and caprock integrity, i.e. the long-term storage efficiency and security. While continuum scale multiphase reactive transport models are valuable for large scale investigations, they typically (over-)simplify pore-scale dynamics and cannot capture local heterogeneities that may be important. Therefore, pore-scale models are needed in order to provide mechanistic understanding of how fine scale structural variations and heterogeneous processes influence the transport and geochemistry in the context of multiphase flow, and to inform parameterization of continuum scale modeling. In this study, we investigate the interplay of different processes at pore scale (e.g. diffusion, reactions, and multiphase flow) through the coupling of a well-developed multiphase flow simulator with a sophisticated reactive transport code. The objectives are to understand where brine displaced by scCO2 will reside in a rough pore/fracture, and how the CO2-water-rock interactions may affect the redistribution of different phases. In addition, the coupled code will provide a platform for model testing in pore-scale multiphase reactive transport problems.

Impact of pore size variability and network coupling on electrokinetic transport in porous media

NASA Astrophysics Data System (ADS)

Alizadeh, Shima; Bazant, Martin Z.; Mani, Ali

2016-11-01

We have developed and validated an efficient and robust computational model to study the coupled fluid and ion transport through electrokinetic porous media, which are exposed to external gradients of pressure, electric potential, and concentration. In our approach a porous media is modeled as a network of many pores through which the transport is described by the coupled Poisson-Nernst-Planck-Stokes equations. When the pore sizes are random, the interactions between various modes of transport may provoke complexities such as concentration polarization shocks and internal flow circulations. These phenomena impact mixing and transport in various systems including deionization and filtration systems, supercapacitors, and lab-on-a-chip devices. In this work, we present simulations of massive networks of pores and we demonstrate the impact of pore size variation, and pore-pore coupling on the overall electrokinetic transport in porous media.

Current challenges in quantifying preferential flow through the vadose zone

NASA Astrophysics Data System (ADS)

Koestel, John; Larsbo, Mats; Jarvis, Nick

2017-04-01

In this presentation, we give an overview of current challenges in quantifying preferential flow through the vadose zone. A review of the literature suggests that current generation models do not fully reflect the present state of process understanding and empirical knowledge of preferential flow. We believe that the development of improved models will be stimulated by the increasingly widespread application of novel imaging technologies as well as future advances in computational power and numerical techniques. One of the main challenges in this respect is to bridge the large gap between the scales at which preferential flow occurs (pore to Darcy scales) and the scale of interest for management (fields, catchments, regions). Studies at the pore scale are being supported by the development of 3-D non-invasive imaging and numerical simulation techniques. These studies are leading to a better understanding of how macropore network topology and initial/boundary conditions control key state variables like matric potential and thus the strength of preferential flow. Extrapolation of this knowledge to larger scales would require support from theoretical frameworks such as key concepts from percolation and network theory, since we lack measurement technologies to quantify macropore networks at these large scales. Linked hydro-geophysical measurement techniques that produce highly spatially and temporally resolved data enable investigation of the larger-scale heterogeneities that can generate preferential flow patterns at pedon, hillslope and field scales. At larger regional and global scales, improved methods of data-mining and analyses of large datasets (machine learning) may help in parameterizing models as well as lead to new insights into the relationships between soil susceptibility to preferential flow and site attributes (climate, land uses, soil types).

Dual FIB-SEM 3D Imaging and Lattice Boltzmann Modeling of Porosimetry and Multiphase Flow in Chalk

NASA Astrophysics Data System (ADS)

Rinehart, A. J.; Yoon, H.; Dewers, T. A.; Heath, J. E.; Petrusak, R.

2010-12-01

Mercury intrusion porosimetry (MIP) is an often-applied technique for determining pore throat distributions and seal analysis of fine-grained rocks. Due to closure effects, potential pore collapse, and complex pore network topologies, MIP data interpretation can be ambiguous, and often biased toward smaller pores in the distribution. We apply 3D imaging techniques and lattice-Boltzmann modeling in interpreting MIP data for samples of the Cretaceous Selma Group Chalk. In the Mississippi Interior Salt Basin, the Selma Chalk is the apparent seal for oil and gas fields in the underlying Eutaw Fm., and, where unfractured, the Selma Chalk is one of the regional-scale seals identified by the Southeast Regional Carbon Sequestration Partnership for CO2 injection sites. Dual focused ion - scanning electron beam and laser scanning confocal microscopy methods are used for 3D imaging of nanometer-to-micron scale microcrack and pore distributions in the Selma Chalk. A combination of image analysis software is used to obtain geometric pore body and throat distributions and other topological properties, which are compared to MIP results. 3D data sets of pore-microfracture networks are used in Lattice Boltzmann simulations of drainage (wetting fluid displaced by non-wetting fluid via the Shan-Chen algorithm), which in turn are used to model MIP procedures. Results are used in interpreting MIP results, understanding microfracture-matrix interaction during multiphase flow, and seal analysis for underground CO2 storage. This work was supported by the US Department of Energy, Office of Basic Energy Sciences as part of an Energy Frontier Research Center. Sandia National Laboratories is a multi-program laboratory operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Company, for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-AC04-94AL85000.

Transport and Deposition of Nanoparticles in the Pore Network of a Reservoir Rock: Effects of Pore Surface Heterogeneity and Radial Diffusion

NASA Astrophysics Data System (ADS)

Pham, Ngoc; Papavassiliou, Dimitrios

2014-03-01

In this study, transport behavior of nanoparticles under different pore surface conditions of consolidated Berea sandstone is numerically investigated. Micro-CT scanning technique is applied to obtain 3D grayscale images of the rock sample geometry. Quantitative characterization, which is based on image analysis is done to obtain physical properties of the pore network, such as the pore size distribution and the type of each pore (dead-end, isolated, and fully connected pore). Transport of water through the rock is simulated by employing a 3D lattice Boltzmann method. The trajectories of nanopaticles moving under convection in the simulated flow field and due to molecular diffusion are monitored in the Lagrangian framework. It is assumed in the model that the particle adsorption on the pore surface, which is modeled as a pseudo-first order adsorption, is the only factor hindering particle propagation. The effect of pore surface heterogeneity to the particle breakthrough is considered, and the role of particle radial diffusion is also addressed in details. The financial support of the Advanced Energy Consortium (AEC BEG08-022) and the computational support of XSEDE (CTS090017) are acknowledged.

Unifying Pore Network Modeling, Continuous Time Random Walk (CTRW) Theory and Experiment to Describe Impact of Spatial Heterogeneities on Solute Dispersion at Multiple Length-scales

NASA Astrophysics Data System (ADS)

Bijeljic, B.; Blunt, M. J.; Rhodes, M. E.

2009-04-01

This talk will describe and highlight the advantages offered by a novel methodology that unifies pore network modeling, CTRW theory and experiment in description of solute dispersion in porous media. Solute transport in a porous medium is characterized by the interplay of advection and diffusion (described by Peclet number, Pe) that cause dispersion of solute particles. Dispersion is traditionally described by dispersion coefficients, D, that are commonly calculated from the spatial moments of the plume. Using a pore-scale network model based on particle tracking, the rich Peclet-number dependence of dispersion coefficient is predicted from first principles and is shown to compare well with experimental data for restricted diffusion, transition, power-law and mechanical dispersion regimes in the asymptotic limit. In the asymptotic limit D is constant and can be used in an averaged advection-dispersion equation. However, it is highly important to recognize that, until the velocity field is fully sampled, the particle transport is non-Gaussian and D possesses temporal or spatial variation. Furthermore, temporal probability density functions (PDF) of tracer particles are studied in pore networks and an excellent agreement for the spectrum of transition times for particles from pore to pore is obtained between network model results and CTRW theory. Based on the truncated power-law interpretation of PDF-s, the physical origin of the power-law scaling of dispersion coefficient vs. Peclet number has been explained for unconsolidated porous media, sands and a number of sandstones, arriving at the same conclusion from numerical network modelling, analytic CTRW theory and experiment. The length traveled by solute plumes before Gaussian behaviour is reached increases with an increase in heterogeneity and/or Pe. This opens up the question on the nature of dispersion in natural systems where the heterogeneities at the larger scales will significantly increase the range of velocities in the reservoir, thus significantly delaying the asymptotic approach to Gaussian behaviour. As a consequence, the asymptotic behaviour might not be reached at the field scale. This is illustrated by the multi-scale approach in which transport at core, gridblock and field scale is viewed as a series of particle transitions between discrete nodes governed by probability distributions. At each scale of interest a distribution that represents transport physics (and the heterogeneity) is used as an input to model a subsequent reservoir scale. The extensions to reactive transport are discussed.

Versatile and efficient pore network extraction method using marker-based watershed segmentation

NASA Astrophysics Data System (ADS)

Gostick, Jeff T.

2017-08-01

Obtaining structural information from tomographic images of porous materials is a critical component of porous media research. Extracting pore networks is particularly valuable since it enables pore network modeling simulations which can be useful for a host of tasks from predicting transport properties to simulating performance of entire devices. This work reports an efficient algorithm for extracting networks using only standard image analysis techniques. The algorithm was applied to several standard porous materials ranging from sandstone to fibrous mats, and in all cases agreed very well with established or known values for pore and throat sizes, capillary pressure curves, and permeability. In the case of sandstone, the present algorithm was compared to the network obtained using the current state-of-the-art algorithm, and very good agreement was achieved. Most importantly, the network extracted from an image of fibrous media correctly predicted the anisotropic permeability tensor, demonstrating the critical ability to detect key structural features. The highly efficient algorithm allows extraction on fairly large images of 5003 voxels in just over 200 s. The ability for one algorithm to match materials as varied as sandstone with 20% porosity and fibrous media with 75% porosity is a significant advancement. The source code for this algorithm is provided.

Pore-scale simulation of microbial growth using a genome-scale metabolic model: Implications for Darcy-scale reactive transport

NASA Astrophysics Data System (ADS)

Tartakovsky, G. D.; Tartakovsky, A. M.; Scheibe, T. D.; Fang, Y.; Mahadevan, R.; Lovley, D. R.

2013-09-01

Recent advances in microbiology have enabled the quantitative simulation of microbial metabolism and growth based on genome-scale characterization of metabolic pathways and fluxes. We have incorporated a genome-scale metabolic model of the iron-reducing bacteria Geobacter sulfurreducens into a pore-scale simulation of microbial growth based on coupling of iron reduction to oxidation of a soluble electron donor (acetate). In our model, fluid flow and solute transport is governed by a combination of the Navier-Stokes and advection-diffusion-reaction equations. Microbial growth occurs only on the surface of soil grains where solid-phase mineral iron oxides are available. Mass fluxes of chemical species associated with microbial growth are described by the genome-scale microbial model, implemented using a constraint-based metabolic model, and provide the Robin-type boundary condition for the advection-diffusion equation at soil grain surfaces. Conventional models of microbially-mediated subsurface reactions use a lumped reaction model that does not consider individual microbial reaction pathways, and describe reactions rates using empirically-derived rate formulations such as the Monod-type kinetics. We have used our pore-scale model to explore the relationship between genome-scale metabolic models and Monod-type formulations, and to assess the manifestation of pore-scale variability (microenvironments) in terms of apparent Darcy-scale microbial reaction rates. The genome-scale model predicted lower biomass yield, and different stoichiometry for iron consumption, in comparison to prior Monod formulations based on energetics considerations. We were able to fit an equivalent Monod model, by modifying the reaction stoichiometry and biomass yield coefficient, that could effectively match results of the genome-scale simulation of microbial behaviors under excess nutrient conditions, but predictions of the fitted Monod model deviated from those of the genome-scale model under conditions in which one or more nutrients were limiting. The fitted Monod kinetic model was also applied at the Darcy scale; that is, to simulate average reaction processes at the scale of the entire pore-scale model domain. As we expected, even under excess nutrient conditions for which the Monod and genome-scale models predicted equal reaction rates at the pore scale, the Monod model over-predicted the rates of biomass growth and iron and acetate utilization when applied at the Darcy scale. This discrepancy is caused by an inherent assumption of perfect mixing over the Darcy-scale domain, which is clearly violated in the pore-scale models. These results help to explain the need to modify the flux constraint parameters in order to match observations in previous applications of the genome-scale model at larger scales. These results also motivate further investigation of quantitative multi-scale relationships between fundamental behavior at the pore scale (where genome-scale models are appropriately applied) and observed behavior at larger scales (where predictions of reactive transport phenomena are needed).

Pore-scale simulation of microbial growth using a genome-scale metabolic model: Implications for Darcy-scale reactive transport

NASA Astrophysics Data System (ADS)

Scheibe, T. D.; Tartakovsky, G.; Tartakovsky, A. M.; Fang, Y.; Mahadevan, R.; Lovley, D. R.

2012-12-01

Recent advances in microbiology have enabled the quantitative simulation of microbial metabolism and growth based on genome-scale characterization of metabolic pathways and fluxes. We have incorporated a genome-scale metabolic model of the iron-reducing bacteria Geobacter sulfurreducens into a pore-scale simulation of microbial growth based on coupling of iron reduction to oxidation of a soluble electron donor (acetate). In our model, fluid flow and solute transport is governed by a combination of the Navier-Stokes and advection-diffusion-reaction equations. Microbial growth occurs only on the surface of soil grains where solid-phase mineral iron oxides are available. Mass fluxes of chemical species associated with microbial growth are described by the genome-scale microbial model, implemented using a constraint-based metabolic model, and provide the Robin-type boundary condition for the advection-diffusion equation at soil grain surfaces. Conventional models of microbially-mediated subsurface reactions use a lumped reaction model that does not consider individual microbial reaction pathways, and describe reactions rates using empirically-derived rate formulations such as the Monod-type kinetics. We have used our pore-scale model to explore the relationship between genome-scale metabolic models and Monod-type formulations, and to assess the manifestation of pore-scale variability (microenvironments) in terms of apparent Darcy-scale microbial reaction rates. The genome-scale model predicted lower biomass yield, and different stoichiometry for iron consumption, in comparison to prior Monod formulations based on energetics considerations. We were able to fit an equivalent Monod model, by modifying the reaction stoichiometry and biomass yield coefficient, that could effectively match results of the genome-scale simulation of microbial behaviors under excess nutrient conditions, but predictions of the fitted Monod model deviated from those of the genome-scale model under conditions in which one or more nutrients were limiting. The fitted Monod kinetic model was also applied at the Darcy scale; that is, to simulate average reaction processes at the scale of the entire pore-scale model domain. As we expected, even under excess nutrient conditions for which the Monod and genome-scale models predicted equal reaction rates at the pore scale, the Monod model over-predicted the rates of biomass growth and iron and acetate utilization when applied at the Darcy scale. This discrepancy is caused by an inherent assumption of perfect mixing over the Darcy-scale domain, which is clearly violated in the pore-scale models. These results help to explain the need to modify the flux constraint parameters in order to match observations in previous applications of the genome-scale model at larger scales. These results also motivate further investigation of quantitative multi-scale relationships between fundamental behavior at the pore scale (where genome-scale models are appropriately applied) and observed behavior at larger scales (where predictions of reactive transport phenomena are needed).

Pore-scale simulation of microbial growth using a genome-scale metabolic model: Implications for Darcy-scale reactive transport

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tartakovsky, Guzel D.; Tartakovsky, Alexandre M.; Scheibe, Timothy D.

2013-09-07

Recent advances in microbiology have enabled the quantitative simulation of microbial metabolism and growth based on genome-scale characterization of metabolic pathways and fluxes. We have incorporated a genome-scale metabolic model of the iron-reducing bacteria Geobacter sulfurreducens into a pore-scale simulation of microbial growth based on coupling of iron reduction to oxidation of a soluble electron donor (acetate). In our model, fluid flow and solute transport is governed by a combination of the Navier-Stokes and advection-diffusion-reaction equations. Microbial growth occurs only on the surface of soil grains where solid-phase mineral iron oxides are available. Mass fluxes of chemical species associated withmore » microbial growth are described by the genome-scale microbial model, implemented using a constraint-based metabolic model, and provide the Robin-type boundary condition for the advection-diffusion equation at soil grain surfaces. Conventional models of microbially-mediated subsurface reactions use a lumped reaction model that does not consider individual microbial reaction pathways, and describe reactions rates using empirically-derived rate formulations such as the Monod-type kinetics. We have used our pore-scale model to explore the relationship between genome-scale metabolic models and Monod-type formulations, and to assess the manifestation of pore-scale variability (microenvironments) in terms of apparent Darcy-scale microbial reaction rates. The genome-scale model predicted lower biomass yield, and different stoichiometry for iron consumption, in comparisonto prior Monod formulations based on energetics considerations. We were able to fit an equivalent Monod model, by modifying the reaction stoichiometry and biomass yield coefficient, that could effectively match results of the genome-scale simulation of microbial behaviors under excess nutrient conditions, but predictions of the fitted Monod model deviated from those of the genome-scale model under conditions in which one or more nutrients were limiting. The fitted Monod kinetic model was also applied at the Darcy scale; that is, to simulate average reaction processes at the scale of the entire pore-scale model domain. As we expected, even under excess nutrient conditions for which the Monod and genome-scale models predicted equal reaction rates at the pore scale, the Monod model over-predicted the rates of biomass growth and iron and acetate utilization when applied at the Darcy scale. This discrepancy is caused by an inherent assumption of perfect mixing over the Darcy-scale domain, which is clearly violated in the pore-scale models. These results help to explain the need to modify the flux constraint parameters in order to match observations in previous applications of the genome-scale model at larger scales. These results also motivate further investigation of quantitative multi-scale relationships between fundamental behavior at the pore scale (where genome-scale models are appropriately applied) and observed behavior at larger scales (where predictions of reactive transport phenomena are needed).« less

Cyclic deformation-induced solute transport in tissue scaffolds with computer designed, interconnected, pore networks: experiments and simulations.

PubMed

Den Buijs, Jorn Op; Dragomir-Daescu, Dan; Ritman, Erik L

2009-08-01

Nutrient supply and waste removal in porous tissue engineering scaffolds decrease from the periphery to the center, leading to limited depth of ingrowth of new tissue into the scaffold. However, as many tissues experience cyclic physiological strains, this may provide a mechanism to enhance solute transport in vivo before vascularization of the scaffold. The hypothesis of this study was that pore cross-sectional geometry and interconnectivity are of major importance for the effectiveness of cyclic deformation-induced solute transport. Transparent elastic polyurethane scaffolds, with computer-programmed design of pore networks in the form of interconnected channels, were fabricated using a 3D printing and injection molding technique. The scaffold pores were loaded with a colored tracer for optical contrast, cyclically compressed with deformations of 10 and 15% of the original undeformed height at 1.0 Hz. Digital imaging was used to quantify the spatial distribution of the tracer concentration within the pores. Numerical simulations of a fluid-structure interaction model of deformation-induced solute transport were compared to the experimental data. The results of experiments and modeling agreed well and showed that pore interconnectivity heavily influences deformation-induced solute transport. Pore cross-sectional geometry appears to be of less relative importance in interconnected pore networks. Validated computer models of solute transport can be used to design optimal scaffold pore geometries that will enhance the convective transport of nutrients inside the scaffold and the removal of waste, thus improving the cell survivability deep inside the scaffold.

Computational study of 3-D hot-spot initiation in shocked insensitive high-explosive

NASA Astrophysics Data System (ADS)

Najjar, F. M.; Howard, W. M.; Fried, L. E.; Manaa, M. R.; Nichols, A., III; Levesque, G.

2012-03-01

High-explosive (HE) material consists of large-sized grains with micron-sized embedded impurities and pores. Under various mechanical/thermal insults, these pores collapse generating hightemperature regions leading to ignition. A hydrodynamic study has been performed to investigate the mechanisms of pore collapse and hot spot initiation in TATB crystals, employing a multiphysics code, ALE3D, coupled to the chemistry module, Cheetah. This computational study includes reactive dynamics. Two-dimensional high-resolution large-scale meso-scale simulations have been performed. The parameter space is systematically studied by considering various shock strengths, pore diameters and multiple pore configurations. Preliminary 3-D simulations are undertaken to quantify the 3-D dynamics.

An Image-based Micro-continuum Pore-scale Model for Gas Transport in Organic-rich Shale

NASA Astrophysics Data System (ADS)

Guo, B.; Tchelepi, H.

2017-12-01

Gas production from unconventional source rocks, such as ultra-tight shales, has increased significantly over the past decade. However, due to the extremely small pores ( 1-100 nm) and the strong material heterogeneity, gas flow in shale is still not well understood and poses challenges for predictive field-scale simulations. In recent years, digital rock analysis has been applied to understand shale gas transport at the pore-scale. An issue with rock images (e.g. FIB-SEM, nano-/micro-CT images) is the so-called "cutoff length", i.e., pores and heterogeneities below the resolution cannot be resolved, which leads to two length scales (resolved features and unresolved sub-resolution features) that are challenging for flow simulations. Here we develop a micro-continuum model, modified from the classic Darcy-Brinkman-Stokes framework, that can naturally couple the resolved pores and the unresolved nano-porous regions. In the resolved pores, gas flow is modeled with Stokes equation. In the unresolved regions where the pore sizes are below the image resolution, we develop an apparent permeability model considering non-Darcy flow at the nanoscale including slip flow, Knudsen diffusion, adsorption/desorption, surface diffusion, and real gas effect. The end result is a micro-continuum pore-scale model that can simulate gas transport in 3D reconstructed shale images. The model has been implemented in the open-source simulation platform OpenFOAM. In this paper, we present case studies to demonstrate the applicability of the model, where we use 3D segmented FIB-SEM and nano-CT shale images that include four material constituents: organic matter, clay, granular mineral, and pore. In addition to the pore structure and the distribution of the material constituents, we populate the model with experimental measurements (e.g. size distribution of the sub-resolution pores from nitrogen adsorption) and parameters from the literature and identify the relative importance of different physics on gas production. Overall, the micro-continuum model provides a novel tool for digital rock analysis of organic-rich shale.

EVALUATION AND ANALYSIS OF MICROSCALE FLOW AND TRANSPORT DURING REMEDIATION

EPA Science Inventory

The design of in-situ remediation is currently based on a description at the macroscopic scale. Phenomena at the pore and pore-network scales are typically lumped in terms of averaged quantities, using empirical or ad hoc expressions. These models cannot address fundamental rem...

Monitoring CO2 invasion processes at the pore scale using geological labs on chip.

PubMed

Morais, S; Liu, N; Diouf, A; Bernard, D; Lecoutre, C; Garrabos, Y; Marre, S

2016-09-21

In order to investigate at the pore scale the mechanisms involved during CO2 injection in a water saturated pore network, a series of displacement experiments is reported using high pressure micromodels (geological labs on chip - GLoCs) working under real geological conditions (25 < T (°C) < 75 and 4.5 < p (MPa) < 8). The experiments were focused on the influence of three experimental parameters: (i) the p, T conditions, (ii) the injection flow rates and (iii) the pore network characteristics. By using on-chip optical characterization and imaging approaches, the CO2 saturation curves as a function of either time or the number of pore volume injected were determined. Three main mechanisms were observed during CO2 injection, namely, invasion, percolation and drying, which are discussed in this paper. Interestingly, besides conventional mechanisms, two counterintuitive situations were observed during the invasion and drying processes.

Effect of flow on bacterial transport and biofilm formation in saturated porous media

NASA Astrophysics Data System (ADS)

Rusconi, R.

2016-12-01

Understanding the transport of bacteria in saturated porous media is crucial for many applications ranging from the management of pumping wells subject to bio-clogging to the design of new bioremediation schemes for subsurface contamination. However, little is known about the spatial distribution of bacteria at the pore scale, particularly when small-scale heterogeneities - always present even in seemingly homogeneous aquifers - lead to preferential pathways for groundwater flow. In particular, the coupling of flow and motility has recently been shown to strongly affect bacterial transport1, and this leads us to predict that subsurface flow may strongly affect the dispersal of bacteria and the formation of biofilms in saturated aquifers. I present here microfluidic experiments combined with numerical simulations to show how the topological features of the flow correlate with bacterial concentration and promote the attachment of bacteria to specific regions of the pore network, which will ultimately influence the formations of biofilms. These results highlight the intimate link between small-scale biological processes and transport in porous media.

Estimating Pore Properties from NMR Relaxation Time Measurements in Heterogeneous Media

NASA Astrophysics Data System (ADS)

Grunewald, E.; Knight, R.

2008-12-01

The link between pore geometry and the nuclear magnetic resonance (NMR) relaxation time T2 is well- established for simple systems but is poorly understood for complex media with heterogeneous pores. Conventional interpretation of NMR relaxation data employs a model of isolated pores in which each hydrogen proton samples only one pore type, and the T2-distribution is directly scaled to estimate a pore-size distribution. During an actual NMR measurement, however, each proton diffuses through a finite volume of the pore network, and so may sample multiple pore types encountered within this diffusion cell. For cases in which heterogeneous pores are strongly coupled by diffusion, the meaning of the T2- distribution is not well understood and further research is required to determine how such measurements should be interpreted. In this study we directly investigate the implications of pore coupling in two groups of laboratory NMR experiments. We conduct two suites of experiments, in which samples are synthesized to exhibit a range of pore coupling strengths using two independent approaches: (a) varying the scale of the diffusion cell and (b) varying the scale over which heterogeneous pores are encountered. In the first set of experiments, we vary the scale of the diffusion cell in silica gels which have a bimodal pore-size distribution comprised of intragrannular micropores and much larger intergrannular pores. The untreated gel exhibits strong pore coupling with a single broad peak observed in the T2-distribution. By treating the gel with varied amounts of paramagnetic iron surface coatings, we decrease the surface relaxation time, T2S, and effectively decrease both the size of the diffusion cell and the degree of pore coupling. As more iron is coated to the grain surfaces, we observe a separation of the broad T2-distribution into two peaks that more accurately represent the true bimodal pore-size distribution. In the second set of experiments, we vary the scale over which heterogeneous pores are encountered in bimodal grain packs of pure quartz (long T2S) and hematite (short T2S). The scale of heterogeneity is varied by changing the mean grain size and relative mineral concentrations. When the mean grain size is small and the mineral concentrations are comparable, the T2-distribution is roughly monomodal indicating strong pore coupling. As the grain size is increased or the mineral concentrations are made increasingly uneven, the T2- distribution develops a bimodal character, more representative of the actual distribution of pore types. Numerical simulations of measurements in both experiment groups allow us to more closely investigate how the relaxing magnetization evolves in both time and space. Collectively, these experiments provide important insights into the effects of pore coupling on NMR measurements in heterogeneous systems and contribute to our ultimate goal of improving the interpretation of these data in complex near-surface sediments.

Formation of Molecular Networks: Tailored Quantum Boxes and Behavior of Adsorbed CO in Them

NASA Astrophysics Data System (ADS)

Wyrick, Jon; Sun, Dezheng; Kim, Dae-Ho; Cheng, Zhihai; Lu, Wenhao; Zhu, Yeming; Luo, Miaomiao; Kim, Yong Su; Rotenberg, Eli; Kim, Kwangmoo; Einstein, T. L.; Bartels, Ludwig

2011-03-01

We show that the behavior of CO adsorbed into the pores of large regular networks on Cu(111) is significantly affected by their nano-scale lateral confinement and that formation of the networks themselves is directed by the Shockley surface state. Saturation coverages of CO are found to exhibit persistent dislocation lines; at lower coverages their mobility increases. Individual CO within the pores titrate the surface state, providing crucial information for understanding formation of the network as a result of optimization of the number N of electrons bound within each pore. Determination of N is based on quinone-coverage-dependent UPS data and an analysis of states of particles in a pore-shaped box (verified by CO's titration); a wide range of possible pore shapes and sizes has been considered. Work at UCR supported by NSF CHE 07-49949; at UMD by NSF CHE 07-50334 & UMD NSF-MRSEC DMR 05-20471.

Genome-Enabled Modeling of Biogeochemical Processes Predicts Metabolic Dependencies that Connect the Relative Fitness of Microbial Functional Guilds

NASA Astrophysics Data System (ADS)

Brodie, E.; King, E.; Molins, S.; Karaoz, U.; Steefel, C. I.; Banfield, J. F.; Beller, H. R.; Anantharaman, K.; Ligocki, T. J.; Trebotich, D.

2015-12-01

Pore-scale processes mediated by microorganisms underlie a range of critical ecosystem services, regulating carbon stability, nutrient flux, and the purification of water. Advances in cultivation-independent approaches now provide us with the ability to reconstruct thousands of genomes from microbial populations from which functional roles may be assigned. With this capability to reveal microbial metabolic potential, the next step is to put these microbes back where they belong to interact with their natural environment, i.e. the pore scale. At this scale, microorganisms communicate, cooperate and compete across their fitness landscapes with communities emerging that feedback on the physical and chemical properties of their environment, ultimately altering the fitness landscape and selecting for new microbial communities with new properties and so on. We have developed a trait-based model of microbial activity that simulates coupled functional guilds that are parameterized with unique combinations of traits that govern fitness under dynamic conditions. Using a reactive transport framework, we simulate the thermodynamics of coupled electron donor-acceptor reactions to predict energy available for cellular maintenance, respiration, biomass development, and enzyme production. From metagenomics, we directly estimate some trait values related to growth and identify the linkage of key traits associated with respiration and fermentation, macromolecule depolymerizing enzymes, and other key functions such as nitrogen fixation. Our simulations were carried out to explore abiotic controls on community emergence such as seasonally fluctuating water table regimes across floodplain organic matter hotspots. Simulations and metagenomic/metatranscriptomic observations highlighted the many dependencies connecting the relative fitness of functional guilds and the importance of chemolithoautotrophic lifestyles. Using an X-Ray microCT-derived soil microaggregate physical model combined with genome-enabled reactive flow and transport we simulated the importance of pore network properties including connectivity in regulating metabolic interdependencies between microbial functional guilds.

Inertial effects during irreversible meniscus reconfiguration in angular pores

NASA Astrophysics Data System (ADS)

Ferrari, Andrea; Lunati, Ivan

2014-12-01

In porous media, the dynamics of the invading front between two immiscible fluids is often characterized by abrupt reconfigurations caused by local instabilities of the interface. As a prototype of these phenomena we consider the dynamics of a meniscus in a corner as it can be encountered in angular pores. We investigate this process in detail by means of direct numerical simulations that solve the Navier-Stokes equations in the pore space and employ the Volume of Fluid method (VOF) to track the evolution of the interface. We show that for a quasi-static displacement, the numerically calculated surface energy agrees well with the analytical solutions that we have derived for pores with circular and square cross sections. However, the spontaneous reconfigurations are irreversible and cannot be controlled by the injection rate: they are characterized by the amount of surface energy that is spontaneously released and transformed into kinetic energy. The resulting local velocities can be orders of magnitude larger than the injection velocity and they induce damped oscillations of the interface that possess their own time scales and depend only on fluid properties and pore geometry. In complex media (we consider a network of cubic pores) reconfigurations are so frequent and oscillations last long enough that increasing inertial effects leads to a different fluid distribution by influencing the selection of the next pore to be invaded. This calls into question simple pore-filling rules based only on capillary forces. Also, we demonstrate that inertial effects during irreversible reconfigurations can influence the work done by the external forces that is related to the pressure drop in Darcy's law. This suggests that these phenomena have to be considered when upscaling multiphase flow because local oscillations of the menisci affect macroscopic quantities and modify the constitutive relationships to be used in macro-scale models. These results can be extrapolated to other interface instabilities that are at the origin of fast pore-scale events, such as Haines jumps, snap-off and coalescence.

Forecasting the brittle failure of heterogeneous, porous geomaterials

NASA Astrophysics Data System (ADS)

Vasseur, Jérémie; Wadsworth, Fabian; Heap, Michael; Main, Ian; Lavallée, Yan; Dingwell, Donald

2017-04-01

Heterogeneity develops in magmas during ascent and is dominated by the development of crystal and importantly, bubble populations or pore-network clusters which grow, interact, localize, coalesce, outgas and resorb. Pore-scale heterogeneity is also ubiquitous in sedimentary basin fill during diagenesis. As a first step, we construct numerical simulations in 3D in which randomly generated heterogeneous and polydisperse spheres are placed in volumes and which are permitted to overlap with one another, designed to represent the random growth and interaction of bubbles in a liquid volume. We use these simulated geometries to show that statistical predictions of the inter-bubble lengthscales and evolving bubble surface area or cluster densities can be made based on fundamental percolation theory. As a second step, we take a range of well constrained random heterogeneous rock samples including sandstones, andesites, synthetic partially sintered glass bead samples, and intact glass samples and subject them to a variety of stress loading conditions at a range of temperatures until failure. We record in real time the evolution of the number of acoustic events that precede failure and show that in all scenarios, the acoustic event rate accelerates toward failure, consistent with previous findings. Applying tools designed to forecast the failure time based on these precursory signals, we constrain the absolute error on the forecast time. We find that for all sample types, the error associated with an accurate forecast of failure scales non-linearly with the lengthscale between the pore clusters in the material. Moreover, using a simple micromechanical model for the deformation of porous elastic bodies, we show that the ratio between the equilibrium sub-critical crack length emanating from the pore clusters relative to the inter-pore lengthscale, provides a scaling for the error on forecast accuracy. Thus for the first time we provide a potential quantitative correction for forecasting the failure of porous brittle solids that build the Earth's crust.

Percolation connectivity, pore size, and gas apparent permeability: Network simulations and comparison to experimental data

NASA Astrophysics Data System (ADS)

Li, M.; Tang, Y. B.; Bernabé, Y.; Zhao, J. Z.; Li, X. F.; Li, T.

2017-07-01

We modeled single-phase gas flow through porous media using percolation networks. Gas permeability is different from liquid permeability. The latter is only related to the geometry and topology of the pore space, while the former depends on the specific gas considered and varies with gas pressure. As gas pressure decreases, four flow regimes can be distinguished as viscous flow, slip flow, transition flow, and free molecular diffusion. Here we use a published conductance model presumably capable of predicting the flow rate of an arbitrary gas through a cylindrical pipe in the four regimes. We incorporated this model into pipe network simulations. We considered 3-D simple cubic, body-centered cubic, and face-centered cubic lattices, in which we varied the pipe radius distribution and the bond coordination number. Gas flow was simulated at different gas pressures. The simulation results showed that the gas apparent permeability kapp obeys an identical scaling law in all three lattices, kapp (z-zc)β, where the exponent β depends on the width of the pipe radius distribution, z is the mean coordination number, and zc its critical value at the percolation threshold. Surprisingly, (z-zc) had a very weak effect on the ratio of the apparent gas permeability to the absolute liquid permeability, kapp/kabs, suggesting that the Klinkenberg gas slippage correction factor is nearly independent of connectivity. We constructed models of kapp and kapp/kabs based on the observed power law and tested them by comparison with published experimental data on glass beads and other materials.

Global sensitivity analysis of multiscale properties of porous materials

NASA Astrophysics Data System (ADS)

Um, Kimoon; Zhang, Xuan; Katsoulakis, Markos; Plechac, Petr; Tartakovsky, Daniel M.

2018-02-01

Ubiquitous uncertainty about pore geometry inevitably undermines the veracity of pore- and multi-scale simulations of transport phenomena in porous media. It raises two fundamental issues: sensitivity of effective material properties to pore-scale parameters and statistical parameterization of Darcy-scale models that accounts for pore-scale uncertainty. Homogenization-based maps of pore-scale parameters onto their Darcy-scale counterparts facilitate both sensitivity analysis (SA) and uncertainty quantification. We treat uncertain geometric characteristics of a hierarchical porous medium as random variables to conduct global SA and to derive probabilistic descriptors of effective diffusion coefficients and effective sorption rate. Our analysis is formulated in terms of solute transport diffusing through a fluid-filled pore space, while sorbing to the solid matrix. Yet it is sufficiently general to be applied to other multiscale porous media phenomena that are amenable to homogenization.

Cyclic Deformation-Induced Solute Transport in Tissue Scaffolds with Computer Designed, Interconnected, Pore Networks: Experiments and Simulations

PubMed Central

Op Den Buijs, Jorn; Dragomir-Daescu, Dan; Ritman, Erik L.

2014-01-01

Nutrient supply and waste removal in porous tissue engineering scaffolds decrease from the periphery to the center, leading to limited depth of ingrowth of new tissue into the scaffold. However, as many tissues experience cyclic physiological strains, this may provide a mechanism to enhance solute transport in vivo before vascularization of the scaffold. The hypothesis of this study was that pore cross-sectional geometry and interconnectivity are of major importance for the effectiveness of cyclic deformation-induced solute transport. Transparent elastic polyurethane scaffolds, with computer-programmed design of pore networks in the form of interconnected channels, were fabricated using a 3D printing and injection molding technique. The scaffold pores were loaded with a colored tracer for optical contrast, cyclically compressed with deformations of 10 and 15% of the original undeformed height at 1.0 Hz. Digital imaging was used to quantify the spatial distribution of the tracer concentration within the pores. Numerical simulations of a fluid–structure interaction model of deformation-induced solute transport were compared to the experimental data. The results of experiments and modeling agreed well and showed that pore interconnectivity heavily influences deformation-induced solute transport. Pore cross-sectional geometry appears to be of less relative importance in interconnected pore networks. Validated computer models of solute transport can be used to design optimal scaffold pore geometries that will enhance the convective transport of nutrients inside the scaffold and the removal of waste, thus improving the cell survivability deep inside the scaffold. PMID:19466547

Hybrid network modeling and the effect of image resolution on digitally-obtained petrophysical and two-phase flow properties

NASA Astrophysics Data System (ADS)

Aghaei, A.

2017-12-01

Digital imaging and modeling of rocks and subsequent simulation of physical phenomena in digitally-constructed rock models are becoming an integral part of core analysis workflows. One of the inherent limitations of image-based analysis, at any given scale, is image resolution. This limitation becomes more evident when the rock has multiple scales of porosity such as in carbonates and tight sandstones. Multi-scale imaging and constructions of hybrid models that encompass images acquired at multiple scales and resolutions are proposed as a solution to this problem. In this study, we investigate the effect of image resolution and unresolved porosity on petrophysical and two-phase flow properties calculated based on images. A helical X-ray micro-CT scanner with a high cone-angle is used to acquire digital rock images that are free of geometric distortion. To remove subjectivity from the analyses, a semi-automated image processing technique is used to process and segment the acquired data into multiple phases. Direct and pore network based models are used to simulate physical phenomena and obtain absolute permeability, formation factor and two-phase flow properties such as relative permeability and capillary pressure. The effect of image resolution on each property is investigated. Finally a hybrid network model incorporating images at multiple resolutions is built and used for simulations. The results from the hybrid model are compared against results from the model built at the highest resolution and those from laboratory tests.

Upscaling pore pressure-dependent gas permeability in shales

NASA Astrophysics Data System (ADS)

Ghanbarian, Behzad; Javadpour, Farzam

2017-04-01

Upscaling pore pressure dependence of shale gas permeability is of great importance and interest in the investigation of gas production in unconventional reservoirs. In this study, we apply the Effective Medium Approximation, an upscaling technique from statistical physics, and modify the Doyen model for unconventional rocks. We develop an upscaling model to estimate the pore pressure-dependent gas permeability from pore throat size distribution, pore connectivity, tortuosity, porosity, and gas characteristics. We compare our adapted model with six data sets: three experiments, one pore-network model, and two lattice-Boltzmann simulations. Results showed that the proposed model estimated the gas permeability within a factor of 3 of the measurements/simulations in all data sets except the Eagle Ford experiment for which we discuss plausible sources of discrepancies.

A multi-scale Lattice Boltzmann model for simulating solute transport in 3D X-ray micro-tomography images of aggregated porous materials

NASA Astrophysics Data System (ADS)

Zhang, Xiaoxian; Crawford, John W.; Flavel, Richard J.; Young, Iain M.

2016-10-01

The Lattice Boltzmann (LB) model and X-ray computed tomography (CT) have been increasingly used in combination over the past decade to simulate water flow and chemical transport at pore scale in porous materials. Because of its limitation in resolution and the hierarchical structure of most natural soils, the X-ray CT tomography can only identify pores that are greater than its resolution and treats other pores as solid. As a result, the so-called solid phase in X-ray images may in reality be a grey phase, containing substantial connected pores capable of conducing fluids and solute. Although modified LB models have been developed to simulate fluid flow in such media, models for solute transport are relatively limited. In this paper, we propose a LB model for simulating solute transport in binary soil images containing permeable solid phase. The model is based on the single-relaxation time approach and uses a modified partial bounce-back method to describe the resistance caused by the permeable solid phase to chemical transport. We derive the relationship between the diffusion coefficient and the parameter introduced in the partial bounce-back method, and test the model against analytical solution for movement of a pulse of tracer. We also validate it against classical finite volume method for solute diffusion in a simple 2D image, and then apply the model to a soil image acquired using X-ray tomography at resolution of 30 μm in attempts to analyse how the ability of the solid phase to diffuse solute at micron-scale affects the behaviour of the solute at macro-scale after a volumetric average. Based on the simulated results, we discuss briefly the danger in interpreting experimental results using the continuum model without fully understanding the pore-scale processes, as well as the potential of using pore-scale modelling and tomography to help improve the continuum models.

A Generalized Hybrid Multiscale Modeling Approach for Flow and Reactive Transport in Porous Media

NASA Astrophysics Data System (ADS)

Yang, X.; Meng, X.; Tang, Y. H.; Guo, Z.; Karniadakis, G. E.

2017-12-01

Using emerging understanding of biological and environmental processes at fundamental scales to advance predictions of the larger system behavior requires the development of multiscale approaches, and there is strong interest in coupling models at different scales together in a hybrid multiscale simulation framework. A limited number of hybrid multiscale simulation methods have been developed for subsurface applications, mostly using application-specific approaches for model coupling. The proposed generalized hybrid multiscale approach is designed with minimal intrusiveness to the at-scale simulators (pre-selected) and provides a set of lightweight C++ scripts to manage a complex multiscale workflow utilizing a concurrent coupling approach. The workflow includes at-scale simulators (using the lattice-Boltzmann method, LBM, at the pore and Darcy scale, respectively), scripts for boundary treatment (coupling and kriging), and a multiscale universal interface (MUI) for data exchange. The current study aims to apply the generalized hybrid multiscale modeling approach to couple pore- and Darcy-scale models for flow and mixing-controlled reaction with precipitation/dissolution in heterogeneous porous media. The model domain is packed heterogeneously that the mixing front geometry is more complex and not known a priori. To address those challenges, the generalized hybrid multiscale modeling approach is further developed to 1) adaptively define the locations of pore-scale subdomains, 2) provide a suite of physical boundary coupling schemes and 3) consider the dynamic change of the pore structures due to mineral precipitation/dissolution. The results are validated and evaluated by comparing with single-scale simulations in terms of velocities, reactive concentrations and computing cost.

Multiscale Simulation of Porous Ceramics Based on Movable Cellular Automaton Method

NASA Astrophysics Data System (ADS)

Smolin, A.; Smolin, I.; Eremina, G.; Smolina, I.

2017-10-01

The paper presents a model for simulating mechanical behaviour of multiscale porous ceramics based on movable cellular automaton method, which is a novel particle method in computational mechanics of solid. The initial scale of the proposed approach corresponds to the characteristic size of the smallest pores in the ceramics. At this scale, we model uniaxial compression of several representative samples with an explicit account of pores of the same size but with the random unique position in space. As a result, we get the average values of Young’s modulus and strength, as well as the parameters of the Weibull distribution of these properties at the current scale level. These data allow us to describe the material behaviour at the next scale level were only the larger pores are considered explicitly, while the influence of small pores is included via the effective properties determined at the previous scale level. If the pore size distribution function of the material has N maxima we need to perform computations for N - 1 levels in order to get the properties from the lowest scale up to the macroscale step by step. The proposed approach was applied to modelling zirconia ceramics with bimodal pore size distribution. The obtained results show correct behaviour of the model sample at the macroscale.

Pore-scale characterization of biogeochemical controls on iron and uranium speciation under flow conditions.

PubMed

Pearce, Carolyn I; Wilkins, Michael J; Zhang, Changyong; Heald, Steve M; Fredrickson, Jim K; Zachara, John M

2012-08-07

Etched silicon microfluidic pore network models (micromodels) with controlled chemical and redox gradients, mineralogy, and microbiology under continuous flow conditions are used for the incremental development of complex microenvironments that simulate subsurface conditions. We demonstrate the colonization of micromodel pore spaces by an anaerobic Fe(III)-reducing bacterial species (Geobacter sulfurreducens) and the enzymatic reduction of a bioavailable Fe(III) phase within this environment. Using both X-ray microprobe and X-ray absorption spectroscopy, we investigate the combined effects of the precipitated Fe(III) phases and the microbial population on uranium biogeochemistry under flow conditions. Precipitated Fe(III) phases within the micromodel were most effectively reduced in the presence of an electron shuttle (AQDS), and Fe(II) ions adsorbed onto the precipitated mineral surface without inducing any structural change. In the absence of Fe(III), U(VI) was effectively reduced by the microbial population to insoluble U(IV), which was precipitated in discrete regions associated with biomass. In the presence of Fe(III) phases, however, both U(IV) and U(VI) could be detected associated with biomass, suggesting reoxidation of U(IV) by localized Fe(III) phases. These results demonstrate the importance of the spatial localization of biomass and redox active metals, and illustrate the key effects of pore-scale processes on contaminant fate and reactive transport.

Coupling lattice Boltzmann and continuum equations for flow and reactive transport in porous media.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Coon, Ethan; Porter, Mark L.; Kang, Qinjun

2012-06-18

In spatially and temporally localized instances, capturing sub-reservoir scale information is necessary. Capturing sub-reservoir scale information everywhere is neither necessary, nor computationally possible. The lattice Boltzmann Method for solving pore-scale systems. At the pore-scale, LBM provides an extremely scalable, efficient way of solving Navier-Stokes equations on complex geometries. Coupling pore-scale and continuum scale systems via domain decomposition. By leveraging the interpolations implied by pore-scale and continuum scale discretizations, overlapping Schwartz domain decomposition is used to ensure continuity of pressure and flux. This approach is demonstrated on a fractured medium, in which Navier-Stokes equations are solved within the fracture while Darcy'smore » equation is solved away from the fracture Coupling reactive transport to pore-scale flow simulators allows hybrid approaches to be extended to solve multi-scale reactive transport.« less

Unlocking the Physiochemical Controls on Organic Carbon Dynamics from the Soil Pore- to Core-Scale

NASA Astrophysics Data System (ADS)

Smith, A. P.; Tfaily, M. M.; Bond-Lamberty, B. P.; Todd-Brown, K. E.; Bailey, V. L.

2015-12-01

The physical organization of soil includes pore networks of varying size and connectivity. These networks control microbial access to soil organic carbon (C) by spatially separating microorganisms and C by both distance and size exclusion. The extent to which this spatially isolated C is vulnerable to microbial transformation under hydrologically dynamic conditions is unknown, and limits our ability to predict the source and sink capacity of soils. We investigated the effects of shifting hydrologic connectivity and soil structure on greenhouse gas C emissions from surface soils collected from the Disney Wilderness Preserve (Florida, USA). We subjected intact soil cores and re-packed homogenized soil cores to simulated groundwater rise or precipitation, monitoring their CO2 and CH4 emissions over 24 hours. Soil pore water was then extracted from each core using different suctions to sample water retained by pore throats of different sizes and then characterized by Fourier transform ion cyclotron resonance (FT-ICR) mass spectrometry. Greater respiration rates were observed from homogenized cores compared to intact cores, and from soils wet from below, in which the wetting front is driven by capillary forces, filling fine pores first. This suggests that C located in fine pores may turn over via diffusion processes that lead to the colocation of this C with other resources and microorganisms. Both the complexity and concentration of soluble-C increased with decreasing pore size domains. Pore water extracted from homogenized cores had greater C concentrations than from intact cores, with the greatest concentrations in pore waters sampled from very fine pores, highlighting the importance of soil structure in physically protecting C. These results suggest that the spatial separation of decomposers from C is a key mechanism stabilizing C in these soils. Further research is ongoing to accurately represent this protection mechanism, and the conditions under which it breaks down, in new and improved Earth system models.

Multiscale Simulations of Reactive Transport

NASA Astrophysics Data System (ADS)

Tartakovsky, D. M.; Bakarji, J.

2014-12-01

Discrete, particle-based simulations offer distinct advantages when modeling solute transport and chemical reactions. For example, Brownian motion is often used to model diffusion in complex pore networks, and Gillespie-type algorithms allow one to handle multicomponent chemical reactions with uncertain reaction pathways. Yet such models can be computationally more intensive than their continuum-scale counterparts, e.g., advection-dispersion-reaction equations. Combining the discrete and continuum models has a potential to resolve the quantity of interest with a required degree of physicochemical granularity at acceptable computational cost. We present computational examples of such "hybrid models" and discuss the challenges associated with coupling these two levels of description.

Maximization of permanent trapping of CO{sub 2} and co-contaminants in the highest-porosity formations of the Rock Springs Uplift (Southwest Wyoming): experimentation and multi-scale modeling

DOE Office of Scientific and Technical Information (OSTI.GOV)

Piri, Mohammad

2014-03-31

Under this project, a multidisciplinary team of researchers at the University of Wyoming combined state-of-the-art experimental studies, numerical pore- and reservoir-scale modeling, and high performance computing to investigate trapping mechanisms relevant to geologic storage of mixed scCO{sub 2} in deep saline aquifers. The research included investigations in three fundamental areas: (i) the experimental determination of two-phase flow relative permeability functions, relative permeability hysteresis, and residual trapping under reservoir conditions for mixed scCO{sub 2}-­brine systems; (ii) improved understanding of permanent trapping mechanisms; (iii) scientifically correct, fine grid numerical simulations of CO{sub 2} storage in deep saline aquifers taking into account themore » underlying rock heterogeneity. The specific activities included: (1) Measurement of reservoir-­conditions drainage and imbibition relative permeabilities, irreducible brine and residual mixed scCO{sub 2} saturations, and relative permeability scanning curves (hysteresis) in rock samples from RSU; (2) Characterization of wettability through measurements of contact angles and interfacial tensions under reservoir conditions; (3) Development of physically-­based dynamic core-­scale pore network model; (4) Development of new, improved high-­performance modules for the UW-­team simulator to provide new capabilities to the existing model to include hysteresis in the relative permeability functions, geomechanical deformation and an equilibrium calculation (Both pore-­ and core-­scale models were rigorously validated against well-­characterized core-­ flooding experiments); and (5) An analysis of long term permanent trapping of mixed scCO{sub 2} through high-­resolution numerical experiments and analytical solutions. The analysis takes into account formation heterogeneity, capillary trapping, and relative permeability hysteresis.« less

There and back again: The life and death of magma permeability in volcanic conduits

NASA Astrophysics Data System (ADS)

Wadsworth, F. B.; Vasseur, J.; Llewellin, E. W.; Lavallée, Y.; Kendrick, J. E.; Dobson, K. J.; Heap, M. J.; Kushnir, A. R.; Dingwell, D. B.

2017-12-01

Permeability of magma to gas is one of the key controls on the propoensity for explosive volcanism on the terrestrial planets. The magma filling upper-crustal volcanic conduits must become permeable in order for gas overpressure in pore spaces to dissipate. Once permeable, magma may densify and the pore network may re-seal itself. Permeability may be developed in one or more of 3 end-member pore-space geometries: (1) bubble-dominated, (2) crack-dominated, or (3) particle dominated. We take each geometry in turn and explore how we can scale the evolution of permeability with porosity. To do this we use 3 different data types. First, we compile the large body of published measurements of natural, synthetic and analogue volcanic rocks covering a range of pore space complexity. Second, we compile and conduct in situ measurements of permeability evolution for densifying granular systems or crack-formation in deforming magmas. Third, we conduct stochastic simulations in which we systematically build random heterogeneous porous media from overlapping spheres and use lattice-Boltzmann simulations of fluid flow to find the permeability. These data permit us to isolate individual controls on the permeability in each geometry in turn. Permeability can be readily formed by bubble coalescence, fracturing or fragmentation, and by forced gas percolation. Similarly, permeability can be reduced by bubble shrinking and pinch off, fracture healing, and volcanic welding. We broadly consider the kinetics of these processes and provide useful tools for predicting the longevity of different permeable network types. We summarize these findings by considering the potential of silicic volcanoes to outgas prior to significant overpressure buildup, possibly controlling the liklihood of large explosive behaviour.

Reactive transport under stress: Permeability evolution by chemo-mechanical deformation

NASA Astrophysics Data System (ADS)

Roded, R.; Holtzman, R.

2017-12-01

The transport of reactive fluids in porous media is important in many natural and engineering processes. Reaction with the solid matrix—e.g. dissolution—changes the transport properties, which in turn affect the rate of reagent transport and hence the reaction. The importance of this highly nonlinear problem has motivated intensive research. Specifically, there have been numerous studies concerning the permeability evolution, especially the process of "wormholing", where preferential dissolution of the most conductive regions leads to a runaway permeability increase. Much less attention, however, has been given to the effect of geomechanics; that is, how the fact that the medium is under stress changes the permeability evolution. Here, we present a novel, mechanistic pore-scale model, simulating the interplay between pore opening by matrix dissolution and pore closure by mechanical compaction, facilitated by weakening caused by the very same process of dissolution. We combine a pore network model of reactive transport with a block-spring model that captures the effect of geomechanics through the update of the network properties. Our simulations show that permeability enhancement is inhibited by stress concentration downstream, in the less dissolved (hence stiffer) regions. Higher stresses lead to stronger inhibition, in agreement with experiments. The effect of stress also depends on the Damkohler number (Da)—the ratio between the flow and the reaction rate. At rapid injection (small Da), where dissolution is relatively uniform, stress has a significant effect on permeability. At slower flow rates (high Da, wormholing regime), stress affects the permeability evolution mostly in early stages, with a much smaller effect on the injected volume required for a significant permeability increase (breakthrough) than at low Da. Interestingly, at higher Da, stress concentration downstream induced by the more heterogeneous dissolution leads to a more homogeneous reagent transport, promoting wormhole competition.

Application of a flexible lattice Boltzmann method based simulation tool for modelling physico-chemical processes at different scales

NASA Astrophysics Data System (ADS)

Patel, Ravi A.; Perko, Janez; Jacques, Diederik

2017-04-01

Often, especially in the disciplines related to natural porous media, such as for example vadoze zone or aquifer hydrology or contaminant transport, the relevant spatial and temporal scales on which we need to provide information is larger than the scale where the processes actually occur. Usual techniques used to deal with these problems assume the existence of a REV. However, in order to understand the behavior on larger scales it is important to downscale the problem onto the relevant scale of the processes. Due to the limitations of resources (time, memory) the downscaling can only be made up to the certain lower scale. At this lower scale still several scales may co-exist - the scale which can be explicitly described and a scale which needs to be conceptualized by effective properties. Hence, models which are supposed to provide effective properties on relevant scales should therefor be flexible enough to represent complex pore-structure by explicit geometry on one side, and differently defined processes (e.g. by the effective properties) which emerge on lower scale. In this work we present the state-of-the-art lattice Boltzmann method based simulation tool applicable to advection-diffusion equation coupled to geochemical processes. The lattice Boltzmann transport solver can be coupled with an external geochemical solver which allows to account for a wide range of geochemical reaction networks through thermodynamic databases. The applicability to multiphase systems is ongoing. We provide several examples related to the calculation of an effective diffusion properties, permeability and effective reaction rate based on a continuum scale based on the pore scale geometry.

Bio-inspired Murray materials for mass transfer and activity

NASA Astrophysics Data System (ADS)

Zheng, Xianfeng; Shen, Guofang; Wang, Chao; Li, Yu; Dunphy, Darren; Hasan, Tawfique; Brinker, C. Jeffrey; Su, Bao-Lian

2017-04-01

Both plants and animals possess analogous tissues containing hierarchical networks of pores, with pore size ratios that have evolved to maximize mass transport and rates of reactions. The underlying physical principles of this optimized hierarchical design are embodied in Murray's law. However, we are yet to realize the benefit of mimicking nature's Murray networks in synthetic materials due to the challenges in fabricating vascularized structures. Here we emulate optimum natural systems following Murray's law using a bottom-up approach. Such bio-inspired materials, whose pore sizes decrease across multiple scales and finally terminate in size-invariant units like plant stems, leaf veins and vascular and respiratory systems provide hierarchical branching and precise diameter ratios for connecting multi-scale pores from macro to micro levels. Our Murray material mimics enable highly enhanced mass exchange and transfer in liquid-solid, gas-solid and electrochemical reactions and exhibit enhanced performance in photocatalysis, gas sensing and as Li-ion battery electrodes.

Gas Bubble Migration and Trapping in Porous Media: Pore-Scale Simulation

NASA Astrophysics Data System (ADS)

Mahabadi, Nariman; Zheng, Xianglei; Yun, Tae Sup; van Paassen, Leon; Jang, Jaewon

2018-02-01

Gas bubbles can be naturally generated or intentionally introduced in sediments. Gas bubble migration and trapping affect the rate of gas emission into the atmosphere or modify the sediment properties such as hydraulic and mechanical properties. In this study, the migration and trapping of gas bubbles are simulated using the pore-network model extracted from the 3D X-ray image of in situ sediment. Two types of bubble size distribution (mono-sized and distributed-sized cases) are used in the simulation. The spatial and statistical bubble size distribution, residual gas saturation, and hydraulic conductivity reduction due to the bubble trapping are investigated. The results show that the bubble size distribution becomes wider during the gas bubble migration due to bubble coalescence for both mono-sized and distributed-sized cases. And the trapped bubble fraction and the residual gas saturation increase as the bubble size increases. The hydraulic conductivity is reduced as a result of the gas bubble trapping. The reduction in hydraulic conductivity is apparently observed as bubble size and the number of nucleation points increase.

Coupling root architecture and pore network modeling - an attempt towards better understanding root-soil interactions

NASA Astrophysics Data System (ADS)

Leitner, Daniel; Bodner, Gernot; Raoof, Amir

2013-04-01

Understanding root-soil interactions is of high importance for environmental and agricultural management. Root uptake is an essential component in water and solute transport modeling. The amount of groundwater recharge and solute leaching significantly depends on the demand based plant extraction via its root system. Plant uptake however not only responds to the potential demand, but in most situations is limited by supply form the soil. The ability of the plant to access water and solutes in the soil is governed mainly by root distribution. Particularly under conditions of heterogeneous distribution of water and solutes in the soil, it is essential to capture the interaction between soil and roots. Root architecture models allow studying plant uptake from soil by describing growth and branching of root axes in the soil. Currently root architecture models are able to respond dynamically to water and nutrient distribution in the soil by directed growth (tropism), modified branching and enhanced exudation. The porous soil medium as rooting environment in these models is generally described by classical macroscopic water retention and sorption models, average over the pore scale. In our opinion this simplified description of the root growth medium implies several shortcomings for better understanding root-soil interactions: (i) It is well known that roots grow preferentially in preexisting pores, particularly in more rigid/dry soil. Thus the pore network contributes to the architectural form of the root system; (ii) roots themselves can influence the pore network by creating preferential flow paths (biopores) which are an essential element of structural porosity with strong impact on transport processes; (iii) plant uptake depend on both the spatial location of water/solutes in the pore network as well as the spatial distribution of roots. We therefore consider that for advancing our understanding in root-soil interactions, we need not only to extend our root models, but also improve the description of the rooting environment. Until now there have been no attempts to couple root architecture and pore network models. In our work we present a first attempt to join both types of models using the root architecture model of Leitner et al., (2010) and a pore network model presented by Raoof et al. (2010). The two main objectives of coupling both models are: (i) Representing the effect of root induced biopores on flow and transport processes: For this purpose a fixed root architecture created by the root model is superimposed as a secondary root induced pore network to the primary soil network, thus influencing the final pore topology in the network generation. (ii) Representing the influence of pre-existing pores on root branching: Using a given network of (rigid) pores, the root architecture model allocates its root axes into these preexisting pores as preferential growth paths with thereby shape the final root architecture. The main objective of our study is to reveal the potential of using a pore scale description of the plant growth medium for an improved representation of interaction processes at the interface of root and soil. References Raoof, A., Hassanizadeh, S.M. 2010. A New Method for Generating Pore-Network Models. Transp. Porous Med. 81, 391-407. Leitner, D, Klepsch, S., Bodner, G., Schnepf, S. 2010. A dynamic root system growth model based on L-Systems. Tropisms and coupling to nutrient uptake from soil. Plant Soil 332, 177-192.

Assessing the utility of FIB-SEM images for shale digital rock physics

NASA Astrophysics Data System (ADS)

Kelly, Shaina; El-Sobky, Hesham; Torres-Verdín, Carlos; Balhoff, Matthew T.

2016-09-01

Shales and other unconventional or low permeability (tight) reservoirs house vast quantities of hydrocarbons, often demonstrate considerable water uptake, and are potential repositories for fluid sequestration. The pore-scale topology and fluid transport mechanisms within these nanoporous sedimentary rocks remain to be fully understood. Image-informed pore-scale models are useful tools for studying porous media: a debated question in shale pore-scale petrophysics is whether there is a representative elementary volume (REV) for shale models? Furthermore, if an REV exists, how does it differ among petrophysical properties? We obtain three dimensional (3D) models of the topology of microscale shale volumes from image analysis of focused ion beam-scanning electron microscope (FIB-SEM) image stacks and investigate the utility of these models as a potential REV for shale. The scope of data used in this work includes multiple local groups of neighboring FIB-SEM images of different microscale sizes, corresponding core-scale (milli- and centimeters) laboratory data, and, for comparison, series of two-dimensional (2D) cross sections from broad ion beam SEM images (BIB-SEM), which capture a larger microscale field of view than the FIB-SEM images; this array of data is larger than the majority of investigations with FIB-SEM-derived microscale models of shale. Properties such as porosity, organic matter content, and pore connectivity are extracted from each model. Assessments of permeability with single phase, pressure-driven flow simulations are performed in the connected pore space of the models using the lattice-Boltzmann method. Calculated petrophysical properties are compared to those of neighboring FIB-SEM images and to core-scale measurements of the sample associated with the FIB-SEM sites. Results indicate that FIB-SEM images below ∼5000 μm3 volume (the largest volume analyzed) are not a suitable REV for shale permeability and pore-scale networks; i.e. field of view is compromised at the expense of detailed, but often unconnected, nanopore morphology. Further, we find that it is necessary to acquire several local FIB-SEM or BIB-SEM images and correlate their extracted geometric properties to improve the likelihood of achieving representative values of porosity and organic matter volume. Our work indicates that FIB-SEM images of microscale volumes of shale are a qualitative tool for petrophysical and transport analysis. Finally, we offer alternatives for quantitative pore-scale assessments of shale.

Pore-wall roughness as a fractal surface and theoretical simulation of mercury intrusion/retraction in porous media

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tsakiroglou, C.D.; Payatakes, A.C.

The mercury intrusion/retraction curves of many types of porous materials (e.g., sandstones) have sections of finite slope in the region of high and very high pressure. This feature is attributed to the existence of microroughness on the pore walls. In the present work pore-wall roughness features are added to a three-dimensional primary network of chambers-and-throats using ideas of fractal geometry. The roughness of the throats is modeled with a finite number of self-similar triangular prisms of progressively smaller sizes. The roughness of the chambers is modeled in a similar way using right circular cones instead of prisms. Three parameters sufficemore » for the complete characterization of the model of fractal roughness, namely, the number of features per unit length, the common angle of sharpness, and the number of layers (which is taken to be the same for throats and chambers). Analytical relations that give the surface area, pore volume, and mercury saturation of the pore network as functions of the fractal roughness parameters are developed for monolayer and multilayer arrangements. The chamber-and-throat network with fractal pore-wall roughness is used to develop an extended version of the computer-aided simulator of mercury porosimetry that has been reported in previous publications. This new simulator is used to investigate the effects of the roughness features on the form of mercury intrusion/retraction curves. It turns out that the fractal model of the porewall roughness gives an adequate representation of real porous media, and capillary pressure curves which are similar to the experimental ones for many typical porous materials such as sandstones. The method is demonstrated with the analysis of a Greek sandstone.« less

Pore-scale simulation of wettability and interfacial tension effects on flooding process for enhanced oil recovery.

PubMed

Zhao, Jin; Wen, Dongsheng

2017-08-27

For enhanced oil recovery (EOR) applications, the oil/water flow characteristics during the flooding process was numerically investigated with the volume-of-fluid method at the pore scale. A two-dimensional pore throat-body connecting structure was established, and four scenarios were simulated in this paper. For oil-saturated pores, the wettability effect on the flooding process was studied; for oil-unsaturated pores, three effects were modelled to investigate the oil/water phase flow behaviors, namely the wettability effect, the interfacial tension (IFT) effect, and the combined wettability/IFT effect. The results show that oil saturated pores with the water-wet state can lead to 25-40% more oil recovery than with the oil-wet state, and the remaining oil mainly stays in the near wall region of the pore bodies for oil-wet saturated pores. For oil-unsaturated pores, the wettability effects on the flooding process can help oil to detach from the pore walls. By decreasing the oil/water interfacial tension and altering the wettability from oil-wet to water-wet state, the remaining oil recovery rate can be enhanced successfully. The wettability-IFT combined effect shows better EOR potential compared with decreasing the interfacial tension alone under the oil-wet condition. The simulation results in this work are consistent with previous experimental and molecular dynamics simulation conclusions. The combination effect of the IFT reducation and wettability alteration can become an important recovery mechanism in future studies for nanoparticles, surfactant, and nanoparticle-surfactant hybrid flooding process.

Pore-scale simulation of wettability and interfacial tension effects on flooding process for enhanced oil recovery

PubMed Central

Zhao, Jin

2017-01-01

For enhanced oil recovery (EOR) applications, the oil/water flow characteristics during the flooding process was numerically investigated with the volume-of-fluid method at the pore scale. A two-dimensional pore throat-body connecting structure was established, and four scenarios were simulated in this paper. For oil-saturated pores, the wettability effect on the flooding process was studied; for oil-unsaturated pores, three effects were modelled to investigate the oil/water phase flow behaviors, namely the wettability effect, the interfacial tension (IFT) effect, and the combined wettability/IFT effect. The results show that oil saturated pores with the water-wet state can lead to 25–40% more oil recovery than with the oil-wet state, and the remaining oil mainly stays in the near wall region of the pore bodies for oil-wet saturated pores. For oil-unsaturated pores, the wettability effects on the flooding process can help oil to detach from the pore walls. By decreasing the oil/water interfacial tension and altering the wettability from oil-wet to water-wet state, the remaining oil recovery rate can be enhanced successfully. The wettability-IFT combined effect shows better EOR potential compared with decreasing the interfacial tension alone under the oil-wet condition. The simulation results in this work are consistent with previous experimental and molecular dynamics simulation conclusions. The combination effect of the IFT reducation and wettability alteration can become an important recovery mechanism in future studies for nanoparticles, surfactant, and nanoparticle–surfactant hybrid flooding process. PMID:29308190

Experimental techniques and computational methods toward the estimation of the effective two-phase flow coefficients and multi-scale heterogeneities of soils

NASA Astrophysics Data System (ADS)

Tsakiroglou, C. D.; Aggelopoulos, C. A.; Sygouni, V.

2009-04-01

A hierarchical, network-type, dynamic simulator of the immiscible displacement of water by oil in heterogeneous porous media is developed to simulate the rate-controlled displacement of two fluids at the soil column scale. A cubic network is constructed, where each node is assigned a permeability which is chosen randomly from a distribution function. The intensity of heterogeneities is quantified by the width of the permeability distribution function. The capillary pressure at each node is calculated by combining a generalized Leverett J-function with a Corey type model. Information about the heterogeneity of soils at the pore network scale is obtained by combining mercury intrusion porosimetry (MIP) data with back-scattered scanning electron microscope (BSEM) images [1]. In order to estimate the two-phase flow properties of nodes (relative permeability and capillary pressure functions, permeability distribution function) immiscible and miscible displacement experiments are performed on undisturbed soil columns. The transient responses of measured variables (pressure drop, fluid saturation averaged over five successive segments, solute concentration averaged over three cross-sections) are fitted with models accounting for the preferential flow paths at the micro- (multi-region model) and macro-scale (multi flowpath model) because of multi-scale heterogeneities [2,3]. Simulating the immiscible displacement of water by oil (drainage) in a large netork, at each time step, the fluid saturation and pressure of each node are calculated formulating mass balances at each node, accounting for capillary, viscous and gravity forces, and solving the system of coupled equations. At each iteration of the algorithm, the pressure drop is so selected that the total flow rate of the injected fluid is kept constant. The dynamic large-scale network simulator is used (1) to examine the sensitivity of the transient responses of the axial distribution of fluid saturation and total pressure drop across the network to the permeability distribution function, spatial correlations of permeability, and capillary number, and (2) to estimate the effective (up-scaled) relative permeability functions at the soil column scale. In an attempt to clarify potential effects of the permeability distribution and spatial permeability correlations on the transient responses of the pressure drop across a soil column, signal analysis with wavelets is performed [4] on experimental and simulated results. The transient variation of signal energy and frequency of pressure drop fluctuations at the wavelet domain are correlated with macroscopic properties such as the effective water and oil relative permeabilities of the porous medium, and microscopic properties such as the variation of the permeability distribution of oil-occupied nodes. Toward the solution of the inverse problem, a general procedure is suggested to identify macro-heterogeneities from the fast analysis of pressure drop signals. References 1. Tsakiroglou, C.D. and M.A. Ioannidis, "Dual porosity modeling of the pore structure and transport properties of a contaminated soil", Eur. J. Soil Sci., 59, 744-761 (2008). 2. Aggelopoulos, C.A., and C.D. Tsakiroglou, "Quantifying the Soil Heterogeneity from Solute Dispersion Experiments", Geoderma, 146, 412-424 (2008). 3. Aggelopoulos, C.A., and C.D. Tsakiroglou, "A multi-flow path approach to model immiscible displacement in undisturbed heterogeneous soil columns", J. Contam. Hydrol., in press (2009). 4. Sygouni, V., C.D. Tsakiroglou, and A.C. Payatakes, "Using wavelets to characterize the wettability of porous materials", Phys. Rev. E, 76, 056304 (2007).

Proton Diffusion through Bilayer Pores

DOE PAGES

McDaniel, Jesse G.; Yethiraj, Arun

2017-09-26

The transport of protons through channels in complex environments is important in biology and materials science. In this work, we use multistate empirical valence bond simulations to study proton transport within a well-defined bilayer pore in a lamellar L β phase lyotropic liquid crystal (LLC). The LLC is formed from the self-assembly of dicarboxylate gemini surfactants in water, and a bilayer-spanning pore of radius of approximately 3–5 Å results from the uneven partitioning of surfactants between the two leaflets of the lamella. Local proton diffusion within the pore is significantly faster than diffusion at the bilayer surface, which is duemore » to the greater hydrophobicity of the surfactant/water interface within the pore. Proton diffusion proceeds by surface transport along exposed hydrophobic pockets at the surfactant/water interface and depends on the continuity of hydronium–water hydrogen bond networks. At the bilayer surface, there is a reduced fraction of the “Zundel” intermediates that are central to the Grotthuss transport mechanism, whereas the fraction of these species within the bilayer pore is similar to that in bulk water. Our results demonstrate that the chemical nature of the confining interface, in addition to confinement length scale, is an important determiner of local proton transport in nanoconfined aqueous environments.« less

A FUNCTIONAL RELATION FOR FIELD-SCALE NONAQUEOUS PHASE LIQUID DISSOLUTION DEVELOPED USING A PORE NETWORK MODEL. (R825689C080)

EPA Science Inventory

Abstract

A pore network model with cubic chambers and rectangular tubes was used to estimate the nonaqueous phase liquid (NAPL) dissolution rate coefficient, K_dissa_i, and NAPL/water total specific interfacial area, a_i

A FUNCTIONAL RELATION FOR FIELD-SCALE NONAQUEOUS PHASE LIQUID DISSOLUTION DEVELOPED USING A PORE NETWORK MODEL. (R825689C079)

EPA Science Inventory

Abstract

A pore network model with cubic chambers and rectangular tubes was used to estimate the nonaqueous phase liquid (NAPL) dissolution rate coefficient, K_dissa_i, and NAPL/water total specific interfacial area, a_i

Transport of Cryptosporidium parvum Oocysts in Charge Heterogeneous Porous Media: Microfluidics Experiment and Numerical Simulation

NASA Astrophysics Data System (ADS)

Liu, Y.; Meng, X.; Guo, Z.; Zhang, C.; Nguyen, T. H.; Hu, D.; Ji, J.; Yang, X.

2017-12-01

Colloidal attachment on charge heterogeneous grains has significant environmental implications for transport of hazardous colloids, such as pathogens, in the aquifer, where iron, manganese, and aluminium oxide minerals are the major source of surface charge heterogeneity of the aquifer grains. A patchwise surface charge model is often used to describe the surface charge heterogeneity of the grains. In the patchwise model, the colloidal attachment efficiency is linearly correlated with the fraction of the favorable patches (θ=λ(θf - θu)+θu). However, our previous microfluidic study showed that the attachment efficiency of oocysts of Cryptosporidium parvum, a waterborne protozoan parasite, was not linear correlated with the fraction of the favorable patches (λ). In this study, we developed a pore scale model to simulate colloidal transport and attachment on charge heterogeneous grains. The flow field was simulated using the LBM method and colloidal transport and attachment were simulated using the Lagrange particle tracking method. The pore scale model was calibrated with experimental results of colloidal and oocyst transport in microfluidic devices and was then used to simulate oocyst transport in charge heterogeneous porous media under a variety of environmental relative conditions, i.e. the fraction of favorable patchwise, ionic strength, and pH. The results of the pore scale simulations were used to evaluate the effect of surface charge heterogeneity on upscaling of oocyst transport from pore to continuum scale and to develop an applicable correlation between colloidal attachment efficiency and the fraction of the favorable patches.

Finite-difference method Stokes solver (FDMSS) for 3D pore geometries: Software development, validation and case studies

NASA Astrophysics Data System (ADS)

Gerke, Kirill M.; Vasilyev, Roman V.; Khirevich, Siarhei; Collins, Daniel; Karsanina, Marina V.; Sizonenko, Timofey O.; Korost, Dmitry V.; Lamontagne, Sébastien; Mallants, Dirk

2018-05-01

Permeability is one of the fundamental properties of porous media and is required for large-scale Darcian fluid flow and mass transport models. Whilst permeability can be measured directly at a range of scales, there are increasing opportunities to evaluate permeability from pore-scale fluid flow simulations. We introduce the free software Finite-Difference Method Stokes Solver (FDMSS) that solves Stokes equation using a finite-difference method (FDM) directly on voxelized 3D pore geometries (i.e. without meshing). Based on explicit convergence studies, validation on sphere packings with analytically known permeabilities, and comparison against lattice-Boltzmann and other published FDM studies, we conclude that FDMSS provides a computationally efficient and accurate basis for single-phase pore-scale flow simulations. By implementing an efficient parallelization and code optimization scheme, permeability inferences can now be made from 3D images of up to 109 voxels using modern desktop computers. Case studies demonstrate the broad applicability of the FDMSS software for both natural and artificial porous media.

Saturation-dependent solute dispersivity in porous media: Pore-scale processes

NASA Astrophysics Data System (ADS)

Raoof, A.; Hassanizadeh, S. M.

2013-04-01

It is known that in variably saturated porous media, dispersion coefficient depends on Darcy velocity and water saturation. In one-dimensional flow, it is commonly assumed that the dispersion coefficient is a linear function of velocity. The coefficient of proportionality, called the dispersivity, is considered to depend on saturation. However, there is not much known about its dependence on saturation. In this study, we investigate, using a pore network model, how the longitudinal dispersivity varies nonlinearly with saturation. We schematize the porous medium as a network of pore bodies and pore throats with finite volumes. The pore space is modeled using the multidirectional pore-network concept, which allows for a distribution of pore coordination numbers. This topological property together with the distribution of pore sizes are used to mimic the microstructure of real porous media. The dispersivity is calculated by solving the mass balance equations for solute concentration in all network elements and averaging the concentrations over a large number of pores. We have introduced a new formulation of solute transport within pore space, where we account for different compartments of residual water within drained pores. This formulation makes it possible to capture the effect of limited mixing due to partial filling of the pores under variably saturated conditions. We found that dispersivity increases with the decrease in saturation, it reaches a maximum value, and then decreases with further decrease in saturation. To show the capability of our formulation to properly capture the effect of saturation on solute dispersion, we applied it to model the results of a reported experimental study.

Experimental and modeling study of Newtonian and non-Newtonian fluid flow in pore network micromodels.

PubMed

Perrin, Christian L; Tardy, Philippe M J; Sorbie, Ken S; Crawshaw, John C

2006-03-15

The in situ rheology of polymeric solutions has been studied experimentally in etched silicon micromodels which are idealizations of porous media. The rectangular channels in these etched networks have dimensions typical of pore sizes in sandstone rocks. Pressure drop/flow rate relations have been measured for water and non-Newtonian hydrolyzed-polyacrylamide (HPAM) solutions in both individual straight rectangular capillaries and in networks of such capillaries. Results from these experiments have been analyzed using pore-scale network modeling incorporating the non-Newtonian fluid mechanics of a Carreau fluid. Quantitative agreement is seen between the experiments and the network calculations in the Newtonian and shear-thinning flow regions demonstrating that the 'shift factor,'alpha, can be calculated a priori. Shear-thickening behavior was observed at higher flow rates in the micromodel experiments as a result of elastic effects becoming important and this remains to be incorporated in the network model.

Pore-Scale Characterization of Biogeochemical Controls on Iron and Uranium Speciation under Flow Conditions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pearce, Carolyn I.; Wilkins, Michael J.; Zhang, Changyong

2012-09-17

Etched silicon microfluidic pore network models (micromodels) with controlled chemical and redox gradients, mineralogy, and microbiology under continuous flow conditions are used for the incremental development of complex microenvironments that simulate subsurface conditions. We demonstrate the colonization of micromodel pore spaces by an anaerobic Fe(III)-reducing bacterial species (Geobacter sulfurreducens) and the enzymatic reduction of a bioavailable Fe(III) phase within this environment. Using both X-ray Microprobe and X-ray Absorption Spectroscopy, we investigate the combined effects of the precipitated Fe(III) phases and the microbial population on uranium biogeochemistry under flow conditions. Precipitated Fe(III) phases within the micromodel were most effectively reduced inmore » the presence of an electron shuttle (AQDS), and Fe(II) ions adsorbed onto the precipitated mineral surface without inducing any structural change. In the absence of Fe(III), U(VI) was effectively reduced by the microbial population to insoluble U(IV), which was precipitated in discrete regions associated with biomass. In the presence of Fe(III) phases, however, both U(IV) and U(VI) could be detected associated with biomass, suggesting re-oxidation of U(IV) by localized Fe(III) phases. These results demonstrate the importance of the spatial localization of biomass and redox active metals, and illustrate the key effects of pore-scale processes on contaminant fate and reactive transport.« less

Direct pore-scale reactive transport modelling of dynamic wettability changes induced by surface complexation

NASA Astrophysics Data System (ADS)

Maes, Julien; Geiger, Sebastian

2018-01-01

Laboratory experiments have shown that oil production from sandstone and carbonate reservoirs by waterflooding could be significantly increased by manipulating the composition of the injected water (e.g. by lowering the ionic strength). Recent studies suggest that a change of wettability induced by a change in surface charge is likely to be one of the driving mechanism of the so-called low-salinity effect. In this case, the potential increase of oil recovery during waterflooding at low ionic strength would be strongly impacted by the inter-relations between flow, transport and chemical reaction at the pore-scale. Hence, a new numerical model that includes two-phase flow, solute reactive transport and wettability alteration is implemented based on the Direct Numerical Simulation of the Navier-Stokes equations and surface complexation modelling. Our model is first used to match experimental results of oil droplet detachment from clay patches. We then study the effect of wettability change on the pore-scale displacement for simple 2D calcite micro-models and evaluate the impact of several parameters such as water composition and injected velocity. Finally, we repeat the simulation experiments on a larger and more complex pore geometry representing a carbonate rock. Our simulations highlight two different effects of low-salinity on oil production from carbonate rocks: a smaller number of oil clusters left in the pores after invasion, and a greater number of pores invaded.

Investigating Darcy-scale assumptions by means of a multiphysics algorithm

NASA Astrophysics Data System (ADS)

Tomin, Pavel; Lunati, Ivan

2016-09-01

Multiphysics (or hybrid) algorithms, which couple Darcy and pore-scale descriptions of flow through porous media in a single numerical framework, are usually employed to decrease the computational cost of full pore-scale simulations or to increase the accuracy of pure Darcy-scale simulations when a simple macroscopic description breaks down. Despite the massive increase in available computational power, the application of these techniques remains limited to core-size problems and upscaling remains crucial for practical large-scale applications. In this context, the Hybrid Multiscale Finite Volume (HMsFV) method, which constructs the macroscopic (Darcy-scale) problem directly by numerical averaging of pore-scale flow, offers not only a flexible framework to efficiently deal with multiphysics problems, but also a tool to investigate the assumptions used to derive macroscopic models and to better understand the relationship between pore-scale quantities and the corresponding macroscale variables. Indeed, by direct comparison of the multiphysics solution with a reference pore-scale simulation, we can assess the validity of the closure assumptions inherent to the multiphysics algorithm and infer the consequences for macroscopic models at the Darcy scale. We show that the definition of the scale ratio based on the geometric properties of the porous medium is well justified only for single-phase flow, whereas in case of unstable multiphase flow the nonlinear interplay between different forces creates complex fluid patterns characterized by new spatial scales, which emerge dynamically and weaken the scale-separation assumption. In general, the multiphysics solution proves very robust even when the characteristic size of the fluid-distribution patterns is comparable with the observation length, provided that all relevant physical processes affecting the fluid distribution are considered. This suggests that macroscopic constitutive relationships (e.g., the relative permeability) should account for the fact that they depend not only on the saturation but also on the actual characteristics of the fluid distribution.

A Binomial Modeling Approach for Upscaling Colloid Transport Under Unfavorable Attachment Conditions: Emergent Prediction of Nonmonotonic Retention Profiles

NASA Astrophysics Data System (ADS)

Hilpert, Markus; Johnson, William P.

2018-01-01

We used a recently developed simple mathematical network model to upscale pore-scale colloid transport information determined under unfavorable attachment conditions. Classical log-linear and nonmonotonic retention profiles, both well-reported under favorable and unfavorable attachment conditions, respectively, emerged from our upscaling. The primary attribute of the network is colloid transfer between bulk pore fluid, the near-surface fluid domain (NSFD), and attachment (treated as irreversible). The network model accounts for colloid transfer to the NSFD of downgradient grains and for reentrainment to bulk pore fluid via diffusion or via expulsion at rear flow stagnation zones (RFSZs). The model describes colloid transport by a sequence of random trials in a one-dimensional (1-D) network of Happel cells, which contain a grain and a pore. Using combinatorial analysis that capitalizes on the binomial coefficient, we derived from the pore-scale information the theoretical residence time distribution of colloids in the network. The transition from log-linear to nonmonotonic retention profiles occurs when the conditions underlying classical filtration theory are not fulfilled, i.e., when an NSFD colloid population is maintained. Then, nonmonotonic retention profiles result potentially both for attached and NSFD colloids. The concentration maxima shift downgradient depending on specific parameter choice. The concentration maxima were also shown to shift downgradient temporally (with continued elution) under conditions where attachment is negligible, explaining experimentally observed downgradient transport of retained concentration maxima of adhesion-deficient bacteria. For the case of zero reentrainment, we develop closed-form, analytical expressions for the shape, and the maximum of the colloid retention profile.

Reconstruction of three-dimensional porous media using generative adversarial neural networks

NASA Astrophysics Data System (ADS)

Mosser, Lukas; Dubrule, Olivier; Blunt, Martin J.

2017-10-01

To evaluate the variability of multiphase flow properties of porous media at the pore scale, it is necessary to acquire a number of representative samples of the void-solid structure. While modern x-ray computer tomography has made it possible to extract three-dimensional images of the pore space, assessment of the variability in the inherent material properties is often experimentally not feasible. We present a method to reconstruct the solid-void structure of porous media by applying a generative neural network that allows an implicit description of the probability distribution represented by three-dimensional image data sets. We show, by using an adversarial learning approach for neural networks, that this method of unsupervised learning is able to generate representative samples of porous media that honor their statistics. We successfully compare measures of pore morphology, such as the Euler characteristic, two-point statistics, and directional single-phase permeability of synthetic realizations with the calculated properties of a bead pack, Berea sandstone, and Ketton limestone. Results show that generative adversarial networks can be used to reconstruct high-resolution three-dimensional images of porous media at different scales that are representative of the morphology of the images used to train the neural network. The fully convolutional nature of the trained neural network allows the generation of large samples while maintaining computational efficiency. Compared to classical stochastic methods of image reconstruction, the implicit representation of the learned data distribution can be stored and reused to generate multiple realizations of the pore structure very rapidly.

A binomial modeling approach for upscaling colloid transport under unfavorable conditions: Emergent prediction of extended tailing

NASA Astrophysics Data System (ADS)

Hilpert, Markus; Rasmuson, Anna; Johnson, William P.

2017-07-01

Colloid transport in saturated porous media is significantly influenced by colloidal interactions with grain surfaces. Near-surface fluid domain colloids experience relatively low fluid drag and relatively strong colloidal forces that slow their downgradient translation relative to colloids in bulk fluid. Near-surface fluid domain colloids may reenter into the bulk fluid via diffusion (nanoparticles) or expulsion at rear flow stagnation zones, they may immobilize (attach) via primary minimum interactions, or they may move along a grain-to-grain contact to the near-surface fluid domain of an adjacent grain. We introduce a simple model that accounts for all possible permutations of mass transfer within a dual pore and grain network. The primary phenomena thereby represented in the model are mass transfer of colloids between the bulk and near-surface fluid domains and immobilization. Colloid movement is described by a Markov chain, i.e., a sequence of trials in a 1-D network of unit cells, which contain a pore and a grain. Using combinatorial analysis, which utilizes the binomial coefficient, we derive the residence time distribution, i.e., an inventory of the discrete colloid travel times through the network and of their probabilities to occur. To parameterize the network model, we performed mechanistic pore-scale simulations in a single unit cell that determined the likelihoods and timescales associated with the above colloid mass transfer processes. We found that intergrain transport of colloids in the near-surface fluid domain can cause extended tailing, which has traditionally been attributed to hydrodynamic dispersion emanating from flow tortuosity of solute trajectories.

Comparison of caprock pore networks which potentially will be impacted by carbon sequestration projects.

DOE Office of Scientific and Technical Information (OSTI.GOV)

McCray, John; Navarre-Sitchler, Alexis; Mouzakis, Katherine

Injection of CO2 into underground rock formations can reduce atmospheric CO2 emissions. Caprocks present above potential storage formations are the main structural trap inhibiting CO2 from leaking into overlying aquifers or back to the Earth's surface. Dissolution and precipitation of caprock minerals resulting from reaction with CO2 may alter the pore network where many pores are of the micrometer to nanometer scale, thus altering the structural trapping potential of the caprock. However, the distribution, geometry and volume of pores at these scales are poorly characterized. In order to evaluate the overall risk of leakage of CO2 from storage formations, amore » first critical step is understanding the distribution and shape of pores in a variety of different caprocks. As the caprock is often comprised of mudstones, we analyzed samples from several mudstone formations with small angle neutron scattering (SANS) and high-resolution transmission electron microscopy (TEM) imaging to compare the pore networks. Mudstones were chosen from current or potential sites for carbon sequestration projects including the Marine Tuscaloosa Group, the Lower Tuscaloosa Group, the upper and lower shale members of the Kirtland Formation, and the Pennsylvanian Gothic shale. Expandable clay contents ranged from 10% to approximately 40% in the Gothic shale and Kirtland Formation, respectively. During SANS, neutrons effectively scatter from interfaces between materials with differing scattering length density (i.e., minerals and pores). The intensity of scattered neutrons, I(Q), where Q is the scattering vector, gives information about the volume and arrangement of pores in the sample. The slope of the scattering data when plotted as log I(Q) vs. log Q provides information about the fractality or geometry of the pore network. On such plots slopes from -2 to -3 represent mass fractals while slopes from -3 to -4 represent surface fractals. Scattering data showed surface fractal dimensions for the Kirtland formation and one sample from the Tuscaloosa formation close to 3, indicating very rough surfaces. In contrast, scattering data for the Gothic shale formation exhibited mass fractal behavior. In one sample of the Tuscaloosa formation the data are described by a surface fractal at low Q (larger pores) and a mass fractal at high Q (smaller pores), indicating two pore populations contributing to the scattering behavior. These small angle neutron scattering results, combined with high-resolution TEM imaging, provided a means for both qualitative and quantitative analysis of the differences in pore networks between these various mudstones.« less

Methane Recovery from Hydrate-bearing Sediments

DOE Office of Scientific and Technical Information (OSTI.GOV)

J. Carlos Santamarina; Costas Tsouris

2011-04-30

Gas hydrates are crystalline compounds made of gas and water molecules. Methane hydrates are found in marine sediments and permafrost regions; extensive amounts of methane are trapped in the form of hydrates. Methane hydrate can be an energy resource, contribute to global warming, or cause seafloor instability. This study placed emphasis on gas recovery from hydrate bearing sediments and related phenomena. The unique behavior of hydrate-bearing sediments required the development of special research tools, including new numerical algorithms (tube- and pore-network models) and experimental devices (high pressure chambers and micromodels). Therefore, the research methodology combined experimental studies, particle-scale numerical simulations,more » and macro-scale analyses of coupled processes. Research conducted as part of this project started with hydrate formation in sediment pores and extended to production methods and emergent phenomena. In particular, the scope of the work addressed: (1) hydrate formation and growth in pores, the assessment of formation rate, tensile/adhesive strength and their impact on sediment-scale properties, including volume change during hydrate formation and dissociation; (2) the effect of physical properties such as gas solubility, salinity, pore size, and mixed gas conditions on hydrate formation and dissociation, and it implications such as oscillatory transient hydrate formation, dissolution within the hydrate stability field, initial hydrate lens formation, and phase boundary changes in real field situations; (3) fluid conductivity in relation to pore size distribution and spatial correlation and the emergence of phenomena such as flow focusing; (4) mixed fluid flow, with special emphasis on differences between invading gas and nucleating gas, implications on relative gas conductivity for reservoir simulations, and gas recovery efficiency; (5) identification of advantages and limitations in different gas production strategies with emphasis; (6) detailed study of CH4-CO2 exchange as a unique alternative to recover CH4 gas while sequestering CO2; (7) the relevance of fines in otherwise clean sand sediments on gas recovery and related phenomena such as fines migration and clogging, vuggy structure formation, and gas-driven fracture formation during gas production by depressurization.« less

Simulating single-phase and two-phase non-Newtonian fluid flow of a digital rock scanned at high resolution

NASA Astrophysics Data System (ADS)

Tembely, Moussa; Alsumaiti, Ali M.; Jouini, Mohamed S.; Rahimov, Khurshed; Dolatabadi, Ali

2017-11-01

Most of the digital rock physics (DRP) simulations focus on Newtonian fluids and overlook the detailed description of rock-fluid interaction. A better understanding of multiphase non-Newtonian fluid flow at pore-scale is crucial for optimizing enhanced oil recovery (EOR). The Darcy scale properties of reservoir rocks such as the capillary pressure curves and the relative permeability are controlled by the pore-scale behavior of the multiphase flow. In the present work, a volume of fluid (VOF) method coupled with an adaptive meshing technique is used to perform the pore-scale simulation on a 3D X-ray micro-tomography (CT) images of rock samples. The numerical model is based on the resolution of the Navier-Stokes equations along with a phase fraction equation incorporating the dynamics contact model. The simulations of a single phase flow for the absolute permeability showed a good agreement with the literature benchmark. Subsequently, the code is used to simulate a two-phase flow consisting of a polymer solution, displaying a shear-thinning power law viscosity. The simulations enable to access the impact of the consistency factor (K), the behavior index (n), along with the two contact angles (advancing and receding) on the relative permeability.

EFFECTS OF PORE STRUCTURE CHANGE AND MULTI-SCALE HETEROGENEITY ON CONTAMINANT TRANSPORT AND REACTION RATE UPSCALING

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lindquist, W. Brent; Jones, Keith W.; Um, Wooyong

2013-02-15

This project addressed the scaling of geochemical reactions to core and field scales, and the interrelationship between reaction rates and flow in porous media. We targeted reactive transport problems relevant to the Hanford site - specifically the reaction of highly caustic, radioactive waste solutions with subsurface sediments, and the immobilization of 90Sr and 129I through mineral incorporation and passive flow blockage, respectively. We addressed the correlation of results for pore-scale fluid-soil interaction with field-scale fluid flow, with the specific goals of (i) predicting attenuation of radionuclide concentration; (ii) estimating changes in flow rates through changes of soil permeabilities; and (iii)more » estimating effective reaction rates. In supplemental work, we also simulated reactive transport systems relevant to geologic carbon sequestration. As a whole, this research generated a better understanding of reactive transport in porous media, and resulted in more accurate methods for reaction rate upscaling and improved prediction of permeability evolution. These scientific advancements will ultimately lead to better tools for management and remediation of DOE’s legacy waste problems. We established three key issues of reactive flow upscaling, and organized this project in three corresponding thrust areas. 1) Reactive flow experiments. The combination of mineral dissolution and precipitation alters pore network structure and the subsequent flow velocities, thereby creating a complex interaction between reaction and transport. To examine this phenomenon, we conducted controlled laboratory experimentation using reactive flow-through columns. Results and Key Findings: Four reactive column experiments (S1, S3, S4, S5) have been completed in which simulated tank waste leachage (STWL) was reacted with pure quartz sand, with and without Aluminum. The STWL is a caustic solution that dissolves quartz. Because Al is a necessary element in the formation of secondary mineral precipitates (cancrinite), conducting experiments under conditions with and without Al allowed us to experimentally separate the conditions that lead to quartz dissolution from the conditions that lead to quartz dissolution plus cancrinite precipitation. Consistent with our expectations, in the experiments without Al, there was a substantial reduction in volume of the solid matrix. With Al there was a net increase in the volume of the solid matrix. The rate and extent of reaction was found to increase with temperature. These results demonstrate a successful effort to identify conditions that lead to increases and conditions that lead to decreases in solid matrix volume due to reactions of caustic tank wastes with quartz sands. In addition, we have begun to work with slightly larger, intermediate-scale columns packed with Hanford natural sediments and quartz. Similar dissolution and precipitation were observed in these colums. The measurements are being interpreted with reactive transport modeling using STOMP; preliminary observations are reported here. 2) Multi-Scale Imaging and Analysis. Mineral dissolution and precipitation rates within a porous medium will be different in different pores due to natural heterogeneity and the heterogeneity that is created from the reactions themselves. We used a combination of X-ray computed microtomography, backscattered electron and energy dispersive X-ray spectroscopy combined with computational image analysis to quantify pore structure, mineral distribution, structure changes and fluid-air and fluid-grain interfaces. Results and Key Findings: Three of the columns from the reactive flow experiments at PNNL (S1, S3, S4) were imaged using 3D X-ray computed microtomography (XCMT) at BNL and analyzed using 3DMA-rock at SUNY Stony Brook. The imaging results support the mass balance findings reported by Dr. Um’s group, regarding the substantial dissolution of quartz in column S1. An important observation is that of grain movement accompanying dissolution in the unconsolidated media. The resultant movement changes the anticipated findings for pore and throat size distributions. For column S3, with cancrinite precipitation accompanying quartz dissolution, the precitiation halts much of the grain movement and more systematic distributions are obtained. Column S4, which was sealed with caustic solution acted as a control sample to study reactive effects during periods when columns S1 and S3 were sealed between flow experiments. No significant changes are observed in S4 with time. At Princeton, the imaging and analysis work focused on the effects of mineral precipitation and advancing our understanding of the impacts of these reactions on reactive transport in subsurface sediments. These findings are described in detail below, and have been published in L.E. Crandell, C.A. Peters, W. Um, K.W. Jones, W.B. Lindquist, 2012. “Changes in the pore network structure of Hanford sediment after reaction with caustic tank wastes.” Journal of Contaminant Hydrology 131 (2012) 89–99. 3) Multi-Scale Modeling and Up-Scaling. Using an array of modeling approaches, we examined pore-scale variations in physical and mineralogical properties, flow velocities, and (for unsaturated conditions) wetting fluid/grain surface areas, and permeability evolution. Results and Key Findings: To predict the column permeability and estimate the impact of mineral precipitation, pore network models were informed using the pore and throat-size distributions from the imaging analyses. As a comparison, supplemental analyses were performed on Viking sandstone specimens from the Alberta sedimentary basin. In another part of this study we sought to understand how carbonate rocks in contact with CO2-rich brines change due to the precipitation or dissolution of fast-reacting minerals such as calcite and dolomite. Using a newly developed reactive-transport pore-network model we were able to identify the conditions that lead to significant permeability changes. These findings are presented below and are compiled in a publication that is under review: J.P. Nogues, J.P. Fitts, M.A. Celia, C.A. Peters. “Permeability evolution due to dissolution and precipitation of carbonates using reactive transport modeling in pore networks”, Submitted: Water Resources Research, 2013.« less

Upscaling of reaction rates in reactive transport using pore-scale reactive transport model

NASA Astrophysics Data System (ADS)

Yoon, H.; Dewers, T. A.; Arnold, B. W.; Major, J. R.; Eichhubl, P.; Srinivasan, S.

2013-12-01

Dissolved CO2 during geological CO2 storage may react with minerals in fractured rocks, confined aquifers, or faults, resulting in mineral precipitation and dissolution. The overall rate of reaction can be affected by coupled processes among hydrodynamics, transport, and reactions at the (sub) pore-scale. In this research pore-scale modeling of coupled fluid flow, reactive transport, and heterogeneous reaction at the mineral surface is applied to account for permeability alterations caused by precipitation-induced pore-blocking. This work is motivated by the observed CO2 seeps from a natural analog to geologic CO2 sequestration at Crystal Geyser, Utah. A key observation is the lateral migration of CO2 seep sites at a scale of ~ 100 meters over time. A pore-scale model provides fundamental mechanistic explanations of how calcite precipitation alters flow paths by pore plugging under different geochemical compositions and pore configurations. In addition, response function of reaction rates will be constructed from pore-scale simulations which account for a range of reaction regimes characterized by the Damkohler and Peclet numbers. Newly developed response functions will be used in a continuum scale model that may account for large-scale phenomena mimicking lateral migration of surface CO2 seeps. Comparison of field observations and simulations results will provide mechanistic explanations of the lateral migration and enhance our understanding of subsurface processes associated with the CO2 injection. This work is supported as part of the Center for Frontiers of Subsurface Energy Security, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Award Number DE-SC0001114. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

Prediction of relative and absolute permeabilities for gas and water from soil water retention curves using a pore-scale network model

NASA Astrophysics Data System (ADS)

Fischer, Ulrich; Celia, Michael A.

1999-04-01

Functional relationships for unsaturated flow in soils, including those between capillary pressure, saturation, and relative permeabilities, are often described using analytical models based on the bundle-of-tubes concept. These models are often limited by, for example, inherent difficulties in prediction of absolute permeabilities, and in incorporation of a discontinuous nonwetting phase. To overcome these difficulties, an alternative approach may be formulated using pore-scale network models. In this approach, the pore space of the network model is adjusted to match retention data, and absolute and relative permeabilities are then calculated. A new approach that allows more general assignments of pore sizes within the network model provides for greater flexibility to match measured data. This additional flexibility is especially important for simultaneous modeling of main imbibition and drainage branches. Through comparisons between the network model results, analytical model results, and measured data for a variety of both undisturbed and repacked soils, the network model is seen to match capillary pressure-saturation data nearly as well as the analytical model, to predict water phase relative permeabilities equally well, and to predict gas phase relative permeabilities significantly better than the analytical model. The network model also provides very good estimates for intrinsic permeability and thus for absolute permeabilities. Both the network model and the analytical model lost accuracy in predicting relative water permeabilities for soils characterized by a van Genuchten exponent n≲3. Overall, the computational results indicate that reliable predictions of both relative and absolute permeabilities are obtained with the network model when the model matches the capillary pressure-saturation data well. The results also indicate that measured imbibition data are crucial to good predictions of the complete hysteresis loop.

Topological characteristics underpin intermittency and anomalous transport behavior in soil-like porous media

NASA Astrophysics Data System (ADS)

Holzner, M.; Morales, V.; Willmann, M.; Jerjen, I.; Kaufmann, R.; Dentz, M.

2016-12-01

Continuum models of porous media are based on the validity of the Darcy equation for fluid and Fick's law for scalar fluxes on a representative elementary volume. Fluctuations of pore-scale flow and scalar transport are averaged out and represented in terms of effective parameters such as hydrodynamic dispersion. However, the intermittent behavior of pore-scale flow impacts on the nature of particle and scalar transport, and it determines the way dissolved substances mix and react. The understanding of the origin of these processes is of both fundamental and practical importance in applications ranging from reactive transport in groundwater flow to diffusion in fuel cells or biological systems. A central issue in porous medium flow is therefore to relate intermittent behavior of Lagrangian velocity at pore scale imposed by the complex pore network geometry to transport properties at larger scales. Lagrangian measurements in porous systems are nonetheless scarce and most experimental techniques do not provide access to all three velocity components. In this contribution we report 3D measurements of Lagrangian velocity in soil-like porous media. We complement these measurements with detailed X-ray scans of the pore network. We find sharp velocity transitions close to pore throats, and low flow variability in the pore bodies, which gives rise to stretched exponential Lagrangian velocity and acceleration distributions characterized by a sharp peak at low velocity and a superlinear evolution of particle dispersion. We demonstrate that porosity and pore size distribution alone cannot explain the observed features of the flow. Rather, anomalous transport is better interpreted in terms of how pores of various geometries are interconnected. We reproduce the main observations using a continuous-time random walk (CTRW) model revealing the main features that control the system and showing the potential of this simple model to capture transport in complex geometries.

Scale-Dependent Rates of Uranyl Surface Complexation Reaction in Sediments

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Chongxuan; Shang, Jianying; Kerisit, Sebastien N.

Scale-dependency of uranyl[U(VI)] surface complexation rates was investigated in stirred flow-cell and column systems using a U(VI)-contaminated sediment from the US Department of Energy, Hanford site, WA. The experimental results were used to estimate the apparent rate of U(VI) surface complexation at the grain-scale and in porous media. Numerical simulations using molecular, pore-scale, and continuum models were performed to provide insights into and to estimate the rate constants of U(VI) surface complexation at the different scales. The results showed that the grain-scale rate constant of U(VI) surface complexation was over 3 to 10 orders of magnitude smaller, dependent on themore » temporal scale, than the rate constant calculated using the molecular simulations. The grain-scale rate was faster initially and slower with time, showing the temporal scale-dependency. The largest rate constant at the grain-scale decreased additional 2 orders of magnitude when the rate was scaled to the porous media in the column. The scaling effect from the grain-scale to the porous media became less important for the slower sorption sites. Pore-scale simulations revealed the importance of coupled mass transport and reactions in both intragranular and inter-granular domains, which caused both spatial and temporal dependence of U(VI) surface complexation rates in the sediment. Pore-scale simulations also revealed a new rate-limiting mechanism in the intragranular porous domains that the rate of coupled diffusion and surface complexation reaction was slower than either process alone. The results provided important implications for developing models to scale geochemical/biogeochemical reactions.« less

Bio-inspired Murray materials for mass transfer and activity

PubMed Central

Zheng, Xianfeng; Shen, Guofang; Wang, Chao; Li, Yu; Dunphy, Darren; Hasan, Tawfique; Brinker, C. Jeffrey; Su, Bao-Lian

2017-01-01

Both plants and animals possess analogous tissues containing hierarchical networks of pores, with pore size ratios that have evolved to maximize mass transport and rates of reactions. The underlying physical principles of this optimized hierarchical design are embodied in Murray's law. However, we are yet to realize the benefit of mimicking nature's Murray networks in synthetic materials due to the challenges in fabricating vascularized structures. Here we emulate optimum natural systems following Murray's law using a bottom-up approach. Such bio-inspired materials, whose pore sizes decrease across multiple scales and finally terminate in size-invariant units like plant stems, leaf veins and vascular and respiratory systems provide hierarchical branching and precise diameter ratios for connecting multi-scale pores from macro to micro levels. Our Murray material mimics enable highly enhanced mass exchange and transfer in liquid–solid, gas–solid and electrochemical reactions and exhibit enhanced performance in photocatalysis, gas sensing and as Li-ion battery electrodes. PMID:28382972

One Hundred Ways to be Non-Fickian - A Rigorous Multi-Variate Statistical Analysis of Pore-Scale Transport

NASA Astrophysics Data System (ADS)

Most, Sebastian; Nowak, Wolfgang; Bijeljic, Branko

2015-04-01

Fickian transport in groundwater flow is the exception rather than the rule. Transport in porous media is frequently simulated via particle methods (i.e. particle tracking random walk (PTRW) or continuous time random walk (CTRW)). These methods formulate transport as a stochastic process of particle position increments. At the pore scale, geometry and micro-heterogeneities prohibit the commonly made assumption of independent and normally distributed increments to represent dispersion. Many recent particle methods seek to loosen this assumption. Hence, it is important to get a better understanding of the processes at pore scale. For our analysis we track the positions of 10.000 particles migrating through the pore space over time. The data we use come from micro CT scans of a homogeneous sandstone and encompass about 10 grain sizes. Based on those images we discretize the pore structure and simulate flow at the pore scale based on the Navier-Stokes equation. This flow field realistically describes flow inside the pore space and we do not need to add artificial dispersion during the transport simulation. Next, we use particle tracking random walk and simulate pore-scale transport. Finally, we use the obtained particle trajectories to do a multivariate statistical analysis of the particle motion at the pore scale. Our analysis is based on copulas. Every multivariate joint distribution is a combination of its univariate marginal distributions. The copula represents the dependence structure of those univariate marginals and is therefore useful to observe correlation and non-Gaussian interactions (i.e. non-Fickian transport). The first goal of this analysis is to better understand the validity regions of commonly made assumptions. We are investigating three different transport distances: 1) The distance where the statistical dependence between particle increments can be modelled as an order-one Markov process. This would be the Markovian distance for the process, where the validity of yet-unexplored non-Gaussian-but-Markovian random walks start. 2) The distance where bivariate statistical dependence simplifies to a multi-Gaussian dependence based on simple linear correlation (validity of correlated PTRW/CTRW). 3) The distance of complete statistical independence (validity of classical PTRW/CTRW). The second objective is to reveal characteristic dependencies influencing transport the most. Those dependencies can be very complex. Copulas are highly capable of representing linear dependence as well as non-linear dependence. With that tool we are able to detect persistent characteristics dominating transport even across different scales. The results derived from our experimental data set suggest that there are many more non-Fickian aspects of pore-scale transport than the univariate statistics of longitudinal displacements. Non-Fickianity can also be found in transverse displacements, and in the relations between increments at different time steps. Also, the found dependence is non-linear (i.e. beyond simple correlation) and persists over long distances. Thus, our results strongly support the further refinement of techniques like correlated PTRW or correlated CTRW towards non-linear statistical relations.

Effective pore-scale dispersion upscaling with a correlated continuous time random walk approach

NASA Astrophysics Data System (ADS)

Le Borgne, T.; Bolster, D.; Dentz, M.; de Anna, P.; Tartakovsky, A.

2011-12-01

We investigate the upscaling of dispersion from a pore-scale analysis of Lagrangian velocities. A key challenge in the upscaling procedure is to relate the temporal evolution of spreading to the pore-scale velocity field properties. We test the hypothesis that one can represent Lagrangian velocities at the pore scale as a Markov process in space. The resulting effective transport model is a continuous time random walk (CTRW) characterized by a correlated random time increment, here denoted as correlated CTRW. We consider a simplified sinusoidal wavy channel model as well as a more complex heterogeneous pore space. For both systems, the predictions of the correlated CTRW model, with parameters defined from the velocity field properties (both distribution and correlation), are found to be in good agreement with results from direct pore-scale simulations over preasymptotic and asymptotic times. In this framework, the nontrivial dependence of dispersion on the pore boundary fluctuations is shown to be related to the competition between distribution and correlation effects. In particular, explicit inclusion of spatial velocity correlation in the effective CTRW model is found to be important to represent incomplete mixing in the pore throats.

Micro-CT Pore Scale Study Of Flow In Porous Media: Effect Of Voxel Resolution

NASA Astrophysics Data System (ADS)

Shah, S.; Gray, F.; Crawshaw, J.; Boek, E.

2014-12-01

In the last few years, pore scale studies have become the key to understanding the complex fluid flow processes in the fields of groundwater remediation, hydrocarbon recovery and environmental issues related to carbon storage and capture. A pore scale study is often comprised of two key procedures: 3D pore scale imaging and numerical modelling techniques. The essence of a pore scale study is to test the physics implemented in a model of complicated fluid flow processes at one scale (microscopic) and then apply the model to solve the problems associated with water resources and oil recovery at other scales (macroscopic and field). However, the process of up-scaling from the pore scale to the macroscopic scale has encountered many challenges due to both pore scale imaging and modelling techniques. Due to the technical limitations in the imaging method, there is always a compromise between the spatial (voxel) resolution and the physical volume of the sample (field of view, FOV) to be scanned by the imaging methods, specifically X-ray micro-CT (XMT) in our case In this study, a careful analysis was done to understand the effect of voxel size, using XMT to image the 3D pore space of a variety of porous media from sandstones to carbonates scanned at different voxel resolution (4.5 μm, 6.2 μm, 8.3 μm and 10.2 μm) but keeping the scanned FOV constant for all the samples. We systematically segment the micro-CT images into three phases, the macro-pore phase, an intermediate phase (unresolved micro-pores + grains) and the grain phase and then study the effect of voxel size on the structure of the macro-pore and the intermediate phases and the fluid flow properties using lattice-Boltzmann (LB) and pore network (PN) modelling methods. We have also applied a numerical coarsening algorithm (up-scale method) to reduce the computational power and time required to accurately predict the flow properties using the LB and PN method.

Capillary controls on brine percolation in rock salt

NASA Astrophysics Data System (ADS)

Hesse, M. A.; Prodanovic, M.; Ghanbarzadeh, S.

2016-12-01

The ability the microstructure in rock salt to evolve to minimize the surface energy of the pore-space exerts an important control on brine percolation. The behavior is especially interesting under conditions when brine is wetting the grain boundaries and the pore network percolates at very low porosities, below the transport threshold in typical porous media. We present pore-scale simulations of texturally equilibrated pore spaces in real polycrystalline materials. This allows us to probe the basic physical properties of these materials, such as percolation and trapping thresholds as well as permeability-porosity relationships. Laboratory experiments in NaCl-H2O system are consistent with the computed percolation thresholds. Field data from hydrocarbon exploration wells in rock salt show that fluid commonly invades the lower section of the salt domes. This is consistent with laboratory measurements that show that brine begins to wet the salt grain boundaries with increasing pressure and temperature and theoretical arguments suggesting this would lead to fluid invasion. In several salt domes, however, fluid have percolated to shallower depths, apparently overcoming a substantial percolation threshold. This is likely due to the shear deformation in salt domes, which is not accounted for in theory and experiments.

Multiscale modeling of shock wave localization in porous energetic material

NASA Astrophysics Data System (ADS)

Wood, M. A.; Kittell, D. E.; Yarrington, C. D.; Thompson, A. P.

2018-01-01

Shock wave interactions with defects, such as pores, are known to play a key role in the chemical initiation of energetic materials. The shock response of hexanitrostilbene is studied through a combination of large-scale reactive molecular dynamics and mesoscale hydrodynamic simulations. In order to extend our simulation capability at the mesoscale to include weak shock conditions (<6 GPa), atomistic simulations of pore collapse are used to define a strain-rate-dependent strength model. Comparing these simulation methods allows us to impose physically reasonable constraints on the mesoscale model parameters. In doing so, we have been able to study shock waves interacting with pores as a function of this viscoplastic material response. We find that the pore collapse behavior of weak shocks is characteristically different than that of strong shocks.

Multi-scale characterization of pore evolution in a combustion metamorphic complex, Hatrurim basin, Israel: Combining (ultra) small-angle neutron scattering and image analysis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Hsiu-Wen; Anovitz, Lawrence; Burg, Avihu

Backscattered scanning electron micrograph and ultra small- and small-angle neutron scattering data have been combined to provide statistically meaningful data on the pore/grain structure and pore evolution of combustion metamorphic complexes from the Hatrurim basin, Israel. Three processes, anti-sintering roughening, alteration of protolith (dehydration, decarbonation, and oxidation) and crystallization of high-temperature minerals, occurred simultaneously, leading to significant changes in observed pore/grain structures. Pore structures in the protoliths, and in lowand high-grade metamorphic rocks show surface (Ds) and mass (Dm) pore fractal geometries with gradual increases in both Ds and Dm values as a function of metamorphic grade. This suggests thatmore » increases in pore volume and formation of less branching pore networks are accompanied by a roughening of pore/grain interfaces. Additionally, pore evolution during combustion metamorphism is also characterized by reduced contributions from small-scale pores to the cumulative porosity in the high-grade rocks. At high temperatures, small-scale pores may be preferentially closed by the formation of high-temperature minerals, producing a rougher morphology with increasing temperature. Alternatively, large-scale pores may develop at the expense of small-scale pores. These observations (pore fractal geometry and cumulative porosity) indicate that the evolution of pore/grain structures is correlated with the growth of high-temperature phases and is a consequence of the energy balance between pore/grain surface energy and energy arising from heterogeneous phase contacts. The apparent pore volume density further suggests that the localized time/temperature development of the high-grade Hatrurim rocks is not simply an extension of that of the low-grade rocks. The former likely represents the "hot spots (burning foci)" in the overall metamorphic terrain while the latter may represent contact aureoles.« less

Pore-scale supercritical CO 2 dissolution and mass transfer under drainage conditions

DOE PAGES

Chang, Chun; Zhou, Quanlin; Oostrom, Mart; ...

2016-12-05

Recently, both core- and pore-scale imbibition experiments have shown non-equilibrium dissolution of supercritical CO 2 (scCO 2) and a prolonged depletion of residual scCO 2. In this paper, pore-scale scCO 2 dissolution and mass transfer under drainage conditions were investigated using a two-dimensional heterogeneous micromodel and a novel fluorescent water dye with a sensitive pH range between 3.7 and 6.5. Drainage experiments were conducted at 9 MPa and 40 °C by injecting scCO 2 into the sandstone-analogue pore network initially saturated by water without dissolved CO 2 (dsCO 2). During the experiments, time-lapse images of dye intensity, reflecting water pH,more » were obtained. These images show non-uniform pH in individual pores and pore clusters, with average pH levels gradually decreasing with time. Further analysis on selected pores and pore clusters shows that (1) rate-limited mass transfer prevails with slowly decreasing pH over time when the scCO 2-water interface area is low with respect to the volume of water-filled pores and pore clusters, (2) fast scCO 2 dissolution and phase equilibrium occurs when scCO 2 bubbles invade into water-filled pores, significantly enhancing the area-to-volume ratio, and (3) a transition from rate-limited to diffusion-limited mass transfer occurs in a single pore when a medium area-to-volume ratio is prevalent. The analysis also shows that two fundamental processes – scCO 2 dissolution at phase interfaces and diffusion of dsCO 2 at the pore scale (10–100 µm) observed after scCO 2 bubble invasion into water-filled pores without pore throat constraints – are relatively fast. The overall slow dissolution of scCO 2 in the millimeter-scale micromodel can be attributed to the small area-to-volume ratios that represent pore-throat configurations and characteristics of phase interfaces. Finally, this finding is applicable for the behavior of dissolution at pore, core, and field scales when water-filled pores and pore clusters of varying size are surrounded by scCO 2 at narrow pore throats.« less

Pore-scale supercritical CO 2 dissolution and mass transfer under drainage conditions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chang, Chun; Zhou, Quanlin; Oostrom, Mart

Recently, both core- and pore-scale imbibition experiments have shown non-equilibrium dissolution of supercritical CO 2 (scCO 2) and a prolonged depletion of residual scCO 2. In this paper, pore-scale scCO 2 dissolution and mass transfer under drainage conditions were investigated using a two-dimensional heterogeneous micromodel and a novel fluorescent water dye with a sensitive pH range between 3.7 and 6.5. Drainage experiments were conducted at 9 MPa and 40 °C by injecting scCO 2 into the sandstone-analogue pore network initially saturated by water without dissolved CO 2 (dsCO 2). During the experiments, time-lapse images of dye intensity, reflecting water pH,more » were obtained. These images show non-uniform pH in individual pores and pore clusters, with average pH levels gradually decreasing with time. Further analysis on selected pores and pore clusters shows that (1) rate-limited mass transfer prevails with slowly decreasing pH over time when the scCO 2-water interface area is low with respect to the volume of water-filled pores and pore clusters, (2) fast scCO 2 dissolution and phase equilibrium occurs when scCO 2 bubbles invade into water-filled pores, significantly enhancing the area-to-volume ratio, and (3) a transition from rate-limited to diffusion-limited mass transfer occurs in a single pore when a medium area-to-volume ratio is prevalent. The analysis also shows that two fundamental processes – scCO 2 dissolution at phase interfaces and diffusion of dsCO 2 at the pore scale (10–100 µm) observed after scCO 2 bubble invasion into water-filled pores without pore throat constraints – are relatively fast. The overall slow dissolution of scCO 2 in the millimeter-scale micromodel can be attributed to the small area-to-volume ratios that represent pore-throat configurations and characteristics of phase interfaces. Finally, this finding is applicable for the behavior of dissolution at pore, core, and field scales when water-filled pores and pore clusters of varying size are surrounded by scCO 2 at narrow pore throats.« less

Pore-scale supercritical CO 2 dissolution and mass transfer under drainage conditions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chang, Chun; Zhou, Quanlin; Oostrom, Mart

Abstract: Recently, both core- and pore-scale imbibition experiments have shown non-equilibrium dissolution of supercritical CO 2 (scCO 2) and a prolonged depletion of residual scCO 2. In this study, pore-scale scCO 2 dissolution and mass transfer under drainage conditions were investigated using a two-dimensional heterogeneous micromodel and a novel fluorescent water dye with a sensitive pH range between 3.7 and 6.5. Drainage experiments were conducted at 9 MPa and 40 °C by injecting scCO 2 into the sandstone-analogue pore network initially saturated by water without dissolved CO 2 (dsCO 2). During the experiments, time-lapse images of dye intensity, reflecting watermore » pH, were obtained. These images show non-uniform pH in individual pores and pore clusters, with average pH levels gradually decreasing with time. Further analysis on selected pores and pore clusters shows that (1) rate-limited mass transfer prevails with slowly decreasing pH over time when the scCO 2-water interface area is low with respect to the volume of water-filled pores and pore clusters, (2) fast scCO 2 dissolution and phase equilibrium occurs when scCO 2 bubbles invade into water-filled pores, significantly enhancing the area-to-volume ratio, and (3) a transition from rate-limited to diffusion-limited mass transfer occurs in a single pore when a medium area-to-volume ratio is prevalent. The analysis also shows that two fundamental processes – scCO 2 dissolution at phase interfaces and diffusion of dsCO 2 at the pore scale (10-100 µm) observed after scCO 2 bubble invasion into water-filled pores without pore throat constraints – are relatively fast. The overall slow dissolution of scCO 2 in the millimeter-scale micromodel can be attributed to the small area-to-volume ratios that represent pore-throat configurations and characteristics of phase interfaces. This finding is applicable for the behavior of dissolution at pore, core, and field scales when water-filled pores and pore clusters of varying size are surrounded by scCO 2 at narrow pore throats.« less

Formation factor in Bentheimer and Fontainebleau sandstones: Theory compared with pore-scale numerical simulations

NASA Astrophysics Data System (ADS)

Ghanbarian, Behzad; Berg, Carl F.

2017-09-01

Accurate quantification of formation resistivity factor F (also called formation factor) provides useful insight into connectivity and pore space topology in fully saturated porous media. In particular the formation factor has been extensively used to estimate permeability in reservoir rocks. One of the widely applied models to estimate F is Archie's law (F = ϕ- m in which ϕ is total porosity and m is cementation exponent) that is known to be valid in rocks with negligible clay content, such as clean sandstones. In this study we compare formation factors determined by percolation and effective-medium theories as well as Archie's law with numerical simulations of electrical resistivity on digital rock models. These digital models represent Bentheimer and Fontainebleau sandstones and are derived either by reconstruction or directly from micro-tomographic images. Results show that the universal quadratic power law from percolation theory accurately estimates the calculated formation factor values in network models over the entire range of porosity. However, it crosses over to the linear scaling from the effective-medium approximation at the porosity of 0.75 in grid models. We also show that the effect of critical porosity, disregarded in Archie's law, is nontrivial, and the Archie model inaccurately estimates the formation factor in low-porosity homogeneous sandstones.

Impact of spatially correlated pore-scale heterogeneity on drying porous media

NASA Astrophysics Data System (ADS)

Borgman, Oshri; Fantinel, Paolo; Lühder, Wieland; Goehring, Lucas; Holtzman, Ran

2017-07-01

We study the effect of spatially-correlated heterogeneity on isothermal drying of porous media. We combine a minimal pore-scale model with microfluidic experiments with the same pore geometry. Our simulated drying behavior compares favorably with experiments, considering the large sensitivity of the emergent behavior to the uncertainty associated with even small manufacturing errors. We show that increasing the correlation length in particle sizes promotes preferential drying of clusters of large pores, prolonging liquid connectivity and surface wetness and thus higher drying rates for longer periods. Our findings improve our quantitative understanding of how pore-scale heterogeneity impacts drying, which plays a role in a wide range of processes ranging from fuel cells to curing of paints and cements to global budgets of energy, water and solutes in soils.

Quantitative analysis of nano-pore geomaterials and representative sampling for digital rock physics

NASA Astrophysics Data System (ADS)

Yoon, H.; Dewers, T. A.

2014-12-01

Geomaterials containing nano-pores (e.g., shales and carbonate rocks) have become increasingly important for emerging problems such as unconventional gas and oil resources, enhanced oil recovery, and geologic storage of CO2. Accurate prediction of coupled geophysical and chemical processes at the pore scale requires realistic representation of pore structure and topology. This is especially true for chalk materials, where pore networks are small and complex, and require characterization at sub-micron scale. In this work, we apply laser scanning confocal microscopy to characterize pore structures and microlithofacies at micron- and greater scales and dual focused ion beam-scanning electron microscopy (FIB-SEM) for 3D imaging of nanometer-to-micron scale microcracks and pore distributions. With imaging techniques advanced for nano-pore characterization, a problem of scale with FIB-SEM images is how to take nanometer scale information and apply it to the thin-section or larger scale. In this work, several texture characterization techniques including graph-based spectral segmentation, support vector machine, and principal component analysis are applied for segmentation clusters represented by 1-2 FIB-SEM samples per each cluster. Geometric and topological properties are analyzed and lattice-Boltzmann method (LBM) is used to obtain permeability at several different scales. Upscaling of permeability to the Darcy scale (e.g., the thin-section scale) with image dataset will be discussed with emphasis on understanding microfracture-matrix interaction, representative volume for FIB-SEM sampling, and multiphase flow and reactive transport. Funding from the DOE Basic Energy Sciences Geosciences Program is gratefully acknowledged. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

Influence of capillary end effects on steady-state relative permeability estimates from direct pore-scale simulations

NASA Astrophysics Data System (ADS)

Guédon, Gaël Raymond; Hyman, Jeffrey De'Haven; Inzoli, Fabio; Riva, Monica; Guadagnini, Alberto

2017-12-01

We investigate and characterize the influence of capillary end effects on steady-state relative permeabilities obtained in pore-scale numerical simulations of two-phase flows. Our study is motivated by the observation that capillary end effects documented in two-phase laboratory-scale experiments can significantly influence permeability estimates. While numerical simulations of two-phase flows in reconstructed pore-spaces are increasingly employed to characterize relative permeabilities, a phenomenon which is akin to capillary end effects can also arise in such analyses due to the constraints applied at the boundaries of the computational domain. We profile the relative strength of these capillary end effects on the calculation of steady-state relative permeabilities obtained within randomly generated porous micro-structures using a finite volume-based two-phase flow solver. We suggest a procedure to estimate the extent of the regions influenced by these capillary end effects, which in turn allows for the alleviation of bias in the estimation of relative permeabilities.

Pore diameter effects on phase behavior of a gas condensate in graphitic one-and two-dimensional nanopores.

PubMed

Welch, William R W; Piri, Mohammad

2016-01-01

Molecular dynamics (MD) simulations were performed on a hydrocarbon mixture representing a typical gas condensate composed mostly of methane and other small molecules with small fractions of heavier hydrocarbons, representative of mixtures found in tight shale reservoirs. The fluid was examined both in bulk and confined to graphitic nano-scale slits and pores. Numerous widths and diameters of slits and pores respectively were examined under variable pressures at 300 K in order to find conditions in which the fluid at the center of the apertures would not be affected by capillary condensation due to the oil-wet walls. For the bulk fluid, retrograde phase behavior was verified by liquid volumes obtained from Voronoi tessellations. In cases of both one and two-dimensional confinement, for the smallest apertures, heavy molecules aggregated inside the pore space and compression of the gas outside the solid structure lead to decreases in density of the confined fluid. Normal density/pressure relationships were observed for slits having gaps of above 3 nm and pores having diameters above 6 nm. At 70 bar, the minimum gap width at which the fluid could pass through the center of slits without condensation effects was predicted to be 6 nm and the corresponding diameter in pores was predicted to be 8 nm. The models suggest that in nanoscale networks involving pores smaller than these limiting dimensions, capillary condensation should significantly impede transmission of natural gases with similar composition.

Simulation of solute transport through heterogeneous networks: analysis using the method of moments and the statistics of local transport characteristics.

PubMed

Li, Min; Qi, Tao; Bernabé, Yves; Zhao, Jinzhou; Wang, Ying; Wang, Dong; Wang, Zheming

2018-02-28

We used a time domain random walk approach to simulate passive solute transport in networks. In individual pores, solute transport was modeled as a combination of Poiseuille flow and Taylor dispersion. The solute plume data were interpreted via the method of moments. Analysis of the first and second moments showed that the longitudinal dispersivity increased with increasing coefficient of variation of the pore radii CV and decreasing pore coordination number Z. The third moment was negative and its magnitude grew linearly with time, meaning that the simulated dispersion was intrinsically non-Fickian. The statistics of the Eulerian mean fluid velocities [Formula: see text], the Taylor dispersion coefficients [Formula: see text] and the transit times [Formula: see text] were very complex and strongly affected by CV and Z. In particular, the probability of occurrence of negative velocities grew with increasing CV and decreasing Z. Hence, backward and forward transit times had to be distinguished. The high-τ branch of the transit-times probability curves had a power law form associated to non-Fickian behavior. However, the exponent was insensitive to pore connectivity, although variations of Z affected the third moment growth. Thus, we conclude that both the low- and high-τ branches played a role in generating the observed non-Fickian behavior.

Multiscale pore structure and its effect on gas transport in organic-rich shale

NASA Astrophysics Data System (ADS)

Wu, Tianhao; Li, Xiang; Zhao, Junliang; Zhang, Dongxiao

2017-07-01

A systematic investigation of multiscale pore structure in organic-rich shale by means of the combination of various imaging techniques is presented, including the state-of-the-art Helium-Ion-Microscope (HIM). The study achieves insight into the major features at each scale and suggests the affordable techniques for specific objectives from the aspects of resolution, dimension, and cost. The pores, which appear to be isolated, are connected by smaller pores resolved by higher-resolution imaging. This observation provides valuable information, from the microscopic perspective of pore structure, for understanding how gas accumulates and transports from where it is generated. A comprehensive workflow is proposed based on the characteristics acquired from the multiscale pore structure analysis to simulate the gas transport process. The simulations are completed with three levels: the microscopic mechanisms should be taken into consideration at level I; the spatial distribution features of organic matter, inorganic matter, and macropores constitute the major issue at level II; and the microfracture orientation and topological structure are dominant factors at level III. The results of apparent permeability from simulations agree well with the values acquired from experiments. By means of the workflow, the impact of various gas transport mechanisms at different scales can be investigated more individually and precisely than conventional experiments.

Using synchrotron-based X-ray micro-computed tomography and high-performance pore-scale simulation to evaluate hydraulic properties in biochar-amended soils

NASA Astrophysics Data System (ADS)

Zhou, H.; Yu, X.; Chen, C.; Zeng, L.; Lu, S.; Wu, L.

2016-12-01

In this research, we combined synchrotron-based X-ray micro-computed tomography (SR-mCT), with three-dimensional lattice Bolzmann (LB) method, to quantify how the change in pore space architecture affected macroscopic hydraulic of two clayey soils amended with biochar. SR-mCT was used to characterize pore structures of the soils before and after biochar addition. The high-resolution soil pore structures were then directly used as internal boundary conditions for three-dimensional water flow simulations with the LB method, which was accelerated by graphics processing unit (GPU) parallel computing. It was shown that, due to the changes in soil pore geometry, the application of biochar increased the soil permeability by at least 1 order of magnitude, and decreased the tortuosity by 20-30%. This work was the first physics based modeling study on the effect of biochar amendment on soil hydraulic properties. The developed theories and techniques have promising potential in understanding the mechanisms of water and nutrient transport in soil at the pore scale.

Importance of filter’s microstructure in dynamic filtration modeling of gasoline particulate filters (GPFs): Inhomogeneous porosity and pore size distribution

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gong, Jian; Stewart, Mark L.; Zelenyuk, Alla

The state-of-the-art multiscale modeling of GPFs including channel scale, wall scale, and pore scale is described. The microstructures of two GPFs were experimentally characterized. The pore size distributions of the GPFs were determined by mercury porosimetry. The porosity was measured by X-ray computed tomography (CT) and found to be inhomogeneous across the substrate wall. The significance of pore size distribution with respect to filtration performance was analyzed. The predictions of filtration efficiency were improved by including the pore size distribution in the filtration model. A dynamic heterogeneous multiscale filtration (HMF) model was utilized to simulate particulate filtration on a singlemore » channel particulate filter with realistic particulate emissions from a spark-ignition direct-injection (SIDI) gasoline engine. The dynamic evolution of filter’s microstructure and macroscopic filtration characteristics including mass- and number-based filtration efficiencies and pressure drop were predicted and discussed. The microstructure of the GPF substrate including inhomogeneous porosity and pore size distribution is found to significantly influence local particulate deposition inside the substrate and macroscopic filtration performance and is recommended to be resolved in the filtration model to simulate and evaluate the filtration performance of GPFs.« less

Importance of filter’s microstructure in dynamic filtration modeling of gasoline particulate filters (GPFs): Inhomogeneous porosity and pore size distribution

DOE PAGES

Gong, Jian; Stewart, Mark L.; Zelenyuk, Alla; ...

2018-01-03

The state-of-the-art multiscale modeling of gasoline particulate filter (GPF) including channel scale, wall scale, and pore scale is described. The microstructures of two GPFs were experimentally characterized. The pore size distributions of the GPFs were determined by mercury porosimetry. The porosity was measured by X-ray computed tomography (CT) and found to be inhomogeneous across the substrate wall. The significance of pore size distribution with respect to filtration performance was analyzed. The predictions of filtration efficiency were improved by including the pore size distribution in the filtration model. A dynamic heterogeneous multiscale filtration (HMF) model was utilized to simulate particulate filtrationmore » on a single channel particulate filter with realistic particulate emissions from a spark-ignition direct-injection (SIDI) gasoline engine. The dynamic evolution of filter’s microstructure and macroscopic filtration characteristics including mass- and number-based filtration efficiencies and pressure drop were predicted and discussed. In conclusion, the microstructure of the GPF substrate including inhomogeneous porosity and pore size distribution is found to significantly influence local particulate deposition inside the substrate and macroscopic filtration performance and is recommended to be resolved in the filtration model to simulate and evaluate the filtration performance of GPFs.« less

Importance of filter’s microstructure in dynamic filtration modeling of gasoline particulate filters (GPFs): Inhomogeneous porosity and pore size distribution

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gong, Jian; Stewart, Mark L.; Zelenyuk, Alla

The state-of-the-art multiscale modeling of gasoline particulate filter (GPF) including channel scale, wall scale, and pore scale is described. The microstructures of two GPFs were experimentally characterized. The pore size distributions of the GPFs were determined by mercury porosimetry. The porosity was measured by X-ray computed tomography (CT) and found to be inhomogeneous across the substrate wall. The significance of pore size distribution with respect to filtration performance was analyzed. The predictions of filtration efficiency were improved by including the pore size distribution in the filtration model. A dynamic heterogeneous multiscale filtration (HMF) model was utilized to simulate particulate filtrationmore » on a single channel particulate filter with realistic particulate emissions from a spark-ignition direct-injection (SIDI) gasoline engine. The dynamic evolution of filter’s microstructure and macroscopic filtration characteristics including mass- and number-based filtration efficiencies and pressure drop were predicted and discussed. In conclusion, the microstructure of the GPF substrate including inhomogeneous porosity and pore size distribution is found to significantly influence local particulate deposition inside the substrate and macroscopic filtration performance and is recommended to be resolved in the filtration model to simulate and evaluate the filtration performance of GPFs.« less

Linking pore-scale and basin-scale effects on diffusive methane transport in hydrate bearing environments through multi-scale reservoir simulations

NASA Astrophysics Data System (ADS)

Nole, M.; Daigle, H.; Cook, A.; Malinverno, A.; Hillman, J. I. T.

2016-12-01

We explore the gas hydrate-generating capacity of diffusive methane transport induced by solubility gradients due to pore size contrasts in lithologically heterogeneous marine sediments. Through the use of 1D, 2D, and 3D reactive transport simulations, we investigate scale-dependent processes in diffusion-dominated gas hydrate systems. These simulations all track a sand body, or series of sands, surrounded by clays as they are buried through the gas hydrate stability zone. Methane is sourced by microbial methanogenesis in the clays surrounding the sand layers. In 1D, simulations performed in a Lagrangian reference frame demonstrate that gas hydrate in thin sands (3.6 m thick) can occur in high saturations (upward of 70%) at the edges of sand bodies within the upper 400 meters below the seafloor. Diffusion of methane toward the center of the sand layer depends on the concentration gradient within the sand: broader sand pore size distributions with smaller median pore sizes enhance diffusive action toward the sand's center. Incorporating downhole log- and laboratory-derived sand pore size distributions, gas hydrate saturations in the center of the sand can reach 20% of the hydrate saturations at the sand's edges. Furthermore, we show that hydrate-free zones exist immediately above and below the sand and are approximately 5 m thick, depending on the sand-clay solubility contrast. A moving reference frame is also adopted in 2D, and the angle of gravity is rotated relative to the grid system to simulate a dipping sand layer. This is important to minimize diffusive edge effects or numerical diffusion that might be associated with a dipping sand in an Eulerian grid system oriented orthogonal to gravity. Two-dimensional simulations demonstrate the tendency for gas hydrate to accumulate downdip in a sand body because of greater methane transport at depth due to larger sand-clay solubility contrasts. In 3D, basin-scale simulations illuminate how convergent sand layers in a multilayered system can compete for diffusion from clays between them, resulting in relatively low hydrate saturations. All simulations suggest that when hydrate present in clays dissociates with burial, the additional dissolved methane is soaked up by nearby sands preserving high hydrate saturations.

Experimental and simulation studies of pore scale flow and reactive transport associated with supercritical CO2 injection into brine-filled reservoir rocks (Invited)

NASA Astrophysics Data System (ADS)

DePaolo, D. J.; Steefel, C. I.; Bourg, I. C.

2013-12-01

This talk will review recent research relating to pore scale reactive transport effects done in the context of the Department of Energy-sponsored Energy Frontier Research Center led by Lawrence Berkeley National Laboratory with several other laboratory and University partners. This Center, called the Center for Nanoscale Controls on Geologic CO2 (NCGC) has focused effort on the behavior of supercritical CO2 being injected into and/or residing as capillary trapped-bubbles in sandstone and shale, with particular emphasis on the description of nanoscale to pore scale processes that could provide the basis for advanced simulations. In general, simulation of reservoir-scale behavior of CO2 sequestration assumes a number of mostly qualitative relationships that are defensible as nominal first-order descriptions of single-fluid systems, but neglect the many complications that are associated with a two-phase or three-phase reactive system. The contrasts in properties, and the mixing behavior of scCO2 and brine provide unusual conditions for water-rock interaction, and the NCGC has investigated the underlying issues by a combination of approaches including theoretical and experimental studies of mineral nucleation and growth, experimental studies of brine films, mineral wetting properties, dissolution-precipitation rates and infiltration patterns, molecular dynamic simulations and neutron scattering experiments of fluid properties for fluid confined in nanopores, and various approaches to numerical simulation of reactive transport processes. The work to date has placed new constraints on the thickness of brine films, and also on the wetting properties of CO2 versus brine, a property that varies between minerals and with salinity, and may also change with time as a result of the reactivity of CO2-saturated brine. Mineral dissolution is dependent on reactive surface area, which can be shown to vary by a large factor for various minerals, especially when correlated with interconnected pore space. High-resolution numerical simulations of reactive transport can ultimate lead to quantitative descriptions of pore scale chemistry and flow, and examples of recent developments will be presented. However, only a limited description of the processes can realistically be treated in such simulations, and only for chemically simple systems. Whether and when more complete simulations will be achievable is yet to be determined.

Linking pore-scale and basin-scale effects on diffusive methane transport in hydrate bearing environments through multi-scale reservoir simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nole, Michael; Daigle, Hugh; Cook, Ann

We explore the gas hydrate-generating capacity of diffusive methane transport induced by solubility gradients due to pore size contrasts in lithologically heterogeneous marine sediments. Through the use of 1D, 2D, and 3D reactive transport simulations, we investigate scale-dependent processes in diffusion-dominated gas hydrate systems. These simulations all track a sand body, or series of sands, surrounded by clays as they are buried through the gas hydrate stability zone. Methane is sourced by microbial methanogenesis in the clays surrounding the sand layers. In 1D, simulations performed in a Lagrangian reference frame demonstrate that gas hydrate in thin sands (3.6 m thick)more » can occur in high saturations (upward of 70%) at the edges of sand bodies within the upper 400 meters below the seafloor. Diffusion of methane toward the center of the sand layer depends on the concentration gradient within the sand: broader sand pore size distributions with smaller median pore sizes enhance diffusive action toward the sand’s center. Incorporating downhole log- and laboratory-derived sand pore size distributions, gas hydrate saturations in the center of the sand can reach 20% of the hydrate saturations at the sand’s edges. Furthermore, we show that hydrate-free zones exist immediately above and below the sand and are approximately 5 m thick, depending on the sand-clay solubility contrast. A moving reference frame is also adopted in 2D, and the angle of gravity is rotated relative to the grid system to simulate a dipping sand layer. This is important to minimize diffusive edge effects or numerical diffusion that might be associated with a dipping sand in an Eulerian grid system oriented orthogonal to gravity. Two-dimensional simulations demonstrate the tendency for gas hydrate to accumulate downdip in a sand body because of greater methane transport at depth due to larger sand-clay solubility contrasts. In 3D, basin-scale simulations illuminate how convergent sand layers in a multilayered system can compete for diffusion from clays between them, resulting in relatively low hydrate saturations. All simulations suggest that when hydrate present in clays dissociates with burial, the additional dissolved methane is soaked up by nearby sands preserving high hydrate saturations.« less

Numerical Simulation of Multiphase Flow in Nanoporous Organic Matter With Application to Coal and Gas Shale Systems

NASA Astrophysics Data System (ADS)

Song, Wenhui; Yao, Jun; Ma, Jingsheng; Sun, Hai; Li, Yang; Yang, Yongfei; Zhang, Lei

2018-02-01

Fluid flow in nanoscale organic pores is known to be affected by fluid transport mechanisms and properties within confined pore space. The flow of gas and water shows notably different characteristics compared with conventional continuum modeling approach. A pore network flow model is developed and implemented in this work. A 3-D organic pore network model is constructed from 3-D image that is reconstructed from 2-D shale SEM image of organic-rich sample. The 3-D pore network model is assumed to be gas-wet and to contain initially gas-filled pores only, and the flow model is concerned with drainage process. Gas flow considers a full range of gas transport mechanisms, including viscous flow, Knudsen diffusion, surface diffusion, ad/desorption, and gas PVT and viscosity using a modified van der Waals' EoS and a correlation for natural gas, respectively. The influences of slip length, contact angle, and gas adsorption layer on water flow are considered. Surface tension considers the pore size and temperature effects. Invasion percolation is applied to calculate gas-water relative permeability. The results indicate that the influences of pore pressure and temperature on water phase relative permeabilities are negligible while gas phase relative permeabilities are relatively larger in higher temperatures and lower pore pressures. Gas phase relative permeability increases while water phase relative permeability decreases with the shrinkage of pore size. This can be attributed to the fact that gas adsorption layer decreases the effective flow area of the water phase and surface diffusion capacity for adsorbed gas is enhanced in small pore size.

A pore-scale study of fracture dynamics in rock using X-ray micro-CT under ambient freeze-thaw cycling.

PubMed

De Kock, Tim; Boone, Marijn A; De Schryver, Thomas; Van Stappen, Jeroen; Derluyn, Hannelore; Masschaele, Bert; De Schutter, Geert; Cnudde, Veerle

2015-03-03

Freeze-thaw cycling stresses many environments which include porous media such as soil, rock and concrete. Climate change can expose new regions and subject others to a changing freeze-thaw frequency. Therefore, understanding and predicting the effect of freeze-thaw cycles is important in environmental science, the built environment and cultural heritage preservation. In this paper, we explore the possibilities of state-of-the-art micro-CT in studying the pore scale dynamics related to freezing and thawing. The experiments show the development of a fracture network in a porous limestone when cooling to -9.7 °C, at which an exothermal temperature peak is a proxy for ice crystallization. The dynamics of the fracture network are visualized with a time frame of 80 s. Theoretical assumptions predict that crystallization in these experiments occurs in pores of 6-20.1 nm under transient conditions. Here, the crystallization-induced stress exceeds rock strength when the local crystal fraction in the pores is 4.3%. The location of fractures is strongly related to preferential water uptake paths and rock texture, which are visually identified. Laboratory, continuous X-ray micro-CT scanning opens new perspectives for the pore-scale study of ice crystallization in porous media as well as for environmental processes related to freeze-thaw fracturing.

Multiscale modeling of shock wave localization in porous energetic material

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wood, M. A.; Kittell, D. E.; Yarrington, C. D.

Shock wave interactions with defects, such as pores, are known to play a key role in the chemical initiation of energetic materials. The shock response of hexanitrostilbene is studied through a combination of large-scale reactive molecular dynamics and mesoscale hydrodynamic simulations. In order to extend our simulation capability at the mesoscale to include weak shock conditions (< 6 GPa), atomistic simulations of pore collapse are used here to define a strain-rate-dependent strength model. Comparing these simulation methods allows us to impose physically reasonable constraints on the mesoscale model parameters. In doing so, we have been able to study shock wavesmore » interacting with pores as a function of this viscoplastic material response. Finally, we find that the pore collapse behavior of weak shocks is characteristically different than that of strong shocks.« less

Multiscale modeling of shock wave localization in porous energetic material

DOE PAGES

Wood, M. A.; Kittell, D. E.; Yarrington, C. D.; ...

2018-01-30

Shock wave interactions with defects, such as pores, are known to play a key role in the chemical initiation of energetic materials. The shock response of hexanitrostilbene is studied through a combination of large-scale reactive molecular dynamics and mesoscale hydrodynamic simulations. In order to extend our simulation capability at the mesoscale to include weak shock conditions (< 6 GPa), atomistic simulations of pore collapse are used here to define a strain-rate-dependent strength model. Comparing these simulation methods allows us to impose physically reasonable constraints on the mesoscale model parameters. In doing so, we have been able to study shock wavesmore » interacting with pores as a function of this viscoplastic material response. Finally, we find that the pore collapse behavior of weak shocks is characteristically different than that of strong shocks.« less

Transport upscaling from pore- to Darcy-scale: Incorporating pore-scale Berea sandstone Lagrangian velocity statistics into a Darcy-scale transport CTRW model

NASA Astrophysics Data System (ADS)

Puyguiraud, Alexandre; Dentz, Marco; Gouze, Philippe

2017-04-01

For the past several years a lot of attention has been given to pore-scale flow in order to understand and model transport, mixing and reaction in porous media. Nevertheless we believe that an accurate study of spatial and temporal evolution of velocities could bring important additional information for the upscaling from pore to higher scales. To gather these pieces of information, we perform Stokes flow simulations on pore-scale digitized images of a Berea sandstone core. First, micro-tomography (XRMT) imaging and segmentation processes allow us to obtain 3D black and white images of the sample [1]. Then we used an OpenFoam solver to perform the Stokes flow simulations mentioned above, which gives us the velocities at the interfaces of a cubic mesh. Subsequently, we use a particle streamline reconstruction technique which uses the Eulerian velocity field previously obtained. This technique, based on a modified Pollock algorithm [2], enables us to make particle tracking simulations on the digitized sample. In order to build a stochastic pore-scale transport model, we analyze the Lagrangian velocity series in two different ways. First we investigate the velocity evolution by sampling isochronically (t-Lagrangian), and by studying its statistical properties in terms of one- and two-points statistics. Intermittent patterns can be observed. These are due to the persistance of low velocities over a characteristic space length. Other results are investigated, such as correlation functions and velocity PDFs, which permit us to study more deeply this persistence in the velocities and to compute the correlation times. However, with the second approach, doing these same analysis in space by computing the velocities equidistantly, enables us to remove the intermittency shown in the temporal evolution and to model these velocity series as a Markov process. This renders the stochastic particle dynamics into a CTRW [3]. [1] Gjetvaj, F., A. Russian, P. Gouze, and M. Dentz (2015), Dual control of flow field heterogeneity and immobile porosity on non-Fickian transport in Berea sandstone, Water Resour. Res., 51, 8273-8293, doi:10.1002/2015WR017645. [2] Mostaghimi, P., Bijeljic, B., Blunt, M. (2012). Simulation of Flow and Dispersion on Pore-Space Images. Society of Petroleum Engineers. doi:10.2118/135261-PA. [3] Dentz, M., P. K. Kang, A. Comolli, T. Le Borgne, and D. R. Lester, Continuous time random walks for the evolution of Lagrangian velocities, Phys. Rev. Fluids, 2016. Keywords: Porescale, particle tracking, transport, Lagrangian velocity, ergodicity, Markovianity, continuous time random walks, upscaling.

Direct numerical simulation of supercritical gas flow in complex nanoporous media: Elucidating the relationship between permeability and pore space geometry

NASA Astrophysics Data System (ADS)

Landry, C. J.; Prodanovic, M.; Eichhubl, P.

2015-12-01

Mudrocks and shales are currently a significant source of natural gas and understanding the basic transport properties of these formations is critical to predicting long-term production, however, the nanoporous nature of mudrocks presents a unique challenge. Mudrock pores are predominantly in the range of 1-100 nm, and within this size range the flow of gas at reservoir conditions will fall within the slip-flow and early transition-flow regime (0.001 < Kn < 1.0). Therefore, flow-rates will significantly deviate from Navier-Stokes predictions. Currently, the study of slip-flows is mostly limited to simple tube and channel geometries, but the geometry of mudrock pores is often sponge-like (organic matter) and/or platy (clays). Here we present a local effective viscosity lattice Boltzmann model (LEV-LBM) constructed for flow simulation in the slip- and early-transition flow regimes, adapted here for complex geometries. At the macroscopic scale the LEV-LBM is parameterized with local effective viscosities at each node to capture the variance of the mean free path of gas molecules in a bounded system. The LEV-LBM is first validated in simple tube geometries, where excellent agreement with linearized Boltzmann solutions is found for Knudsen numbers up to 1.0. The LEV-LBM is then employed to quantify the length effect on the apparent permeability of tubes, which suggests pore network modeling of flow in the slip and early-transition regime will result in overestimation unless the length effect is considered. Furthermore, the LEV-LBM is used to evaluate the predictive value of commonly measured pore geometry characteristics such as porosity, pore size distribution, and specific solid surface area for the calculation of permeability. We show that bundle of tubes models grossly overestimate apparent permeability, as well as underestimate the increase in apparent permeability with decreasing pressure as a result of excluding topology and pore shape from calculations.

Assessment of critical path analyses of the relationship between permeability and electrical conductivity of pore networks

NASA Astrophysics Data System (ADS)

Skaggs, Todd H.

2011-10-01

Critical path analysis (CPA) is a method for estimating macroscopic transport coefficients of heterogeneous materials that are highly disordered at the micro-scale. Developed originally to model conduction in semiconductors, numerous researchers have noted that CPA might also have relevance to flow and transport processes in porous media. However, the results of several numerical investigations of critical path analysis on pore network models raise questions about the applicability of CPA to porous media. Among other things, these studies found that (i) in well-connected 3D networks, CPA predictions were inaccurate and became worse when heterogeneity was increased; and (ii) CPA could not fully explain the transport properties of 2D networks. To better understand the applicability of CPA to porous media, we made numerical computations of permeability and electrical conductivity on 2D and 3D networks with differing pore-size distributions and geometries. A new CPA model for the relationship between the permeability and electrical conductivity was found to be in good agreement with numerical data, and to be a significant improvement over a classical CPA model. In sufficiently disordered 3D networks, the new CPA prediction was within ±20% of the true value, and was nearly optimal in terms of minimizing the squared prediction errors across differing network configurations. The agreement of CPA predictions with 2D network computations was similarly good, although 2D networks are in general not well-suited for evaluating CPA. Numerical transport coefficients derived for regular 3D networks of slit-shaped pores were found to be in better agreement with experimental data from rock samples than were coefficients derived for networks of cylindrical pores.

From Pore to Core: Do Engineered Nanoparticles Violate Upscaling Assumptions? A Microtomographic Investigation

NASA Astrophysics Data System (ADS)

Molnar, I. L.; O'Carroll, D. M.; Gerhard, J.; Willson, C. S.

2014-12-01

The recent success in using Synchrotron X-ray Computed Microtomography (SXCMT) for the quantification of nanoparticle concentrations within real, three-dimensional pore networks [1] has opened up new opportunities for collecting experimental data of pore-scale flow and transport processes. One opportunity is coupling SXCMT with nanoparticle/soil transport experiments to provide unique insights into how pore-scale processes influence transport at larger scales. Understanding these processes is a key step in accurately upscaling micron-scale phenomena to the continuum-scale. Upscaling phenomena from the micron-scale to the continuum-scale typically involves the assumption that the pore space is well mixed. Using this 'well mixed assumption' it is implicitly assumed that the distribution of nanoparticles within the pore does not affect its retention by soil grains. This assumption enables the use of volume-averaged parameters in calculating transport and retention rates. However, in some scenarios, the well mixed assumption will likely be violated by processes such as deposition and diffusion. These processes can alter the distribution of the nanoparticles in the pore space and impact retention behaviour, leading to discrepancies between theoretical predictions and experimental observations. This work investigates the well mixed assumption by employing SXCMT to experimentally examine pore-scale mixing of silver nanoparticles during transport through sand packed columns. Silver nanoparticles were flushed through three different sands to examine the impact of grain distribution and nanoparticle retention rates on mixing: uniform silica (low retention), well graded silica sand (low retention) and uniform iron oxide coated silica sand (high retention). The SXCMT data identified diffusion-limited retention as responsible for violations of the well mixed assumption. A mathematical description of the diffusion-limited retention process was created and compared to the experimental data at the pore and column-scale. The mathematical description accurately predicted trends observed within the SXCMT-datasets such as concentration gradients away from grain surfaces and also accurately predicted total retention of nanoparticles at the column scale. 1. ES&T 2014, 48, (2), 1114-1122.

Lattice Boltzmann Simulation of Shale Gas Transport in Organic Nano-Pores

PubMed Central

Zhang, Xiaoling; Xiao, Lizhi; Shan, Xiaowen; Guo, Long

2014-01-01

Permeability is a key parameter for investigating the flow ability of sedimentary rocks. The conventional model for calculating permeability is derived from Darcy's law, which is valid only for continuum flow in porous rocks. We discussed the feasibility of simulating methane transport characteristics in the organic nano-pores of shale through the Lattice Boltzmann method (LBM). As a first attempt, the effects of high Knudsen number and the associated slip flow are considered, whereas the effect of adsorption in the capillary tube is left for future work. Simulation results show that at small Knudsen number, LBM results agree well with Poiseuille's law, and flow rate (flow capacity) is proportional to the square of the pore scale. At higher Knudsen numbers, the relaxation time needs to be corrected. In addition, velocity increases as the slip effect causes non negligible velocities on the pore wall, thereby enhancing the flow rate inside the pore, i.e., the permeability. Therefore, the LBM simulation of gas flow characteristics in organic nano-pores provides an effective way of evaluating the permeability of gas-bearing shale. PMID:24784022

Innovative solutions in monitoring systems in flood protection

NASA Astrophysics Data System (ADS)

Sekuła, Klaudia; Połeć, Marzena; Borecka, Aleksandra

2018-02-01

The article presents the possibilities of ISMOP - IT System of Levee Monitoring. This system is able to collecting data from the reference and experimental control and measurement network. The experimental levee is build in a 1:1 scale and located in the village of Czernichow, near Cracow. The innovation is the utilization of a series of sensors monitoring the changes in the body of levee. It can be done by comparing the results of numerical simulations with results from installed two groups of sensors: reference sensors and experimental sensors. The reference control and measurement sensors create network based on pore pressure and temperature sensors. Additionally, it contains the fiber-optic technology. The second network include design experimental sensors, constructed for the development of solutions that can be used in existing flood embankments. The results are important to create the comprehensive and inexpensive monitoring system, which could be helpful for state authorities and local governments in flood protection.

On the predictivity of pore-scale simulations: Estimating uncertainties with multilevel Monte Carlo

NASA Astrophysics Data System (ADS)

Icardi, Matteo; Boccardo, Gianluca; Tempone, Raúl

2016-09-01

A fast method with tunable accuracy is proposed to estimate errors and uncertainties in pore-scale and Digital Rock Physics (DRP) problems. The overall predictivity of these studies can be, in fact, hindered by many factors including sample heterogeneity, computational and imaging limitations, model inadequacy and not perfectly known physical parameters. The typical objective of pore-scale studies is the estimation of macroscopic effective parameters such as permeability, effective diffusivity and hydrodynamic dispersion. However, these are often non-deterministic quantities (i.e., results obtained for specific pore-scale sample and setup are not totally reproducible by another ;equivalent; sample and setup). The stochastic nature can arise due to the multi-scale heterogeneity, the computational and experimental limitations in considering large samples, and the complexity of the physical models. These approximations, in fact, introduce an error that, being dependent on a large number of complex factors, can be modeled as random. We propose a general simulation tool, based on multilevel Monte Carlo, that can reduce drastically the computational cost needed for computing accurate statistics of effective parameters and other quantities of interest, under any of these random errors. This is, to our knowledge, the first attempt to include Uncertainty Quantification (UQ) in pore-scale physics and simulation. The method can also provide estimates of the discretization error and it is tested on three-dimensional transport problems in heterogeneous materials, where the sampling procedure is done by generation algorithms able to reproduce realistic consolidated and unconsolidated random sphere and ellipsoid packings and arrangements. A totally automatic workflow is developed in an open-source code [1], that include rigid body physics and random packing algorithms, unstructured mesh discretization, finite volume solvers, extrapolation and post-processing techniques. The proposed method can be efficiently used in many porous media applications for problems such as stochastic homogenization/upscaling, propagation of uncertainty from microscopic fluid and rock properties to macro-scale parameters, robust estimation of Representative Elementary Volume size for arbitrary physics.

Pore and Continuum Scale Study of the Effect of Subgrid Transport Heterogeneity on Redox Reaction Rates

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Yuanyuan; Liu, Chongxuan; Zhang, Changyong

2015-08-01

A micromodel system with a pore structure for heterogeneous flow and transport was used to investigate the effect of subgrid transport heterogeneity on redox reaction rates. Hematite reductive dissolution by injecting a reduced form of flavin mononucleotide (FMNH2) at variable flow rates was used as an example to probe the variations of redox reaction rates in different subgrid transport domains. Experiments, pore-scale simulations, and macroscopic modeling were performed to measure and simulate in-situ hematite reduction and to evaluate the scaling behavior of the redox reaction rates from the pore to macroscopic scales. The results indicated that the measured pore-scale ratesmore » of hematite reduction were consistent with the predictions from a pore scale reactive transport model. A general trend is that hematite reduction followed reductant transport pathways, starting from the advection-dominated pores toward the interior of diffusion-dominated domains. Two types of diffusion domains were considered in the micromodel: a micropore diffusion domain, which locates inside solid grains or aggregates where reactant transport is limited by diffusion; and a macropore diffusion domain, which locates at wedged, dead-end pore spaces created by the grain-grain contacts. The rate of hematite reduction in the advection-dominated domain was faster than those in the diffusion-controlled domains, and the rate in the macropore diffusion domain was faster than that in the micropore domain. The reduction rates in the advection and macropore diffusion domains increased with increasing flow rate, but were affected by different mechanisms. The rate increase in the advection domain was controlled by the mass action effect as a faster flow supplied more reactants, and the rate increase in the macropore domain was more affected by the rate of mass exchange with the advection domain, which increased with increasing flow rate. The hematite reduction rate in the micropore domain was, however, not affected by the flow rate because molecular diffusion limits reductant supply to the micropore domain interior. Domain-based macroscopic models were evaluated to scale redox reaction rates from the pore to macroscopic scales. A single domain model, which ignores subgrid transport heterogeneity deviated significantly from the pore-scale results. Further analysis revealed that the rate expression for hematite reduction was not scalable from the pore to porous media using the single domain model. A three-domain model, which effectively considers subgrid reactive diffusion in the micropore and macropore domains, significantly improved model description. Overall this study revealed the importance of subgrid transport heterogeneity in the manifestation of redox reaction rates in porous media and in scaling reactions from the pore to porous media. The research also supported that the domain-based scaling approach can be used to directly scale redox reactions in porous media with subgrid transport heterogeneity.« less

Flow and Transport in Complex Microporous Carbonates as a Consequence of Separation of Scales

NASA Astrophysics Data System (ADS)

Bijeljic, B.; Raeini, A. Q.; Lin, Q.; Blunt, M. J.

2017-12-01

Some of the most important examples of flow and transport in complex pore structures are found in subsurface applications such as contaminant hydrology, carbon storage and enhanced oil recovery. Carbonate rock structures contain most of the world's oil reserves, considerable amount of water reserves, and potentially hold a storage capacity for carbon dioxide. However, this type of pore space is difficult to represent due to complexities associated with a wide range of pore sizes and variation in connectivity which poses a considerable challenge for quantitative predictions of transport across multiple scales.A new concept unifying X-ray tomography experiment and direct numerical simulation has been developed that relies on full description flow and solute transport at the pore scale. Differential imaging method (Lin et al. 2016) provides rich information in microporous space, while advective and diffusive mass transport are simulated on micro-CT images of pore-space: Navier-Stokes equations are solved for flow in the image voxels comprising the pore space, streamline-based simulation is used to account for advection, and diffusion is superimposed by random walk.Quantitative validation has been done on analytical solutions for diffusion and by comparing the model predictions versus the experimental NMR measurements in the dual porosity beadpack. Furthermore, we discriminate signatures of multi-scale transport behaviour for a range of carbonate rock (Figure 1), dependent on the heterogeneity of the inter- and intra-grain pore space, heterogeneity in the flow field, and the mass transfer characteristics of the porous media. Finally, we demonstrate the predictive capabilities of the model through an analysis that includes a number of probability density functions flow and transport (PDFs) measures of non-Fickian transport on the micro-CT i935mages. In complex porous media separation of scales exists, leading to flow and transport signatures that need to be described by multiple functions with distinct flow field and transport characteristics. Reference: Lin, Q., Al-Khulaifi Y., Blunt, M.J. and Bijeljic B. (2016). Advances in Water Resources, 96, 306-322, doi:10.1016/j.advwatres.2016.08.002.

Pore-scale Numerical Simulation Using Lattice Boltzmann Method for Mud Erosion in Methane Hydrate Bearing Layers

NASA Astrophysics Data System (ADS)

Yoshida, T.; Sato, T.; Oyama, H.

2014-12-01

Methane hydrates in subsea environments near Japan are believed to new natural gas resources. These methane hydrate crystals are very small and existed in the intergranular pores of sandy sediments in sand mud alternate layers. For gas production, several processes for recovering natural gas from the methane hydrate in a sedimentary reservoir have been proposed, but almost all technique are obtain dissociated gas from methane hydrates. When methane hydrates are dissociated, gas and water are existed. These gas and water are flown in pore space of sand mud alternate layers, and there is a possibility that the mud layer is eroded by these flows. It is considered that the mad erosion causes production trouble such as making skins or well instability. In this study, we carried out pore scale numerical simulation to represent mud erosion. This research aims to develop a fundamental simulation method based on LBM (Lattice Boltzmann Method). In the simulation, sand particles are generated numerically in simulation area which is approximately 200x200x200μm3. The periodic boundary condition is used except for mud layers. The water/gas flow in pore space is calculated by LBM, and shear stress distribution is obtained at the position flow interacting mud surface. From this shear stress, we consider that the driving force of mud erosion. As results, mud erosion can be reproduced numerically by adjusting the parameters such as critical shear stress. We confirmed that the simulation using LBM is appropriate for mud erosion.

Pore-scale interfacial dynamics during gas-supersaturated water injection in porous media - on nucleation, growth and advection of disconnected fluid phases (Invited)

NASA Astrophysics Data System (ADS)

Or, D.; Ioannidis, M.

2010-12-01

Degassing and in situ development of a mobile gas bubbles occur when injecting supersaturated aqueous phase into water-saturated porous media. Supersaturated water injection (SWI) has potentially significant applications in remediation of soils contaminated by non-aqueous phase liquids and in enhanced oil recovery. Pore network simulations indicate the formation of a region near the injection boundary where gas phase nuclei are activated and grow by mass transfer from the flowing supersaturated aqueous phase. Ramified clusters of gas-filled pores develop which, owing to the low prevailing Bond number, grow laterally to a significant extent prior to the onset of mobilization, and are thus likely to coalesce. Gas cluster mobilization invariably results in fragmentation and stranding, such that a macroscopic region containing few tenuously connected large gas clusters is established. Beyond this region, gas phase nucleation and mass transfer from the aqueous phase are limited by diminishing supply of dissolved gas. New insights into SWI dynamics are obtained using rapid micro-visualization in transparent glass micromodels. Using high-speed imaging, we observe the nucleation, initial growth and subsequent fate (mobilization, fragmentation, collision, coalescence and stranding) of CO2 bubbles and clusters of gas-filled pores and analyze cluster population statistics. We find significant support for the development of invasion-percolation-like patterns, but also report on hitherto unaccounted for gas bubble behavior. Additionally, we report for the first time on the acoustic emission signature of SWI in porous media and relate it to the dynamics of bubble nucleation and growth. Finally, we identify the pore-scale mechanisms associated with the mobilization and subsequent recovery of a residual non-aqueous phase liquid due to gas bubble dynamics during SWI.

Fluid displacement fronts in porous media: pore scale interfacial jumps, pressure bursts and acoustic emissions

NASA Astrophysics Data System (ADS)

Moebius, Franziska; Or, Dani

2014-05-01

The macroscopically smooth and regular motion of fluid fronts in porous media is composed of numerous rapid pore-scale interfacial jumps and pressure bursts that involve intense interfacial energy release in the form of acoustic emissions. The characteristics of these pore scale events affect residual phase entrapment and transport properties behind the front. We present experimental studies using acoustic emission technique (AE), rapid imaging, and liquid pressure measurements to characterize these processes during drainage and imbibition in simple porous media. Imbibition and drainage produce different AE signatures (AE amplitudes obey a power law). For rapid drainage, AE signals persist long after cessation of front motion reflecting fluid redistribution and interfacial relaxation. Imaging revealed that the velocity of interfacial jumps often exceeds front velocity by more than 50 fold and is highly inertial component (Re>1000). Pore invasion volumes reduced deduced from pressure fluctuations waiting times (for constant withdrawal rates) show remarkable agreement with geometrically-deduced pore volumes. Discrepancies between invaded volumes and geometrical pores increase with increasing capillary numbers due to constraints on evacuation opportunity times and simultaneous invasion events. A mechanistic model for interfacial motions in a pore-throat network was developed to investigate interfacial dynamics focusing on the role of inertia. Results suggest that while pore scale dynamics were sensitive to variations in pore geometry and boundary conditions, inertia exerted only a minor effect on phase entrapment. The study on pore scale invasion events paints a complex picture of rapid and inertial motions and provides new insights on mechanisms at displacement fronts that are essential for improved macroscopic description of multiphase flows in porous media.

Digital Rock Simulation of Flow in Carbonate Samples

NASA Astrophysics Data System (ADS)

Klemin, D.; Andersen, M.

2014-12-01

Reservoir engineering has becomes more complex to deal with current challenges, so core analysts must understand and model pore geometries and fluid behaviors at pores scales more rapidly and realistically. We introduce an industry-unique direct hydrodynamic pore flow simulator that operates on pore geometries from digital rock models obtained using microCT or 3D scanning electron microscope (SEM) images. The PVT and rheological models used in the simulator represent real reservoir fluids. Fluid-solid interactions are introduced using distributed micro-scale wetting properties. The simulator uses density functional approach applied for hydrodynamics of complex systems. This talk covers selected applications of the simulator. We performed microCT scanning of six different carbonate rock samples from homogeneous limestones to vuggy carbonates. From these, we constructed digital rock models representing pore geometries for the simulator. We simulated nonreactive tracer flow in all six digital models using a digital fluid description that included a passive tracer solution. During the simulation, we evaluated the composition of the effluent. Results of tracer flow simulations corresponded well with experimental data of nonreactive tracer floods for the same carbonate rock types. This simulation data of the non-reactive tracer flow can be used to calculate the volume of the rock accessible by the fluid, which can be further used to predict response of a porous medium to a reactive fluid. The described digital core analysis workflow provides a basis for a wide variety of activities, including input to design acidizing jobs and evaluating treatment efficiency and EOR economics. Digital rock multiphase flow simulations of a scanned carbonate rock evaluated the effect of wettability on flow properties. Various wetting properties were tested: slightly oil wet, slightly water wet, and water wet. Steady-state relative permeability simulations yielded curves for all three ranges of wetting properties. The wetting variation affected phase mobility and residual phase saturations for primary oil flood and floods with varying ratios of oil and water.

Preferential flow from pore to landscape scales

NASA Astrophysics Data System (ADS)

Koestel, J. K.; Jarvis, N.; Larsbo, M.

2017-12-01

In this presentation, we give a brief personal overview of some recent progress in quantifying preferential flow in the vadose zone, based on our own work and those of other researchers. One key challenge is to bridge the gap between the scales at which preferential flow occurs (i.e. pore to Darcy scales) and the scales of interest for management (i.e. fields, catchments, regions). We present results of recent studies that exemplify the potential of 3-D non-invasive imaging techniques to visualize and quantify flow processes at the pore scale. These studies should lead to a better understanding of how the topology of macropore networks control key state variables like matric potential and thus the strength of preferential flow under variable initial and boundary conditions. Extrapolation of this process knowledge to larger scales will remain difficult, since measurement technologies to quantify macropore networks at these larger scales are lacking. Recent work suggests that the application of key concepts from percolation theory could be useful in this context. Investigation of the larger Darcy-scale heterogeneities that generate preferential flow patterns at the soil profile, hillslope and field scales has been facilitated by hydro-geophysical measurement techniques that produce highly spatially and temporally resolved data. At larger regional and global scales, improved methods of data-mining and analyses of large datasets (machine learning) may help to parameterize models as well as lead to new insights into the relationships between soil susceptibility to preferential flow and site attributes (climate, land uses, soil types).

Research Opportunities for Materials with Ultrafine Microstructures

DTIC Science & Technology

1989-12-31

monodispersed particles and hydrothermal synthesis of composites. Of recent interest in polymeric materials has been the development of rigid-rod...network with uniformly large pores (see Figure 2). An acidic DCCA, such as oxalic acid, in contrast, results in a somewhat smaller-scale network

Pore-scale mechanisms of gas flow in tight sand reservoirs

DOE Office of Scientific and Technical Information (OSTI.GOV)

Silin, D.; Kneafsey, T.J.; Ajo-Franklin, J.B.

2010-11-30

Tight gas sands are unconventional hydrocarbon energy resource storing large volume of natural gas. Microscopy and 3D imaging of reservoir samples at different scales and resolutions provide insights into the coaredo not significantly smaller in size than conventional sandstones, the extremely dense grain packing makes the pore space tortuous, and the porosity is small. In some cases the inter-granular void space is presented by micron-scale slits, whose geometry requires imaging at submicron resolutions. Maximal Inscribed Spheres computations simulate different scenarios of capillary-equilibrium two-phase fluid displacement. For tight sands, the simulations predict an unusually low wetting fluid saturation threshold, at whichmore » the non-wetting phase becomes disconnected. Flow simulations in combination with Maximal Inscribed Spheres computations evaluate relative permeability curves. The computations show that at the threshold saturation, when the nonwetting fluid becomes disconnected, the flow of both fluids is practically blocked. The nonwetting phase is immobile due to the disconnectedness, while the permeability to the wetting phase remains essentially equal to zero due to the pore space geometry. This observation explains the Permeability Jail, which was defined earlier by others. The gas is trapped by capillarity, and the brine is immobile due to the dynamic effects. At the same time, in drainage, simulations predict that the mobility of at least one of the fluids is greater than zero at all saturations. A pore-scale model of gas condensate dropout predicts the rate to be proportional to the scalar product of the fluid velocity and pressure gradient. The narrowest constriction in the flow path is subject to the highest rate of condensation. The pore-scale model naturally upscales to the Panfilov's Darcy-scale model, which implies that the condensate dropout rate is proportional to the pressure gradient squared. Pressure gradient is the greatest near the matrix-fracture interface. The distinctive two-phase flow properties of tight sand imply that a small amount of gas condensate can seriously affect the recovery rate by blocking gas flow. Dry gas injection, pressure maintenance, or heating can help to preserve the mobility of gas phase. A small amount of water can increase the mobility of gas condensate.« less

Web interface for Brownian dynamics simulation of ion transport and its applications to beta-barrel pores.

PubMed

Lee, Kyu Il; Jo, Sunhwan; Rui, Huan; Egwolf, Bernhard; Roux, Benoît; Pastor, Richard W; Im, Wonpil

2012-01-30

Brownian dynamics (BD) based on accurate potential of mean force is an efficient and accurate method for simulating ion transport through wide ion channels. Here, a web-based graphical user interface (GUI) is presented for carrying out grand canonical Monte Carlo (GCMC) BD simulations of channel proteins: http://www.charmm-gui.org/input/gcmcbd. The webserver is designed to help users avoid most of the technical difficulties and issues encountered in setting up and simulating complex pore systems. GCMC/BD simulation results for three proteins, the voltage dependent anion channel (VDAC), α-Hemolysin (α-HL), and the protective antigen pore of the anthrax toxin (PA), are presented to illustrate the system setup, input preparation, and typical output (conductance, ion density profile, ion selectivity, and ion asymmetry). Two models for the input diffusion constants for potassium and chloride ions in the pore are compared: scaling of the bulk diffusion constants by 0.5, as deduced from previous all-atom molecular dynamics simulations of VDAC, and a hydrodynamics based model (HD) of diffusion through a tube. The HD model yields excellent agreement with experimental conductances for VDAC and α-HL, while scaling bulk diffusion constants by 0.5 leads to underestimates of 10-20%. For PA, simulated ion conduction values overestimate experimental values by a factor of 1.5-7 (depending on His protonation state and the transmembrane potential), implying that the currently available computational model of this protein requires further structural refinement. Copyright © 2011 Wiley Periodicals, Inc.

Web Interface for Brownian Dynamics Simulation of Ion Transport and Its Applications to Beta-Barrel Pores

PubMed Central

Lee, Kyu Il; Jo, Sunhwan; Rui, Huan; Egwolf, Bernhard; Roux, Benoît; Pastor, Richard W.; Im, Wonpil

2011-01-01

Brownian dynamics (BD) in a suitably constructed potential of mean force is an efficient and accurate method for simulating ion transport through wide ion channels. Here, a web-based graphical user interface (GUI) is presented for grand canonical Monte Carlo (GCMC) BD simulations of channel proteins: http://www.charmm-gui.org/input/gcmcbd. The webserver is designed to help users avoid most of the technical difficulties and issues encountered in setting up and simulating complex pore systems. GCMC/BD simulation results for three proteins, the voltage dependent anion channel (VDAC), α-Hemolysin, and the protective antigen pore of the anthrax toxin (PA), are presented to illustrate system setup, input preparation, and typical output (conductance, ion density profile, ion selectivity, and ion asymmetry). Two models for the input diffusion constants for potassium and chloride ions in the pore are compared: scaling of the bulk diffusion constants by 0.5, as deduced from previous all-atom molecular dynamics simulations of VDAC; and a hydrodynamics based model (HD) of diffusion through a tube. The HD model yields excellent agreement with experimental conductances for VDAC and α-Hemolysin, while scaling bulk diffusion constants by 0.5 leads to underestimates of 10–20%. For PA, simulated ion conduction values overestimate experimental values by a factor of 1.5 to 7 (depending on His protonation state and the transmembrane potential), implying that the currently available computational model of this protein requires further structural refinement. PMID:22102176

Unfitted Two-Phase Flow Simulations in Pore-Geometries with Accurate

NASA Astrophysics Data System (ADS)

Heimann, Felix; Engwer, Christian; Ippisch, Olaf; Bastian, Peter

2013-04-01

The development of better macro scale models for multi-phase flow in porous media is still impeded by the lack of suitable methods for the simulation of such flow regimes on the pore scale. The highly complicated geometry of natural porous media imposes requirements with regard to stability and computational efficiency which current numerical methods fail to meet. Therefore, current simulation environments are still unable to provide a thorough understanding of porous media in multi-phase regimes and still fail to reproduce well known effects like hysteresis or the more peculiar dynamics of the capillary fringe with satisfying accuracy. Although flow simulations in pore geometries were initially the domain of Lattice-Boltzmann and other particle methods, the development of Galerkin methods for such applications is important as they complement the range of feasible flow and parameter regimes. In the recent past, it has been shown that unfitted Galerkin methods can be applied efficiently to topologically demanding geometries. However, in the context of two-phase flows, the interface of the two immiscible fluids effectively separates the domain in two sub-domains. The exact representation of such setups with multiple independent and time depending geometries exceeds the functionality of common unfitted methods. We present a new approach to pore scale simulations with an unfitted discontinuous Galerkin (UDG) method. Utilizing a recursive sub-triangulation algorithm, we extent the UDG method to setups with multiple independent geometries. This approach allows an accurate representation of the moving contact line and the interface conditions, i.e. the pressure jump across the interface. Example simulations in two and three dimensions illustrate and verify the stability and accuracy of this approach.

Dynamic Pore-Scale Imaging of Reactive Transport in Heterogeneous Carbonates at Reservoir Conditions Across Multiple Dissolution Regimes

NASA Astrophysics Data System (ADS)

Menke, H. P.; Bijeljic, B.; Andrew, M. G.; Blunt, M. J.

2014-12-01

Sequestering carbon in deep geologic formations is one way of reducing anthropogenic CO2 emissions. When supercritical CO2 mixes with brine in a reservoir, the acid generated has the potential to dissolve the surrounding pore structure. However, the magnitude and type of dissolution are condition dependent. Understanding how small changes in the pore structure, chemistry, and flow properties affect dissolution is paramount for successful predictive modelling. Both 'Pink Beam' synchrotron radiation and a Micro-CT lab source are used in dynamic X-ray microtomography to investigate the pore structure changes during supercritical CO2 injection in carbonate rocks of varying heterogeneity at high temperatures and pressures and various flow-rates. Three carbonate rock types were studied, one with a homogeneous pore structure and two heterogeneous carbonates. All samples are practically pure calcium carbonate, but have widely varying rock structures. Flow-rate was varied in three successive experiments by over an order of magnitude whlie keeping all other experimental conditions constant. A 4-mm carbonate core was injected with CO2-saturated brine at 10 MPa and 50oC. Tomographic images were taken at 30-second to 20-minute time-resolutions during a 2 to 4-hour injection period. A pore network was extracted using a topological analysis of the pore space and pore-scale flow modelling was performed directly on the binarized images with connected pathways and used to track the altering velocity distributions. Significant differences in dissolution type and magnitude were found for each rock type and flowrate. At the highest flow-rates, the homogeneous carbonate was seen to have predominately uniform dissolution with minor dissolution rate differences between the pores and pore throats. Alternatively, the heterogeneous carbonates which formed wormholes at high flow rates. At low flow rates the homogeneous rock developed wormholes, while the heterogeneous samples showed evidence of compact dissolution. This study serves as a unique benchmark for pore-scale reactive transport modelling directly on the binarized Micro-CT images. Dynamic pore-scale imaging methods offer advantages in helping explain the dominant processes at the pore scale so that they may be up-scaled for accurate model prediction.

Multiphase flow experiments, mathematical modeling and numerical simulation of the water - gas - solute movement

NASA Astrophysics Data System (ADS)

Li, Y.; Ma, X.; Su, N.

2013-12-01

The movement of water and solute into and through the vadose zone is, in essence, an issue of immiscible displacement in pore-space network of a soil. Therefore, multiphase flow and transport in porous media, referring to three medium: air, water, and the solute, pose one of the largest unresolved challenges for porous medium fluid seepage. However, this phenomenon has always been largely neglected. It is expected that a reliable analysis model of the multi-phase flow in soil can truly reflect the process of natural movement about the infiltration, which is impossible to be observed directly. In such cases, geophysical applications of the nuclear magnetic resonance (NMR) provides the opportunity to measure the water movements into soils directly over a large scale from tiny pore to regional scale, accordingly enable it available both on the laboratory and on the field. In addition, the NMR provides useful information about the pore space properties. In this study, we proposed both laboratory and field experiments to measure the multi-phase flow parameters, together with optimize the model in computer programming based on the fractional partial differential equations (fPDE). In addition, we establish, for the first time, an infiltration model including solute flowing with water, which has huge influence on agriculture and soil environment pollution. Afterwards, with data collected from experiments, we simulate the model and analyze the spatial variability of parameters. Simulations are also conducted according to the model to evaluate the effects of airflow on water infiltration and other effects such as solute and absorption. It has significant meaning to oxygen irrigation aiming to higher crop yield, and shed more light into the dam slope stability. In summary, our framework is a first-time model added in solute to have a mathematic analysis with the fPDE and more instructive to agriculture activities.

Effect of sub-pore scale morphology of biological deposits on porous media flow properties

NASA Astrophysics Data System (ADS)

Ghezzehei, T. A.

2012-12-01

Biological deposits often influence fluid flow by altering the pore space morphology and related hydrologic properties such as porosity, water retention characteristics, and permeability. In most coupled-processes models changes in porosity are inferred from biological process models using mass-balance. The corresponding evolution of permeability is estimated using (semi-) empirical porosity-permeability functions such as the Kozeny-Carman equation or power-law functions. These equations typically do not account for the heterogeneous spatial distribution and morphological irregularities of the deposits. As a result, predictions of permeability evolution are generally unsatisfactory. In this presentation, we demonstrate the significance of pore-scale deposit distribution on porosity-permeability relations using high resolution simulations of fluid flow through a single pore interspersed with deposits of varying morphologies. Based on these simulations, we present a modification to the Kozeny-Carman model that accounts for the shape of the deposits. Limited comparison with published experimental data suggests the plausibility of the proposed conceptual model.

Dispersion upscaling from a pore scale characterization of Lagrangian velocities

NASA Astrophysics Data System (ADS)

Turuban, Régis; de Anna, Pietro; Jiménez-Martínez, Joaquín; Tabuteau, Hervé; Méheust, Yves; Le Borgne, Tanguy

2013-04-01

Mixing and reactive transport are primarily controlled by the interplay between diffusion, advection and reaction at pore scale. Yet, how the distribution and spatial correlation of the velocity field at pore scale impact these processes is still an open question. Here we present an experimental investigation of the distribution and correlation of pore scale velocities and its relation with upscaled dispersion. We use a quasi two-dimensional (2D) horizontal set up, consisting of two glass plates filled with cylinders representing the grains of the porous medium : the cell is built by soft lithography technique, wich allows for full control of the system geometry. The local velocity field is quantified from particle tracking velocimetry using microspheres that are advected with the pore scale flow. Their displacement is purely advective, as the particle size is chosen large enough to avoid diffusion. We thus obtain particle trajectories as well as lagrangian velocities in the entire system. The measured velocity field shows the existence of a network of preferential flow paths in channels with high velocities, as well as very low velocity in stagnation zones, with a non Gaussian distribution. Lagrangian velocities are long range correlated in time, which implies a non-fickian scaling of the longitudinal variance of particle positions. To upscale this process we develop an effective transport model, based on correlated continous time random walk, which is entirely parametrized by the pore scale velocity distribution and correlation. The model predictions are compared with conservative tracer test data for different Peclet numbers. Furthermore, we investigate the impact of different pore geometries on the distribution and correlation of Lagrangian velocities and we discuss the link between these properties and the effective dispersion behavior.

Influence of mill scale and rust layer on the corrosion resistance of low-alloy steel in simulated concrete pore solution

NASA Astrophysics Data System (ADS)

Shi, Jin-jie; Ming, Jing

2017-01-01

Electrochemical impedance spectroscopy, cyclic potentiodynamic polarization measurements, and scanning electron microscopy in conjunction with energy-dispersive X-ray spectroscopy were used to investigate the influence of mill scale and rust layer on the passivation capability and chloride-induced corrosion behaviors of conventional low-carbon (LC) steel and low-alloy (LA) steel in simulated concrete pore solution. The results show that mill scale exerts different influences on the corrosion resistance of both steels at various electrochemical stages. We propose that the high long-term corrosion resistance of LA steel is mainly achieved through the synergistic effect of a gradually formed compact, adherent and well-distributed Cr-enriched inner rust layer and the physical barrier protection effect of mill scale.

Nonlinear transport of soft droplets in pore networks

NASA Astrophysics Data System (ADS)

Vernerey, Franck; Benet Cerda, Eduard; Koo, Kanghyeon

A large number of biological and technological processes depend on the transport of soft colloidal particles through porous media; this includes the transport and separation of cells, viruses or drugs through tissues, membranes and microfluidic devices. In these systems, the interactions between soft particles, background fluid and the surrounding pore space yield complex, nonlinear behaviors such as non-Darcy flows, localization and jamming. We devise a computational strategy to investigate the transport of non-wetting and deformable water droplets in a microfluidic device made of a random distribution of cylindrical obstacles. We first derive scaling laws for the entry of the droplet in a single pore and discuss the role of surface tension, contact angle and size in this process. This information is then used to study the transport of multiple droplets in an obstacle network. We find that when the droplet size is close to the pore size, fluid flow and droplet trafficking strongly interact, leading to local redistributions in pressure fields, intermittent clogging and jamming. Importantly, it is found that the overall droplet and fluid transport display three different scaling regimes depending on the forcing pressure, and that these regimes can be related to droplet properties.

Antimicrobial Peptide Simulations and the Influence of Force Field on the Free Energy for Pore Formation in Lipid Bilayers.

PubMed

Bennett, W F Drew; Hong, Chun Kit; Wang, Yi; Tieleman, D Peter

2016-09-13

Due to antimicrobial resistance, the development of new drugs to combat bacterial and fungal infections is an important area of research. Nature uses short, charged, and amphipathic peptides for antimicrobial defense, many of which disrupt the lipid membrane in addition to other possible targets inside the cell. Computer simulations have revealed atomistic details for the interactions of antimicrobial peptides and cell-penetrating peptides with lipid bilayers. Strong interactions between the polar interface and the charged peptides can induce bilayer deformations - including membrane rupture and peptide stabilization of a hydrophilic pore. Here, we performed microsecond-long simulations of the antimicrobial peptide CM15 in a POPC bilayer expecting to observe pore formation (based on previous molecular dynamics simulations). We show that caution is needed when interpreting results of equilibrium peptide-membrane simulations, given the length of time single trajectories can dwell in local energy minima for 100's of ns to microseconds. While we did record significant membrane perturbations from the CM15 peptide, pores were not observed. We explain this discrepancy by computing the free energy for pore formation with different force fields. Our results show a large difference in the free energy barrier (ca. 40 kJ/mol) against pore formation predicted by the different force fields that would result in orders of magnitude differences in the simulation time required to observe spontaneous pore formation. This explains why previous simulations using the Berger lipid parameters reported pores induced by charged peptides, while with CHARMM based models pores were not observed in our long time-scale simulations. We reconcile some of the differences in the distance dependent free energies by shifting the free energy profiles to account for thickness differences between force fields. The shifted curves show that all the models describe small defects in lipid bilayers in a consistent manner, suggesting a common physical basis.

Atomistic and continuum scale modeling of functionalized graphyne membranes for water desalination.

PubMed

Raju, Muralikrishna; Govindaraju, Pavan B; van Duin, Adri C T; Ihme, Matthias

2018-02-22

Recent theoretical and experimental studies reported ultra-high water permeability and salt rejection in nanoporous single-layer graphene. However, creating and controlling the size and distribution of nanometer-scale pores pose significant challenges to application of these membranes for water desalination. Graphyne and hydrogenated graphyne have tremendous potential as ultra-permeable membranes for desalination and wastewater reclamation due to their uniform pore-distribution, atomic thickness and mechano-chemical stability. Using molecular dynamics (MD) simulations and upscale continuum analysis, the desalination performance of bare and hydrogenated α-graphyne and γ-{2,3,4}-graphyne membranes is evaluated as a function of pore size, pore geometry, chemical functionalization and applied pressure. MD simulations show that pores ranging from 20 to 50 Å 2 reject in excess of 90% of the ions for pressures up to 1 GPa. Water permeability is found to range up to 85 L cm -2 day -1 MPa -1 , which is up to three orders of magnitude larger than commercial seawater reverse osmosis (RO) membranes and up to ten times that of nanoporous graphene. Pore chemistry, functionalization and geometry are shown to play a critical role in modulating the water flux, and these observations are explained by water velocity, density, and energy barriers in the pores. The atomistic scale investigations are complemented by upscale continuum analysis to examine the performance of these membranes in application to cross-flow RO systems. This upscale analysis, however, shows that the significant increase in permeability, observed from MD simulations, does not fully translate to current RO systems due to transport limitations. Nevertheless, upscale calculations predict that the higher permeability of graphyne membranes would allow up to six times higher permeate recovery or up to 6% less energy consumption as compared to thin-film composite membranes at currently accessible operating conditions. Significantly higher energy savings and permeate recovery can be achieved if higher feed-flow rates can be realized.

Internal Domains of Natural Porous Media Revealed: Critical Locations for Transport, Storage, and Chemical Reaction

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zachara, John M.; Brantley, Susan L.; Chorover, Jon D.

2016-03-16

Internal pore domains exist within rocks, lithic fragments, subsurface sediments and soil aggregates. These domains, which we term internal domains in porous media (IDPM), contain a significant fraction of their porosity as nanopores, dominate the reactive surface area of diverse porous media types, and are important locations for chemical reactivity and hydrocarbon storage. Traditionally difficult to interrogate, advances in instrumentation and imaging methods are providing new insights on the physical structures and chemical attributes of IDPM. In this review we: discuss analytical methods to characterize IDPM, evaluate what has been learned about their size distributions, connectivity, and extended structures; determinemore » whether they exhibit unique chemical reactivity; and assess potential for their inclusion in reactive transport models. Three key findings are noteworthy. 1) A combination of methods now allows complete characterization of the porosity spectrum of natural materials and its connectivity; while imaging microscopies are providing three dimensional representations of the interconnected pore network. 2) Chemical reactivity in pores <10 nm is expected to be different from micro and macropores, yet research performed to date is inconclusive on the nature, direction, and magnitude of effect. 3) Existing continuum reactive transport models treat IDPM as a sub-grid feature with average, empirical, scale-dependent parameters; and are not formulated to include detailed information on pore networks. Overall we find that IDPM are key features controlling hydrocarbon release from shales in hydrofracking systems, organic matter stabilization and recalcitrance in soil, weathering and soil formation, and long term inorganic and organic contaminant behavior in the vadose zone and groundwater. We conclude with an assessment of impactful research opportunities to advance understanding of IDPM, and to incorporate their important effects in reactive transport models for improved environmental simulation and prediction.« less

An Amorphous Network Model for Capillary Flow and Dispersion in a Partially Saturated Porous Medium

NASA Astrophysics Data System (ADS)

Simmons, C. S.; Rockhold, M. L.

2013-12-01

Network models of capillary flow are commonly used to represent conduction of fluids at pore scales. Typically, a flow system is described by a regular geometric lattice of interconnected tubes. Tubes constitute the pore throats, while connection junctions (nodes) are pore bodies. Such conceptualization of the geometry, however, is questionable for the pore scale, where irregularity clearly prevails, although prior published models using a regular lattice have demonstrated successful descriptions of the flow in the bulk medium. Here a network is allowed to be amorphous, and is not subject to any particular lattice structure. Few network flow models have treated partially saturated or even multiphase conditions. The research trend is toward using capillary tubes with triangular or square cross sections that have corners and always retain some fluid by capillarity when drained. In contrast, this model uses only circular capillaries, whose filled state is controlled by a capillary pressure rule for the junctions. The rule determines which capillary participate in the flow under an imposed matric potential gradient during steady flow conditions. Poiseuille's Law and Laplace equation are used to describe flow and water retention in the capillary units of the model. A modified conjugate gradient solution for steady flow that tracks which capillary in an amorphous network contribute to fluid conduction was devised for partially saturated conditions. The model thus retains the features of classical capillary models for determining hydraulic flow properties under unsaturated conditions based on distribution of non-interacting tubes, but now accounts for flow exchange at junctions. Continuity of the flow balance at every junction is solved simultaneously. The effective water retention relationship and unsaturated permeability are evaluated for an extensive enough network to represent a small bulk sample of porous medium. The model is applied for both a hypothetically randomly generate network and for a directly measured porous medium structure, by means of xray-CT scan. A randomly generated network has the benefit of providing ensemble averages for sample replicates of a medium's properties, whereas network structure measurements are expected to be more predictive. Dispersion of solute in a network flow is calculate by using particle tracking to determine the travel time breakthrough between inflow and outflow boundaries. The travel time distribution can exhibit substantial skewness that reflects both network velocity variability and mixing dilution at junctions. When local diffusion is not included, and transport is strictly advective, then the skew breakthrough is not due to mobile-immobile flow region behavior. The approach of dispersivity to its asymptotic value with sample size is examined, and may be only an indicator of particular stochastic flow variation. It is not proven that a simplified network flow model can accurately predict the hydraulic properties of a sufficiently large-size medium sample, but such a model can at least demonstrate macroscopic flow resulting from the interaction of physical processes at pore scales.

Shock Waves and Defects in Energetic Materials, a Match Made in MD Heaven

NASA Astrophysics Data System (ADS)

Wood, Mitchell; Kittell, David; Yarrington, Cole; Thompson, Aidan

2017-06-01

Shock wave interactions with defects, such as pores, are known to play a key role in the chemical initiation of energetic materials. In this talk the shock response of Hexanitrostilbene (HNS) is studied through large scale reactive molecular dynamics (RMD) simulations. These RMD simulations provide a unique opportunity to elucidate mechanisms of viscoplastic pore collapse which are often neglected in larger scale hydrodynamic models. A discussion of the macroscopic effects of this viscoplastic material response, such as its role in hot spot formation and eventual initiation, will be provided. Through this work we have been able to map a transition from purely viscoplastic to fluid-like pore collapse that is a function of shock strength, pore size and material strength. In addition, these findings are important reference data for the validation of future multi-scale modeling efforts of the shock response of heterogeneous materials. Examples of how these RMD results are translated into mesoscale models will also be addressed. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the US DOE NNSA under Contract No. DE- AC04-94AL85000.

Subsurface to substrate: dual-scale micro/nanofluidic networks for investigating transport anomalies in tight porous media.

PubMed

Kelly, Shaina A; Torres-Verdín, Carlos; Balhoff, Matthew T

2016-08-07

Micro/nanofluidic experiments in synthetic representations of tight porous media, often referred to as "reservoir-on-a-chip" devices, are an emerging approach to researching anomalous fluid transport trends in energy-bearing and fluid-sequestering geologic porous media. We detail, for the first time, the construction of dual-scale micro/nanofluidic devices that are relatively large-scale, two-dimensional network representations of granular and fractured nanoporous media. The fabrication scheme used in the development of the networks on quartz substrates (master patterns) is facile and replicable: transmission electron microscopy (TEM) grids with lacey carbon support film were used as shadow masks in thermal evaporation/deposition and reactive ion etch (RIE) was used for hardmask pattern transfer. The reported nanoscale network geometries are heterogeneous and composed of hydraulically resistive paths (throats) meeting at junctures (pores) to mimic the low topological connectivity of nanoporous sedimentary rocks such as shale. The geometry also includes homogenous microscale grid patterns that border the nanoscale networks and represent microfracture pathways. Master patterns were successfully replicated with a sequence of polydimethylsiloxane (PDMS) and Norland Optical Adhesive (NOA) 63 polymers. The functionality of the fabricated quartz and polymer nanofluidic devices was validated with aqueous imbibition experiments and differential interference contrast microscopy. These dual-scale fluidic devices are promising predictive tools for hypothesis testing and calibration against bulk fluid measurements in tight geologic, biologic, and synthetic porous material of similar dual-scale pore structure. Applications to shale/mudrock transport studies in particular are focused on herein.

Large-Scale, Three–Dimensional, Free–Standing, and Mesoporous Metal Oxide Networks for High–Performance Photocatalysis

PubMed Central

Bai, Hua; Li, Xinshi; Hu, Chao; Zhang, Xuan; Li, Junfang; Yan, Yan; Xi, Guangcheng

2013-01-01

Mesoporous nanostructures represent a unique class of photocatalysts with many applications, including splitting of water, degradation of organic contaminants, and reduction of carbon dioxide. In this work, we report a general Lewis acid catalytic template route for the high–yield producing single– and multi–component large–scale three–dimensional (3D) mesoporous metal oxide networks. The large-scale 3D mesoporous metal oxide networks possess large macroscopic scale (millimeter–sized) and mesoporous nanostructure with huge pore volume and large surface exposure area. This method also can be used for the synthesis of large–scale 3D macro/mesoporous hierarchical porous materials and noble metal nanoparticles loaded 3D mesoporous networks. Photocatalytic degradation of Azo dyes demonstrated that the large–scale 3D mesoporous metal oxide networks enable high photocatalytic activity. The present synthetic method can serve as the new design concept for functional 3D mesoporous nanomaterials. PMID:23857595

New insights on the complex dynamics of two-phase flow in porous media under intermediate-wet conditions.

PubMed

Rabbani, Harris Sajjad; Joekar-Niasar, Vahid; Pak, Tannaz; Shokri, Nima

2017-07-04

Multiphase flow in porous media is important in a number of environmental and industrial applications such as soil remediation, CO 2 sequestration, and enhanced oil recovery. Wetting properties control flow of immiscible fluids in porous media and fluids distribution in the pore space. In contrast to the strong and weak wet conditions, pore-scale physics of immiscible displacement under intermediate-wet conditions is less understood. This study reports the results of a series of two-dimensional high-resolution direct numerical simulations with the aim of understanding the pore-scale dynamics of two-phase immiscible fluid flow under intermediate-wet conditions. Our results show that for intermediate-wet porous media, pore geometry has a strong influence on interface dynamics, leading to co-existence of concave and convex interfaces. Intermediate wettability leads to various interfacial movements which are not identified under imbibition or drainage conditions. These pore-scale events significantly influence macro-scale flow behaviour causing the counter-intuitive decline in recovery of the defending fluid from weak imbibition to intermediate-wet conditions.

The water retention curve and relative permeability for gas production from hydrate-bearing sediments: pore-network model simulation

NASA Astrophysics Data System (ADS)

Mahabadi, Nariman; Dai, Sheng; Seol, Yongkoo; Sup Yun, Tae; Jang, Jaewon

2016-08-01

The water retention curve and relative permeability are critical to predict gas and water production from hydrate-bearing sediments. However, values for key parameters that characterize gas and water flows during hydrate dissociation have not been identified due to experimental challenges. This study utilizes the combined techniques of micro-focus X-ray computed tomography (CT) and pore-network model simulation to identify proper values for those key parameters, such as gas entry pressure, residual water saturation, and curve fitting values. Hydrates with various saturation and morphology are realized in the pore-network that was extracted from micron-resolution CT images of sediments recovered from the hydrate deposit at the Mallik site, and then the processes of gas invasion, hydrate dissociation, gas expansion, and gas and water permeability are simulated. Results show that greater hydrate saturation in sediments lead to higher gas entry pressure, higher residual water saturation, and steeper water retention curve. An increase in hydrate saturation decreases gas permeability but has marginal effects on water permeability in sediments with uniformly distributed hydrate. Hydrate morphology has more significant impacts than hydrate saturation on relative permeability. Sediments with heterogeneously distributed hydrate tend to result in lower residual water saturation and higher gas and water permeability. In this sense, the Brooks-Corey model that uses two fitting parameters individually for gas and water permeability properly capture the effect of hydrate saturation and morphology on gas and water flows in hydrate-bearing sediments.

Adaptive Multiscale Modeling of Geochemical Impacts on Fracture Evolution

NASA Astrophysics Data System (ADS)

Molins, S.; Trebotich, D.; Steefel, C. I.; Deng, H.

2016-12-01

Understanding fracture evolution is essential for many subsurface energy applications, including subsurface storage, shale gas production, fracking, CO2 sequestration, and geothermal energy extraction. Geochemical processes in particular play a significant role in the evolution of fractures through dissolution-driven widening, fines migration, and/or fracture sealing due to precipitation. One obstacle to understanding and exploiting geochemical fracture evolution is that it is a multiscale process. However, current geochemical modeling of fractures cannot capture this multi-scale nature of geochemical and mechanical impacts on fracture evolution, and is limited to either a continuum or pore-scale representation. Conventional continuum-scale models treat fractures as preferential flow paths, with their permeability evolving as a function (often, a cubic law) of the fracture aperture. This approach has the limitation that it oversimplifies flow within the fracture in its omission of pore scale effects while also assuming well-mixed conditions. More recently, pore-scale models along with advanced characterization techniques have allowed for accurate simulations of flow and reactive transport within the pore space (Molins et al., 2014, 2015). However, these models, even with high performance computing, are currently limited in their ability to treat tractable domain sizes (Steefel et al., 2013). Thus, there is a critical need to develop an adaptive modeling capability that can account for separate properties and processes, emergent and otherwise, in the fracture and the rock matrix at different spatial scales. Here we present an adaptive modeling capability that treats geochemical impacts on fracture evolution within a single multiscale framework. Model development makes use of the high performance simulation capability, Chombo-Crunch, leveraged by high resolution characterization and experiments. The modeling framework is based on the adaptive capability in Chombo which not only enables mesh refinement, but also refinement of the model-pore scale or continuum Darcy scale-in a dynamic way such that the appropriate model is used only when and where it is needed. Explicit flux matching provides coupling betwen the scales.

Effect of Pore Pressure on Slip Failure of an Impermeable Fault: A Coupled Micro Hydro-Geomechanical Model

NASA Astrophysics Data System (ADS)

Yang, Z.; Juanes, R.

2015-12-01

The geomechanical processes associated with subsurface fluid injection/extraction is of central importance for many industrial operations related to energy and water resources. However, the mechanisms controlling the stability and slip motion of a preexisting geologic fault remain poorly understood and are critical for the assessment of seismic risk. In this work, we develop a coupled hydro-geomechanical model to investigate the effect of fluid injection induced pressure perturbation on the slip behavior of a sealing fault. The model couples single-phase flow in the pores and mechanics of the solid phase. Granular packs (see example in Fig. 1a) are numerically generated where the grains can be either bonded or not, depending on the degree of cementation. A pore network is extracted for each granular pack with pore body volumes and pore throat conductivities calculated rigorously based on geometry of the local pore space. The pore fluid pressure is solved via an explicit scheme, taking into account the effect of deformation of the solid matrix. The mechanics part of the model is solved using the discrete element method (DEM). We first test the validity of the model with regard to the classical one-dimensional consolidation problem where an analytical solution exists. We then demonstrate the ability of the coupled model to reproduce rock deformation behavior measured in triaxial laboratory tests under the influence of pore pressure. We proceed to study the fault stability in presence of a pressure discontinuity across the impermeable fault which is implemented as a plane with its intersected pore throats being deactivated and thus obstructing fluid flow (Fig. 1b, c). We focus on the onset of shear failure along preexisting faults. We discuss the fault stability criterion in light of the numerical results obtained from the DEM simulations coupled with pore fluid flow. The implication on how should faults be treated in a large-scale continuum model is also presented.

Prediction of Gas Injection Performance for Heterogeneous Reservoirs

DOE Office of Scientific and Technical Information (OSTI.GOV)

Blunt, Martin J.; Orr, Franklin M.

This report describes research carried out in the Department of Petroleum Engineering at Stanford University from September 1997 - September 1998 under the second year of a three-year grant from the Department of Energy on the "Prediction of Gas Injection Performance for Heterogeneous Reservoirs." The research effort is an integrated study of the factors affecting gas injection, from the pore scale to the field scale, and involves theoretical analysis, laboratory experiments, and numerical simulation. The original proposal described research in four areas: (1) Pore scale modeling of three phase flow in porous media; (2) Laboratory experiments and analysis of factorsmore » influencing gas injection performance at the core scale with an emphasis on the fundamentals of three phase flow; (3) Benchmark simulations of gas injection at the field scale; and (4) Development of streamline-based reservoir simulator. Each state of the research is planned to provide input and insight into the next stage, such that at the end we should have an integrated understanding of the key factors affecting field scale displacements.« less

Hierarchical tailoring of strut architecture to control permeability of additive manufactured titanium implants.

PubMed

Zhang, Z; Jones, D; Yue, S; Lee, P D; Jones, J R; Sutcliffe, C J; Jones, E

2013-10-01

Porous titanium implants are a common choice for bone augmentation. Implants for spinal fusion and repair of non-union fractures must encourage blood flow after implantation so that there is sufficient cell migration, nutrient and growth factor transport to stimulate bone ingrowth. Additive manufacturing techniques allow a large number of pore network designs. This study investigates how the design factors offered by selective laser melting technique can be used to alter the implant architecture on multiple length scales to control and even tailor the flow. Permeability is a convenient parameter that characterises flow, correlating to structure openness (interconnectivity and pore window size), tortuosity and hence flow shear rates. Using experimentally validated computational simulations, we demonstrate how additive manufacturing can be used to tailor implant properties by controlling surface roughness at a microstructual level (microns), and by altering the strut ordering and density at a mesoscopic level (millimetre). Copyright © 2013 The Authors. Published by Elsevier B.V. All rights reserved.

Pore scale modelling of electrical and hydraulic properties of a semi-consolidated sandstone under unsaturated conditions

NASA Astrophysics Data System (ADS)

Cassiani, G.; dalla, E.; Brovelli, A.; Pitea, D.; Binley, A. M.

2003-04-01

The development of reliable constitutive laws to translate geophysical properties into hydrological ones is the fundamental step for successful applications of hydrogeophysical techniques. Many such laws have been proposed and applied, particularly with regard to two types of relationships: (a) between moisture content and dielectric properties, and (b) between electrical resistivity, rock structure and water saturation. The classical Archie's law belongs to this latter category. Archie's relationship has been widely used, starting from borehole logs applications, to translate geoelectrical measurements into estimates of saturation. However, in spite of its popularity, it remains an empirical relationship, the parameters of which must be calibrated case by case, e.g. on laboratory data. Pore-scale models have been recently recognized and used as powerful tools to investigate the constitutive relations of multiphase soils from a pore-scale point of view, because they bridge the microscopic and macroscopic scales. In this project, we develop and validate a three-dimensional pore-scale method to compute electrical properties of unsaturated and saturated porous media. First we simulate a random packing of spheres [1] that obeys the grain-size distribution and porosity of an experimental porous medium system; then we simulate primary drainage with a morphological approach [2]; finally, for each state of saturation during the drainage process, we solve the electrical conduction equation within the grain structure with a new numerical model and compute the apparent electrical resistivity of the porous medium. We apply the new method to a semi-consolidated Permo-Triassic Sandstone from the UK (Sherwood Sandstone) for which both pressure-saturation (Van Genuchten) and Archie's law parameters have been measured on laboratory samples. A comparison between simulated and measured relationships has been performed.

Pore space analysis of NAPL distribution in sand-clay media

USGS Publications Warehouse

Matmon, D.; Hayden, N.J.

2003-01-01

This paper introduces a conceptual model of clays and non-aqueous phase liquids (NAPLs) at the pore scale that has been developed from a mathematical unit cell model, and direct micromodel observation and measurement of clay-containing porous media. The mathematical model uses a unit cell concept with uniform spherical grains for simulating the sand in the sand-clay matrix (???10% clay). Micromodels made with glass slides and including different clay-containing porous media were used to investigate the two clays (kaolinite and montmorillonite) and NAPL distribution within the pore space. The results were used to understand the distribution of NAPL advancing into initially saturated sand and sand-clay media, and provided a detailed analysis of the pore-scale geometry, pore size distribution, NAPL entry pressures, and the effect of clay on this geometry. Interesting NAPL saturation profiles were observed as a result of the complexity of the pore space geometry with the different packing angles and the presence of clays. The unit cell approach has applications for enhancing the mechanistic understanding and conceptualization, both visually and mathematically, of pore-scale processes such as NAPL and clay distribution. ?? 2003 Elsevier Science Ltd. All rights reserved.

Pore-scale water dynamics during drying and the impacts of structure and surface wettability

NASA Astrophysics Data System (ADS)

Cruz, Brian C.; Furrer, Jessica M.; Guo, Yi-Syuan; Dougherty, Daniel; Hinestroza, Hector F.; Hernandez, Jhoan S.; Gage, Daniel J.; Cho, Yong Ku; Shor, Leslie M.

2017-07-01

Plants and microbes secrete mucilage into soil during dry conditions, which can alter soil structure and increase contact angle. Structured soils exhibit a broad pore size distribution with many small and many large pores, and strong capillary forces in narrow pores can retain moisture in soil aggregates. Meanwhile, contact angle determines the water repellency of soils, which can result in suppressed evaporation rates. Although they are often studied independently, both structure and contact angle influence water movement, distribution, and retention in soils. Here drying experiments were conducted using soil micromodels patterned to emulate different aggregation states of a sandy loam soil. Micromodels were treated to exhibit contact angles representative of those in bulk soil (8.4° ± 1.9°) and the rhizosphere (65° ± 9.2°). Drying was simulated using a lattice Boltzmann single-component, multiphase model. In our experiments, micromodels with higher contact angle surfaces took 4 times longer to completely dry versus micromodels with lower contact angle surfaces. Microstructure influenced drying rate as a function of saturation and controlled the spatial distribution of moisture within micromodels. Lattice Boltzmann simulations accurately predicted pore-scale moisture retention patterns within micromodels with different structures and contact angles.

Effect of Dihedral Angle and Porosity on Percolating-Sealing Capacity of Texturally Equilibrated Rock Salt

NASA Astrophysics Data System (ADS)

Ghanbarzadeh, S.; Hesse, M. A.; Prodanovic, M.; Gardner, J. E.

2013-12-01

Salt deposits in sedimentary basins have long been considered to be a seal against fluid penetration. However, experimental, theoretical and field evidence suggests brine (and oil) can wet salt crystal surfaces at higher pressures and temperatures, which can form a percolating network. This network may act as flow conduits even at low porosities. The aim of this work is to investigate the effects of dihedral angle and porosity on the formation of percolating paths in different salt network lattices. However, previous studies considered only simple homogeneous and isotropic geometries. This work extends the analysis to realistic salt textures by presenting a novel numerical method to describe the texturally equilibrated pore shapes in polycrystalline rock salt and brine systems. First, a theoretical interfacial topology was formulated to minimize the interfacial surface between brine and salt. Then, the resulting nonlinear system of ordinary differential equations was solved using the Newton-Raphson method. Results show that the formation of connected fluid channels is more probable in lower dihedral angles and at higher porosities. The connectivity of the pore network is hysteretic, because the connection and disconnection at the pore throats for processes with increasing or decreasing porosities occur at different porosities. In porous media with anisotropic solids, pores initially connect in the direction of the shorter crystal axis and only at much higher porosities in the other directions. Consequently, even an infinitesimal elongation of the crystal shape can give rise to very strong anisotropy in permeability of the pore network. Also, fluid flow was simulated in the resulting pore network to calculate permeability, capillary entry pressure and velocity field. This work enabled us to investigate the opening of pore space and sealing capacity of rock salts. The obtained pore geometries determine a wide range of petrophysical properties such as permeability and capillary entry pressure. This expanded knowledge of the salt textural behavior vs. depth could also improve drilling operations in salt. Second, a series of experiments in different P-T conditions was carried out to investigate the actual shape of equilibrated channels in salt. The synthetic salt samples were scanned at the High Resolution X-ray CT Facility at the Department of Geological Science, the University of Texas at Austin with resolution in 1-6 micron range. The experimental results show both equilibrated (tubular pores) and non-equilibrated (planar features) in salt structure. Image processing was carried out by two open source software programs: ImageJ, which is a public domain Java image processing program, and 3DMA-Rock, which is a software package for quantitative analyzing of the pore space in three-dimensional X-ray computed microtomographic images of rock. We obtain medial axis and medial surface of the pore space, as well as find and characterize the corresponding pore-throat network. We also report permeability of the pore space computed using Palabos software.

Secondary water pore formation for proton transport in a ClC exchanger revealed by an atomistic molecular-dynamics simulation.

PubMed

Ko, Youn Jo; Jo, Won Ho

2010-05-19

Several prokaryotic ClC proteins have been demonstrated to function as exchangers that transport both chloride ions and protons simultaneously in opposite directions. However, the path of the proton through the ClC exchanger, and how the protein brings about the coupled movement of both ions are still unknown. In this work, we use an atomistic molecular dynamics (MD) simulation to demonstrate that a previously unknown secondary water pore is formed inside an Escherichia coli ClC exchanger. The secondary water pore is bifurcated from the chloride ion pathway at E148. From the systematic simulations, we determined that the glutamate residue exposed to the intracellular solution, E203, plays an important role as a trigger for the formation of the secondary water pore, and that the highly conserved tyrosine residue Y445 functions as a barrier that separates the proton from the chloride ion pathways. Based on our simulation results, we conclude that protons in the ClC exchanger are conducted via a water network through the secondary water pore, and we propose a new mechanism for the coupled transport of chloride ions and protons. It has been reported that several members of ClC proteins are not just channels that simply transport chloride ions across lipid bilayers; rather, they are exchangers that transport both the chloride ion and proton in opposite directions. However, the ion transit pathways and the mechanism of the coupled movement of these two ions have not yet been unveiled. In this article, we report a new finding (to our knowledge) of a water pore inside a prokaryotic ClC protein as revealed by computer simulation. This water pore is bifurcated from the putative chloride ion, and water molecules inside the new pore connect two glutamate residues that are known to be key residues for proton transport. On the basis of our simulation results, we conclude that the water wire that is formed inside the newly found pore acts as a proton pathway, which enables us to resolve many problems that could not be addressed by previous experimental studies. Copyright 2010 Biophysical Society. Published by Elsevier Inc. All rights reserved.

Visualization and prediction of supercritical CO 2 distribution in sandstones during drainage: An in situ synchrotron X-ray micro-computed tomography study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Voltolini, Marco; Kwon, Tae-Hyuk; Ajo-Franklin, Jonathan

Pore-scale distribution of supercritical CO 2 (scCO 2) exerts significant control on a variety of key hydrologic as well as geochemical processes, including residual trapping and dissolution. Despite such importance, only a small number of experiments have directly characterized the three-dimensional distribution of scCO 2 in geologic materials during the invasion (drainage) process. Here, we present a study which couples dynamic high-resolution synchrotron X-ray micro-computed tomography imaging of a scCO 2/brine system at in situ pressure/temperature conditions with quantitative pore-scale modeling to allow direct validation of a pore-scale description of scCO2 distribution. The experiment combines high-speed synchrotron radiography with tomographymore » to characterize the brine saturated sample, the scCO 2 breakthrough process, and the partially saturated state of a sandstone sample from the Domengine Formation, a regionally extensive unit within the Sacramento Basin (California, USA). The availability of a 3D dataset allowed us to examine correlations between grains and pores morphometric parameters and the actual distribution of scCO 2 in the sample, including the examination of the role of small-scale sedimentary structure on CO2 distribution. The segmented scCO 2/brine volume was also used to validate a simple computational model based on the local thickness concept, able to accurately simulate the distribution of scCO 2 after drainage. The same method was also used to simulate Hg capillary pressure curves with satisfactory results when compared to the measured ones. Finally, this predictive approach, requiring only a tomographic scan of the dry sample, proved to be an effective route for studying processes related to CO 2 invasion structure in geological samples at the pore scale.« less

Visualization and prediction of supercritical CO 2 distribution in sandstones during drainage: An in situ synchrotron X-ray micro-computed tomography study

DOE PAGES

Voltolini, Marco; Kwon, Tae-Hyuk; Ajo-Franklin, Jonathan

2017-10-21

Pore-scale distribution of supercritical CO 2 (scCO 2) exerts significant control on a variety of key hydrologic as well as geochemical processes, including residual trapping and dissolution. Despite such importance, only a small number of experiments have directly characterized the three-dimensional distribution of scCO 2 in geologic materials during the invasion (drainage) process. Here, we present a study which couples dynamic high-resolution synchrotron X-ray micro-computed tomography imaging of a scCO 2/brine system at in situ pressure/temperature conditions with quantitative pore-scale modeling to allow direct validation of a pore-scale description of scCO2 distribution. The experiment combines high-speed synchrotron radiography with tomographymore » to characterize the brine saturated sample, the scCO 2 breakthrough process, and the partially saturated state of a sandstone sample from the Domengine Formation, a regionally extensive unit within the Sacramento Basin (California, USA). The availability of a 3D dataset allowed us to examine correlations between grains and pores morphometric parameters and the actual distribution of scCO 2 in the sample, including the examination of the role of small-scale sedimentary structure on CO2 distribution. The segmented scCO 2/brine volume was also used to validate a simple computational model based on the local thickness concept, able to accurately simulate the distribution of scCO 2 after drainage. The same method was also used to simulate Hg capillary pressure curves with satisfactory results when compared to the measured ones. Finally, this predictive approach, requiring only a tomographic scan of the dry sample, proved to be an effective route for studying processes related to CO 2 invasion structure in geological samples at the pore scale.« less

The effects of wettability and trapping on relationships between interfacial area, capillary pressure and saturation in porous media: A pore-scale network modeling approach

NASA Astrophysics Data System (ADS)

Raeesi, Behrooz; Piri, Mohammad

2009-10-01

SummaryWe use a three-dimensional mixed-wet random pore-scale network model to investigate the impact of wettability and trapping on the relationship between interfacial area, capillary pressure and saturation in two-phase drainage and imbibition processes. The model is a three-dimensional network of interconnected pores and throats of various geometrical shapes. It allows multiple phases to be present in each capillary element in wetting and spreading layers, as well as occupying the center of the pore space. Two different random networks that represent the pore space in Berea and a Saudi Arabia reservoir sandstone are used in this study. We allow the wettability of the rock surfaces contacted by oil to alter after primary drainage. The model takes into account both contact angle and trapping hystereses. We model primary oil drainage and water flooding for mixed-wet conditions, and secondary oil injection for a water-wet system. The total interfacial area for pores and throats are calculated when the system is at capillary equilibrium. They include contributions from the arc menisci (AMs) between the bulk and corner fluids, and from the main terminal menisci (MTMs) between different bulk fluids. We investigate hysteresis in these relationships by performing water injection into systems of varying wettability and initial water saturation. We show that trapping and contact angle hystereses significantly affect the interfacial area. In a strongly water-wet system, a sharp increase is observed at the beginning of water flood, which shifts the area to a higher level than primary drainage. As we change the wettability of the system from strongly water-wet to strongly oil-wet, the trapped oil saturation decreases significantly. Starting water flood from intermediate water saturations, greater than the irreducible water saturation, can also affect the non-wetting phase entrapment, resulting in different interfacial area behaviors. This can increase the interfacial area significantly in oil-wet systems. A qualitative comparison of our results with the experimental data available in literature for glass beads shows, with some expected differences, an encouraging agreement. Also, our results agree well with those generated by the previously developed models.

Non-invasive quantification of hemodynamics in human choriocapillaries

NASA Astrophysics Data System (ADS)

Yu, Huidan (Whitney); Chen, Rou; An, Senyou; McDonough, James; Gelfand, Bradley; Yao, Jun

2016-11-01

The development of retinal disease is inextricably linked to defects in the choroidal blood supply. However, to date a description of the hemodynamics in the human choroidal circulation is lacking. Through high resolution choroidal vascular network mapped from immunofluorescent labeling and confocal microscopy of human cadaver donor eyes. We noninvasively quantify hemodynamics including velocity, pressure, and wall-shear stress (WSS) in choriocapillaries through mesoscale modeling and GPU-accelerated fast computation. This is the first-ever map of hemodynamic parameters (WSS, pressure, and velocity) in anatomically accurate human choroidal vasculature in health and disease. The pore scale simulation results are used to evaluate porous media models with the same porosity and boundary conditions. School of Medicine, Indiana University.

Evaporation in Capillary Porous Media at the Perfect Piston-Like Invasion Limit: Evidence of Nonlocal Equilibrium Effects

NASA Astrophysics Data System (ADS)

Attari Moghaddam, Alireza; Prat, Marc; Tsotsas, Evangelos; Kharaghani, Abdolreza

2017-12-01

The classical continuum modeling of evaporation in capillary porous media is revisited from pore network simulations of the evaporation process. The computed moisture diffusivity is characterized by a minimum corresponding to the transition between liquid and vapor transport mechanisms confirming previous interpretations. Also the study suggests an explanation for the scattering generally observed in the moisture diffusivity obtained from experimental data. The pore network simulations indicate a noticeable nonlocal equilibrium effect leading to a new interpretation of the vapor pressure-saturation relationship classically introduced to obtain the one-equation continuum model of evaporation. The latter should not be understood as a desorption isotherm as classically considered but rather as a signature of a nonlocal equilibrium effect. The main outcome of this study is therefore that nonlocal equilibrium two-equation model must be considered for improving the continuum modeling of evaporation.

Computational and Experimental Studies of Microstructure-Scale Porosity in Metallic Fuels for Improved Gas Swelling Behavior

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mllett, Paul; McDeavitt, Sean; Deo, Chaitanya

This proposal will investigate the stability of bimodal pore size distributions in metallic uranium and uranium-zirconium alloys during sintering and re-sintering annealing treatments. The project will utilize both computational and experimental approaches. The computational approach includes both Molecular Dynamics simulations to determine the self-diffusion coefficients in pure U and U-Zr alloys in single crystals, grain boundaries, and free surfaces, as well as calculations of grain boundary and free surface interfacial energies. Phase-field simulations using MOOSE will be conducted to study pore and grain structure evolution in microstructures with bimodal pore size distributions. Experiments will also be performed to validate themore » simulations, and measure the time-dependent densification of bimodal porous compacts.« less

Pore-network model of evaporation-induced salt precipitation in porous media: The effect of correlations and heterogeneity

NASA Astrophysics Data System (ADS)

Dashtian, Hassan; Shokri, Nima; Sahimi, Muhammad

2018-02-01

Salt transport and precipitation in porous media constitute a set of complex and fascinating phenomena that are of considerable interest to several important problems, ranging from storage of CO2 in geological formations, to soil fertility, and protection of pavements and roads, as well as historical monuments. The phenomena occur at the pore scale and are greatly influenced by the heterogeneity of the pore space morphology. We present a pore-network (PN) model to study the phenomena. Vapor diffusion, capillary effect at the brine-vapor interface, flow of brine, and transport of salt and its precipitation in the pores that plug the pores partially or completely are all accounted for. The drying process is modeled by the invasion percolation, while transport of salt in brine is accounted for by the convective-diffusion equation. We demonstrate that the drying patterns, the clustering and connectivity of the pore throats in which salt precipitation occurs, the saturation distribution, and the drying rate are all strongly dependent upon the pore-size distribution, the correlations among the pore sizes, and the anisotropy of the pore space caused by stratification that most natural porous media contain. In particular, if the strata are more or less parallel to the direction of injection of the gas that dries out the pore space (air, for example) and/or causes salt precipitation (CO2, for example), the drying rate increases significantly. Moreover, salt tends to precipitate in clusters of neighboring pores that are parallel to the open surface of the porous medium.

A Novel Nano/Micro-Fluidic Reactor for Evaluation of Pore-Scale Reactive Transport

NASA Astrophysics Data System (ADS)

Werth, C. J.; Alcalde, R.; Ghazvini, S.; Sanford, R. A.; Fouke, B. W.; Valocchi, A. J.

2017-12-01

The reactive transport of pollutants in groundwater can be affected by the presence of stressor chemicals, which inhibit microbial functions. The stressor can be a primary reactant (e.g., trichloroethene), a reaction product (e.g., nitrite from nitrate), or some other chemical present in groundwater (e.g., antibiotic). In this work, a novel nano/microfluidic cell was developed to examine the effect of the antibiotic ciprofloxacin on nitrate reduction coupled to lactate oxidation. The reactor contains parallel boundary channels that deliver flow and solutes on either side of a pore network. The boundary channels are separated from the pore network by one centimeter-long, one micrometer-thick walls perforated by hundreds of nanoslits. The nanoslits allow solute mass transfer from the boundary channels to the pore network, but not microbial passage. The pore network was inoculated with a pure culture of Shewanella oneidensis MR-1, and this was allowed to grow on lactate and nitrate in the presence of ciprofloxacin, all delivered through the boundary channels. Microbial growth patterns suggest inhibition from ciprofloxacin and the nitrate reduction product nitrite, and a dependence on nitrate and lactate mass transfer rates from the boundary channels. A numerical model was developed to interpret the controlling mechanisms, and results indicate cell chemotaxis also affects nitrate reduction and microbial growth. The results are broadly relevant to bioremediation efforts where one or more chemicals that inhibit microbial growth are present and inhibit pollutant degradation rates.

Extremely Scalable Spiking Neuronal Network Simulation Code: From Laptops to Exascale Computers.

PubMed

Jordan, Jakob; Ippen, Tammo; Helias, Moritz; Kitayama, Itaru; Sato, Mitsuhisa; Igarashi, Jun; Diesmann, Markus; Kunkel, Susanne

2018-01-01

State-of-the-art software tools for neuronal network simulations scale to the largest computing systems available today and enable investigations of large-scale networks of up to 10 % of the human cortex at a resolution of individual neurons and synapses. Due to an upper limit on the number of incoming connections of a single neuron, network connectivity becomes extremely sparse at this scale. To manage computational costs, simulation software ultimately targeting the brain scale needs to fully exploit this sparsity. Here we present a two-tier connection infrastructure and a framework for directed communication among compute nodes accounting for the sparsity of brain-scale networks. We demonstrate the feasibility of this approach by implementing the technology in the NEST simulation code and we investigate its performance in different scaling scenarios of typical network simulations. Our results show that the new data structures and communication scheme prepare the simulation kernel for post-petascale high-performance computing facilities without sacrificing performance in smaller systems.

Extremely Scalable Spiking Neuronal Network Simulation Code: From Laptops to Exascale Computers

PubMed Central

Jordan, Jakob; Ippen, Tammo; Helias, Moritz; Kitayama, Itaru; Sato, Mitsuhisa; Igarashi, Jun; Diesmann, Markus; Kunkel, Susanne

2018-01-01

State-of-the-art software tools for neuronal network simulations scale to the largest computing systems available today and enable investigations of large-scale networks of up to 10 % of the human cortex at a resolution of individual neurons and synapses. Due to an upper limit on the number of incoming connections of a single neuron, network connectivity becomes extremely sparse at this scale. To manage computational costs, simulation software ultimately targeting the brain scale needs to fully exploit this sparsity. Here we present a two-tier connection infrastructure and a framework for directed communication among compute nodes accounting for the sparsity of brain-scale networks. We demonstrate the feasibility of this approach by implementing the technology in the NEST simulation code and we investigate its performance in different scaling scenarios of typical network simulations. Our results show that the new data structures and communication scheme prepare the simulation kernel for post-petascale high-performance computing facilities without sacrificing performance in smaller systems. PMID:29503613

Concerted Motions Networking Pores and Distant Ferroxidase Centers Enable Bacterioferritin Function and Iron Traffic£ξ

PubMed Central

Yao, Huili; Rui, Huan; Kumar, Ritesh; Eshelman, Kate; Lovell, Scott; Battaile, Kevin P.; Im, Wonpil; Rivera, Mario

2015-01-01

X-ray crystallography, molecular dynamics (MD) simulations and biochemistry were utilized to investigate the effect of introducing hydrophobic interactions in the 4-fold (N148L and Q151L) and B-pores (D34F) of Pseudomonas aeruginosa bacterioferritin B (BfrB) on BfrB function. The structures show only local structural perturbations and confirm the anticipated hydrophobic interactions. Surprisingly, structures obtained after soaking crystals in Fe2+-containing crystallization solution revealed that although iron loads into the ferroxidase centers of the mutants, the side chains of ferroxidase ligands E51 and H130 do not reorganize to bind the iron ions, as is seen in the wt BfrB structures. Similar experiments with a double mutant (C89S/K96C) prepared to introduce changes outside the pores show competent ferroxidase centers that function akin to those in wt BfrB. MD simulations comparing wt BfrB with the D34F and N148L mutants show that the mutants exhibit significantly reduced flexibility, and reveal a network of concerted motions linking ferroxidase centers and 4-fold and B-pores, which are important for imparting ferroxidase centers in BfrB with the required flexibility to function efficiently. In agreement, the efficiency of Fe2+ oxidation and uptake of the 4-fold and B-pore mutants in solution is significantly compromised relative to wt or C89S/K96C BfrB. Finally, our structures show a large number of previously unknown iron binding sites in the interior cavity and B-pores of BfrB, which reveal in unprecedented detail conduits followed by iron and phosphate ions across the BfrB shell, as well as paths in the interior cavity that may facilitate nucleation of the iron phosphate mineral. PMID:25640193

Morphological analysis of pore size and connectivity in a thick mixed-culture biofilm.

PubMed

Rosenthal, Alex F; Griffin, James S; Wagner, Michael; Packman, Aaron I; Balogun, Oluwaseyi; Wells, George F

2018-05-19

Morphological parameters are commonly used to predict transport and metabolic kinetics in biofilms. Yet, quantification of biofilm morphology remains challenging due to imaging technology limitations and lack of robust analytical approaches. We present a novel set of imaging and image analysis techniques to estimate internal porosity, pore size distributions, and pore network connectivity to a depth of 1 mm at a resolution of 10 µm in a biofilm exhibiting both heterotrophic and nitrifying activity. Optical coherence tomography (OCT) scans revealed an extensive pore network with diameters as large as 110 µm directly connected to the biofilm surface and surrounding fluid. Thin section fluorescence in situ hybridization microscopy revealed ammonia oxidizing bacteria (AOB) distributed through the entire thickness of the biofilm. AOB were particularly concentrated in the biofilm around internal pores. Areal porosity values estimated from OCT scans were consistently lower than those estimated from multiphoton laser scanning microscopy, though the two imaging modalities showed a statistically significant correlation (r = 0.49, p<0.0001). Estimates of areal porosity were moderately sensitive to grey level threshold selection, though several automated thresholding algorithms yielded similar values to those obtained by manually thresholding performed by a panel of environmental engineering researchers (±25% relative error). These findings advance our ability to quantitatively describe the geometry of biofilm internal pore networks at length scales relevant to engineered biofilm reactors and suggest that internal pore structures provide crucial habitat for nitrifier growth. This article is protected by copyright. All rights reserved. This article is protected by copyright. All rights reserved.

Improved understanding of the relationship between hydraulic properties and streaming potentials

NASA Astrophysics Data System (ADS)

Cassiani, G.; Brovelli, A.

2009-12-01

Streaming potential (SP) measurements have been satisfactorily used in a number of recent studies as a non-invasive tool to monitor fluid movement in both the vadose and the saturated zone. SPs are generated from the coupling between two independent physical processes oc-curring at the pore-level, namely water flow and excess of ions at the negatively charged solid matrix-water interface. The intensity of the measured potentials depends on physical proper-ties of the medium, including the internal micro-geometry of the system, the charge density of the interface and the composition of the pore fluid, which affects its ionic strength, pH and redox potential. The goal of this work is to investigate whether a relationship between the intensity of the SPs and the saturated hydraulic conductivity can be identified. Both properties are - at least to some extent - dependent on the pore-size distribution and connectivity of the pores, and there-fore some degree of correlation is expected. We used a pore-scale numerical model previously developed to simulate both the bulk hydraulic conductivity and the intensity of the SPs gener-ated in a three-dimensional pore-network. The chemical-physical properties of both the inter-face (Zeta-potential) and of the aqueous phase are computed using an analytical, physically based model that has shown good agreement with experimental data. Modelling results were satisfactorily compared with experimental data, showing that the model, although simplified retains the key properties and mechanisms that control SP generation. A sensitivity analysis with respect to the key geometrical and chemical parameters was conducted to evaluate how the correlation between the two studied variables changes and to ascertain whether the bulk hydraulic conductivity can be estimated from SP measurements alone.

Pores-scale hydrodynamics in a progressively bio-clogged three-dimensional porous medium: 3D particle tracking experiments and stochastic transport modelling

NASA Astrophysics Data System (ADS)

Morales, V. L.; Carrel, M.; Dentz, M.; Derlon, N.; Morgenroth, E.; Holzner, M.

2017-12-01

Biofilms are ubiquitous bacterial communities growing in various porous media including soils, trickling and sand filters and are relevant for applications such as the degradation of pollutants for bioremediation, waste water or drinking water production purposes. By their development, biofilms dynamically change the structure of porous media, increasing the heterogeneity of the pore network and the non-Fickian or anomalous dispersion. In this work, we use an experimental approach to investigate the influence of biofilm growth on pore scale hydrodynamics and transport processes and propose a correlated continuous time random walk model capturing these observations. We perform three-dimensional particle tracking velocimetry at four different time points from 0 to 48 hours of biofilm growth. The biofilm growth notably impacts pore-scale hydrodynamics, as shown by strong increase of the average velocity and in tailing of Lagrangian velocity probability density functions. Additionally, the spatial correlation length of the flow increases substantially. This points at the formation of preferential flow pathways and stagnation zones, which ultimately leads to an increase of anomalous transport in the porous media considered, characterized by non-Fickian scaling of mean-squared displacements and non-Gaussian distributions of the displacement probability density functions. A gamma distribution provides a remarkable approximation of the bulk and the high tail of the Lagrangian pore-scale velocity magnitude, indicating a transition from a parallel pore arrangement towards a more serial one. Finally, a correlated continuous time random walk based on a stochastic relation velocity model accurately reproduces the observations and could be used to predict transport beyond the time scales accessible to the experiment.

Characterization of double continuum formulations of transport through pore-scale information

NASA Astrophysics Data System (ADS)

Porta, G.; Ceriotti, G.; Bijeljic, B.

2016-12-01

Information on pore-scale characteristics is becoming increasingly available at unprecedented levels of detail from modern visualization/data-acquisition techniques. These advancements are not completely matched by corresponding developments of operational procedures according to which we can engineer theoretical findings aiming at improving our ability to reduce the uncertainty associated with the outputs of continuum-scale models to be employed at large scales. We present here a modeling approach which rests on pore-scale information to achieve a complete characterization of a double continuum model of transport and fluid-fluid reactive processes. Our model makes full use of pore-scale velocity distributions to identify mobile and immobile regions. We do so on the basis of a pointwise (in the pore space) evaluation of the relative strength of advection and diffusion time scales, as rendered by spatially variable values of local Péclet numbers. After mobile and immobile regions are demarcated, we build a simplified unit cell which is employed as a representative proxy of the real porous domain. This model geometry is then employed to simplify the computation of the effective parameters embedded in the double continuum transport model, while retaining relevant information from the pore-scale characterization of the geometry and velocity field. We document results which illustrate the applicability of the methodology to predict transport of a passive tracer within two- and three-dimensional media upon comparison with direct pore-scale numerical simulation of transport in the same geometrical settings. We also show preliminary results about the extension of this model to fluid-fluid reactive transport processes. In this context, we focus on results obtained in two-dimensional porous systems. We discuss the impact of critical quantities required as input to our modeling approach to obtain continuum-scale outputs. We identify the key limitations of the proposed methodology and discuss its capability also in comparison with alternative approaches grounded, e.g., on nonlocal and particle-based approximations.

Flow regimes during immiscible displacement

DOE Office of Scientific and Technical Information (OSTI.GOV)

Armstrong, Ryan T.; Mcclure, James; Berrill, Mark A.

Fractional ow of immiscible phases occurs at the pore scale where grain surfaces and phases interfaces obstruct phase mobility. However, the larger scale behavior is described by a saturation-dependent phenomenological relationship called relative permeability. As a consequence, pore-scale parameters, such as phase topology and/ or geometry, and details of the flow regime cannot be directly related to Darcy-scale flow parameters. It is well understood that relative permeability is not a unique relationship of wetting-phase saturation and rather depends on the experimental conditions at which it is measured. Herein we use fast X-ray microcomputed tomography to image pore-scale phase arrangements duringmore » fractional flow and then forward simulate the flow regimes using the lattice-Boltzmann method to better understand the underlying pore-scale flow regimes and their influence on Darcy-scale parameters. We find that relative permeability is highly dependent on capillary number and that the Corey model fits the observed trends. At the pore scale, while phase topologies are continuously changing on the scale of individual pores, the Euler characteristic of the nonwetting phase (NWP) averaged over a sufficiently large field of view can describe the bulk topological characteristics; the Euler characteristic decreases with increasing capillary number resulting in an increase in relative permeability. Lastly, we quantify the fraction of NWP that flows through disconnected ganglion dynamics and demonstrate that this can be a significant fraction of the NWP flux for intermediate wetting-phase saturation. Furthermore, rate dependencies occur in our homogenous sample (without capillary end effect) and the underlying cause is attributed to ganglion flow that can significantly influence phase topology during the fractional flow of immiscible phases.« less

Flow regimes during immiscible displacement

DOE PAGES

Armstrong, Ryan T.; Mcclure, James; Berrill, Mark A.; ...

2017-02-01

Fractional ow of immiscible phases occurs at the pore scale where grain surfaces and phases interfaces obstruct phase mobility. However, the larger scale behavior is described by a saturation-dependent phenomenological relationship called relative permeability. As a consequence, pore-scale parameters, such as phase topology and/ or geometry, and details of the flow regime cannot be directly related to Darcy-scale flow parameters. It is well understood that relative permeability is not a unique relationship of wetting-phase saturation and rather depends on the experimental conditions at which it is measured. Herein we use fast X-ray microcomputed tomography to image pore-scale phase arrangements duringmore » fractional flow and then forward simulate the flow regimes using the lattice-Boltzmann method to better understand the underlying pore-scale flow regimes and their influence on Darcy-scale parameters. We find that relative permeability is highly dependent on capillary number and that the Corey model fits the observed trends. At the pore scale, while phase topologies are continuously changing on the scale of individual pores, the Euler characteristic of the nonwetting phase (NWP) averaged over a sufficiently large field of view can describe the bulk topological characteristics; the Euler characteristic decreases with increasing capillary number resulting in an increase in relative permeability. Lastly, we quantify the fraction of NWP that flows through disconnected ganglion dynamics and demonstrate that this can be a significant fraction of the NWP flux for intermediate wetting-phase saturation. Furthermore, rate dependencies occur in our homogenous sample (without capillary end effect) and the underlying cause is attributed to ganglion flow that can significantly influence phase topology during the fractional flow of immiscible phases.« less

Mechanistic principles of colloidal crystal growth by evaporation-induced convective steering.

PubMed

Brewer, Damien D; Allen, Joshua; Miller, Michael R; de Santos, Juan M; Kumar, Satish; Norris, David J; Tsapatsis, Michael; Scriven, L E

2008-12-02

We simulate evaporation-driven self-assembly of colloidal crystals using an equivalent network model. Relationships between a regular hexagonally close-packed array of hard, monodisperse spheres, the associated pore space, and selectivity mechanisms for face-centered cubic microstructure propagation are described. By accounting for contact line rearrangement and evaporation at a series of exposed menisci, the equivalent network model describes creeping flow of solvent into and through a rigid colloidal crystal. Observations concerning colloidal crystal growth are interpreted in terms of the convective steering hypothesis, which posits that solvent flow into and through the pore space of the crystal may play a major role in colloidal self-assembly. Aspects of the convective steering and deposition of high-Peclet-number rigid spherical particles at a crystal boundary are inferred from spatially resolved solvent flow into the crystal. Gradients in local flow through boundary channels were predicted due to the channels' spatial distribution relative to a pinned free surface contact line. On the basis of a uniform solvent and particle flux as the criterion for stability of a particular growth plane, these network simulations suggest the stability of a declining {311} crystal interface, a symmetry plane which exclusively propagates fcc microstructure. Network simulations of alternate crystal planes suggest preferential growth front evolution to the declining {311} interface, in consistent agreement with the proposed stability mechanism for preferential fcc microstructure propagation in convective assembly.

Molecular Simulations of Graphene-Based Electric Double-Layer Capacitors

NASA Astrophysics Data System (ADS)

Kalluri, Raja K.; Konatham, Deepthi; Striolo, Alberto

2011-03-01

Towards deploying renewable energy sources it is crucial to develop efficient and cost-effective technologies to store electricity. Traditional batteries are plagued by a number of practical problems that at present limit their widespread applicability. One possible solution is represented by electric double-layer capacitors (EDLCs). To deploy EDLCs at the large scale it is necessary to better understand how electrolytes pack and diffuse within narrow charged pores. We present here simulation results for the concentrated aqueous solutions of NaCl, CsCl, and NaI confined within charged graphene-based porous materials. We discuss how the structure of confined water, the salt concentration, the ions size, and the surface charge density determine the accumulation of electrolytes within the porous network. Our results, compared to data available for bulk systems, are critical for relating macroscopic observations to molecular-level properties of the confined working fluids. Research supported by the Department of Energy.

Connecting the molecular scale to the continuum scale for diffusion processes in smectite-rich porous media.

PubMed

Bourg, Ian C; Sposito, Garrison

2010-03-15

In this paper, we address the manner in which the continuum-scale diffusive properties of smectite-rich porous media arise from their molecular- and pore-scale features. Our starting point is a successful model of the continuum-scale apparent diffusion coefficient for water tracers and cations, which decomposes it as a sum of pore-scale terms describing diffusion in macropore and interlayer "compartments." We then apply molecular dynamics (MD) simulations to determine molecular-scale diffusion coefficients D(interlayer) of water tracers and representative cations (Na(+), Cs(+), Sr(2+)) in Na-smectite interlayers. We find that a remarkably simple expression relates D(interlayer) to the pore-scale parameter δ(nanopore) ≤ 1, a constrictivity factor that accounts for the lower mobility in interlayers as compared to macropores: δ(nanopore) = D(interlayer)/D(0), where D(0) is the diffusion coefficient in bulk liquid water. Using this scaling expression, we can accurately predict the apparent diffusion coefficients of tracers H(2)0, Na(+), Sr(2+), and Cs(+) in compacted Na-smectite-rich materials.

A novel approach to model hydraulic and electrical conductivity in fractal porous media

NASA Astrophysics Data System (ADS)

Ghanbarian, B.; Daigle, H.; Sahimi, M.

2014-12-01

Accurate prediction of conductivity in partially-saturated porous media has broad applications in various phenomena in porous media, and has been studied intensively since the 1940s by petroleum, chemical and civil engineers, and hydrologists. Many of the models developed in the past are based on the bundle of capillary tubes. In addition, pore network models have also been developed for simulating multiphase fluid flow in porous media and computing the conductivity in unsaturated porous media. In this study, we propose a novel approach using concepts from the effective-medium approximation (EMA) and percolation theory to model hydraulic and electrical conductivity in fractal porous media whose pore-size distributions exhibit power-law scaling. In our approach, the EMA, originally developed for predicting electrical conductivity of composite materials, is used to predict the effective conductivity, from complete saturation to some intermediate water content that represents a crossover point. Below the crossover water content, but still above a critical saturation (percolation threshold), a universal scaling predicted by percolation theory, a power law that expresses the dependence of the conductivity on the water content (less a critical water saturation) with an exponent of 2, is invoked to describe the effective conductivity. In order to evaluate the accuracy of the approach, experimental data were used from the literature. The predicted hydraulic conductivities for most cases are in excellent agreement with the data. In a few cases the theory underestimates the hydraulic conductivities, which correspond to porous media with very broad pore-size distribution in which the largest pore radius is more than 7 orders of magnitude greater than the smallest one. The approach is also used to predict the saturation dependence of the electrical conductivity for experiments in which capillary pressure data are available. The results indicate that the universal scaling of the electrical conductivity is valid from the percolation threshold all the way up to the complete saturation point. Our results confirm those reported previously by Ewing and Hunt (2006) who argued that the electrical conductivity should follow universal scaling over the entire range of saturation.

A level set method for determining critical curvatures for drainage and imbibition.

PubMed

Prodanović, Masa; Bryant, Steven L

2006-12-15

An accurate description of the mechanics of pore level displacement of immiscible fluids could significantly improve the predictions from pore network models of capillary pressure-saturation curves, interfacial areas and relative permeability in real porous media. If we assume quasi-static displacement, at constant pressure and surface tension, pore scale interfaces are modeled as constant mean curvature surfaces, which are not easy to calculate. Moreover, the extremely irregular geometry of natural porous media makes it difficult to evaluate surface curvature values and corresponding geometric configurations of two fluids. Finally, accounting for the topological changes of the interface, such as splitting or merging, is nontrivial. We apply the level set method for tracking and propagating interfaces in order to robustly handle topological changes and to obtain geometrically correct interfaces. We describe a simple but robust model for determining critical curvatures for throat drainage and pore imbibition. The model is set up for quasi-static displacements but it nevertheless captures both reversible and irreversible behavior (Haines jump, pore body imbibition). The pore scale grain boundary conditions are extracted from model porous media and from imaged geometries in real rocks. The method gives quantitative agreement with measurements and with other theories and computational approaches.

Pore-scale study of multiphase reactive transport in fibrous electrodes of vanadium redox flow batteries

DOE PAGES

Chen, Li; He, YaLing; Tao, Wen -Quan; ...

2017-07-21

The electrode of a vanadium redox flow battery generally is a carbon fibre-based porous medium, in which important physicochemical processes occur. In this work, pore-scale simulations are performed to study complex multiphase flow and reactive transport in the electrode by using the lattice Boltzmann method (LBM). Four hundred fibrous electrodes with different fibre diameters and porosities are reconstructed. Both the permeability and diffusivity of the reconstructed electrodes are predicted and compared with empirical relationships in the literature. Reactive surface area of the electrodes is also evaluated and it is found that existing empirical relationship overestimates the reactive surface under lowermore » porosities. Further, a pore-scale electrochemical reaction model is developed to study the effects of fibre diameter and porosity on electrolyte flow, V II/V III transport, and electrochemical reaction at the electrolyte-fibre surface. Finally, evolution of bubble cluster generated by the side reaction is studied by adopting a LB multiphase flow model. Effects of porosity, fibre diameter, gas saturation and solid surface wettability on average bubble diameter and reduction of reactive surface area due to coverage of bubbles on solid surface are investigated in detail. It is found that gas coverage ratio is always lower than that adopted in the continuum model in the literature. Furthermore, the current pore-scale studies successfully reveal the complex multiphase flow and reactive transport processes in the electrode, and the simulation results can be further upscaled to improve the accuracy of the current continuum-scale models.« less

Synthesis of pore-variable mesoporous CdS and evaluation of its photocatalytic activity in degrading methylene blue

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Wei-Min, E-mail: chm_zhangwm@ujn.edu.cn; Jiang, Yao-Quan; Cao, Xiao-Yan

2013-10-15

Graphical abstract: - Highlights: • Self-templated synthesis of tubular CdS. • Cadmium complexes of aliphatic acids sustain the network of mesoporous structures. • Aliphatic acids affect the phase composition and particle size. • Pore size and volume vary with aliphatic acids having different hydrocarbonyl. - Abstract: In this study, mesoporous CdS polycrystallites have been synthesized using aliphatic acids of hexanoic acid, octanoic acid, and oleic acid as coordinating and capping agents, respectively. The fibrous Cd–fatty acid salts act as a template to form the tubular CdS. The organic species are found to be necessary for maintaining the network of mesoporousmore » CdS. The characterization results indicate that the shorter carbon chain length in aliphatic acids favors the wurtzite phase and particle size growth the specific surface area, pore diameter and pore volume show a monotonic raise with increasing carbon chain. The photocatalytic activities of mesoporous CdS tubes exhibit much higher efficiency than those of nanosized CdS powders in decolorizing methylene blue under simulated visible light.« less

A CSF-SPH method for simulating drainage and imbibition at pore-scale resolution while tracking interfacial areas

NASA Astrophysics Data System (ADS)

Sivanesapillai, Rakulan; Falkner, Nadine; Hartmaier, Alexander; Steeb, Holger

2016-09-01

We present a conservative smoothed particle hydrodynamics (SPH) model to study the flow of multiple, immiscible fluid phases in porous media using direct pore-scale simulations. Particular focus is put on continuously tracking the evolution of interfacial areas, which are considered to be important morphological quantities affecting multiphase transport in porous media. In addition to solving the Navier-Stokes equations, the model accounts for the effects of capillarity at interfaces and contact lines. This is done by means of incorporating the governing interfacial mass and momentum balances using the continuum surface force (CSF) method, thus rendering model calibration routines unnecessary and minimizing the set of constitutive and kinematic assumptions. We address the application of boundary conditions at rigid solid surfaces and study the predictive capability of the model as well as optimal choices for numerical parameters using an extensive model validation procedure. We demonstrate the applicability of the model to simulate multiphase flows involving partial wettability, dynamic effects, large density ratios (up to 1000), large viscosity ratios (up to 100), as well as fragmentation and coalescence of fluid phases. The model is used to study the evolution of fluid-fluid interfacial areas during saturation-controlled primary drainage and main imbibition of heterogeneous pore spaces at low capillary numbers. A variety of pore-scale effects, such as wetting phase entrapment and fragmentation due to snap-off, are observed. Specific fluid-fluid interfacial area is observed to monotonically increase during primary drainage and hysteretic effects are apparent during main imbibition.

Finite volume solution for two-phase flow in a straight capillary

NASA Astrophysics Data System (ADS)

Yelkhovsky, Alexander; Pinczewski, W. Val

2018-04-01

The problem of two-phase flow in straight capillaries of polygonal cross section displays many of the dynamic characteristics of rapid interfacial motions associated with pore-scale displacements in porous media. Fluid inertia is known to be important in these displacements but is usually ignored in network models commonly used to predict macroscopic flow properties. This study presents a numerical model for two-phase flow which describes the spatial and temporal evolution of the interface between the fluids. The model is based on an averaged Navier-Stokes equation and is shown to be successful in predicting the complex dynamics of both capillary rise in round capillaries and imbibition along the corners of polygonal capillaries. The model can form the basis for more realistic network models which capture the effect of capillary, viscous, and inertial forces on pore-scale interfacial dynamics and consequent macroscopic flow properties.

Pore-Scale Investigation on Stress-Dependent Characteristics of Granular Packs and Their Impact on Multiphase Fluid Distribution

NASA Astrophysics Data System (ADS)

Torrealba, V.; Karpyn, Z.; Yoon, H.; Hart, D. B.; Klise, K. A.

2013-12-01

The pore-scale dynamics that govern multiphase flow under variable stress conditions are not well understood. This lack of fundamental understanding limits our ability to quantitatively predict multiphase flow and fluid distributions in natural geologic systems. In this research, we focus on pore-scale, single and multiphase flow properties that impact displacement mechanisms and residual trapping of non-wetting phase under varying stress conditions. X-ray micro-tomography is used to image pore structures and distribution of wetting and non-wetting fluids in water-wet synthetic granular packs, under dynamic load. Micro-tomography images are also used to determine structural features such as medial axis, surface area, and pore body and throat distribution; while the corresponding transport properties are determined from Lattice-Boltzmann simulations performed on lattice replicas of the imaged specimens. Results are used to investigate how inter-granular deformation mechanisms affect fluid displacement and residual trapping at the pore-scale. This will improve our understanding of the dynamic interaction of mechanical deformation and fluid flow during enhanced oil recovery and geologic CO2 sequestration. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

Simulation of gas flow in micro-porous media with the regularized lattice Boltzmann method

DOE PAGES

Wang, Junjian; Kang, Qinjun; Wang, Yuzhu; ...

2017-06-01

One primary challenge for prediction of gas flow in the unconventional gas reservoir at the pore-scale such as shale and tight gas reservoirs is the geometric complexity of the micro-porous media. In this paper, a regularized multiple-relaxation-time (MRT) lattice Boltzmann (LB) model is applied to analyze gas flow in 2-dimensional micro-porous medium reconstructed by quartet structure generation set (QSGS) on pore-scale. In this paper, the velocity distribution inside the porous structure is presented and analyzed, and the effects of the porosity and specific surface area on the rarefied gas flow and apparent permeability are examined and investigated. The simulation resultsmore » indicate that the gas exhibits different flow behaviours at various pressure conditions and the gas permeability is strongly related to the pressure. Finally, the increased porosity or the decreased specific surface area leads to the increase of the gas apparent permeability, and the gas flow is more sensitive to the pore morphological properties at low-pressure conditions.« less

Simulation of gas flow in micro-porous media with the regularized lattice Boltzmann method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Junjian; Kang, Qinjun; Wang, Yuzhu

One primary challenge for prediction of gas flow in the unconventional gas reservoir at the pore-scale such as shale and tight gas reservoirs is the geometric complexity of the micro-porous media. In this paper, a regularized multiple-relaxation-time (MRT) lattice Boltzmann (LB) model is applied to analyze gas flow in 2-dimensional micro-porous medium reconstructed by quartet structure generation set (QSGS) on pore-scale. In this paper, the velocity distribution inside the porous structure is presented and analyzed, and the effects of the porosity and specific surface area on the rarefied gas flow and apparent permeability are examined and investigated. The simulation resultsmore » indicate that the gas exhibits different flow behaviours at various pressure conditions and the gas permeability is strongly related to the pressure. Finally, the increased porosity or the decreased specific surface area leads to the increase of the gas apparent permeability, and the gas flow is more sensitive to the pore morphological properties at low-pressure conditions.« less

Reversible Self-Actuated Thermo-Responsive Pore Membrane

PubMed Central

Park, Younggeun; Gutierrez, Maria Paz; Lee, Luke P.

2016-01-01

Smart membranes, which can selectively control the transfer of light, air, humidity and temperature, are important to achieve indoor climate regulation. Even though reversible self-actuation of smart membranes is desirable in large-scale, reversible self-regulation remains challenging. Specifically, reversible 100% opening/closing of pore actuation showing accurate responsiveness, reproducibility and structural flexibility, including uniform structure assembly, is currently very difficult. Here, we report a reversible, thermo-responsive self-activated pore membrane that achieves opening and closing of pores. The reversible, self-actuated thermo-responsive pore membrane was fabricated with hybrid materials of poly (N-isopropylacrylamide), (PNIPAM) within polytetrafluoroethylene (PTFE) to form a multi-dimensional pore array. Using Multiphysics simulation of heat transfer and structural mechanics based on finite element analysis, we demonstrated that pore opening and closing dynamics can be self-activated at environmentally relevant temperatures. Temperature cycle characterizations of the pore structure revealed 100% opening ratio at T = 40 °C and 0% opening ratio at T = 20 °C. The flexibility of the membrane showed an accurate temperature-responsive function at a maximum bending angle of 45°. Addressing the importance of self-regulation, this reversible self-actuated thermo-responsive pore membrane will advance the development of future large-scale smart membranes needed for sustainable indoor climate control. PMID:27991563

Reversible Self-Actuated Thermo-Responsive Pore Membrane

NASA Astrophysics Data System (ADS)

Park, Younggeun; Gutierrez, Maria Paz; Lee, Luke P.

2016-12-01

Smart membranes, which can selectively control the transfer of light, air, humidity and temperature, are important to achieve indoor climate regulation. Even though reversible self-actuation of smart membranes is desirable in large-scale, reversible self-regulation remains challenging. Specifically, reversible 100% opening/closing of pore actuation showing accurate responsiveness, reproducibility and structural flexibility, including uniform structure assembly, is currently very difficult. Here, we report a reversible, thermo-responsive self-activated pore membrane that achieves opening and closing of pores. The reversible, self-actuated thermo-responsive pore membrane was fabricated with hybrid materials of poly (N-isopropylacrylamide), (PNIPAM) within polytetrafluoroethylene (PTFE) to form a multi-dimensional pore array. Using Multiphysics simulation of heat transfer and structural mechanics based on finite element analysis, we demonstrated that pore opening and closing dynamics can be self-activated at environmentally relevant temperatures. Temperature cycle characterizations of the pore structure revealed 100% opening ratio at T = 40 °C and 0% opening ratio at T = 20 °C. The flexibility of the membrane showed an accurate temperature-responsive function at a maximum bending angle of 45°. Addressing the importance of self-regulation, this reversible self-actuated thermo-responsive pore membrane will advance the development of future large-scale smart membranes needed for sustainable indoor climate control.

Spiking neural network simulation: memory-optimal synaptic event scheduling.

PubMed

Stewart, Robert D; Gurney, Kevin N

2011-06-01

Spiking neural network simulations incorporating variable transmission delays require synaptic events to be scheduled prior to delivery. Conventional methods have memory requirements that scale with the total number of synapses in a network. We introduce novel scheduling algorithms for both discrete and continuous event delivery, where the memory requirement scales instead with the number of neurons. Superior algorithmic performance is demonstrated using large-scale, benchmarking network simulations.

Improved Characterization and Modeling of Tight Oil Formations for CO 2 Enhanced Oil Recovery Potential and Storage Capacity Estimation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sorensen, James; Smith, Steven; Kurz, Bethany

Tight oil formations such as those in the Bakken petroleum system are known to hold hundreds of billions of barrels of oil in place; however, the primary recovery factor for these plays is typically less than 10%. Tight oil formations, including the Bakken Formation, therefore, may be attractive candidates for enhanced oil recovery (EOR) using CO 2. Multiphase fluid behavior and flow in fluid-rich shales can vary substantially depending on the size of pore throats, and properties such as fluid viscosity and density are much different in nanoscale pores than in macroscale pores. Thus it is critical to understand themore » nature and distribution of nano-, micro-, and macroscale pores and fracture networks. To address these issues, the Energy & Environmental Research Center (EERC) has been conducting a research program entitled “Improved Characterization and Modeling of Tight Oil Formations for CO 2 Enhanced Oil Recovery Potential and Storage Capacity Estimation.” The objectives of the project are 1) the use of advanced characterization methods to better understand and quantify the petrophysical and geomechanical factors that control CO 2 and oil mobility within tight oil formation samples, 2) the determination of CO 2 permeation and oil extraction rates in tight reservoir rocks and organic-rich shales of the Bakken, and 3) the integration of the laboratory-based CO 2 permeation and oil extraction data and the characterization data into geologic models and dynamic simulations to develop predictions of CO 2 storage resource and EOR in the Bakken tight oil formation. A combination of standard and advanced petrophysical characterization techniques were applied to characterize samples of Bakken Formation tight reservoir rock and shales from multiple wells. Techniques included advanced computer tomography (CT) imaging, scanning electron microscopy (SEM) techniques, whole-core and micro x-ray CT imaging, field emission (FE) SEM, and focused ion beam (FIB) SEM. Selected samples were also analyzed for geomechanical properties. X-ray CT imaging yielded information on the occurrence of fractures, bedding planes, fossils, and bioturbation in core, as well as data on bulk density and photoelectric factor logs, which were used to interpret porosity, organic content, and mineralogy. FESEM was used for characterization of nano- and microscale features, including nanoscale pore visualization and micropore and pore throat mineralogy. FIBSEM yielded micro- to nanoscale visualization of fracture networks, porosity and pore-size distribution, connected versus isolated porosity, and distribution of organics. Results from the characterization activities provide insight on nanoscale fracture properties, pore throat mineralogy and connectivity, rock matrix characteristics, mineralogy, and organic content. Laboratory experiments demonstrated that CO 2 can permeate the tight matrix of Bakken shale and nonshale reservoir samples and mobilize oil from those samples. Geologic models were created at scales ranging from the core plug to the reservoir, and dynamic simulations were conducted. The data from the characterization and laboratory-based activities were integrated into modeling research activities to determine the fundamental mechanisms controlling fluid transport in the Bakken, which support EOR scheme design and estimation of CO 2 storage potential in tight oil formations. Simulation results suggest a CO 2 storage resource estimate range of 169 million to 1.5 billion tonnes for the Bakken in North Dakota, possibly resulting in 1.8 billion to 16 billion barrels of incremental oil.« less

Simulating dispersion in porous media and the influence of segmentation on stagnancy in carbonates

NASA Astrophysics Data System (ADS)

Gray, F.; Cen, J.; Shah, S. M.; Crawshaw, J. P.; Boek, E. S.

2016-11-01

Understanding the transport of chemical components in porous media is fundamentally important to many reservoir processes such as contaminant transport and reactive flows involved in CO2 sequestration. Carbonate rocks in particular present difficulties for pore-scale simulations because they contain large amounts of sub-micron porosity. In this work, we introduce a new hybrid simulation model to calculate hydrodynamic dispersion in pore-scale images of real porous media and use this to elucidate the origins and behaviour of stagnant zones arising in transport simulations using micro-CT images of carbonates. For this purpose a stochastic particle model for simulating the transport of a solute is coupled to a Lattice-Boltzmann algorithm to calculate the flow field. The particle method incorporates second order spatial and temporal resolution to resolve finer features of the domain. We demonstrate how dispersion coefficients can be accurately obtained in capillaries, where corresponding analytical solutions are available, even when these are resolved to just a few lattice units. Then we compute molecular displacement distributions for pore-spaces of varying complexity: a pack of beads; a Bentheimer sandstone; and a Portland carbonate. Our calculated propagator distributions are compared directly with recent experimental PFG-NMR propagator distributions (Scheven et al., 2005; Mitchell et al., 2008), the latter excluding spin relaxation mechanisms. We observe that the calculated transport propagators can be quantitatively compared with the experimental distribution, provided that spin relaxations in the experiment are excluded, and good agreement is found for both the sandstone and the carbonate. However, due to the absence of explicit micro-porosity from the carbonate pore space image used for flow field simulations we note that there are fundamental differences in the physical origins of the stagnant zones for micro-porous rocks between simulation and experiment. We show that for a given micro-CT image of a carbonate, small variations in the parameters chosen for the segmentation process lead to different amounts of stagnancy which diffuse away at different rates. Finally, we use a filtering method to show that this is due to the presence of spurious isolated pores which arise from the segmentation process and suggest an approach to overcome this limitation.

Investigating Hydrophilic Pores in Model Lipid Bilayers Using Molecular Simulations: Correlating Bilayer Properties with Pore-Formation Thermodynamics.

PubMed

Hu, Yuan; Sinha, Sudipta Kumar; Patel, Sandeep

2015-06-23

Cell-penetrating and antimicrobial peptides show a remarkable ability to translocate across physiological membranes. Along with factors such as electric-potential-induced perturbations of membrane structure and surface tension effects, experiments invoke porelike membrane configurations during the solute transfer process into vesicles and cells. The initiation and formation of pores are associated with a nontrivial free-energy cost, thus necessitating a consideration of the factors associated with pore formation and the attendant free energies. Because of experimental and modeling challenges related to the long time scales of the translocation process, we use umbrella sampling molecular dynamics simulations with a lipid-density-based order parameter to investigate membrane-pore-formation free energy employing Martini coarse-grained models. We investigate structure and thermodynamic features of the pore in 18 lipids spanning a range of headgroups, charge states, acyl chain lengths, and saturation. We probe the dependence of pore-formation barriers on the area per lipid, lipid bilayer thickness, and membrane bending rigidities in three different lipid classes. The pore-formation free energy in pure bilayers and peptide translocating scenarios are significantly coupled with bilayer thickness. Thicker bilayers require more reversible work to create pores. The pore-formation free energy is higher in peptide-lipid systems than in peptide-free lipid systems due to penalties to maintain the solvation of charged hydrophilic solutes within the membrane environment.

A Unified Multi-scale Model for Cross-Scale Evaluation and Integration of Hydrological and Biogeochemical Processes

NASA Astrophysics Data System (ADS)

Liu, C.; Yang, X.; Bailey, V. L.; Bond-Lamberty, B. P.; Hinkle, C.

2013-12-01

Mathematical representations of hydrological and biogeochemical processes in soil, plant, aquatic, and atmospheric systems vary with scale. Process-rich models are typically used to describe hydrological and biogeochemical processes at the pore and small scales, while empirical, correlation approaches are often used at the watershed and regional scales. A major challenge for multi-scale modeling is that water flow, biogeochemical processes, and reactive transport are described using different physical laws and/or expressions at the different scales. For example, the flow is governed by the Navier-Stokes equations at the pore-scale in soils, by the Darcy law in soil columns and aquifer, and by the Navier-Stokes equations again in open water bodies (ponds, lake, river) and atmosphere surface layer. This research explores whether the physical laws at the different scales and in different physical domains can be unified to form a unified multi-scale model (UMSM) to systematically investigate the cross-scale, cross-domain behavior of fundamental processes at different scales. This presentation will discuss our research on the concept, mathematical equations, and numerical execution of the UMSM. Three-dimensional, multi-scale hydrological processes at the Disney Wilderness Preservation (DWP) site, Florida will be used as an example for demonstrating the application of the UMSM. In this research, the UMSM was used to simulate hydrological processes in rooting zones at the pore and small scales including water migration in soils under saturated and unsaturated conditions, root-induced hydrological redistribution, and role of rooting zone biogeochemical properties (e.g., root exudates and microbial mucilage) on water storage and wetting/draining. The small scale simulation results were used to estimate effective water retention properties in soil columns that were superimposed on the bulk soil water retention properties at the DWP site. The UMSM parameterized from smaller scale simulations were then used to simulate coupled flow and moisture migration in soils in saturated and unsaturated zones, surface and groundwater exchange, and surface water flow in streams and lakes at the DWP site under dynamic precipitation conditions. Laboratory measurements of soil hydrological and biogeochemical properties are used to parameterize the UMSM at the small scales, and field measurements are used to evaluate the UMSM.

Macroscopic modeling of heat and water vapor transfer with phase change in dry snow based on an upscaling method: Influence of air convection

NASA Astrophysics Data System (ADS)

Calonne, N.; Geindreau, C.; Flin, F.

2015-12-01

At the microscopic scale, i.e., pore scale, dry snow metamorphism is mainly driven by the heat and water vapor transfer and the sublimation-deposition process at the ice-air interface. Up to now, the description of these phenomena at the macroscopic scale, i.e., snow layer scale, in the snowpack models has been proposed in a phenomenological way. Here we used an upscaling method, namely, the homogenization of multiple-scale expansions, to derive theoretically the macroscopic equivalent modeling of heat and vapor transfer through a snow layer from the physics at the pore scale. The physical phenomena under consideration are steady state air flow, heat transfer by conduction and convection, water vapor transfer by diffusion and convection, and phase change (sublimation and deposition). We derived three different macroscopic models depending on the intensity of the air flow considered at the pore scale, i.e., on the order of magnitude of the pore Reynolds number and the Péclet numbers: (A) pure diffusion, (B) diffusion and moderate convection (Darcy's law), and (C) strong convection (nonlinear flow). The formulation of the models includes the exact expression of the macroscopic properties (effective thermal conductivity, effective vapor diffusion coefficient, and intrinsic permeability) and of the macroscopic source terms of heat and vapor arising from the phase change at the pore scale. Such definitions can be used to compute macroscopic snow properties from 3-D descriptions of snow microstructures. Finally, we illustrated the precision and the robustness of the proposed macroscopic models through 2-D numerical simulations.

Pore-scale investigation on the response of heterotrophic respiration to moisture conditions in heterogeneous soils

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yan, Zhifeng; Liu, Chongxuan; Todd-Brown, Katherine E.

The relationship between microbial respiration rate and soil moisture content is an important property for understanding and predicting soil organic carbon degradation, CO 2 production and emission, and their subsequent effects on climate change. This paper reports a pore-scale modeling study to investigate the response of heterotrophic respiration to moisture conditions in soils and to evaluate various factors that affect this response. X-ray computed tomography was used to derive soil pore structures, which were then used for pore-scale model investigation. The pore-scale results were then averaged to calculate the effective respiration rates as a function of water content in soils.more » The calculated effective respiration rate first increases and then decreases with increasing soil water content, showing a maximum respiration rate at water saturation degree of 0.75 that is consistent with field and laboratory observations. The relationship between the respiration rate and moisture content is affected by various factors, including pore-scale organic carbon bioavailability, the rate of oxygen delivery, soil pore structure and physical heterogeneity, soil clay content, and microbial drought resistivity. Simulations also illustrates that a larger fraction of CO 2 produced from microbial respiration can be accumulated inside soil cores under higher saturation conditions, implying that CO 2 flux measured on the top of soil cores may underestimate or overestimate true soil respiration rates under dynamic moisture conditions. Overall, this study provides mechanistic insights into the soil respiration response to the change in moisture conditions, and reveals a complex relationship between heterotrophic microbial respiration rate and moisture content in soils that is affected by various hydrological, geochemical, and biophysical factors.« less

A pore-network model for foam formation and propagation in porous media

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kharabaf, H.; Yortsos, Y.C.

1996-12-31

We present a pore-network model, based on a pores-and-throats representation of the porous medium, to simulate the generation and mobilization of foams in porous media. The model allows for various parameters or processes, empirically treated in current models, to be quantified and interpreted. Contrary to previous works, we also consider a dynamic (invasion) in addition to a static process. We focus on the properties of the displacement, the onset of foam flow and mobilization, the foam texture and the sweep efficiencies obtained. The model simulates an invasion process, in which gas invades a porous medium occupied by a surfactant solution.more » The controlling parameter is the snap-off probability, which in turn determines the foam quality for various size distributions of pores and throats. For the front to advance, the applied pressure gradient needs to be sufficiently high to displace a series of lamellae along a minimum capillary resistance (threshold) path. We determine this path using a novel algorithm. The fraction of the flowing lamellae, X{sub f} (and, consequently, the fraction of the trapped lamellae, X{sub f}) which are currently empirical, are also calculated. The model allows the delineation of conditions tinder which high-quality (strong) or low-quality (weak) foams form. In either case, the sweep efficiencies in displacements in various media are calculated. In particular, the invasion by foam of low permeability layers during injection in a heterogeneous system is demonstrated.« less

The Impact of the Flow Field Heterogeneity and of the Injection Rate on the Effective Reaction Rates in Carbonates: a Study at the Pore Scale

NASA Astrophysics Data System (ADS)

Nunes, J. P. P.; Bijeljic, B.; Blunt, M. J.

2015-12-01

Carbonate rocks are notoriously difficult to characterize. Their abrupt facies variations give rise to drastic changes in the petrophysical properties of the reservoir. Such heterogeneity, when further associated with variations in rock mineralogy due to diagenetic processes, result in a challenging scenario to model from the pore to the field scale. Micro-CT imaging is one of the most promising technologies to characterize porous rocks. The understanding at the pore scale of reactive and non-reactive transport is being pushed forward by recent developments in both imaging capability - 3D images with resolution of a few microns - and in modeling techniques - flow simulations in giga-cell models. We will present a particle-based method capable of predicting the evolution of petrophysical properties of carbonate cores subjected to CO2 injection at reservoir conditions (i.e. high pressures and temperatures). Reactive flow is simulated directly on the voxels of high resolution micro-CT images of rocks. Reactants are tracked using a semi-analytical streamline tracing algorithm and rock-fluid interaction is controlled by the diffusive flux of particles from the pores to the grains. We study the impact of the flow field heterogeneity and of the injection rate on the sample-averaged (i.e. effective) reaction rate of calcite dissolution in three rocks of increasing complexity: a beadpack, an oolitic limestone and a bioclastic limestone. We show how decreases in the overall dissolution rate depend on both the complexity of the pore space and also on the flow rate. This occurs even in chemically homogenous rocks. Our results suggest that the large differences observed between laboratory and field scale rates could, in part, be explained by the inhomogeneity in the flow field at the pore scale and the consequent transport-limited flux of reactants at the solid surface. Our results give valuable insight into the processes governing carbonate dissolution and provide a starting point to the refinement of upscaling techniques for reactive flows. Potential impacts for reservoir development and monitoring will also be discussed.

Pore-scale Simulation and Imaging of Multi-phase Flow and Transport in Porous Media (Invited)

NASA Astrophysics Data System (ADS)

Crawshaw, J.; Welch, N.; Daher, I.; Yang, J.; Shah, S.; Grey, F.; Boek, E.

2013-12-01

We combine multi-scale imaging and computer simulation of multi-phase flow and reactive transport in rock samples to enhance our fundamental understanding of long term CO2 storage in rock formations. The imaging techniques include Confocal Laser Scanning Microscopy (CLSM), micro-CT and medical CT scanning, with spatial resolutions ranging from sub-micron to mm respectively. First, we report a new sample preparation technique to study micro-porosity in carbonates using CLSM in 3 dimensions. Second, we use micro-CT scanning to generate high resolution 3D pore space images of carbonate and cap rock samples. In addition, we employ micro-CT to image the processes of evaporation in fractures and cap rock degradation due to exposure to CO2 flow. Third, we use medical CT scanning to image spontaneous imbibition in carbonate rock samples. Our imaging studies are complemented by computer simulations of multi-phase flow and transport, using the 3D pore space images obtained from the scanning experiments. We have developed a massively parallel lattice-Boltzmann (LB) code to calculate the single phase flow field in these pore space images. The resulting flow fields are then used to calculate hydrodynamic dispersion using a novel scheme to predict probability distributions for molecular displacements using the LB method and a streamline algorithm, modified for optimal solid boundary conditions. We calculate solute transport on pore-space images of rock cores with increasing degree of heterogeneity: a bead pack, Bentheimer sandstone and Portland carbonate. We observe that for homogeneous rock samples, such as bead packs, the displacement distribution remains Gaussian with time increasing. In the more heterogeneous rocks, on the other hand, the displacement distribution develops a stagnant part. We observe that the fraction of trapped solute increases from the beadpack (0 %) to Bentheimer sandstone (1.5 %) to Portland carbonate (8.1 %), in excellent agreement with PFG-NMR experiments. We then use our preferred multi-phase model to directly calculate flow in pore space images of two different sandstones and observe excellent agreement with experimental relative permeabilities. Also we calculate cluster size distributions in good agreement with experimental studies. Our analysis shows that the simulations are able to predict both multi-phase flow and transport properties directly on large 3D pore space images of real rocks. Pore space images, left and velocity distributions, right (Yang and Boek, 2013)

Atomistic Structure of Mineral Nano-aggregates from Simulated Compaction and Dewatering.

PubMed

Ho, Tuan Anh; Greathouse, Jeffery A; Wang, Yifeng; Criscenti, Louise J

2017-11-10

The porosity of clay aggregates is an important property governing chemical reactions and fluid flow in low-permeability geologic formations and clay-based engineered barrier systems. Pore spaces in clays include interlayer and interparticle pores. Under compaction and dewatering, the size and geometry of such pore spaces may vary significantly (sub-nanometer to microns) depending on ambient physical and chemical conditions. Here we report a molecular dynamics simulation method to construct a complex and realistic clay-like nanoparticle aggregate with interparticle pores and grain boundaries. The model structure is then used to investigate the effect of dewatering and water content on micro-porosity of the aggregates. The results suggest that slow dewatering would create more compact aggregates compared to fast dewatering. Furthermore, the amount of water present in the aggregates strongly affects the particle-particle interactions and hence the aggregate structure. Detailed analyses of particle-particle and water-particle interactions provide a molecular-scale view of porosity and texture development of the aggregates. The simulation method developed here may also aid in modeling the synthesis of nanostructured materials through self-assembly of nanoparticles.

Atomistic Structure of Mineral Nano-aggregates from Simulated Compaction and Dewatering

DOE PAGES

Ho, Tuan Anh; Greathouse, Jeffery A.; Wang, Yifeng; ...

2017-11-10

The porosity of clay aggregates is an important property governing chemical reactions and fluid flow in low-permeability geologic formations and clay-based engineered barrier systems. Pore spaces in clays include interlayer and interparticle pores. Under compaction and dewatering, the size and geometry of such pore spaces may vary significantly (sub-nanometer to microns) depending on ambient physical and chemical conditions. Here we report a molecular dynamics simulation method to construct a complex and realistic clay-like nanoparticle aggregate with interparticle pores and grain boundaries. The model structure is then used to investigate the effect of dewatering and water content on micro-porosity of themore » aggregates. The results suggest that slow dewatering would create more compact aggregates compared to fast dewatering. Furthermore, the amount of water present in the aggregates strongly affects the particle-particle interactions and hence the aggregate structure. Detailed analyses of particle-particle and water-particle interactions provide a molecular-scale view of porosity and texture development of the aggregates. The simulation method developed here may also aid in modeling the synthesis of nanostructured materials through self-assembly of nanoparticles.« less

Catchment organisation, free energy dynamics and network control on critical zone water flows

NASA Astrophysics Data System (ADS)

Zehe, E.; Ehret, U.; Kleidon, A.; Jackisch, C.; Scherer, U.; Blume, T.

2012-04-01

From a functional point of view the catchment system is compiled by patterns of permeable and less permeable textural elements - soils and mother rock. Theses textural elements provide a mechanical stabile matrix for growth of terrestrial biota and soil formation. They furthermore organize subsurface storage of water against gravity, dissolved nutrients and heat. Storage against gravity is only possible because water acts as wetting fluid and is thus attracted by capillary forces in the pores space. Capillarity increases non-linearly with decreasing pore size and is zero at local saturation. The pore size distribution of a soil is thus characteristic of its capability to store water against losses such as drainage, evaporation and root extraction and at the same time a fingerprint of the work that has been performed by physical, chemical and biological processes to weather solid mother rock and form a soil. A strong spatial covariance of soil hydraulic properties within the same soil type is due to a fingerprint of strong spatial organization at small scales. Spatial organization at the hillslope scale implies the existence of a typical soil catena i.e. that hillslopes exhibit the same/ downslope sequence of different soils types. Textural storage elements are separated by strikingly self-similar network like structures, we name them flow structures. These flow structures are created in a self-reinforcing manner by work performed either by biota like earth worms and plant roots or by dissipative processes such as soil cracking and water/fluvial erosion. Regardless of their different origin connected flow structures exhibit a highly similar functioning and similar characteristics: they allow for high mass flows at small driving potential gradients because specific flow resistance along the network is continuously very small. This implies temporal stability even during small extremes, due to the small amount of local momentum dissipation per unit mass flow, as well as that these flow structures organize and dominate flows of water, dissolved matter and sediments during rainfall driven conditions at various scales: - Surface connected vertical flow structures of anecic worm burrows or soil cracks organize and dominated vertical flows at the plot scale - this is usually referred to as preferential flow; - Rill networks at the soil surface organise and dominate hillslope scale overland flow response and sediment yields; - Subsurface pipe networks at the bedrock interface organize and dominate hillslope scale lateral subsurface water and tracer flows; - The river net organizes and dominates flows of water, dissolved matter and sediments to the catchment outlet and finally across continental gradients to the sea. Fundamental progress with respect to the parameterization of hydrological models, subscale flow networks and to understand the adaptation of hydro-geo ecosystems to change could be achieved by discovering principles that govern the organization of catchments flow networks in particular at least during steady state conditions. This insight has inspired various scientists to suggest principles for organization of ecosystems, landscapes and flow networks; as Bejans constructural law, Minimum Energy Expenditure , Maximum Entropy Production. In line with these studies we suggest that a thermodynamic/energetic treatment of the catchment is might be a key for understanding the underlying principles that govern organisation of flow and transport. Our approach is to employ a) physically based hydrological model that address at least all the relevant hydrological processes in the critical zone in a coupled way, behavioural representations of the observed organisation of flow structures and textural elements, that are consistent with observations in two well investigated research catchments and have been tested against distributed observations of soil moisture and catchment scale discharge; to simulate the full concert of hydrological processes using the behavioural system architecture and small perturbations and compare them with respect to their efficiency to dissipate free energy which is equivalent to produce entropy. The study will present the underlying theory and discuss simulation results with respect to the following core hypotheses: H1: A macro scale configuration of a hydro-geo-ecosystem, is in stationary non equilibrium closer to a functional optimum as other possible configurations, if it "dissipates" more of the available free energy to maintain the stationary cycles that redistribute and export mass and energy within/from the system. This implies (I1) that the system approaches faster a dynamic equilibrium state characterised by a minimum in free energy, and less free energy from persistent gradients is available to perform work in the system. H2: Macroscopically connected flow networks enhance redistribution of mass against macroscale gradients and thus dissipation of free energy, because they minimise local energy dissipation per unit mass flow along the flow path. This implies (I2) mechanic stability of the flow network, of the textural storage elements and thus of the entire system against frequent disturbances under stationary conditions.

Pore pressure control on faulting behavior in a block-gouge system

NASA Astrophysics Data System (ADS)

Yang, Z.; Juanes, R.

2016-12-01

Pore fluid pressure in a fault zone can be altered by natural processes (e.g., mineral dehydration and thermal pressurization) and industrial operations involving subsurface fluid injection/extraction for the development of energy and water resources. However, the effect of pore pressure change on the stability and slip motion of a preexisting geologic fault remain poorly understood; yet they are critical for the assessment of seismic risk. In this work, we develop a micromechanical model to investigate the effect of pore pressure on faulting behavior. The model couples pore network fluid flow and mechanics of the solid grains. We conceptualize the fault zone as a gouge layer sandwiched between two blocks; the block material is represented by a group of contact-bonded grains and the gouge is composed of unbonded grains. A pore network is extracted from the particulate pack of the block-gouge system with pore body volumes and pore throat conductivities calculated rigorously based on the geometry of the local pore space. Pore fluid exerts pressure force onto the grains, the motion of which is solved using the discrete element method (DEM). The model updates the pore network regularly in response to deformation of the solid matrix. We study the fault stability in the presence of a pressure inhomogeneity (gradient) across the gouge layer, and compare it with the case of homogeneous pore pressure. We consider both normal and thrust faulting scenarios with a focus on the onset of shear failure along the block-gouge interfaces. Numerical simulations show that the slip behavior is characterized by intermittent dynamics, which is evident in the number of slipping contacts at the block-gouge interfaces and the total kinetic energy of the gouge particles. Numerical results also show that, for the case of pressure inhomogeneity, the onset of slip occurs earlier for the side with higher pressure, and that this onset appears to be controlled by the maximum pressure of both sides of the fault. We conclude that the stability of the fault should be evaluated separately for both sides of the gouge layer, a result that sheds new light on the use of the effective stress principle and the Coulomb failure criterion in evaluating the stability of a complex fault zone.

A characterization of the coupled evolution of grain fabric and pore space using complex networks: Pore connectivity and optimized flows in the presence of shear bands

NASA Astrophysics Data System (ADS)

Russell, Scott; Walker, David M.; Tordesillas, Antoinette

2016-03-01

A framework for the multiscale characterization of the coupled evolution of the solid grain fabric and its associated pore space in dense granular media is developed. In this framework, a pseudo-dual graph transformation of the grain contact network produces a graph of pores which can be readily interpreted as a pore space network. Survivability, a new metric succinctly summarizing the connectivity of the solid grain and pore space networks, measures material robustness. The size distribution and the connectivity of pores can be characterized quantitatively through various network properties. Assortativity characterizes the pore space with respect to the parity of the number of particles enclosing the pore. Multiscale clusters of odd parity versus even parity contact cycles alternate spatially along the shear band: these represent, respectively, local jamming and unjamming regions that continually switch positions in time throughout the failure regime. Optimal paths, established using network shortest paths in favor of large pores, provide clues on preferential paths for interstitial matter transport. In systems with higher rolling resistance at contacts, less tortuous shortest paths thread through larger pores in shear bands. Notably the structural patterns uncovered in the pore space suggest that more robust models of interstitial pore flow through deforming granular systems require a proper consideration of the evolution of in situ shear band and fracture patterns - not just globally, but also inside these localized failure zones.

Pore network properties of sandstones in a fault damage zone

NASA Astrophysics Data System (ADS)

Bossennec, Claire; Géraud, Yves; Moretti, Isabelle; Mattioni, Luca; Stemmelen, Didier

2018-05-01

The understanding of fluid flow in faulted sandstones is based on a wide range of techniques. These depend on the multi-method determination of petrological and structural features, porous network properties and both spatial and temporal variations and interactions of these features. The question of the multi-parameter analysis on fluid flow controlling properties is addressed for an outcrop damage zone in the hanging wall of a normal fault zone on the western border of the Upper Rhine Graben, affecting the Buntsandstein Group (Early Triassic). Diagenetic processes may alter the original pore type and geometry in fractured and faulted sandstones. Therefore, these may control the ultimate porosity and permeability of the damage zone. The classical model of evolution of hydraulic properties with distance from the major fault core is nuanced here. The hydraulic behavior of the rock media is better described by a pluri-scale model including: 1) The grain scale, where the hydraulic properties are controlled by sedimentary features, the distance from the fracture, and the impact of diagenetic processes. These result in the ultimate porous network characteristics observed. 2) A larger scale, where the structural position and characteristics (density, connectivity) of the fracture corridors are strongly correlated with both geo-mechanical and hydraulic properties within the damage zone.

Visualizing and Quantifying Pore Scale Fluid Flow Processes With X-ray Microtomography

NASA Astrophysics Data System (ADS)

Wildenschild, D.; Hopmans, J. W.; Vaz, C. M.; Rivers, M. L.

2001-05-01

When using mathematical models based on Darcy's law it is often necessary to simplify geometry, physics or both and the capillary bundle-of-tubes approach neglects a fundamentally important characteristic of porous solids, namely interconnectedness of the pore space. New approaches to pore-scale modeling that arrange capillary tubes in two- or three-dimensional pore space have been and are still under development: Network models generally represent the pore space by spheres while the pore throats are usually represented by cylinders or conical shapes. Lattice Boltzmann approaches numerically solve the Navier-Stokes equations in a realistic microscopically disordered geometry, which offers the ability to study the microphysical basis of macroscopic flow without the need for a simplified geometry or physics. In addition to these developments in numerical modeling techniques, new theories have proposed that interfacial area should be considered as a primary variable in modeling of a multi-phase flow system. In the wake of this progress emerges an increasing need for new ways of evaluating pore-scale models, and for techniques that can resolve and quantify phase interfaces in porous media. The mechanisms operating at the pore-scale cannot be measured with traditional experimental techniques, however x-ray computerized microtomography (CMT) provides non-invasive observation of, for instance, changing fluid phase content and distribution on the pore scale. Interfacial areas have thus far been measured indirectly, but with the advances in high-resolution imaging using CMT it is possible to track interfacial area and curvature as a function of phase saturation or capillary pressure. We present results obtained at the synchrotron-based microtomography facility (GSECARS, sector 13) at the Advanced Photon Source at Argonne National Laboratory. Cylindrical sand samples of either 6 or 1.5 mm diameter were scanned at different stages of drainage and for varying boundary conditions. A significant difference in fluid saturation and phase distribution was observed for different drainage conditions, clearly showing preferential flow and a dependence on the applied flow rate. For the 1.5 mm sample individual pores and water/air interfaces could be resolved and quantified using image analysis techniques. Use of the Advanced Photon Source was supported by the U.S. Department of Energy, Basic Energy Sciences, Office of Science, under Contract No. W-31-109-Eng-38.

Bead-Based Microfluidic Sediment Analogues: Fabrication and Colloid Transport.

PubMed

Guo, Yang; Huang, Jingwei; Xiao, Feng; Yin, Xiaolong; Chun, Jaehun; Um, Wooyong; Neeves, Keith B; Wu, Ning

2016-09-13

Mobile colloids can act as carriers for low-solubility contaminants in the environment. However, the dominant mechanism for this colloid-facilitated transport of chemicals is unclear. Therefore, we developed a bead-based microfluidic platform of sediment analogues and measured both single and population transport of model colloids. The porous medium is assembled through a bead-by-bead injection method. This approach has the versatility to build both electrostatically homogeneous and heterogeneous media at the pore scale. A T-junction at the exit also allowed for encapsulation and enumeration of colloids effluent at single particle resolution to give population dynamics. Tortuosity calculated from pore-scale trajectory analysis and its comparison with lattice Boltzmann simulations revealed that transport of colloids was influenced by the size exclusion effect. The porous media packed by positively and negatively charged beads into two layers showed distinctive colloidal particle retention and significant remobilization and re-adsorption of particles during water flushing. We demonstrated the potential of our method to fabricate porous media with surface heterogeneities at the pore scale. With both single and population dynamics measurement, our platform has the potential to connect pore-scale and macroscale colloid transport on a lab scale and to quantify the impact of grain surface heterogeneities that are natural in the subsurface environment.

A phase-field lattice Boltzmann model for simulating multiphase flows in porous media: Application and comparison to experiments of CO2 sequestration at pore scale

NASA Astrophysics Data System (ADS)

Fakhari, Abbas; Li, Yaofa; Bolster, Diogo; Christensen, Kenneth T.

2018-04-01

We implement a phase-field based lattice-Boltzmann (LB) method for numerical simulation of multiphase flows in heterogeneous porous media at pore scales with wettability effects. The present method can handle large density and viscosity ratios, pertinent to many practical problems. As a practical application, we study multiphase flow in a micromodel representative of CO2 invading a water-saturated porous medium at reservoir conditions, both numerically and experimentally. We focus on two flow cases with (i) a crossover from capillary fingering to viscous fingering at a relatively small capillary number, and (ii) viscous fingering at a relatively moderate capillary number. Qualitative and quantitative comparisons are made between numerical results and experimental data for temporal and spatial CO2 saturation profiles, and good agreement is found. In particular, a correlation analysis shows that any differences between simulations and results are comparable to intra-experimental differences from replicate experiments. A key conclusion of this work is that system behavior is highly sensitive to boundary conditions, particularly inlet and outlet ones. We finish with a discussion on small-scale flow features, such as the emergence of strong recirculation zones as well as flow in which the residual phase is trapped, including a close look at the detailed formation of a water cone. Overall, the proposed model yields useful information, such as the spatiotemporal evolution of the CO2 front and instantaneous velocity fields, which are valuable for understanding the mechanisms of CO2 infiltration at the pore scale.

Experimental and Numerical Observations of Hydrate Reformation during Depressurization in a Core-Scale Reactor

DOE Office of Scientific and Technical Information (OSTI.GOV)

Seol, Yongkoo; Myshakin, Evgeniy

2011-01-01

Gas hydrate has been predicted to reform around a wellbore during depressurization-based gas production from gas hydrate-bearing reservoirs. This process has an adverse effect on gas production rates and it requires time and sometimes special measures to resume gas flow to producing wells. Due to lack of applicable field data, laboratory scale experiments remain a valuable source of information to study hydrate reformation. In this work, we report laboratory experiments and complementary numerical simulations executed to investigate the hydrate reformation phenomenon. Gas production from a pressure vessel filled with hydrate-bearing sand was induced by depressurization with and without heat fluxmore » through the boundaries. Hydrate decomposition was monitored with a medical X-ray CT scanner and pressure and temperature measurements. CT images of the hydrate-bearing sample were processed to provide 3-dimensional data of heterogeneous porosity and phase saturations suitable for numerical simulations. In the experiments, gas hydrate reformation was observed only in the case of no-heat supply from surroundings, a finding consistent with numerical simulation. By allowing gas production on either side of the core, numerical simulations showed that initial hydrate distribution patterns affect gas distribution and flow inside the sample. This is a direct consequence of the heterogeneous pore network resulting in varying hydraulic properties of the hydrate-bearing sediment.« less

The Pore-scale modeling of multiphase flows in reservoir rocks using the lattice Boltzmann method

NASA Astrophysics Data System (ADS)

Mu, Y.; Baldwin, C. H.; Toelke, J.; Grader, A.

2011-12-01

Digital rock physics (DRP) is a new technology to compute the physical and fluid flow properties of reservoir rocks. In this approach, pore scale images of the porous rock are obtained and processed to create highly accurate 3D digital rock sample, and then the rock properties are evaluated by advanced numerical methods at the pore scale. Ingrain's DRP technology is a breakthrough for oil and gas companies that need large volumes of accurate results faster than the current special core analysis (SCAL) laboratories can normally deliver. In this work, we compute the multiphase fluid flow properties of 3D digital rocks using D3Q19 immiscible LBM with two relaxation times (TRT). For efficient implementation on GPU, we improved and reformulated color-gradient model proposed by Gunstensen and Rothmann. Furthermore, we only use one-lattice with the sparse data structure: only allocate memory for pore nodes on GPU. We achieved more than 100 million fluid lattice updates per second (MFLUPS) for two-phase LBM on single Fermi-GPU and high parallel efficiency on Multi-GPUs. We present and discuss our simulation results of important two-phase fluid flow properties, such as capillary pressure and relative permeabilities. We also investigate the effects of resolution and wettability on multiphase flows. Comparison of direct measurement results with the LBM-based simulations shows practical ability of DRP to predict two-phase flow properties of reservoir rock.

Determining Representative Elementary Volume For Multiple Petrophysical Parameters using a Convex Hull Analysis of Digital Rock Data

NASA Astrophysics Data System (ADS)

Shah, S.; Gray, F.; Yang, J.; Crawshaw, J.; Boek, E.

2016-12-01

Advances in 3D pore-scale imaging and computational methods have allowed an exceptionally detailed quantitative and qualitative analysis of the fluid flow in complex porous media. A fundamental problem in pore-scale imaging and modelling is how to represent and model the range of scales encountered in porous media, starting from the smallest pore spaces. In this study, a novel method is presented for determining the representative elementary volume (REV) of a rock for several parameters simultaneously. We calculate the two main macroscopic petrophysical parameters, porosity and single-phase permeability, using micro CT imaging and Lattice Boltzmann (LB) simulations for 14 different porous media, including sandpacks, sandstones and carbonates. The concept of the `Convex Hull' is then applied to calculate the REV for both parameters simultaneously using a plot of the area of the convex hull as a function of the sub-volume, capturing the different scales of heterogeneity from the pore-scale imaging. The results also show that the area of the convex hull (for well-chosen parameters such as the log of the permeability and the porosity) decays exponentially with sub-sample size suggesting a computationally efficient way to determine the system size needed to calculate the parameters to high accuracy (small convex hull area). Finally we propose using a characteristic length such as the pore size to choose an efficient absolute voxel size for the numerical rock.

Dual pore-connectivity and flow-paths affect shale hydrocarbon production

NASA Astrophysics Data System (ADS)

Hayman, N. W.; Daigle, H.; Kelly, E. D.; Milliken, K. L.; Jiang, H.

2016-12-01

Aided with integrated characterization approaches of droplet contact angle measurement, mercury intrusion capillary pressure, low-pressure gas physisorption, scanning electron microscopy, and small angle neutron scattering, we have systematically studied how pore connectivity and wettability are associated with mineral and organic matter phases of shales (Barnett, Bakken, Eagle Ford), as well as their influence on macroscopic fluid flow and hydrocarbon movement, from the following complementary tests: vacuum saturation with vacuum-pulling on dry shale followed with tracer introduction and high-pressure intrusion, tracer diffusion into fluid-saturated shale, fluid and tracer imbibition into partially-saturated shale, and Wood's metal intrusion followed with imaging and elemental mapping. The first three tests use tracer-bearing fluids (hydrophilic API brine and hydrophobic n-decane) fluids with a suite of wettability tracers of different sizes and reactivities developed in our laboratory. These innovative and integrated approaches indicate a Dalmatian wettability behavior at a scale of microns, limited connectivity (<500 microns from shale sample edge) shale pores, and disparity of well-connected hydrophobic pore network ( 10 nm) and sparsely connected hydrophilic pore systems (>50-100 nm), which is linked to the steep initial decline and low overall recovery because of the limited connection of hydrocarbon molecules in the shale matrix to the stimulated fracture network.

Monitoring of stainless-steel slag carbonation using X-ray computed microtomography.

PubMed

Boone, Marijn A; Nielsen, Peter; De Kock, Tim; Boone, Matthieu N; Quaghebeur, Mieke; Cnudde, Veerle

2014-01-01

Steel production is one of the largest contributors to industrial CO2 emissions. This industry also generates large amounts of solid byproducts, such as slag and sludge. In this study, fine grained stainless-steel slag (SSS) is valorized to produce compacts with high compressive strength without the use of a hydraulic binder. This carbonation process is investigated on a pore-scale level to identify how the mineral phases in the SSS react with CO2, where carbonates are formed, and what the impact of these changes is on the pore network of the carbonated SSS compact. In addition to conventional research techniques, high-resolution X-ray computed tomography (HRXCT) is applied to visualize and quantify the changes in situ during the carbonation process. The results show that carbonates mainly precipitate at grain contacts and in capillary pores and this precipitation has little effect on the connectivity of the pore space. This paper also demonstrates the use of a custom-designed polymer reaction cell that allows in situ HRXCT analysis of the carbonation process. This shows the distribution and influence of water and CO2 in the pore network on the carbonate precipitation and, thus, the influence on the compressive strength development of the waste material.

Dual pore-connectivity and flow-paths affect shale hydrocarbon production

NASA Astrophysics Data System (ADS)

Hu, Q.; Barber, T.; Zhang, Y.; Md Golam, K.

2017-12-01

Aided with integrated characterization approaches of droplet contact angle measurement, mercury intrusion capillary pressure, low-pressure gas physisorption, scanning electron microscopy, and small angle neutron scattering, we have systematically studied how pore connectivity and wettability are associated with mineral and organic matter phases of shales (Barnett, Bakken, Eagle Ford), as well as their influence on macroscopic fluid flow and hydrocarbon movement, from the following complementary tests: vacuum saturation with vacuum-pulling on dry shale followed with tracer introduction and high-pressure intrusion, tracer diffusion into fluid-saturated shale, fluid and tracer imbibition into partially-saturated shale, and Wood's metal intrusion followed with imaging and elemental mapping. The first three tests use tracer-bearing fluids (hydrophilic API brine and hydrophobic n-decane) fluids with a suite of wettability tracers of different sizes and reactivities developed in our laboratory. These innovative and integrated approaches indicate a Dalmatian wettability behavior at a scale of microns, limited connectivity (<500 microns from shale sample edge) shale pores, and disparity of well-connected hydrophobic pore network ( 10 nm) and sparsely connected hydrophilic pore systems (>50-100 nm), which is linked to the steep initial decline and low overall recovery because of the limited connection of hydrocarbon molecules in the shale matrix to the stimulated fracture network.

The phenotype of cancer cell invasion controlled by fibril diameter and pore size of 3D collagen networks.

PubMed

Sapudom, Jiranuwat; Rubner, Stefan; Martin, Steve; Kurth, Tony; Riedel, Stefanie; Mierke, Claudia T; Pompe, Tilo

2015-06-01

The behavior of cancer cells is strongly influenced by the properties of extracellular microenvironments, including topology, mechanics and composition. As topological and mechanical properties of the extracellular matrix are hard to access and control for in-depth studies of underlying mechanisms in vivo, defined biomimetic in vitro models are needed. Herein we show, how pore size and fibril diameter of collagen I networks distinctively regulate cancer cell morphology and invasion. Three-dimensional collagen I matrices with a tight control of pore size, fibril diameter and stiffness were reconstituted by adjustment of concentration and pH value during matrix reconstitution. At first, a detailed analysis of topology and mechanics of matrices using confocal laser scanning microscopy, image analysis tools and force spectroscopy indicate pore size and not fibril diameter as the major determinant of matrix elasticity. Secondly, by using two different breast cancer cell lines (MDA-MB-231 and MCF-7), we demonstrate collagen fibril diameter--and not pore size--to primarily regulate cell morphology, cluster formation and invasion. Invasiveness increased and clustering decreased with increasing fibril diameter for both, the highly invasive MDA-MB-231 cells with mesenchymal migratory phenotype and the MCF-7 cells with amoeboid migratory phenotype. As this behavior was independent of overall pore size, matrix elasticity is shown to be not the major determinant of the cell characteristics. Our work emphasizes the complex relationship between structural-mechanical properties of the extracellular matrix and invasive behavior of cancer cells. It suggests a correlation of migratory and invasive phenotype of cancer cells in dependence on topological and mechanical features of the length scale of single fibrils and not on coarse-grained network properties. Copyright © 2015 Elsevier Ltd. All rights reserved.

Local X-ray Computed Tomography Imaging for Mineralogical and Pore Characterization

NASA Astrophysics Data System (ADS)

Mills, G.; Willson, C. S.

2015-12-01

Sample size, material properties and image resolution are all tradeoffs that must be considered when imaging porous media samples with X-ray computed tomography. In many natural and engineered samples, pore and throat sizes span several orders of magnitude and are often correlated with the material composition. Local tomography is a nondestructive technique that images a subvolume, within a larger specimen, at high resolution and uses low-resolution tomography data from the larger specimen to reduce reconstruction error. The high-resolution, subvolume data can be used to extract important fine-scale properties but, due to the additional noise associated with the truncated dataset, it makes segmentation of different materials and mineral phases a challenge. The low-resolution data of a larger specimen is typically of much higher-quality making material characterization much easier. In addition, the imaging of a larger domain, allows for mm-scale bulk properties and heterogeneities to be determined. In this research, a 7 mm diameter and ~15 mm in length sandstone core was scanned twice. The first scan was performed to cover the entire diameter and length of the specimen at an image voxel resolution of 4.1 μm. The second scan was performed on a subvolume, ~1.3 mm in length and ~2.1 mm in diameter, at an image voxel resolution of 1.08 μm. After image processing and segmentation, the pore network structure and mineralogical features were extracted from the low-resolution dataset. Due to the noise in the truncated high-resolution dataset, several image processing approaches were applied prior to image segmentation and extraction of the pore network structure and mineralogy. Results from the different truncated tomography segmented data sets are compared to each other to evaluate the potential of each approach in identifying the different solid phases from the original 16 bit data set. The truncated tomography segmented data sets were also compared to the whole-core tomography segmented data set in two ways: (1) assessment of the porosity and pore size distribution at different scales; and (2) comparison of the mineralogical composition and distribution. Finally, registration of the two datasets will be used to show how the pore structure and mineralogy details at the two scales can be used to supplement each other.

Pore-scale modeling of moving contact line problems in immiscible two-phase flow

NASA Astrophysics Data System (ADS)

Kucala, Alec; Noble, David; Martinez, Mario

2016-11-01

Accurate modeling of moving contact line (MCL) problems is imperative in predicting capillary pressure vs. saturation curves, permeability, and preferential flow paths for a variety of applications, including geological carbon storage (GCS) and enhanced oil recovery (EOR). Here, we present a model for the moving contact line using pore-scale computational fluid dynamics (CFD) which solves the full, time-dependent Navier-Stokes equations using the Galerkin finite-element method. The MCL is modeled as a surface traction force proportional to the surface tension, dependent on the static properties of the immiscible fluid/solid system. We present a variety of verification test cases for simple two- and three-dimensional geometries to validate the current model, including threshold pressure predictions in flows through pore-throats for a variety of wetting angles. Simulations involving more complex geometries are also presented to be used in future simulations for GCS and EOR problems. Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

A molecular dynamics study of the pores formed by Escherichia coli OmpF porin in a fully hydrated palmitoyloleoylphosphatidylcholine bilayer.

PubMed

Tieleman, D P; Berendsen, H J

1998-06-01

In this paper we study the properties of pores formed by OmpF porin from Escherichia coli, based on a molecular dynamics simulation of the OmpF trimer, 318 palmitoyl-oleoyl-phosphatidylethanolamine lipids, 27 Na+ ions, and 12,992 water molecules. After equilibration and a nanosecond production run, the OmpF trimer exhibits a C-alpha root mean square deviation from the crystal structure of 0.23 nm and a stable secondary structure. No evidence is found for large-scale motions of the L3 loop. We investigate the pore dimensions, conductance, and the properties of water inside the pore. This water forms a complicated pattern, even when averaged over 1 ns of simulation time. Around the pore constriction zone the water dipoles are highly structured in the plane of the membrane, oriented by the strong transversal electric field. In addition, there is a net orientation along the pore axis pointing from the extracellular to the intracellular side of the bilayer. The diffusion coefficients of water inside the pore are greatly reduced compared to bulk. We compare our results to results from model pores (Breed et al., 1996. Biophys. J. 70:1 643-1 661; Sansom et al. 1997. Biophys. J. 73:2404-241 5) and discuss implications for further theoretical work.

Pore-scale modeling of Capillary Penetration of Wetting Liquid into 3D Fibrous Media: A Critical Examination of Equivalent Capillary Concept

NASA Astrophysics Data System (ADS)

Palakurthi, Nikhil Kumar; Ghia, Urmila; Comer, Ken

2013-11-01

Capillary penetration of liquid through fibrous porous media is important in many applications such as printing, drug delivery patches, sanitary wipes, and performance fabrics. Historically, capillary transport (with a distinct liquid propagating front) in porous media is modeled using capillary-bundle theory. However, it is not clear if the capillary model (Washburn equation) describes the fluid transport in porous media accurately, as it assumes uniformity of pore sizes in the porous medium. The present work investigates the limitations of the applicability of the capillary model by studying liquid penetration through virtual fibrous media with uniform and non-uniform pore-sizes. For the non-uniform-pore fibrous medium, the effective capillary radius of the fibrous medium was estimated from the pore-size distribution curve. Liquid penetration into the 3D virtual fibrous medium at micro-scale was simulated using OpenFOAM, and the numerical results were compared with the Washburn-equation capillary-model predictions. Preliminary results show that the Washburn equation over-predicts the height rise in the early stages (purely inertial and visco-inertial stages) of capillary transport.

Simulating Pre-Asymptotic, Non-Fickian Transport Although Doing Simple Random Walks - Supported By Empirical Pore-Scale Velocity Distributions and Memory Effects

NASA Astrophysics Data System (ADS)

Most, S.; Jia, N.; Bijeljic, B.; Nowak, W.

2016-12-01

Pre-asymptotic characteristics are almost ubiquitous when analyzing solute transport processes in porous media. These pre-asymptotic aspects are caused by spatial coherence in the velocity field and by its heterogeneity. For the Lagrangian perspective of particle displacements, the causes of pre-asymptotic, non-Fickian transport are skewed velocity distribution, statistical dependencies between subsequent increments of particle positions (memory) and dependence between the x, y and z-components of particle increments. Valid simulation frameworks should account for these factors. We propose a particle tracking random walk (PTRW) simulation technique that can use empirical pore-space velocity distributions as input, enforces memory between subsequent random walk steps, and considers cross dependence. Thus, it is able to simulate pre-asymptotic non-Fickian transport phenomena. Our PTRW framework contains an advection/dispersion term plus a diffusion term. The advection/dispersion term produces time-series of particle increments from the velocity CDFs. These time series are equipped with memory by enforcing that the CDF values of subsequent velocities change only slightly. The latter is achieved through a random walk on the axis of CDF values between 0 and 1. The virtual diffusion coefficient for that random walk is our only fitting parameter. Cross-dependence can be enforced by constraining the random walk to certain combinations of CDF values between the three velocity components in x, y and z. We will show that this modelling framework is capable of simulating non-Fickian transport by comparison with a pore-scale transport simulation and we analyze the approach to asymptotic behavior.

Anisotropy estimation of compacted municipal solid waste using pressurized vertical well liquids injection.

PubMed

Singh, Karamjit; Kadambala, Ravi; Jain, Pradeep; Xu, Qiyong; Townsend, Timothy G

2014-06-01

Waste hydraulic conductivity and anisotropy represent two important parameters controlling fluid movement in landfills, and thus are the key inputs in design methods where predictions of moisture movement are necessary. Although municipal waste hydraulic conductivity has been estimated in multiple laboratory and field studies, measurements of anisotropy, particularly at full scale, are rare, even though landfilled municipal waste is generally understood to be anisotropic. Measurements from a buried liquids injection well surrounded by pressure transducers at a full-scale landfill in Florida were collected and examined to provide an estimate of in-situ waste anisotropy. Liquids injection was performed at a constant pressure and the resulting pore pressures in the surrounding waste were monitored. Numerical fluid flow modeling was employed to simulate the pore pressures expected to occur under the conditions operated. Nine different simulations were performed at three different lateral hydraulic conductivity values and three different anisotropy values. Measured flowrate and pore pressures collected from conditions of approximate steady state were compared with the simulation results to assess the range of anisotropies. The results support that compacted municipal waste in landfills is anisotropic, provide anisotropy estimates greater than previous measurements, and suggest that anisotropy decreases with landfill depth. © The Author(s) 2014.

Localized reactive flow in carbonate rocks: Core-flood experiments and network simulations

NASA Astrophysics Data System (ADS)

Wang, Haoyue; Bernabé, Yves; Mok, Ulrich; Evans, Brian

2016-11-01

We conducted four core-flood experiments on samples of a micritic, reef limestone from Abu Dhabi under conditions of constant flow rate. The pore fluid was water in equilibrium with CO2, which, because of its lowered pH, is chemically reactive with the limestone. Flow rates were between 0.03 and 0.1 mL/min. The difference between up and downstream pore pressures dropped to final values ≪1 MPa over periods of 3-18 h. Scanning electron microscope and microtomography imaging of the starting material showed that the limestone is mostly calcite and lacks connected macroporosity and that the prevailing pores are few microns large. During each experiment, a wormhole formed by localized dissolution, an observation consistent with the decreases in pressure head between the up and downstream reservoirs. Moreover, we numerically modeled the changes in permeability during the experiments. We devised a network approach that separated the pore space into competing subnetworks of pipes. Thus, the problem was framed as a competition of flow of the reactive fluid among the adversary subnetworks. The precondition for localization within certain time is that the leading subnetwork rapidly becomes more transmissible than its competitors. This novel model successfully simulated features of the shape of the wormhole as it grew from few to about 100 µm, matched the pressure history patterns, and yielded the correct order of magnitude of the breakthrough time. Finally, we systematically studied the impact of changing the statistical parameters of the subnetworks. Larger mean radius and spatial correlation of the leading subnetwork led to faster localization.

Physics Applied to Oil and Gas Exploration

NASA Astrophysics Data System (ADS)

Schwartz, Larry

2002-03-01

Problems involving transport in porous media are of interest throughout the fields of petroleum exploration and environmental monitoring and remediation. The systems being studied can vary in size from centimeter scale rock or soil samples to kilometer scale reservoirs and aquifers. Clearly, the smaller the sample the more easily can the medium's structure and composition be characterized, and the better defined are the associated experimental and theoretical modeling problems. The study of transport in such geological systems is then similar to corresponding problems in the study of other heterogeneous systems such as polymer gels, catalytic beds and cementitious materials. The defining characteristic of porous media is that they are comprised of two percolating interconnected channels, the solid and pore networks. Transport processes of interest in such systems typically involve the flow of electrical current, viscous fluids or fine grained particles. A closely related phenomena, nuclear magnetic resonance (NMR), is controlled by diffusion in the pore network. Also of interest is the highly non-linear character of the stress-strain response of granular porous media. We will review the development of two and three dimensional model porous media, and will outline the calculation of their physical properties. We will also discuss the direct measurement of the pore structure by synchrotron X-ray microtomography.

Lab and Pore-Scale Study of Low Permeable Soils Diffusional Tortuosity

NASA Astrophysics Data System (ADS)

Lekhov, V.; Pozdniakov, S. P.; Denisova, L.

2016-12-01

Diffusion plays important role in contaminant spreading in low permeable units. The effective diffusion coefficient of saturated porous medium depends on this coefficient in water, porosity and structural parameter of porous space - tortuosity. Theoretical models of relationship between porosity and diffusional tortuosity are usually derived for conceptual granular models of medium filled by solid particles of simple geometry. These models usually do not represent soils with complex microstructure. The empirical models, like as Archie's law, based on the experimental electrical conductivity data are mostly useful for practical applications. Such models contain empirical parameters that should be defined experimentally for given soil type. In this work, we compared tortuosity values obtained in lab-scale diffusional experiments and pore scale diffusion simulation for the studied soil microstructure and exanimated relationship between tortuosity and porosity. Samples for the study were taken from borehole cores of low-permeable silt-clay formation. Using the samples of 50 cm3 we performed lab scale diffusional experiments and estimated the lab-scale tortuosity. Next using these samples we studied the microstructure with X-ray microtomograph. Shooting performed on undisturbed microsamples of size 1,53 mm with a resolution ×300 (10243 vox). After binarization of each obtained 3-D structure, its spatial correlation analysis was performed. This analysis showed that the spatial correlation scale of the indicator variogram is considerably smaller than microsample length. Then there was the numerical simulation of the Laplace equation with binary coefficients for each microsamples. The total number of simulations at the finite-difference grid of 1753 cells was 3500. As a result the effective diffusion coefficient, tortuosity and porosity values were obtained for all studied microsamples. The results were analyzed in the form of graph of tortuosity versus porosity. The 6 experimental tortuosity values well agree with pore-scale simulations falling in the general pattern that shows nonlinear decreasing of tortuosity with decreasing of porosity. Fitting this graph by Archie model we found exponent value in the range between 1,8 and 2,4. This work was supported by RFBR via grant 14-05-00409.

Development of a closed pore insulation material

NASA Technical Reports Server (NTRS)

Tobin, A.; Feldman, C.; Russak, M.; Reichman, J.

1973-01-01

A closed pore ceramic foam insulation material (CPI) has been developed that offers possibilities for use as a reusable external heat shield for the NASA manned space shuttle. The outstanding characteristics of CPI are: (1) negligible water absorption due to a noninterconnecting network of cells; (2) high emittance at room and elevated temperature; (3) ability to survive at least 10 simulated reentry cycles to 1500 K using radiant heat lamps to simulate the reentry heat fluxes; (4) ability to survive, with no change in properties or appearance, at least 10 simulated plasma arc jet cycles to 1500 K (with the exception of some stress cracks induced either by the unduly severe nature of the initial arc splash heating pulse or by improper mechanical holding of the specimen in the test fixture); (5) strength (flexure); and (6) a low thermal conductivity throughout the temperature range of interest for the space shuttle.

Direct Numerical Simulation of Liquid Transport Through Fibrous Porous Media

NASA Astrophysics Data System (ADS)

Palakurthi, Nikhil Kumar

Fluid flow through fibrous media occurs in many industrial processes, including, but not limited, to fuel cell technology, drug delivery patches, sanitary products, textile reinforcement, filtration, heat exchangers, and performance fabrics. Understanding the physical processes involved in fluid flow through fibrous media is essential for their characterization as well as for the optimization and development of new products. Macroscopic porous-media equations require constitutive relations, which account for the physical processes occurring at the micro-scale, to predict liquid transport at the macro-scale. In this study, micro-scale simulations were conducted using conventional computational fluid dynamics (CFD) technique (finite-volume method) to determine the macroscopic constitutive relations. The first part of this thesis deals with the single-phase flow in fibrous media, following which multi-phase flow through fibrous media was studied. Darcy permeability is an important parameter that characterizes creeping flow through a fibrous porous medium. It has a complex dependence on the medium's properties such as fibers' in-plane and through-plane orientation, diameter, aspect ratio, curvature, and porosity. A suite of 3D virtual fibrous structures with a wide range of geometric properties were constructed, and the permeability values of the structures were calculated by solving the 3D incompressible Navier-Stokes equations. The through-plane permeability was found to be a function of only the fiber diameter, the fibers' through-plane orientation, and the porosity of the medium. The numerical results were used to extend a permeability-porosity relation, developed in literature for 3D isotropic fibrous media, to a wide range of fibers' through-plane orientations. In applications where rate of capillary penetration is important, characterization of porous media usually involves determination of either the effective pore radius from capillary penetration experiments or a representative pore radius (R50) from pore-size distribution data. The relationship between effective and representative pore radii was studied by performing direct simulations of capillary penetration of a wetting liquid using a finite-volume-based volume-of-fluid (VOF) method. The simulated unidirectional liquid penetration through fibrous media followed Lucas-Washburn kinetics (L ˜ t1/2), except during the initial stages, which are dominated by inertial forces. Even though fluid properties and contact angle were kept constant in the simulations, the effective pore radii were found to be quite different from the representative radii. It can be concluded that the differences between effective and representative pore radii did not arise from contact angle variations. The unsaturated flow through fibrous media at the macro-scale is typically described using Richard's equation which requires constitutive relations: capillary pressure and permeability as a function of liquid saturation. In the present study, the quasi-static capillary pressure-saturation (P c-S) relationship for the primary drainage in a 3D isotropic fibrous medium was determined by performing micro-scale simulations using a VOF method. The Pc-S relationship obtained from the VOF method was compared with the results from the full-morphology (FM) method. Good agreement was observed between the results from the VOF and FM methods, thus suggesting that the FM method, a computationally less intensive method as compared to VOF method, may be sufficient for estimating the Pc-S relationship for primary drainage.

Mesoporous Polymer Frameworks from End-Reactive Bottlebrush Copolymers

DOE PAGES

Altay, Esra; Nykypanchuk, Dmytro; Rzayev, Javid

2017-08-07

Reticulated nanoporous materials generated by versatile molecular framework approaches are limited to pore dimensions on the scale of the utilized rigid molecular building blocks (<5 nm). The inherent flexibility of linear polymers precludes their utilization as long framework connectors for the extension of this strategy to larger length scales. We report a method for the fabrication of mesoporous frameworks by using bottlebrush copolymers with reactive end blocks serving as rigid macromolecular interconnectors with directional reactivity. End-reactive bottlebrush copolymers with pendant alkene functionalities were synthesized by a combination of controlled radical polymerization and polymer modification protocols. Ru-catalyzed cross-metathesis cross-linking of bottlebrushmore » copolymers with two reactive end blocks resulted in the formation of polymer frameworks where isolated cross-linked domains were interconnected with bottlebrush copolymer bridges. The resulting materials were characterized by a continuous network pore structure with average pore sizes of 9–50 nm, conveniently tunable by the length of the utilized bottlebrush copolymer building blocks. As a result, the materials fabrication strategy described in this work expands the length scale of molecular framework materials and provides access to mesoporous polymers with a molecularly tunable reticulated pore structure without the need for templating, sacrificial component etching, or supercritical fluid drying.« less

Pore-scale modeling of wettability effects on CO2-brine displacement during geological storage

NASA Astrophysics Data System (ADS)

Basirat, Farzad; Yang, Zhibing; Niemi, Auli

2017-11-01

Wetting properties of reservoir rocks and caprocks can vary significantly, and they strongly influence geological storage of carbon dioxide in deep saline aquifers, during which CO2 is supposed to displace the resident brine and to become permanently trapped. Fundamental understanding of the effect of wettability on CO2-brine displacement is thus important for improving storage efficiency and security. In this study, we investigate the influence of wetting properties on two-phase flow of CO2 and brine at the pore scale. A numerical model based on the phase field method is implemented to simulate the two-phase flow of CO2-brine in a realistic pore geometry. Our focus is to study the pore-scale fluid-fluid displacement mechanisms under different wetting conditions and to quantify the effect of wettability on macroscopic parameters such as residual brine saturation, capillary pressure, relative permeability, and specific interfacial area. Our simulation results confirm that both the trapped wetting phase saturation and the normalized interfacial area increase with decreasing contact angle. However, the wetting condition does not appear to influence the CO2 breakthrough time and saturation. We also show that the macroscopic capillary pressures based on the pressure difference between inlet and outlet can differ significantly from the phase averaging capillary pressures for all contact angles when the capillary number is high (log Ca > -5). This indicates that the inlet-outlet pressure difference may not be a good measure of the continuum-scale capillary pressure. In addition, the results show that the relative permeability of CO2 can be significantly lower in strongly water-wet conditions than in the intermediate-wet conditions.

The Destabilization of Protected Soil Organic Carbon Following Experimental Drought at the Pore and Core scale

NASA Astrophysics Data System (ADS)

Smith, A. P.; Bond-Lamberty, B. P.; Tfaily, M. M.; Todd-Brown, K. E.; Bailey, V. L.

2015-12-01

The movement of water and solutes through the pore matrix controls the distribution and transformation of carbon (C) in soils. Thus, a change in the hydrologic connectivity, such as increased saturation, disturbance or drought, may alter C mineralization and greenhouse gas (GHG) fluxes to the atmosphere. While these processes occur at the pore scale, they are often investigated at coarser scale. This project investigates pore- and core-scale soil C dynamics with varying hydrologic factors (simulated precipitation, groundwater-led saturation, and drought) to assess how climate-change induced shifts in hydrologic connectivity influences the destabilization of protected C in soils. Surface soil cores (0-15 cm depth) were collected from the Disney Wilderness Preserve, Florida, USA where water dynamics, particularly water table rise and fall, appear to exert a strong control on the emissions of GHGs and the persistence of soil organic matter in these soils. We measured CO2 and CH4 from soils allowed to freely imbibe water from below to a steady state starting from either field moist conditions or following experimental drought. Parallel treatments included the addition of similar quantities of water from above to simulate precipitation. Overall respiration increased in soil cores subjected to drought compared to field moist cores independent of wetting type. Cumulative CH4 production was higher in drought-induced soils, especially in the soils subjected to experimental groundwater-led saturation. Overall, the more C (from CO2 and CH4) was lost in drought-induced soils compared to field moist cores. Our results indicate that future drought events could have profound effects on the destabilization of protected C, especially in groundwater-fed soils. Our next steps focus on how to accurately capture drought-induced C destabilization mechanisms in earth system models.

Fabrication of nanoporous membranes for tuning microbial interactions and biochemical reactions

DOE PAGES

Shankles, Peter G.; Timm, Andrea C.; Doktycz, Mitchel J.; ...

2015-10-21

Here we describe how new strategies for combining conventional photo- and soft- lithographic techniques with high-resolution patterning and etching strategies are needed in order to produce multi-scale fluidic platforms that address the full range of functional scales seen in complex biological and chemical systems. The smallest resolution required for an application often dictates the fabrication method used. Micromachining and micro-powder blasting yield higher throughput, but lack the resolution needed to fully address biological and chemical systems at the cellular and molecular scales. In contrast, techniques such as electron beam lithography or nanoimprinting allow nanoscale resolution, but are traditionally considered costlymore » and slow. Other techniques such as photolithography or soft lithography have characteristics between these extremes. Combining these techniques to fabricate multi-scale or hybrid fluidics allows fundamental biological and chemical questions can be answered. In this study, a combination of photolithography and electron beam lithography are used to produce two multi-scale fluidic devices that incorporate porous membranes into complex fluidic networks to control the flow of energy, information, and materials in chemical form. In the first device, materials and energy were used to support chemical reactions. A nanoporous membrane fabricated with e-beam lithography separates two parallel, serpentine channels. Photolithography was used to write microfluidic channels around the membrane. The pores were written at 150nm and reduced in size with silicon dioxide deposition from plasma enhanced chemical vapor deposition (PECVD) and atomic layer deposition (ALD). Using this method, the molecular weight cutoff (MWCO) of the membrane can be adapted to the system of interest. In the second approach, photolithography was used to fabricate 200nm thin pores. The pores confined microbes and allowed energy replenishment from a media perfusion channel. The same device can be used for study of intercellular communication via the secretion and uptake of signal molecules. Pore size was tested with 750nm fluorescent polystyrene beads and fluorescein dye. The 200nm PDMS pores were shown to be robust enough to hold 750nm beads while under pressure, but allow fluorescein to diffuse across the barrier. Further testing showed that extended culture of bacteria within the chambers was possible. Finally, these two examples show how lithographically defined porous membranes can be adapted to two unique situations and used to tune the flow of chemical energy, materials, and information within a microfluidic network.« less

Water retention curve for hydrate-bearing sediments

NASA Astrophysics Data System (ADS)

Dai, Sheng; Santamarina, J. Carlos

2013-11-01

water retention curve plays a central role in numerical algorithms that model hydrate dissociation in sediments. The determination of the water retention curve for hydrate-bearing sediments faces experimental difficulties, and most studies assume constant water retention curves regardless of hydrate saturation. This study employs network model simulation to investigate the water retention curve for hydrate-bearing sediments. Results show that (1) hydrate in pores shifts the curve to higher capillary pressures and the air entry pressure increases as a power function of hydrate saturation; (2) the air entry pressure is lower in sediments with patchy rather than distributed hydrate, with higher pore size variation and pore connectivity or with lower specimen slenderness along the flow direction; and (3) smaller specimens render higher variance in computed water retention curves, especially at high water saturation Sw > 0.7. Results are relevant to other sediment pore processes such as bioclogging and mineral precipitation.

Final report of “A Detailed Study of the Physical Mechanisms Controlling CO2-Brine Capillary Trapping in the Subsurface” (University of Arizona, DE-SC0006696)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schaap, Marcel G.

Carbon capture and storage (CCS) of carbon dioxide emissions generated by production or combustion of fossil fuels is a technologically viable means to reduce the build-up of CO2 in the atmosphere and oceans. Using advantages of scale and location, CCS is particularly suitable for large point sources near ubiquitous deep saline aquifers, depleted gas reservoirs, or at production reservoirs for enhanced oil recovery (EOR). In the BES-funded research project, Oregon State University (OSU) carried out capillary trapping experiments with proxy fluids that mimic the properties of the scCO2/brine system under ambient temperatures and pressures, and successfully developed a unique andmore » novel x-ray compatible, high-pressure, elevated temperature setup to study the scCO2/brine system under challenging reservoir conditions. Both methodologies were applied to a variety of porous media, including synthetic (glass bead) and geologic (Bentheimer sandstone) materials. The University of Arizona (UA) developed pore-scale lattice Boltzmann (LB) models which are able to handle the experimental conditions for proxy fluids, as well as the scCO2/brine system, that are capable of simulating permeability in volumes of tens of millions of fluid elements. We reached the following summary findings (main institute indicated): 1. (OSU/UA) To understand capillary trapping in a multiphase fluid-porous medium system, the system must be analyzed from a pore-scale force balance perspective; trapping can be enhanced by manipulating wetting and nonwetting phase fluid properties. 2. (OSU) Pore-scale fluid connectivity and topology has a clear and direct effect on nonwetting phase capillary trapping efficiency. 3. (OSU) Rock type and flow regime also have a pronounced effects on capillary trapping. 4. (OSU/UA) There is a predictable relationship between NWP connectivity and NWP saturation, which allows for development of injection strategies that optimize trapping. The commonly used Land model (Land, 1968) does not predict amount of trapped NWP accurately. 5. (UA) There are ambiguities regarding the segmentation of large-volume gray-scale CT data into pore-volumes suitable for pore-scale modeling. Simulated permeabilities vary by three orders of magnitude and do not resemble observed values very well. Small-volume synchrotron-based CT data (such as produced by OSU) does not suffer significantly from segmentation ambiguities. 6. (UA) A standard properly parameterized Shan-Chen model LB model is useful for simulating porous media with proxy fluids as well as the scCO2/brine system and produces results that are consistent with tomographic observations. 7. (UA) A LB model with fluid-interactions defined by a (modified) Peng-Robinson Equation of State is able to handle the scCO2/brine system with variable solid phase wettability. This model is numerically stable at temperatures between 0 and 250 °C and pressures between 3 and 50 MPa, and produces appropriate densities above the critical point of CO2 and exhibits three-phase separation below. Based on above findings OSU and UA have proposed continued experimentation and pore-scale modeling of the scCO2/brine system. The reported research has extensively covered capillary trapping using proxy fluids, but due to limited beam-time availability we were unable to apply our high-pressure CO2 setup to sufficient variation in fluid properties, and initial scCO2 connectivity. New data will also allow us to test, calibrate and apply our LB models to reservoir conditions beyond those that are currently feasible experimentally. Such experiments and simulations will also allow us to provide information how suitable proxy fluids are for the scCO2/brine system. We believe it would be worthwhile to pursue the following new research questions: 1. What are the fundamental differences in the physics underlying capillary trapping at ambient vs. supercritical conditions? 2. Do newly developed pore-scale trapping interactions and relationships translate to continuum scales? A motivation for these questions was elaborated in “Capillary Trapping of Super-Critical CO2: Linking Pore and Continuum Scales to Verify new Relationships” that was submitted to DOE-BES in 2015.« less

Modeling the Soft Geometry of Biological Membranes

NASA Astrophysics Data System (ADS)

Daly, K.

This dissertation presents work done applying the techniques of physics to biological systems. The difference in length scales of the thickness of the phospolipid bilayer and overall size of a biological cell allows bilayer to be modeled elastically as a thin sheet. The Helfrich free energy is extended applied to models representing various biological systems, in order to find quasi-equilibrium states as well as transitions between states. Morphologies are approximated as axially sym-metric. Stable morphologies are de-termined analytically and through the use of computer simulation. The simple morphologies examined analytically give a model for the pearling transition seen in growing biological cells. An analytic model of celluar bulging in gram-negative bacteria predicts a critical pore radius for bulging of 20 nanometers. This model is extended to the membrane dynamics of human red blood cells, predicting three morphologic phases which are seen in vivo. A computer simulation was developed to study more complex morphologies with models representing different bilayer compositions. Single and multi-component bilayer models reproduce morphologies previously predicted by Seifert. A mean field model representing the intrinsic curvature of proteins coupling to membrane curvature is used to explore the stability of the particular morphology of rod outer segment cells. The process of pore formation and expansion in cell-cell fusion is not well understood. Simulation of the pore created in cell-cell fusion led to the finding of a minimal pore radius required for pore expansion, suggesting pores formed in nature are formed with a minimum size.

A General 3-D Methodology for Quasi-Static Simulation of Drainage and Imbibition: Application to Highly Porous Fibrous Materials

NASA Astrophysics Data System (ADS)

Riasi, S.; Huang, G.; Montemagno, C.; Yeghiazarian, L.

2013-12-01

Micro-scale modeling of multiphase flow in porous media is critical to characterize porous materials. Several modeling techniques have been implemented to date, but none can be used as a general strategy for all porous media applications due to challenges presented by non-smooth high-curvature solid surfaces, and by a wide range of pore sizes and porosities. Finite approaches like the finite volume method require a high quality, problem-dependent mesh, while particle-based approaches like the lattice Boltzmann require too many particles to achieve a stable meaningful solution. Both come at a large computational cost. Other methods such as pore network modeling (PNM) have been developed to accelerate the solution process by simplifying the solution domain, but so far a unique and straightforward methodology to implement PNM is lacking. We have developed a general, stable and fast methodology to model multi-phase fluid flow in porous materials, irrespective of their porosity and solid phase topology. We have applied this methodology to highly porous fibrous materials in which void spaces are not distinctly separated, and where simplifying the geometry into a network of pore bodies and throats, as in PNM, does not result in a topology-consistent network. To this end, we have reduced the complexity of the 3-D void space geometry by working with its medial surface. We have used a non-iterative fast medial surface finder algorithm to determine a voxel-wide medial surface of the void space, and then solved the quasi-static drainage and imbibition on the resulting domain. The medial surface accurately represents the topology of the porous structure including corners, irregular cross sections, etc. This methodology is capable of capturing corner menisci and the snap-off mechanism numerically. It also allows for calculation of pore size distribution, permeability and capillary pressure-saturation-specific interfacial area surface of the porous structure. To show the capability of this method to numerically estimate the capillary pressure in irregular cross sections, we compared our results with analytical solutions available for capillary tubes with non-circular cross sections. We also validated this approach by implementing it on well-known benchmark problems such as a bundle of cylinders and packed spheres.

Fluid flow simulation and permeability computation in deformed porous carbonate grainstones

NASA Astrophysics Data System (ADS)

Zambrano, Miller; Tondi, Emanuele; Mancini, Lucia; Lanzafame, Gabriele; Trias, F. Xavier; Arzilli, Fabio; Materazzi, Marco; Torrieri, Stefano

2018-05-01

In deformed porous carbonates, the architecture of the pore network may be modified by deformation or diagenetic processes altering the permeability with respect to the pristine rock. The effects of the pore texture and morphology on permeability in porous rocks have been widely investigated due to the importance during the evaluation of geofluid reservoirs. In this study, these effects are assessed by combining synchrotron X-ray computed microtomography (SR micro-CT) and computational fluid dynamics. The studied samples pertain to deformed porous carbonate grainstones highly affected by deformation bands (DBs) exposed in Northwestern Sicily and Abruzzo regions, Italy. The high-resolution SR micro-CT images of the samples, acquired at the SYRMEP beamline of the Elettra - Sincrotrone Trieste laboratory (Italy), were used for simulating a pressure-driven flow by using the lattice-Boltzmann method (LBM). For the experiments, a multiple relaxation time (MRT) model with the D3Q19 scheme was used to avoid viscosity-dependent results of permeability. The permeability was calculated using Darcy's law once steady conditions were reached. After the simulations, the pore-network properties (effective porosity, specific surface area, and geometrical tortuosity) were calculated using 3D images of the velocity fields. These images were segmented considering a velocity threshold value higher than zero. The study showed that DBs may generate significant heterogeneity and anisotropy of the permeability of the evaluated rock samples. Cataclasis and cementation process taking place within the DBs reduce the effective porosity and therefore the permeability. Contrary to this, pressure dissolution and faulting may generate connected channels which contribute to the permeability only parallel to the DB.

Focused ion beam assisted three-dimensional rock imaging at submicron scale

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tomutsa, Liviu; Radmilovic, Velimir

2003-05-09

Computation of effective flow properties of fluids in porous media based on three dimensional (3D) pore structure information has become more successful in the last few years, due to both improvements in the input data and the network models. Computed X-ray microtomography has been successful in 3D pore imaging at micron scale, which is adequate for many sandstones. For other rocks of economic interest, such as chalk and diatomite, submicron resolution is needed in order to resolve the 3D-pore structure. To achieve submicron resolution, a new method of sample serial sectioning and imaging using Focused Ion Beam (FIB) technology hasmore » been developed and 3D pore images of the pore system for diatomite and chalk have been obtained. FIB was used in the milling of layers as wide as 50 micrometers and as thin as 100 nanometers by sputtering of atoms from the sample surface. The focused ion beam, consisting of gallium ions (Ga+) accelerated by potentials of up to 30 kV and currents up to 20,000 pA, yields very clean, flat surfaces in which the pore-grain boundaries appear in high contrast. No distortion of the pore boundaries due to the ion milling is apparent. After each milling step, as a new surface is exposed, an image of the surface is generated. Using secondary electrons or ions, resolutions as high as 10 nm can be obtained. Afterwards, the series of 2D images can be stacked in the computer and, using appropriate interpolation and surface rendering algorithms, the 3D pore structure is reconstructed.« less

The Buildup of a Scale-free Photospheric Magnetic Network

NASA Astrophysics Data System (ADS)

Thibault, K.; Charbonneau, P.; Crouch, A. D.

2012-10-01

We use a global Monte Carlo simulation of the formation of the solar photospheric magnetic network to investigate the origin of the scale invariance characterizing magnetic flux concentrations visible on high-resolution magnetograms. The simulations include spatially and temporally homogeneous injection of small-scale magnetic elements over the whole photosphere, as well as localized episodic injection associated with the emergence and decay of active regions. Network elements form in response to cumulative pairwise aggregation or cancellation of magnetic elements, undergoing a random walk on the sphere and advected on large spatial scales by differential rotation and a poleward meridional flow. The resulting size distribution of simulated network elements is in very good agreement with observational inferences. We find that the fractal index and size distribution of network elements are determined primarily by these post-emergence surface mechanisms, and carry little or no memory of the scales at which magnetic flux is injected in the simulation. Implications for models of dynamo action in the Sun are briefly discussed.

Investigation of GDL compression effects on the performance of a PEM fuel cell cathode by lattice Boltzmann method

NASA Astrophysics Data System (ADS)

Molaeimanesh, G. R.; Nazemian, M.

2017-08-01

Proton exchange membrane (PEM) fuel cells with a great potential for application in vehicle propulsion systems will have a promising future. However, to overcome the exiting challenges against their wider commercialization further fundamental research is inevitable. The effects of gas diffusion layer (GDL) compression on the performance of a PEM fuel cell is not well-recognized; especially, via pore-scale simulation technique capturing the fibrous microstructure of the GDL. In the current investigation, a stochastic microstructure reconstruction method is proposed which can capture GDL microstructure changes by compression. Afterwards, lattice Boltzmann pore-scale simulation technique is adopted to simulate the reactive gas flow through 10 different cathode electrodes with dissimilar carbon paper GDLs produced from five different compression levels and two different carbon fiber diameters. The distributions of oxygen mole fraction, water vapor mole fraction and current density for the simulated cases are presented and analyzed. The results of simulations demonstrate that when the fiber diameter is 9 μm adding compression leads to lower average current density while when the fiber diameter is 7 μm the compression effect is not monotonic.

Modeling the relaxation dynamics of fluids in nanoporous materials

NASA Astrophysics Data System (ADS)

Edison, John R.

Mesoporous materials are being widely used in the chemical industry in various environmentally friendly separation processes and as catalysts. Our research can be broadly described as an effort to understand the behavior of fluids confined in such materials. More specifically we try to understand the influence of state variables like temperature and pore variables like size, shape, connectivity and structural heterogeneity on both the dynamic and equilibrium behavior of confined fluids. The dynamic processes associated with the approach to equilibrium are largely unexplored. It is important to look into the dynamic behavior for two reasons. First, confined fluids experience enhanced metastabilities and large equilibration times in certain classes of mesoporous materials, and the approach to the metastable/stable equilibrium is of tremendous interest. Secondly, understanding the transport resistances in a microscopic scale will help better engineer heterogeneous catalysts and separation processes. Here we present some of our preliminary studies on dynamics of fluids in ideal pore geometries. The tool that we have used extensively to investigate the relaxation dynamics of fluids in pores is the dynamic mean field theory (DMFT) as developed by Monson [P. A. Monson, J. Chem. Phys., 128, 084701 (2008)]. The theory is based on a lattice gas model of the system and can be viewed as a highly computationally efficient approximation to the dynamics averaged over an ensemble of Kawasaki dynamics Monte Carlo trajectories of the system. It provides a theory of the dynamics of the system consistent with the thermodynamics in mean field theory. The nucleation mechanisms associated with confined fluid phase transitions are emergent features in the calculations. We begin by describing the details of the theory and then present several applications of DMFT. First we present applications to three model pore networks (a) a network of slit pores with a single pore width; (b) a network of slit pores with two pore widths arranged in intersecting channels with a single pore width in each channel; (c) a network of slit pores with two pore widths forming an array of ink-bottles. The results illustrate the effects of pore connectivity upon the dynamics of vapor liquid phase transformations as well as on the mass transfer resistances to equilibration. We then present an application to a case where the solid-fluid interactions lead to partial wetting on a planar surface. The pore filling process in such systems features an asymmetric density distribution where a liquid droplet appears on one of the walls. We also present studies on systems where there is partial drying or drying associated with weakly attractive or repulsive interactions between the fluid and the pore walls. We describe the symmetries exhibited by the lattice model between pore filling for wetting states and pore emptying for drying states, for both the thermodynamics and dynamics. We then present an extension of DMFT to mixtures and present some examples that illustrate the utility of the approach. Finally we present an assessment the accuracy of the DMFT through comparisons with a higher order approximation based on the path probability method as well as Kawasaki dynamics.

Hybrid discrete-continuum modeling for transport, biofilm development and solid restructuring including electrostatic effects

NASA Astrophysics Data System (ADS)

Prechtel, Alexander; Ray, Nadja; Rupp, Andreas

2017-04-01

We want to present an approach for the mathematical, mechanistic modeling and numerical treatment of processes leading to the formation, stability, and turnover of soil micro-aggregates. This aims at deterministic aggregation models including detailed mechanistic pore-scale descriptions to account for the interplay of geochemistry and microbiology, and the link to soil functions as, e.g., the porosity. We therefore consider processes at the pore scale and the mesoscale (laboratory scale). At the pore scale transport by diffusion, advection, and drift emerging from electric forces can be taken into account, in addition to homogeneous and heterogeneous reactions of species. In the context of soil micro-aggregates the growth of biofilms or other glueing substances as EPS (extracellular polymeric substances) is important and affects the structure of the pore space in space and time. This model is upscaled mathematically in the framework of (periodic) homogenization to transfer it to the mesoscale resulting in effective coefficients/parameters there. This micro-macro model thus couples macroscopic equations that describe the transport and fluid flow at the scale of the porous medium (mesoscale) with averaged time- and space-dependent coefficient functions. These functions may be explicitly computed by means of auxiliary cell problems (microscale). Finally, the pore space in which the cell problems are defined is time and space dependent and its geometry inherits information from the transport equation's solutions. The microscale problems rely on versatile combinations of cellular automata and discontiuous Galerkin methods while on the mesoscale mixed finite elements are used. The numerical simulations allow to study the interplay between these processes.

Assessment of critical path analyses of the relationship between permeability and electrical conductivity of pore networks

USDA-ARS?s Scientific Manuscript database

Critical path analysis (CPA) is a method for estimating macroscopic transport coefficients of heterogeneous materials that are highly disordered at the micro-scale. Developed originally to model conduction in semiconductors, numerous researchers have noted that CPA might also have relevance to flow ...

Solute mixing regulates heterogeneity of mineral precipitation in porous media: Effect of Solute Mixing on Precipitation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cil, Mehmet B.; Xie, Minwei; Packman, Aaron I.

Synchrotron X-ray microtomography was used to track the spatiotemporal evolution of mineral precipitation and the consequent alteration of the pore structure. Column experiments were conducted by injecting CaCl2 and NaHCO3 solutions into granular porous media either as a premixed supersaturated solution (external mixing) or as separate solutions that mixed within the specimen (internal mixing). The two mixing modes produced distinct mineral growth patterns. While internal mixing promoted transverse heterogeneity with precipitation at the mixing zone, external mixing favored relatively homogeneous precipitation along the flow direction. The impact of precipitation on pore water flow and permeability was assessed via 3-D flowmore » simulations, which indicated anisotropic permeability evolution for both mixing modes. Under both mixing modes, precipitation decreased the median pore size and increased the skewness of the pore size distribution. Such similar pore-scale evolution patterns suggest that the clogging of individual pores depends primarily on local supersaturation state and pore geometry.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mouzakis, Katherine M.; Navarre-Sitchler, Alexis K.; Rother, Gernot

Carbon capture, utilization, and storage, one proposed method of reducing anthropogenic emissions of CO 2, relies on low permeability formations, such as shales, above injection formations to prevent upward migration of the injected CO 2. Porosity in caprocks evaluated for sealing capacity before injection can be altered by geochemical reactions induced by dissolution of injected CO 2 into pore fluids, impacting long-term sealing capacity. Therefore, long-term performance of CO 2 sequestration sites may be dependent on both initial distribution and connectivity of pores in caprocks, and on changes induced by geochemical reaction after injection of CO 2, which are currentlymore » poorly understood. This paper presents results from an experimental study of changes to caprock porosity and pore network geometry in two caprock formations under conditions relevant to CO 2 sequestration. Pore connectivity and total porosity increased in the Gothic Shale; while total porosity increased but pore connectivity decreased in the Marine Tuscaloosa. Gothic Shale is a carbonate mudstone that contains volumetrically more carbonate minerals than Marine Tuscaloosa. Carbonate minerals dissolved to a greater extent than silicate minerals in Gothic Shale under high CO 2 conditions, leading to increased porosity at length scales <~200 nm that contributed to increased pore connectivity. In contrast, silicate minerals dissolved to a greater extent than carbonate minerals in Marine Tuscaloosa leading to increased porosity at all length scales, and specifically an increase in the number of pores >~1 μm. Mineral reactions also contributed to a decrease in pore connectivity, possibly as a result of precipitation in pore throats or hydration of the high percentage of clays. Finally, this study highlights the role that mineralogy of the caprock can play in geochemical response to CO 2 injection and resulting changes in sealing capacity in long-term CO 2 storage projects.« less

Pore-scale study of effects of macroscopic pores and their distributions on reactive transport in hierarchical porous media

DOE PAGES

Chen, Li; Zhang, Ruiyuan; Min, Ting; ...

2018-05-19

For applications of reactive transport in porous media, optimal porous structures should possess both high surface area for reactive sites loading and low mass transport resistance. Hierarchical porous media with a combination of pores at different scales are designed for this purpose. In this paper, using the lattice Boltzmann method, pore-scale numerical studies are conducted to investigate diffusion-reaction processes in 2D hierarchical porous media generated by self-developed reconstruction scheme. Complex interactions between porous structures and reactive transport are revealed under different conditions. Simulation results show that adding macropores can greatly enhance the mass transport, but at the same time reducemore » the reactive surface, leading to complex change trend of the total reaction rate. Effects of gradient distribution of macropores within the porous medium are also investigated. It is found that a front-loose, back-tight (FLBT) hierarchical structure is desirable for enhancing mass transport, increasing total reaction rate, and improving catalyst utilization. Finally, on the whole, from the viewpoint of reducing cost and improving material performance, hierarchical porous structures, especially gradient structures with the size of macropores gradually decreasing along the transport direction, are desirable for catalyst application.« less

Pore-scale study of effects of macroscopic pores and their distributions on reactive transport in hierarchical porous media

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, Li; Zhang, Ruiyuan; Min, Ting

For applications of reactive transport in porous media, optimal porous structures should possess both high surface area for reactive sites loading and low mass transport resistance. Hierarchical porous media with a combination of pores at different scales are designed for this purpose. In this paper, using the lattice Boltzmann method, pore-scale numerical studies are conducted to investigate diffusion-reaction processes in 2D hierarchical porous media generated by self-developed reconstruction scheme. Complex interactions between porous structures and reactive transport are revealed under different conditions. Simulation results show that adding macropores can greatly enhance the mass transport, but at the same time reducemore » the reactive surface, leading to complex change trend of the total reaction rate. Effects of gradient distribution of macropores within the porous medium are also investigated. It is found that a front-loose, back-tight (FLBT) hierarchical structure is desirable for enhancing mass transport, increasing total reaction rate, and improving catalyst utilization. Finally, on the whole, from the viewpoint of reducing cost and improving material performance, hierarchical porous structures, especially gradient structures with the size of macropores gradually decreasing along the transport direction, are desirable for catalyst application.« less

Nanoscale Pore Imaging and Pore Scale Fluid Flow Modeling in Chalk

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tomutsa, Liviu; Silin, Dmitriy

2004-08-19

For many rocks of high economic interest such as chalk, diatomite, tight gas sands or coal, nanometer scale resolution is needed to resolve the 3D-pore structure, which controls the flow and trapping of fluids in the rocks. Such resolutions cannot be achieved with existing tomographic technologies. A new 3D imaging method, based on serial sectioning and using the Focused Ion Beam (FIB) technology has been developed. FIB allows for the milling of layers as thin as 10 nanometers by using accelerated Ga+ ions to sputter atoms from the sample surface. After each milling step, as a new surface is exposed,more » a 2D image of this surface is generated. Next, the 2D images are stacked to reconstruct the 3D pore or grain structure. Resolutions as high as 10 nm are achievable using such a technique. A new robust method of pore-scale fluid flow modeling has been developed and applied to sandstone and chalk samples. The method uses direct morphological analysis of the pore space to characterize the petrophysical properties of diverse formations. Not only petrophysical properties (porosity, permeability, relative permeability and capillary pressures) can be computed but also flow processes, such as those encountered in various IOR approaches, can be simulated. Petrophysical properties computed with the new method using the new FIB data will be presented. Present study is a part of the development of an Electronic Core Laboratory at LBNL/UCB.« less

Understanding fluid transport through the multiscale pore network of a natural shale

NASA Astrophysics Data System (ADS)

Davy, Catherine; Adler, Pierre; Song, Yang; Nguyen, Thang Kim; Troadec, David; Dhénin, Jean-Francois

2017-04-01

Natural shales have a complex pore structure, which is only partly understood today. In the present contribution, a combination of different techniques is used to get information on three different scales. On each scale, the relevant flow equation is solved and provides input for the flow equation of the next higher scale. More precisely, micro-CT, FIB/SEM (Focused Ion Beam/Scanning Electron Microscopy) and TEM (Transmission Electron Microscopy) provide a full representative 3D pore space on the macroscopic scale, the mesoscale and the nanoscale. The corresponding typical voxel sizes are 0.7 μm, 10 nm and 1 nm, respectively. The porosity on the micro-CT images is 0.5 %, and it is not connected. One can distinguish between the pores, the porous clay matrix and non porous minerals; the volume percentages of these last two phases are 0.6 and 0.395, respectively. Samples of the porous clay matrix were analyzed by FIB/SEM which yields 3D information. They have a porosity ranging from 2 to 6 %. In some of them, the pore space is connected. Finally, TEM provides 2D images with a porosity of about 10 to 25 %. These information were used in the following way to estimate the macroscopic permeability which has been measured independently and found equal to 6 x10-20 m2. At the nanoscopic scale analyzed by 2D TEM, in the absence of 3D images, the pore structure is reconstructed by using a technique based on truncated Gaussian fields. Then, the Stokes equations are solved by using a 3D Lattice Boltzmann method. The resulting velocity field is averaged and this provides the permeability K_n. The permeability of the nanoscale structure varies between 0.7x 10-20 and 1.8x10-19 m2. As expected, the material is anisotropic. At the mesoscale, percolation of the FIB/SEM pore volume occurs only along a single direction. The Stokes equations are again solved by the same method and the mesoscopic permeability Km varies between 3.3 10-20 and 1.20 10-18 m2, depending on the nature of the percolating volume. The influence of the nanoscale porosity on the mesoscopic permeability is also studied. Two examples show that despite the scale ratio between the mesoscopic and nanoscopic pores, the nanoscopic pore structure cannot be neglected to estimate the permeability of the pore clay matrix. Finally, the sample provided by micro-CT is considered as a porous medium composed of three phases with permeabilities 0 (for the non porous minerals), 1 (for the porous clay matrix) and infinity (for the macroscopic pores). The overall permeability Kmacro is obtained by solving the Darcy's equation with a variable local permeability with spatially periodic boundary conditions. Kmacro is found of the order of 0.4 and the medium is relatively isotropic on this scale. This estimation of Kmacro is in agreement with the measured value.

A reduced-order modeling approach to represent subgrid-scale hydrological dynamics for land-surface simulations: application in a polygonal tundra landscape

DOE PAGES

Pau, G. S. H.; Bisht, G.; Riley, W. J.

2014-09-17

Existing land surface models (LSMs) describe physical and biological processes that occur over a wide range of spatial and temporal scales. For example, biogeochemical and hydrological processes responsible for carbon (CO 2, CH 4) exchanges with the atmosphere range from the molecular scale (pore-scale O 2 consumption) to tens of kilometers (vegetation distribution, river networks). Additionally, many processes within LSMs are nonlinearly coupled (e.g., methane production and soil moisture dynamics), and therefore simple linear upscaling techniques can result in large prediction error. In this paper we applied a reduced-order modeling (ROM) technique known as "proper orthogonal decomposition mapping method" thatmore » reconstructs temporally resolved fine-resolution solutions based on coarse-resolution solutions. We developed four different methods and applied them to four study sites in a polygonal tundra landscape near Barrow, Alaska. Coupled surface–subsurface isothermal simulations were performed for summer months (June–September) at fine (0.25 m) and coarse (8 m) horizontal resolutions. We used simulation results from three summer seasons (1998–2000) to build ROMs of the 4-D soil moisture field for the study sites individually (single-site) and aggregated (multi-site). The results indicate that the ROM produced a significant computational speedup (> 10 3) with very small relative approximation error (< 0.1%) for 2 validation years not used in training the ROM. We also demonstrate that our approach: (1) efficiently corrects for coarse-resolution model bias and (2) can be used for polygonal tundra sites not included in the training data set with relatively good accuracy (< 1.7% relative error), thereby allowing for the possibility of applying these ROMs across a much larger landscape. By coupling the ROMs constructed at different scales together hierarchically, this method has the potential to efficiently increase the resolution of land models for coupled climate simulations to spatial scales consistent with mechanistic physical process representation.« less

Computer simulations of adsorption and diffusion for binary mixtures of methane and hydrogen in titanosilicates.

PubMed

Mitchell, Martha C; Gallo, Marco; Nenoff, Tina M

2004-07-22

Equilibrium molecular dynamics (MD) simulations of equimolar mixtures of hydrogen and methane were performed in three different titanosilicates: naturally occurring zorite and two synthetic titanosilicates, ETS-4 and ETS-10. In addition, single-component MD simulations and adsorption isotherms generated using grand canonical Monte Carlo simulations were performed to support the mixture simulations. The goal of this study was to determine the best membrane material to carry out hydrogen/methane separations. ETS-10 has a three-dimensional pore network. ETS-4 and zorite have two-dimensional pore networks. The simulations carried out in this study show that the increased porosity of ETS-10 results in self-diffusion coefficients for both hydrogen and methane that are higher in ETS-10 than in either ETS-4 or zorite. Methane only showed appreciable displacement in ETS-10. The ability of the methane molecules to move in all three directions in ETS-10 was demonstrated by the high degree of isotropy shown in the values of the x, y, and z components of the self-diffusion coefficient for methane in ETS-10. From our simulations we conclude that ETS-10 would be better suited for fast industrial separations of hydrogen and methane. However, the separation would not result in a pure hydrogen stream. In contrast, ETS-4 and zorite would act as true molecular sieves for separations of hydrogen and methane, as the methane would not move through membranes made of these materials. This was indicated by the near-zero self-diffusion coefficient of methane in ETS-4 and zorite.

Computer simulations of adsorption and diffusion for binary mixtures of methane and hydrogen in titanosilicates

NASA Astrophysics Data System (ADS)

Mitchell, Martha C.; Gallo, Marco; Nenoff, Tina M.

2004-07-01

Equilibrium molecular dynamics (MD) simulations of equimolar mixtures of hydrogen and methane were performed in three different titanosilicates: naturally occurring zorite and two synthetic titanosilicates, ETS-4 and ETS-10. In addition, single-component MD simulations and adsorption isotherms generated using grand canonical Monte Carlo simulations were performed to support the mixture simulations. The goal of this study was to determine the best membrane material to carry out hydrogen/methane separations. ETS-10 has a three-dimensional pore network. ETS-4 and zorite have two-dimensional pore networks. The simulations carried out in this study show that the increased porosity of ETS-10 results in self-diffusion coefficients for both hydrogen and methane that are higher in ETS-10 than in either ETS-4 or zorite. Methane only showed appreciable displacement in ETS-10. The ability of the methane molecules to move in all three directions in ETS-10 was demonstrated by the high degree of isotropy shown in the values of the x, y, and z components of the self-diffusion coefficient for methane in ETS-10. From our simulations we conclude that ETS-10 would be better suited for fast industrial separations of hydrogen and methane. However, the separation would not result in a pure hydrogen stream. In contrast, ETS-4 and zorite would act as true molecular sieves for separations of hydrogen and methane, as the methane would not move through membranes made of these materials. This was indicated by the near-zero self-diffusion coefficient of methane in ETS-4 and zorite.

Polymer translocation under a pulling force: Scaling arguments and threshold forces

NASA Astrophysics Data System (ADS)

Menais, Timothée

2018-02-01

DNA translocation through nanopores is one of the most promising strategies for next-generation sequencing technologies. Most experimental and numerical works have focused on polymer translocation biased by electrophoresis, where a pulling force acts on the polymer within the nanopore. An alternative strategy, however, is emerging, which uses optical or magnetic tweezers. In this case, the pulling force is exerted directly at one end of the polymer, which strongly modifies the translocation process. In this paper, we report numerical simulations of both linear and structured (mimicking DNA) polymer models, simple enough to allow for a statistical treatment of the pore structure effects on the translocation time probability distributions. Based on extremely extended computer simulation data, we (i) propose scaling arguments for an extension of the predicted translocation times τ ˜N2F-1 over the moderate forces range and (ii) analyze the effect of pore size and polymer structuration on translocation times τ .

The Impact of Solid Surface Features on Fluid-Fluid Interface Configuration

NASA Astrophysics Data System (ADS)

Araujo, J. B.; Brusseau, M. L. L.

2017-12-01

Pore-scale fluid processes in geological media are critical for a broad range of applications such as radioactive waste disposal, carbon sequestration, soil moisture distribution, subsurface pollution, land stability, and oil and gas recovery. The continued improvement of high-resolution image acquisition and processing have provided a means to test the usefulness of theoretical models developed to simulate pore-scale fluid processes, through the direct quantification of interfaces. High-resolution synchrotron X-ray microtomography is used in combination with advanced visualization tools to characterize fluid distributions in natural geologic media. The studies revealed the presence of fluid-fluid interface associated with macroscopic features on the surfaces of the solids such as pits and crevices. These features and respective fluid interfaces, which are not included in current theoretical or computational models, may have a significant impact on accurate simulation and understanding of multi-phase flow, energy, heat and mass transfer processes.

Molecular mechanism for lipid flip-flops.

PubMed

Gurtovenko, Andrey A; Vattulainen, Ilpo

2007-12-06

Transmembrane lipid translocation (flip-flop) processes are involved in a variety of properties and functions of cell membranes, such as membrane asymmetry and programmed cell death. Yet, flip-flops are one of the least understood dynamical processes in membranes. In this work, we elucidate the molecular mechanism of pore-mediated transmembrane lipid translocation (flip-flop) acquired from extensive atomistic molecular dynamics simulations. On the basis of 50 successful flip-flop events resolved in atomic detail, we demonstrate that lipid flip-flops may spontaneously occur in protein-free phospholipid membranes under physiological conditions through transient water pores on a time scale of tens of nanoseconds. While the formation of a water pore is induced here by a transmembrane ion density gradient, the particular way by which the pore is formed is irrelevant for the reported flip-flop mechanism: the appearance of a transient pore (defect) in the membrane inevitably leads to diffusive translocation of lipids through the pore, which is driven by thermal fluctuations. Our findings strongly support the idea that the formation of membrane defects in terms of water pores is the rate-limiting step in the process of transmembrane lipid flip-flop, which, on average, requires several hours. The findings are consistent with available experimental and computational data and provide a view to interpret experimental observations. For example, the simulation results provide a molecular-level explanation in terms of pores for the experimentally observed fact that the exposure of lipid membranes to electric field pulses considerably reduces the time required for lipid flip-flops.

Pore-scale lattice Boltzmann simulation of micro-gaseous flow considering surface diffusion effect

DOE PAGES

Wang, Junjian; Kang, Qinjun; Chen, Li; ...

2016-11-21

Some recent studies have shown that adsorbed gas and its surface diffusion have profound influence on micro-gaseous flow through organic pores in shale gas reservoirs. Here, a multiple-relaxation-time (MRT) LB model is adopted to estimate the apparent permeability of organic shale and a new boundary condition, which combines Langmuir adsorption theory with Maxwellian diffusive reflection boundary condition, is proposed to capture gas slip and surface diffusion of adsorbed gas. The simulation results match well with previous studies carried out using Molecular Dynamics (MD) and show that Maxwell slip boundary condition fails to characterize gas transport in the near wall regionmore » under the influence of the adsorbed gas. The total molar flux can be either enhanced or reduced depending on variations in adsorbed gas coverage and surface diffusion velocity. The effects of pore width, pressure as well as Langmuir properties on apparent permeability of methane transport in organic pores are further studied. It is found that the surface transport plays a significant role in determining the apparent permeability, and the variation of apparent permeability with pore size and pressure is affected by the adsorption and surface diffusion.« less

Investigation of the Klinkenberg effect in a micro/nanoporous medium by direct simulation Monte Carlo method

NASA Astrophysics Data System (ADS)

Yang, Guang; Weigand, Bernhard

2018-04-01

The pressure-driven gas transport characteristics through a porous medium consisting of arrays of discrete elements is investigated by using the direct simulation Monte Carlo (DSMC) method. Different porous structures are considered, accounting for both two- and three-dimensional arrangements of basic microscale and nanoscale elements. The pore scale flow patterns in the porous medium are obtained, and the Knudsen diffusion in the pores is studied in detail for slip and transition flow regimes. A new effective pore size of the porous medium is defined, which is a function of the porosity, the tortuosity, the contraction factor, and the intrinsic permeability of the porous medium. It is found that the Klinkenberg effect in different porous structures can be fully described by the Knudsen number characterized by the effective pore size. The accuracies of some widely used Klinkenberg correlations are evaluated by the present DSMC results. It is also found that the available correlations for apparent permeability, most of which are derived from simple pipe or channel flows, can still be applicative for more complex porous media flows, by using the effective pore size defined in this study.

Dynamic Pore-scale Reservoir-condition Imaging of Reaction in Carbonates Using Synchrotron Fast Tomography

PubMed Central

Menke, Hannah P.; Andrew, Matthew G.; Vila-Comamala, Joan; Rau, Christoph; Blunt, Martin J.; Bijeljic, Branko

2017-01-01

Underground storage permanence is a major concern for carbon capture and storage. Pumping CO2 into carbonate reservoirs has the potential to dissolve geologic seals and allow CO2 to escape. However, the dissolution processes at reservoir conditions are poorly understood. Thus, time-resolved experiments are needed to observe and predict the nature and rate of dissolution at the pore scale. Synchrotron fast tomography is a method of taking high-resolution time-resolved images of complex pore structures much more quickly than traditional µ-CT. The Diamond Lightsource Pink Beam was used to dynamically image dissolution of limestone in the presence of CO2-saturated brine at reservoir conditions. 100 scans were taken at a 6.1 µm resolution over a period of 2 hours. The images were segmented and the porosity and permeability were measured using image analysis and network extraction. Porosity increased uniformly along the length of the sample; however, the rate of increase of both porosity and permeability slowed at later times. PMID:28287529

Dynamic Pore-scale Reservoir-condition Imaging of Reaction in Carbonates Using Synchrotron Fast Tomography.

PubMed

Menke, Hannah P; Andrew, Matthew G; Vila-Comamala, Joan; Rau, Christoph; Blunt, Martin J; Bijeljic, Branko

2017-02-21

Underground storage permanence is a major concern for carbon capture and storage. Pumping CO2 into carbonate reservoirs has the potential to dissolve geologic seals and allow CO2 to escape. However, the dissolution processes at reservoir conditions are poorly understood. Thus, time-resolved experiments are needed to observe and predict the nature and rate of dissolution at the pore scale. Synchrotron fast tomography is a method of taking high-resolution time-resolved images of complex pore structures much more quickly than traditional µ-CT. The Diamond Lightsource Pink Beam was used to dynamically image dissolution of limestone in the presence of CO2-saturated brine at reservoir conditions. 100 scans were taken at a 6.1 µm resolution over a period of 2 hours. The images were segmented and the porosity and permeability were measured using image analysis and network extraction. Porosity increased uniformly along the length of the sample; however, the rate of increase of both porosity and permeability slowed at later times.

Ultra-Long Time Dynamics of Contaminant Plume Mixing Induced by Transient Forcing Factors in Geologic Formations

NASA Astrophysics Data System (ADS)

Rajabi, F.; Battiato, I.

2016-12-01

Long term predictions of the impact of anthropogenic stressors on the environment is essential to reduce the risks associated with processes such as CO2 sequestration and nuclear waste storage in the subsurface. On the other hand, transient forcing factors (e.g. time-varying injection or pumping rate) with evolving heterogeneity of time scales spanning from days to years can influence transport phenomena at the pore scale. A comprehensive spatio-temporal prediction of reactive transport in porous media under time-dependent forcing factors for thousands of years requires the formulation of continuum scale models for time-averages. Yet, as every macroscopic model, time-averaged models can loose predictivity and accuracy when certain conditions are violated. This is true whenever lack of temporal and spatial scale separation occurs and it makes the continuum scale equation a poor assumption for the processes at the pore scale. In this work, we consider mass transport of a dissolved species undergoing a heterogeneous reaction and subject to time-varying boundary conditions in a periodic porous medium. By means of homogenization method and asymptotic expansion technique, we derive a macro-time continuum-scale equation as well as expressions for its effective properties. Our analysis demonstrates that the dynamics at the macro-scale is strongly influenced by the interplay between signal frequency at the boundary and transport processes at the pore level. In addition, we provide the conditions under which the space-time averaged equations accurately describe pore-scale processes. To validate our theoretical predictions, we consider a thin fracture with reacting walls and transient boundary conditions at the inlet. Our analysis shows a good agreement between numerical simulations and theoretical predictions. Furthermore, our numerical experiments show that mixing patterns of the contaminant plumes at the pore level strongly depend on the signal frequency.

Comparison of Pore-scale CO2-water-glass System Wettability and Conventional Wettability Measurement on a Flat Plate for Geological CO2 Sequestration

NASA Astrophysics Data System (ADS)

Jafari, M.; Cao, S. C.; Jung, J.

2017-12-01

Goelogical CO2 sequestration (GCS) has been recently introduced as an effective method to mitigate carbon dioxide emission. CO2 from main producer sources is collected and then is injected underground formations layers to be stored for thousands to millions years. A safe and economical storage project depends on having an insight of trapping mechanisms, fluids dynamics, and interaction of fluids-rocks. Among different forces governing fluids mobility and distribution in GCS condition, capillary pressure is of importance, which, in turn, wettability (measured by contact angel (CA)) is the most controversial parameters affecting it. To explore the sources of discrepancy in the literature for CA measurement, we conducted a series of conventional captive bubble test on glass plates under high pressure condition. By introducing a shape factor, we concluded that surface imperfection can distort the results in such tests. Since the conventional methods of measuring the CA is affected by gravity and scale effect, we introduced a different technique to measure pore-scale CA inside a transparent glass microchip. Our method has the ability to consider pore sizes and simulate static and dynamics CA during dewetting and imbibition. Glass plates shows a water-wet behavior (CA 30° - 45°) by a conventional experiment consistent with literature. However, CA of miniature bubbles inside of the micromodel can have a weaker water-wet behavior (CA 55° - 69°). In a more realistic pore-scale condition, water- CO2 interface covers whole width of a pore throats. Under this condition, the receding CA, which is used for injectability and capillary breakthrough pressure, increases with decreasing pores size. On the other hand, advancing CA, which is important for residual or capillary trapping, does not show a correlation with throat sizes. Static CA measured in the pores during dewetting is lower than static CA on flat plate, but it is much higher when measured during imbibition implying weaker water-wet behavior. Pore-scale CA, which realistically represents rocks wettability behavior, shows weaker water-wet behavior than conventional measurement methods, which must be considered for safety of geological storage.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, Li; He, YaLing; Tao, Wen -Quan

The electrode of a vanadium redox flow battery generally is a carbon fibre-based porous medium, in which important physicochemical processes occur. In this work, pore-scale simulations are performed to study complex multiphase flow and reactive transport in the electrode by using the lattice Boltzmann method (LBM). Four hundred fibrous electrodes with different fibre diameters and porosities are reconstructed. Both the permeability and diffusivity of the reconstructed electrodes are predicted and compared with empirical relationships in the literature. Reactive surface area of the electrodes is also evaluated and it is found that existing empirical relationship overestimates the reactive surface under lowermore » porosities. Further, a pore-scale electrochemical reaction model is developed to study the effects of fibre diameter and porosity on electrolyte flow, V II/V III transport, and electrochemical reaction at the electrolyte-fibre surface. Finally, evolution of bubble cluster generated by the side reaction is studied by adopting a LB multiphase flow model. Effects of porosity, fibre diameter, gas saturation and solid surface wettability on average bubble diameter and reduction of reactive surface area due to coverage of bubbles on solid surface are investigated in detail. It is found that gas coverage ratio is always lower than that adopted in the continuum model in the literature. Furthermore, the current pore-scale studies successfully reveal the complex multiphase flow and reactive transport processes in the electrode, and the simulation results can be further upscaled to improve the accuracy of the current continuum-scale models.« less

Pore-scale modeling of hydromechanical coupled mechanics in hydrofracturing process

NASA Astrophysics Data System (ADS)

Chen, Zhiqiang; Wang, Moran

2017-05-01

Hydrofracturing is an important technique in petroleum industry to stimulate well production. Yet the mechanism of induced fracture growth is still not fully understood, which results in some unsatisfactory wells even with hydrofracturing treatments. In this work we establish a more accurate numerical framework for hydromechanical coupling, where the solid deformation and fracturing are modeled by discrete element method and the fluid flow is simulated directly by lattice Boltzmann method at pore scale. After validations, hydrofracturing is simulated with consideration on the strength heterogeneity effects on fracture geometry and microfailure mechanism. A modified topological index is proposed to quantify the complexity of fracture geometry. The results show that strength heterogeneity has a significant influence on hydrofracturing. In heterogeneous samples, the fracturing behavior is crack nucleation around the tip of fracture and connection of it to the main fracture, which is usually accompanied by shear failure. However, in homogeneous ones the fracture growth is achieved by the continuous expansion of the crack, where the tensile failure often dominates. It is the fracturing behavior that makes the fracture geometry in heterogeneous samples much more complex than that in homogeneous ones. In addition, higher pore pressure leads to more shear failure events for both heterogeneous and homogeneous samples.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wardaya, P. D., E-mail: pongga.wardaya@utp.edu.my; Noh, K. A. B. M., E-mail: pongga.wardaya@utp.edu.my; Yusoff, W. I. B. W., E-mail: pongga.wardaya@utp.edu.my

This paper discusses a new approach for investigating the seismic wave velocity of rock, specifically carbonates, as affected by their pore structures. While the conventional routine of seismic velocity measurement highly depends on the extensive laboratory experiment, the proposed approach utilizes the digital rock physics view which lies on the numerical experiment. Thus, instead of using core sample, we use the thin section image of carbonate rock to measure the effective seismic wave velocity when travelling on it. In the numerical experiment, thin section images act as the medium on which wave propagation will be simulated. For the modeling, anmore » advanced technique based on artificial neural network was employed for building the velocity and density profile, replacing image's RGB pixel value with the seismic velocity and density of each rock constituent. Then, ultrasonic wave was simulated to propagate in the thin section image by using finite difference time domain method, based on assumption of an acoustic-isotropic medium. Effective velocities were drawn from the recorded signal and being compared to the velocity modeling from Wyllie time average model and Kuster-Toksoz rock physics model. To perform the modeling, image analysis routines were undertaken for quantifying the pore aspect ratio that is assumed to represent the rocks pore structure. In addition, porosity and mineral fraction required for velocity modeling were also quantified by using integrated neural network and image analysis technique. It was found that the Kuster-Toksoz gives the closer prediction to the measured velocity as compared to the Wyllie time average model. We also conclude that Wyllie time average that does not incorporate the pore structure parameter deviates significantly for samples having more than 40% porosity. Utilizing this approach we found a good agreement between numerical experiment and theoretically derived rock physics model for estimating the effective seismic wave velocity of rock.« less

Dewetting of silica surfaces upon reactions with supercritical CO2 and brine: pore-scale studies in micromodels.

PubMed

Kim, Yongman; Wan, Jiamin; Kneafsey, Timothy J; Tokunaga, Tetsu K

2012-04-03

Wettability of reservoir minerals and rocks is a critical factor controlling CO(2) mobility, residual trapping, and safe-storage in geologic carbon sequestration, and currently is the factor imparting the greatest uncertainty in predicting capillary behavior in porous media. Very little information on wettability in supercritical CO(2) (scCO(2))-mineral-brine systems is available. We studied pore-scale wettability and wettability alteration in scCO(2)-silica-brine systems using engineered micromodels (transparent pore networks), at 8.5 MPa and 45 °C, over a wide range of NaCl concentrations up to 5.0 M. Dewetting of silica surfaces upon reactions with scCO(2) was observed through water film thinning, water droplet formation, and contact angle increases within single pores. The brine contact angles increased from initial values near 0° up to 80° with larger increases under higher ionic strength conditions. Given the abundance of silica surfaces in reservoirs and caprocks, these results indicate that CO(2) induced dewetting may have important consequences on CO(2) sequestration including reducing capillary entry pressure, and altering quantities of CO(2) residual trapping, relative permeability, and caprock integrity.

Seismic properties of fluid bearing formations in magmatic geothermal systems: can we directly detect geothermal activity with seismic methods?

NASA Astrophysics Data System (ADS)

Grab, Melchior; Scott, Samuel; Quintal, Beatriz; Caspari, Eva; Maurer, Hansruedi; Greenhalgh, Stewart

2016-04-01

Seismic methods are amongst the most common techniques to explore the earth's subsurface. Seismic properties such as velocities, impedance contrasts and attenuation enable the characterization of the rocks in a geothermal system. The most important goal of geothermal exploration, however, is to describe the enthalpy state of the pore fluids, which act as the main transport medium for the geothermal heat, and to detect permeable structures such as fracture networks, which control the movement of these pore fluids in the subsurface. Since the quantities measured with seismic methods are only indirectly related with the fluid state and the rock permeability, the interpretation of seismic datasets is difficult and usually delivers ambiguous results. To help overcome this problem, we use a numerical modeling tool that quantifies the seismic properties of fractured rock formations that are typically found in magmatic geothermal systems. We incorporate the physics of the pore fluids, ranging from the liquid to the boiling and ultimately vapor state. Furthermore, we consider the hydromechanics of permeable structures at different scales from small cooling joints to large caldera faults as are known to be present in volcanic systems. Our modeling techniques simulate oscillatory compressibility and shear tests and yield the P- and S-wave velocities and attenuation factors of fluid saturated fractured rock volumes. To apply this modeling technique to realistic scenarios, numerous input parameters need to be indentified. The properties of the rock matrix and individual fractures were derived from extensive literature research including a large number of laboratory-based studies. The geometries of fracture networks were provided by structural geologists from their published studies of outcrops. Finally, the physical properties of the pore fluid, ranging from those at ambient pressures and temperatures up to the supercritical conditions, were taken from the fluid physics literature. The results of this study allow us to describe the seismic properties as a function of hydrothermal and geological features. We use it in a forward seismic modeling study to examine how the seismic response changes with temporally and/or spatially varying fluid properties.

High Fidelity Simulations of Large-Scale Wireless Networks (Plus-Up)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Onunkwo, Uzoma

Sandia has built a strong reputation in scalable network simulation and emulation for cyber security studies to protect our nation’s critical information infrastructures. Georgia Tech has preeminent reputation in academia for excellence in scalable discrete event simulations, with strong emphasis on simulating cyber networks. Many of the experts in this field, such as Dr. Richard Fujimoto, Dr. George Riley, and Dr. Chris Carothers, have strong affiliations with Georgia Tech. The collaborative relationship that we intend to immediately pursue is in high fidelity simulations of practical large-scale wireless networks using ns-3 simulator via Dr. George Riley. This project will have mutualmore » benefits in bolstering both institutions’ expertise and reputation in the field of scalable simulation for cyber-security studies. This project promises to address high fidelity simulations of large-scale wireless networks. This proposed collaboration is directly in line with Georgia Tech’s goals for developing and expanding the Communications Systems Center, the Georgia Tech Broadband Institute, and Georgia Tech Information Security Center along with its yearly Emerging Cyber Threats Report. At Sandia, this work benefits the defense systems and assessment area with promise for large-scale assessment of cyber security needs and vulnerabilities of our nation’s critical cyber infrastructures exposed to wireless communications.« less

Pore geometry effects on intrapore viscous to inertial flows and on effective hydraulic parameters

NASA Astrophysics Data System (ADS)

Chaudhary, Kuldeep; Cardenas, M. Bayani; Deng, Wen; Bennett, Philip C.

2013-02-01

In this article, the effects of different diverging-converging pore geometries were investigated, and the microscale fluid flow and effective hydraulic properties from these pores were compared with that of a pipe from viscous to inertial laminar flow regimes. The flow fields are obtained using computational fluid dynamics, and the comparative analysis is based on a new dimensionless hydraulic shape factor β, which is the "specific surface" scaled by the length of pores. Results from all diverging-converging pores show an inverse pattern in velocity and vorticity distributions relative to the pipe flow. The hydraulic conductivity K of all pores is dependent on and can be predicted from β with a power function with an exponent of 3/2. The differences in K are due to the differences in distribution of local friction drag on the pore walls. At Reynolds number (Re) ˜ 0 flows, viscous eddies are found to exist almost in all pores in different sizes, but not in the pipe. Eddies grow when Re → 1 and leads to the failure of Darcy's law. During non-Darcy or Forchheimer flows, the apparent hydraulic conductivity Ka decreases due to the growth of eddies, which constricts the bulk flow region. At Re > 1, the rate of decrease in Ka increases, and at Re >> 1, it decreases to where the change in Ka ≈ 0, and flows once again exhibits a Darcy-type relationship. The degree of nonlinearity during non-Darcy flow decreases for pores with increasing β. The nonlinear flow behavior becomes weaker as β increases to its maximum value in the pipe, which shows no nonlinearity in the flow; in essence, Darcy's law stays valid in the pipe at all laminar flow conditions. The diverging-converging geometry in pores plays a critical role in modifying the intrapore fluid flow, implying that this property should be incorporated in effective larger-scale models, e.g., pore-network models.

Experimental Study of Porosity Changes in Shale Caprocks Exposed to CO 2-Saturated Brines I: Evolution of Mineralogy, Pore Connectivity, Pore Size Distribution, and Surface Area

DOE PAGES

Mouzakis, Katherine M.; Navarre-Sitchler, Alexis K.; Rother, Gernot; ...

2016-07-18

Carbon capture, utilization, and storage, one proposed method of reducing anthropogenic emissions of CO 2, relies on low permeability formations, such as shales, above injection formations to prevent upward migration of the injected CO 2. Porosity in caprocks evaluated for sealing capacity before injection can be altered by geochemical reactions induced by dissolution of injected CO 2 into pore fluids, impacting long-term sealing capacity. Therefore, long-term performance of CO 2 sequestration sites may be dependent on both initial distribution and connectivity of pores in caprocks, and on changes induced by geochemical reaction after injection of CO 2, which are currentlymore » poorly understood. This paper presents results from an experimental study of changes to caprock porosity and pore network geometry in two caprock formations under conditions relevant to CO 2 sequestration. Pore connectivity and total porosity increased in the Gothic Shale; while total porosity increased but pore connectivity decreased in the Marine Tuscaloosa. Gothic Shale is a carbonate mudstone that contains volumetrically more carbonate minerals than Marine Tuscaloosa. Carbonate minerals dissolved to a greater extent than silicate minerals in Gothic Shale under high CO 2 conditions, leading to increased porosity at length scales <~200 nm that contributed to increased pore connectivity. In contrast, silicate minerals dissolved to a greater extent than carbonate minerals in Marine Tuscaloosa leading to increased porosity at all length scales, and specifically an increase in the number of pores >~1 μm. Mineral reactions also contributed to a decrease in pore connectivity, possibly as a result of precipitation in pore throats or hydration of the high percentage of clays. Finally, this study highlights the role that mineralogy of the caprock can play in geochemical response to CO 2 injection and resulting changes in sealing capacity in long-term CO 2 storage projects.« less

Using synchrotron X-ray microtomography to characterize the pore network of reservoir rocks: A case study on carbonates

NASA Astrophysics Data System (ADS)

Arzilli, F.; Cilona, A.; Mancini, L.; Tondi, E.

2016-09-01

In this work we propose a new methodology to calculate pore connectivity in granular rocks. This method is useful to characterize the pore networks of natural and laboratory compaction bands (CBs), and compare them with the host rock pore network. Data were collected using the synchrotron X-ray microtomography technique and quantitative analyses were carried out using the Pore3D software library. The porosity was calculated from segmented tridimensional images of deformed and pristine rocks. A process of skeletonization of the pore space was used to obtain the number of connected pores within the rock volume. By analyzing the skeletons the differences between natural and laboratory CBs were highlighted. The natural CB has a lower porosity than to the laboratory one. In natural CBs, the grain contacts appear welded, whereas laboratory CBs show irregular pore shape. Moreover, we assessed for the first time how pore connectivity evolves as a function of deformation, documenting the mechanism responsible for pore connectivity drop within the CBs.

Generalized three-dimensional lattice Boltzmann color-gradient method for immiscible two-phase pore-scale imbibition and drainage in porous media

NASA Astrophysics Data System (ADS)

Leclaire, Sébastien; Parmigiani, Andrea; Malaspinas, Orestis; Chopard, Bastien; Latt, Jonas

2017-03-01

This article presents a three-dimensional numerical framework for the simulation of fluid-fluid immiscible compounds in complex geometries, based on the multiple-relaxation-time lattice Boltzmann method to model the fluid dynamics and the color-gradient approach to model multicomponent flow interaction. New lattice weights for the lattices D3Q15, D3Q19, and D3Q27 that improve the Galilean invariance of the color-gradient model as well as for modeling the interfacial tension are derived and provided in the Appendix. The presented method proposes in particular an approach to model the interaction between the fluid compound and the solid, and to maintain a precise contact angle between the two-component interface and the wall. Contrarily to previous approaches proposed in the literature, this method yields accurate solutions even in complex geometries and does not suffer from numerical artifacts like nonphysical mass transfer along the solid wall, which is crucial for modeling imbibition-type problems. The article also proposes an approach to model inflow and outflow boundaries with the color-gradient method by generalizing the regularized boundary conditions. The numerical framework is first validated for three-dimensional (3D) stationary state (Jurin's law) and time-dependent (Washburn's law and capillary waves) problems. Then, the usefulness of the method for practical problems of pore-scale flow imbibition and drainage in porous media is demonstrated. Through the simulation of nonwetting displacement in two-dimensional random porous media networks, we show that the model properly reproduces three main invasion regimes (stable displacement, capillary fingering, and viscous fingering) as well as the saturating zone transition between these regimes. Finally, the ability to simulate immiscible two-component flow imbibition and drainage is validated, with excellent results, by numerical simulations in a Berea sandstone, a frequently used benchmark case used in this field, using a complex geometry that originates from a 3D scan of a porous sandstone. The methods presented in this article were implemented in the open-source PALABOS library, a general C++ matrix-based library well adapted for massive fluid flow parallel computation.

Pore configuration landscape of granular crystallization.

PubMed

Saadatfar, M; Takeuchi, H; Robins, V; Francois, N; Hiraoka, Y

2017-05-12

Uncovering grain-scale mechanisms that underlie the disorder-order transition in assemblies of dissipative, athermal particles is a fundamental problem with technological relevance. To date, the study of granular crystallization has mainly focussed on the symmetry of crystalline patterns while their emergence and growth from irregular clusters of grains remains largely unexplored. Here crystallization of three-dimensional packings of frictional spheres is studied at the grain-scale using X-ray tomography and persistent homology. The latter produces a map of the topological configurations of grains within static partially crystallized packings. Using numerical simulations, we show that similar maps are measured dynamically during the melting of a perfect crystal. This map encodes new information on the formation process of tetrahedral and octahedral pores, the building blocks of perfect crystals. Four key formation mechanisms of these pores reproduce the main changes of the map during crystallization and provide continuous deformation pathways representative of the crystallization dynamics.

Pore configuration landscape of granular crystallization

PubMed Central

Saadatfar, M.; Takeuchi, H.; Robins, V.; Francois, N.; Hiraoka, Y.

2017-01-01

Uncovering grain-scale mechanisms that underlie the disorder–order transition in assemblies of dissipative, athermal particles is a fundamental problem with technological relevance. To date, the study of granular crystallization has mainly focussed on the symmetry of crystalline patterns while their emergence and growth from irregular clusters of grains remains largely unexplored. Here crystallization of three-dimensional packings of frictional spheres is studied at the grain-scale using X-ray tomography and persistent homology. The latter produces a map of the topological configurations of grains within static partially crystallized packings. Using numerical simulations, we show that similar maps are measured dynamically during the melting of a perfect crystal. This map encodes new information on the formation process of tetrahedral and octahedral pores, the building blocks of perfect crystals. Four key formation mechanisms of these pores reproduce the main changes of the map during crystallization and provide continuous deformation pathways representative of the crystallization dynamics. PMID:28497794

Pore configuration landscape of granular crystallization

NASA Astrophysics Data System (ADS)

Saadatfar, M.; Takeuchi, H.; Robins, V.; Francois, N.; Hiraoka, Y.

2017-05-01

Uncovering grain-scale mechanisms that underlie the disorder-order transition in assemblies of dissipative, athermal particles is a fundamental problem with technological relevance. To date, the study of granular crystallization has mainly focussed on the symmetry of crystalline patterns while their emergence and growth from irregular clusters of grains remains largely unexplored. Here crystallization of three-dimensional packings of frictional spheres is studied at the grain-scale using X-ray tomography and persistent homology. The latter produces a map of the topological configurations of grains within static partially crystallized packings. Using numerical simulations, we show that similar maps are measured dynamically during the melting of a perfect crystal. This map encodes new information on the formation process of tetrahedral and octahedral pores, the building blocks of perfect crystals. Four key formation mechanisms of these pores reproduce the main changes of the map during crystallization and provide continuous deformation pathways representative of the crystallization dynamics.

Plasma flows and magnetic field interplay during the formation of a pore

NASA Astrophysics Data System (ADS)

Ermolli, I.; Cristaldi, A.; Giorgi, F.; Giannattasio, F.; Stangalini, M.; Romano, P.; Tritschler, A.; Zuccarello, F.

2017-04-01

Aims: Recent simulations of solar magneto-convection have offered new levels of understanding of the interplay between plasma motions and magnetic fields in evolving active regions. We aim at verifying some aspects of the formation of magnetic regions derived from recent numerical studies in observational data. Methods: We studied the formation of a pore in the active region (AR) NOAA 11462. We analysed data obtained with the Interferometric Bidimensional Spectrometer (IBIS) at the Dunn Solar Telescope on April 17, 2012, consisting of full Stokes measurements of the Fe I 617.3 nm lines. Furthermore, we analysed SDO/HMI observations in the continuum and vector magnetograms derived from the Fe I 617.3 nm line data taken from April 15 to 19, 2012. We estimated the magnetic field strength and vector components and the line-of-sight (LOS) and horizontal motions in the photospheric region hosting the pore formation. We discuss our results in light of other observational studies and recent advances of numerical simulations. Results: The pore formation occurs in less than 1 h in the leading region of the AR. We observe that the evolution of the flux patch in the leading part of the AR is faster (<12 h) than the evolution (20-30 h) of the more diffuse and smaller scale flux patches in the trailing region. During the pore formation, the ratio between magnetic and dark area decreases from 5 to 2. We observe strong downflows at the forming pore boundary and diverging proper motions of plasma in the vicinity of the evolving feature that are directed towards the forming pore. The average values and trends of the various quantities estimated in the AR are in agreement with results of former observational studies of steady pores and with their modelled counterparts, as seen in recent numerical simulations of a rising-tube process. The agreement with the outcomes of the numerical studies holds for both the signatures of the flux emergence process (e.g. appearance of small-scale mixed polarity patterns and elongated granules) and the evolution of the region. The processes driving the formation of the pore are identified with the emergence of a magnetic flux concentration and the subsequent reorganization of the emerged flux, by the combined effect of velocity and magnetic field, in and around the evolving structure. Movies associated to Figs. 1 and 4 are available at http://www.aanda.org

Reactive Transport at the Pore Scale with Applications to the Dissolution of Carbonate Rocks for CO2 Sequestration Operations

NASA Astrophysics Data System (ADS)

Boek, E.; Gray, F.; Welch, N.; Shah, S.; Crawshaw, J.

2014-12-01

In CO2 sequestration operations, CO2 injected into a brine aquifer dissolves in the liquid to create an acidic solution. This may result in dissolution of the mineral grains in the porous medium. Experimentally, it is hard to investigate this process at the pore scale. Therefore we develop a new hybrid particle simulation algorithm to study the dissolution of solid objects in a laminar flow field, as encountered in porous media flow situations. First, we calculate the flow field using a multi-relaxation-time lattice Boltzmann (LB) algorithm implemented on GPUs, which demonstrates a very efficient use of the GPU device and a considerable performance increase over CPU calculations. Second, using a stochastic particle approach, we solve the advection-diffusion equation for a single reactive species and dissolve solid voxels according to our reaction model. To validate our simulation, we first calculate the dissolution of a solid sphere as a function of time under quiescent conditions. We compare with the analytical solution for this problem [1] and find good agreement. Then we consider the dissolution of a solid sphere in a laminar flow field and observe a significant change in the sphericity with time due to the coupled dissolution - flow process. Second, we calculate the dissolution of a cylinder in channel flow in direct comparison with corresponding dissolution experiments. We discuss the evolution of the shape and dissolution rate. Finally, we calculate the dissolution of carbonate rock samples at the pore scale in direct comparison with micro-CT experiments. This work builds on our recent research on calculation of multi-phase flow [2], [3] and hydrodynamic dispersion and molecular propagator distributions for solute transport in homogeneous and heterogeneous porous media using LB simulations [4]. It turns out that the hybrid simulation model is a suitable tool to study reactive flow processes at the pore scale. This is of great importance for CO2 storage and Enhanced Oil Recovery applications. References[1] Rice, R. G. and Do, D.D., Chem. Eng. Sci., 61, 775-778 (2006)[2] Boek, E.S. and Venturoli, M., Comp. and Maths with Appl. 59, 2305-2314 (2010)[3] Yang, J. and Boek, E.S., Comp. and Maths with Appl. 65, 882-890 (2013)[4] Yang, J. Crawshaw, J. and Boek, E.S., Water Resources Research 49, 8531-8538 (2013)

A pore-scale numerical method for simulating low-salinity waterflooding in porous media

NASA Astrophysics Data System (ADS)

Jiang, F.; Yang, J.; Tsuji, T.

2017-12-01

Low-salinity (LS)water injection has been attracting attention as a practical oil recovery technique because of its low cost and high efficiency in recent years. Many researchers conducted laboratory and observed its significant benefits compared to conventional high-salinity (HS) waterflooding. However, the fundamental mechanisms remain poorly understood. Different mechanisms such as fine migration, wettability alteration have been proposed to explain this low-salinity effect. Here, we aim to focus on investigating the effect of wettability alteration on the recovery efficiency. For this purpose, we proposed a pore scale numerical method to quantitatively evaluate the impact of salinity concentration on the sweep efficiency. We first developed the pore scale model by coupling the convection-diffusion model for tracking the concentration change and the lattice Boltzmann model for two-phase flow behavior, and assuming that a reduction of water salinity leads to localised wettability alteration. The model is then validated by simulating the contact angle change of an oil droplet attached to a clay substrate. Finally, the method was applied on a real rock geometry extracted from the micro-CT images of Berea sandstone. The results indicate that the initial wettability state of the system and the extent of wettability alteration are important in predicting the improvement of oil recovery due to LS brine injection. This work was supported by JSPS KAKENHI Grant Numbers 16K18331.

Modeling a Million-Node Slim Fly Network Using Parallel Discrete-Event Simulation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wolfe, Noah; Carothers, Christopher; Mubarak, Misbah

As supercomputers close in on exascale performance, the increased number of processors and processing power translates to an increased demand on the underlying network interconnect. The Slim Fly network topology, a new lowdiameter and low-latency interconnection network, is gaining interest as one possible solution for next-generation supercomputing interconnect systems. In this paper, we present a high-fidelity Slim Fly it-level model leveraging the Rensselaer Optimistic Simulation System (ROSS) and Co-Design of Exascale Storage (CODES) frameworks. We validate our Slim Fly model with the Kathareios et al. Slim Fly model results provided at moderately sized network scales. We further scale the modelmore » size up to n unprecedented 1 million compute nodes; and through visualization of network simulation metrics such as link bandwidth, packet latency, and port occupancy, we get an insight into the network behavior at the million-node scale. We also show linear strong scaling of the Slim Fly model on an Intel cluster achieving a peak event rate of 36 million events per second using 128 MPI tasks to process 7 billion events. Detailed analysis of the underlying discrete-event simulation performance shows that a million-node Slim Fly model simulation can execute in 198 seconds on the Intel cluster.« less

Observations of the Dynamic Connectivity of the Non-Wetting Phase During Steady State Flow at the Pore Scale Using 3D X-ray Microtomography

NASA Astrophysics Data System (ADS)

Reynolds, C. A.; Menke, H. P.; Blunt, M. J.; Krevor, S. C.

2015-12-01

We observe a new type of non-wetting phase flow using time-resolved pore scale imaging. The traditional conceptual model of drainage involves a non-wetting phase invading a porous medium saturated with a wetting phase as either a fixed, connected flow path through the centres of pores or as discrete ganglia which move individually through the pore space, depending on the capillary number. We observe a new type of flow behaviour at low capillary number in which the flow of the non-wetting phase occurs through networks of persistent ganglia that occupy the large pores but continuously rearrange their connectivity (Figure 1). Disconnections and reconnections occur randomly to provide short-lived pseudo-steady state flow paths between pores. This process is distinctly different to the notion of flowing ganglia which coalesce and break-up. The size distribution of ganglia is dependent on capillary number. Experiments were performed by co-injecting N2and 25 wt% KI brine into a Bentheimer sandstone core (4mm diameter, 35mm length) at 50°C and 10 MPa. Drainage was performed at three flow rates (0.04, 0.3 and 1 ml/min) at a constant fractional flow of 0.5 and the variation in ganglia populations and connectivity observed. We obtained images of the pore space during steady state flow with a time resolution of 43 s over 1-2 hours. Experiments were performed at the Diamond Light Source synchrotron. Figure 1. The position of N2 in the pore space during steady state flow is summed over 40 time steps. White indicates that N2 occupies the space over >38 time steps and red <5 time steps.

Scaling of counter-current imbibition recovery curves using artificial neural networks

NASA Astrophysics Data System (ADS)

Jafari, Iman; Masihi, Mohsen; Nasiri Zarandi, Masoud

2018-06-01

Scaling imbibition curves are of great importance in the characterization and simulation of oil production from naturally fractured reservoirs. Different parameters such as matrix porosity and permeability, oil and water viscosities, matrix dimensions, and oil/water interfacial tensions have an effective on the imbibition process. Studies on the scaling imbibition curves along with the consideration of different assumptions have resulted in various scaling equations. In this work, using an artificial neural network (ANN) method, a novel technique is presented for scaling imbibition recovery curves, which can be used for scaling the experimental and field-scale imbibition cases. The imbibition recovery curves for training and testing the neural network were gathered through the simulation of different scenarios using a commercial reservoir simulator. In this ANN-based method, six parameters were assumed to have an effect on the imbibition process and were considered as the inputs for training the network. Using the ‘Bayesian regularization’ training algorithm, the network was trained and tested. Training and testing phases showed superior results in comparison with the other scaling methods. It is concluded that using the new technique is useful for scaling imbibition recovery curves, especially for complex cases, for which the common scaling methods are not designed.

Mechanical trapping of particles in granular media

NASA Astrophysics Data System (ADS)

Kerimov, Abdulla; Mavko, Gary; Mukerji, Tapan; Al Ibrahim, Mustafa A.

2018-02-01

Mechanical trapping of fine particles in the pores of granular materials is an essential mechanism in a wide variety of natural and industrial filtration processes. The progress of invading particles is primarily limited by the network of pore throats and connected pathways encountered by the particles during their motion through the porous medium. Trapping of invading particles is limited to a depth defined by the size, shape, and distribution of the invading particles with respect to the size, shape, and distribution of the host porous matrix. Therefore, the trapping process, in principle, can be used to obtain information about geometrical properties, such as pore throat and particle size, of the underlying host matrix. A numerical framework is developed to simulate the mechanical trapping of fine particles in porous granular media with prescribed host particle size, shape, and distribution. The trapping of invading particles is systematically modeled in host packings with different host particle distributions: monodisperse, bidisperse, and polydisperse distributions of host particle sizes. Our simulation results show quantitatively and qualitatively to what extent trapping behavior is different in the generated monodisperse, bidisperse, and polydisperse packings of spherical particles. Depending on host particle size and distribution, the information about extreme estimates of minimal pore throat sizes of the connected pathways in the underlying host matrix can be inferred from trapping features, such as the fraction of trapped particles as a function of invading particle size. The presence of connected pathways with minimum and maximum of minimal pore throat diameters can be directly obtained from trapping features. This limited information about the extreme estimates of pore throat sizes of the connected pathways in the host granular media inferred from our numerical simulations is consistent with simple geometrical estimates of extreme value of pore and throat sizes of the densest structural arrangements of spherical particles and geometrical Delaunay tessellation analysis of the pore space of host granular media. Our results suggest simple relations between the host particle size and trapping features. These relationships can be potentially used to describe both the dynamics of the mechanical trapping process and the geometrical properties of the host granular media.

Mechanical trapping of particles in granular media.

PubMed

Kerimov, Abdulla; Mavko, Gary; Mukerji, Tapan; Al Ibrahim, Mustafa A

2018-02-01

Mechanical trapping of fine particles in the pores of granular materials is an essential mechanism in a wide variety of natural and industrial filtration processes. The progress of invading particles is primarily limited by the network of pore throats and connected pathways encountered by the particles during their motion through the porous medium. Trapping of invading particles is limited to a depth defined by the size, shape, and distribution of the invading particles with respect to the size, shape, and distribution of the host porous matrix. Therefore, the trapping process, in principle, can be used to obtain information about geometrical properties, such as pore throat and particle size, of the underlying host matrix. A numerical framework is developed to simulate the mechanical trapping of fine particles in porous granular media with prescribed host particle size, shape, and distribution. The trapping of invading particles is systematically modeled in host packings with different host particle distributions: monodisperse, bidisperse, and polydisperse distributions of host particle sizes. Our simulation results show quantitatively and qualitatively to what extent trapping behavior is different in the generated monodisperse, bidisperse, and polydisperse packings of spherical particles. Depending on host particle size and distribution, the information about extreme estimates of minimal pore throat sizes of the connected pathways in the underlying host matrix can be inferred from trapping features, such as the fraction of trapped particles as a function of invading particle size. The presence of connected pathways with minimum and maximum of minimal pore throat diameters can be directly obtained from trapping features. This limited information about the extreme estimates of pore throat sizes of the connected pathways in the host granular media inferred from our numerical simulations is consistent with simple geometrical estimates of extreme value of pore and throat sizes of the densest structural arrangements of spherical particles and geometrical Delaunay tessellation analysis of the pore space of host granular media. Our results suggest simple relations between the host particle size and trapping features. These relationships can be potentially used to describe both the dynamics of the mechanical trapping process and the geometrical properties of the host granular media.

Scale-dependent diffusion anisotropy in nanoporous silicon

PubMed Central

Kondrashova, Daria; Lauerer, Alexander; Mehlhorn, Dirk; Jobic, Hervé; Feldhoff, Armin; Thommes, Matthias; Chakraborty, Dipanjan; Gommes, Cedric; Zecevic, Jovana; de Jongh, Petra; Bunde, Armin; Kärger, Jörg; Valiullin, Rustem

2017-01-01

Nanoporous silicon produced by electrochemical etching of highly B-doped p-type silicon wafers can be prepared with tubular pores imbedded in a silicon matrix. Such materials have found many technological applications and provide a useful model system for studying phase transitions under confinement. This paper reports a joint experimental and simulation study of diffusion in such materials, covering displacements from molecular dimensions up to tens of micrometers with carefully selected probe molecules. In addition to mass transfer through the channels, diffusion (at much smaller rates) is also found to occur in directions perpendicular to the channels, thus providing clear evidence of connectivity. With increasing displacements, propagation in both axial and transversal directions is progressively retarded, suggesting a scale-dependent, hierarchical distribution of transport resistances (“constrictions” in the channels) and of shortcuts (connecting “bridges”) between adjacent channels. The experimental evidence from these studies is confirmed by molecular dynamics (MD) simulation in the range of atomistic displacements and rationalized with a simple model of statistically distributed “constrictions” and “bridges” for displacements in the micrometer range via dynamic Monte Carlo (DMC) simulation. Both ranges are demonstrated to be mutually transferrable by DMC simulations based on the pore space topology determined by electron tomography. PMID:28106047

Performance Comparison of the Digital Neuromorphic Hardware SpiNNaker and the Neural Network Simulation Software NEST for a Full-Scale Cortical Microcircuit Model

PubMed Central

van Albada, Sacha J.; Rowley, Andrew G.; Senk, Johanna; Hopkins, Michael; Schmidt, Maximilian; Stokes, Alan B.; Lester, David R.; Diesmann, Markus; Furber, Steve B.

2018-01-01

The digital neuromorphic hardware SpiNNaker has been developed with the aim of enabling large-scale neural network simulations in real time and with low power consumption. Real-time performance is achieved with 1 ms integration time steps, and thus applies to neural networks for which faster time scales of the dynamics can be neglected. By slowing down the simulation, shorter integration time steps and hence faster time scales, which are often biologically relevant, can be incorporated. We here describe the first full-scale simulations of a cortical microcircuit with biological time scales on SpiNNaker. Since about half the synapses onto the neurons arise within the microcircuit, larger cortical circuits have only moderately more synapses per neuron. Therefore, the full-scale microcircuit paves the way for simulating cortical circuits of arbitrary size. With approximately 80, 000 neurons and 0.3 billion synapses, this model is the largest simulated on SpiNNaker to date. The scale-up is enabled by recent developments in the SpiNNaker software stack that allow simulations to be spread across multiple boards. Comparison with simulations using the NEST software on a high-performance cluster shows that both simulators can reach a similar accuracy, despite the fixed-point arithmetic of SpiNNaker, demonstrating the usability of SpiNNaker for computational neuroscience applications with biological time scales and large network size. The runtime and power consumption are also assessed for both simulators on the example of the cortical microcircuit model. To obtain an accuracy similar to that of NEST with 0.1 ms time steps, SpiNNaker requires a slowdown factor of around 20 compared to real time. The runtime for NEST saturates around 3 times real time using hybrid parallelization with MPI and multi-threading. However, achieving this runtime comes at the cost of increased power and energy consumption. The lowest total energy consumption for NEST is reached at around 144 parallel threads and 4.6 times slowdown. At this setting, NEST and SpiNNaker have a comparable energy consumption per synaptic event. Our results widen the application domain of SpiNNaker and help guide its development, showing that further optimizations such as synapse-centric network representation are necessary to enable real-time simulation of large biological neural networks. PMID:29875620

Predicting the response of soil organic matter microbial decomposition to moisture

NASA Astrophysics Data System (ADS)

Chenu, Claire; Garnier, Patricia; Monga, Olivier; Moyano, Fernando; Pot, Valérie; Nunan, Naoise; Coucheney, Elsa; Otten, Wilfred

2014-05-01

Next to temperature, soil moisture is a main driver of soil C and N transformations in soils, because it affects microbial activity and survival. The moisture sensitivity of soil organic matter decay may be a source of uncertainty of similar magnitude to that of the temperature sensitivity and receives much less attention. The basic concepts and mechanisms relating soil water to microorganisms were identified early (i.e. in steady state conditions : direct effects on microbial physiology, diffusion substrates, nutrients, extracellular enzymes, diffusion of oxygen, movement of microorganisms). However, accounting for how moisture controls soil microbial activity remains essentially empirical and poorly accounts for soil characteristics. Soil microorganisms live in a complex 3-D framework of mineral and organic particles defining pores of various sizes, connections with adjacent pores, and with pore walls of contrasted nature, which result in a variety of microhabitats. The water regime to which microorganisms are exposed can be predicted to depend the size and connectivity of pores in which they are located. Furthermore, the spatial distribution of microorganisms as well as that of organic matter is very heterogeneous, determining the diffusion distances between substrates and decomposers. A new generation of pore scale models of C dynamics in soil may challenge the difficulty of modelling such a complex system. These models are based on an explicit representation of soil structure (i.e. soil particles and voids), microorganisms and organic matter localisation. We tested here the ability of such a model to account for changes in microbial respiration with soil moisture. In the model MOSAIC II, soil pore space is described using a sphere network coming from a geometrical modelling algorithm. MicroCT tomography images were used to implement this representation of soil structure. A biological sub-model describes the hydrolysis of insoluble SOM into dissolved organic matter, its assimilation, respiration and microbial mortality. A recent improvement of the model was the description of the diffusion of soluble organic matter. We tested the model using the results from an experiment where a simple substrate (fructose) was decomposed by bacteria within a simple media (sand). Separate incubations in microcosms were carried out using five different bacterial communities at two different moisture conditions corresponding to water potentials of -0.01 and -0.1 bars. We calibrated the biological parameters using the experimental data obtained at high water content and we tested the model without any parameters change at low water content. Both the experiments and simulations showed a decrease in mineralisation with a decrease of water content, of which pattern depended on the bacterial species and its physiological characteristics. The model was able to correctly simulate the decrease of connectivity between substrate and microorganism due the decrease of water content. The potential and required developments of such models in describing how heterotrophic respiration is affected by micro-scale distribution and processes in soils and in testing scenarios regarding water regimes in a changing climate is discussed.

Toward direct pore-scale modeling of three-phase displacements

NASA Astrophysics Data System (ADS)

Mohammadmoradi, Peyman; Kantzas, Apostolos

2017-12-01

A stable spreading film between water and gas can extract a significant amount of bypassed non-aqueous phase liquid (NAPL) through immiscible three-phase gas/water injection cycles. In this study, the pore-scale displacement mechanisms by which NAPL is mobilized are incorporated into a three-dimensional pore morphology-based model under water-wet and capillary equilibrium conditions. The approach is pixel-based and the sequence of invasions is determined by the fluids' connectivity and the threshold capillary pressure of the advancing interfaces. In addition to the determination of three-phase spatial saturation profiles, residuals, and capillary pressure curves, dynamic finite element simulations are utilized to predict the effective permeabilities of the rock microtomographic images as reasonable representations of the geological formations under study. All the influential features during immiscible fluid flow in pore-level domains including wetting and spreading films, saturation hysteresis, capillary trapping, connectivity, and interface development strategies are taken into account. The capabilities of the model are demonstrated by the successful prediction of saturation functions for Berea sandstone and the accurate reconstruction of three-phase fluid occupancies through a micromodel.

Direct numerical simulation of shear localization and decomposition reactions in shock-loaded HMX crystal

DOE PAGES

Austin, Ryan A.; Barton, Nathan R.; Reaugh, John E.; ...

2015-05-14

A numerical model is developed to study the shock wave ignition of HMX crystal. The model accounts for the coupling between crystal thermal/mechanical responses and chemical reactions that are driven by the temperature field. This allows for the direct numerical simulation of decomposition reactions in the hot spots formed by shock/impact loading. The model is used to simulate intragranular pore collapse under shock wave loading. In a reference case: (i) shear-enabled micro-jetting is responsible for a modest extent of reaction in the pore collapse region, and (ii) shear banding is found to be an important mode of localization. The shearmore » bands, which are filled with molten HMX, grow out of the pore collapse region and serve as potential ignition sites. The model predictions of shear banding and reactivity are found to be quite sensitive to the respective flow strengths of the solid and liquid phases. In this regard, it is shown that reasonable assumptions of liquid-HMX viscosity can lead to chemical reactions within the shear bands on a nanosecond time scale.« less

Convex hull approach for determining rock representative elementary volume for multiple petrophysical parameters using pore-scale imaging and Lattice-Boltzmann modelling

NASA Astrophysics Data System (ADS)

Shah, S. M.; Crawshaw, J. P.; Gray, F.; Yang, J.; Boek, E. S.

2017-06-01

In the last decade, the study of fluid flow in porous media has developed considerably due to the combination of X-ray Micro Computed Tomography (micro-CT) and advances in computational methods for solving complex fluid flow equations directly or indirectly on reconstructed three-dimensional pore space images. In this study, we calculate porosity and single phase permeability using micro-CT imaging and Lattice Boltzmann (LB) simulations for 8 different porous media: beadpacks (with bead sizes 50 μm and 350 μm), sandpacks (LV60 and HST95), sandstones (Berea, Clashach and Doddington) and a carbonate (Ketton). Combining the observed porosity and calculated single phase permeability, we shed new light on the existence and size of the Representative Element of Volume (REV) capturing the different scales of heterogeneity from the pore-scale imaging. Our study applies the concept of the 'Convex Hull' to calculate the REV by considering the two main macroscopic petrophysical parameters, porosity and single phase permeability, simultaneously. The shape of the hull can be used to identify strong correlation between the parameters or greatly differing convergence rates. To further enhance computational efficiency we note that the area of the convex hull (for well-chosen parameters such as the log of the permeability and the porosity) decays exponentially with sub-sample size so that only a few small simulations are needed to determine the system size needed to calculate the parameters to high accuracy (small convex hull area). Finally we propose using a characteristic length such as the pore size to choose an efficient absolute voxel size for the numerical rock.

Kinetic roughening and porosity scaling in film growth with subsurface lateral aggregation.

PubMed

Reis, F D A Aarão

2015-06-01

We study surface and bulk properties of porous films produced by a model in which particles incide perpendicularly to a substrate, interact with deposited neighbors in its trajectory, and aggregate laterally with probability of order a at each position. The model generalizes ballisticlike models by allowing attachment to particles below the outer surface. For small values of a, a crossover from uncorrelated deposition (UD) to correlated growth is observed. Simulations are performed in 1+1 and 2+1 dimensions. Extrapolation of effective exponents and comparison of roughness distributions confirm Kardar-Parisi-Zhang roughening of the outer surface for a>0. A scaling approach for small a predicts crossover times as a(-2/3) and local height fluctuations as a(-1/3) at the crossover, independent of substrate dimension. These relations are different from all previously studied models with crossovers from UD to correlated growth due to subsurface aggregation, which reduces scaling exponents. The same approach predicts the porosity and average pore height scaling as a(1/3) and a(-1/3), respectively, in good agreement with simulation results in 1+1 and 2+1 dimensions. These results may be useful for modeling samples with desired porosity and long pores.

Field-scale and wellbore modeling of compaction-induced casing failures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hilbert, L.B. Jr.; Gwinn, R.L.; Moroney, T.A.

1999-06-01

Presented in this paper are the results and verification of field- and wellbore-scale large deformation, elasto-plastic, geomechanical finite element models of reservoir compaction and associated casing damage. The models were developed as part of a multidisciplinary team project to reduce the number of costly well failures in the diatomite reservoir of the South Belridge Field near Bakersfield, California. Reservoir compaction of high porosity diatomite rock induces localized shearing deformations on horizontal weak-rock layers and geologic unconformities. The localized shearing deformations result in casing damage or failure. Two-dimensional, field-scale finite element models were used to develop relationships between field operations, surfacemore » subsidence, and shear-induced casing damage. Pore pressures were computed for eighteen years of simulated production and water injection, using a three-dimensional reservoir simulator. The pore pressures were input to the two-dimensional geomechanical field-scale model. Frictional contact surfaces were used to model localized shear deformations. To capture the complex casing-cement-rock interaction that governs casing damage and failure, three-dimensional models of a wellbore were constructed, including a frictional sliding surface to model localized shear deformation. Calculations were compared to field data for verification of the models.« less

Quantitative Characterization of the Microstructure and Transport Properties of Biopolymer Networks

PubMed Central

Jiao, Yang; Torquato, Salvatore

2012-01-01

Biopolymer networks are of fundamental importance to many biological processes in normal and tumorous tissues. In this paper, we employ the panoply of theoretical and simulation techniques developed for characterizing heterogeneous materials to quantify the microstructure and effective diffusive transport properties (diffusion coefficient De and mean survival time τ) of collagen type I networks at various collagen concentrations. In particular, we compute the pore-size probability density function P(δ) for the networks and present a variety of analytical estimates of the effective diffusion coefficient De for finite-sized diffusing particles, including the low-density approximation, the Ogston approximation, and the Torquato approximation. The Hashin-Strikman upper bound on the effective diffusion coefficient De and the pore-size lower bound on the mean survival time τ are used as benchmarks to test our analytical approximations and numerical results. Moreover, we generalize the efficient first-passage-time techniques for Brownian-motion simulations in suspensions of spheres to the case of fiber networks and compute the associated effective diffusion coefficient De as well as the mean survival time τ, which is related to nuclear magnetic resonance (NMR) relaxation times. Our numerical results for De are in excellent agreement with analytical results for simple network microstructures, such as periodic arrays of parallel cylinders. Specifically, the Torquato approximation provides the most accurate estimates of De for all collagen concentrations among all of the analytical approximations we consider. We formulate a universal curve for τ for the networks at different collagen concentrations, extending the work of Yeong and Torquato [J. Chem. Phys. 106, 8814 (1997)]. We apply rigorous cross-property relations to estimate the effective bulk modulus of collagen networks from a knowledge of the effective diffusion coefficient computed here. The use of cross-property relations to link other physical properties to the transport properties of collagen networks is also discussed. PMID:22683739

Mineral transformation controls speciation and pore-fluid transmission of contaminants in waste-weathered Hanford sediments

NASA Astrophysics Data System (ADS)

Perdrial, Nicolas; Thompson, Aaron; O'Day, Peggy A.; Steefel, Carl I.; Chorover, Jon

2014-09-01

Portions of the Hanford Site (WA, USA) vadose zone were subjected to weathering by caustic solutions during documented releases of high level radioactive waste (containing Sr, Cs and I) from leaking underground storage tanks. Previous studies have shown that waste-sediment interactions can promote variable incorporation of contaminants into neo-formed mineral products (including feldspathoids and zeolites), but processes regulating the subsequent contaminant release from these phases into infiltrating background pore waters remain poorly known. In this paper, reactive transport experiments were conducted with Hanford sediments previously weathered for one year in simulated hyper-alkaline waste solutions containing high or low 88Sr, 127I, and 133Cs concentrations, with or without CO2(aq). These waste-weathered sediments were leached in flow-through column experiments with simulated background pore water (characteristic of meteoric recharge) to measure contaminant release from solids formed during waste-sediment interaction. Contaminant sorption-desorption kinetics and mineral transformation reactions were both monitored using continuous-flow and wet-dry cycling regimes for ca. 300 pore volumes. Less than 20% of contaminant 133Cs and 88Sr mass and less than 40% 127I mass were released over the course of the experiment. To elucidate molecular processes limiting contaminant release, reacted sediments were studied with micro- (TEM and XRD) and molecular- (Sr K-edge EXAFS) scale methods. Contaminant dynamics in column experiments were principally controlled by rapid dissolution of labile solids and competitive exchange reactions. In initially feldspathoidic systems, time-dependent changes in the local zeolitic bonding environment observed with X-ray diffraction and EXAFS are responsible for limiting contaminant release. Linear combination fits and shell-by-shell analysis of Sr K-edge EXAFS data revealed modification in Sr-Si/Al distances within the zeolite cage. Wet-dry cycling did not affect significantly molecular-scale transformations relative to continuous-flow controls. Results indicate that contaminants bound to the solid phase in distinct micro- and molecular-scale coordinative environments can generate similar macro-scale release behaviors, highlighting the need for multi-scale interrogations to constrain mechanisms of reactive transport. Data also indicate that weathering-induced change in ion exchange selectivity coefficients should be incorporated in simulations of contaminant release from caustic high-level radioactive waste impacted sediments.

Fractal Characteristics of the Pore Network in Diatomites Using Mercury Porosimetry and Image Analysis

NASA Astrophysics Data System (ADS)

Stańczak, Grażyna; Rembiś, Marek; Figarska-Warchoł, Beata; Toboła, Tomasz

The complex pore space considerably affects the unique properties of diatomite and its significant potential for many industrial applications. The pore network in the diatomite from the Lower Miocene strata of the Skole nappe (the Jawornik deposit, SE Poland) has been investigated using a fractal approach. The fractal dimension of the pore-space volume was calculated using the Menger sponge as a model of a porous body and the mercury porosimetry data in a pore-throat diameter range between 10,000 and 10 nm. Based on the digital analyses of the two-dimensional images from thin sections taken under a scanning electron microscope at the backscattered electron mode at different magnifications, the authors tried to quantify the pore spaces of the diatomites using the box counting method. The results derived from the analyses of the pore-throat diameter distribution using mercury porosimetry have revealed that the pore space of the diatomite has the bifractal structure in two separated ranges of the pore-throat diameters considerably smaller than the pore-throat sizes corresponding to threshold pressures. Assuming that the fractal dimensions identified for the ranges of the smaller pore-throat diameters characterize the overall pore-throat network in the Jawornik diatomite, we can set apart the distribution of the pore-throat volume (necks) and the pore volume from the distribution of the pore-space volume (pores and necks together).

Water adsorption isotherms on porous onionlike carbonaceous particles. Simulations with the grand canonical Monte Carlo method

NASA Astrophysics Data System (ADS)

Hantal, György; Picaud, Sylvain; Hoang, Paul N. M.; Voloshin, Vladimir P.; Medvedev, Nikolai N.; Jedlovszky, Pál

2010-10-01

The grand canonical Monte Carlo method is used to simulate the adsorption isotherms of water molecules on different types of model soot particles. These soot models are constructed by first removing atoms from onion-fullerene structures in order to create randomly distributed pores inside the soot, and then performing molecular dynamics simulations, based on the reactive adaptive intermolecular reactive empirical bond order (AIREBO) description of the interaction between carbon atoms, to optimize the resulting structures. The obtained results clearly show that the main driving force of water adsorption on soot is the possibility of the formation of new water-water hydrogen bonds with the already adsorbed water molecules. The shape of the calculated water adsorption isotherms at 298 K strongly depends on the possible confinement of the water molecules in pores of the carbonaceous structure. We found that there are two important factors influencing the adsorption ability of soot. The first of these factors, dominating at low pressures, is the ability of the soot of accommodating the first adsorbed water molecules at strongly hydrophilic sites. The second factor concerns the size and shape of the pores, which should be such that the hydrogen bonding network of the water molecules filling them should be optimal. This second factor determines the adsorption properties at higher pressures.

Characterization of Biogenic Gas and Mineral Formation Process by Denitrification in Porous Media

NASA Astrophysics Data System (ADS)

Hall, C. A.; Kim, D.; Mahabadi, N.; van Paassen, L. A.

2017-12-01

Biologically mediated processes have been regarded and developed as an alternative approach to traditional ground improvement techniques. Denitrification has been investigated as a potential ground improvement process towards liquefaction hazard mitigation. During denitrification, microorganisms reduce nitrate to dinitrogen gas and facilitate calcium carbonate precipitation as a by-product under adequate environmental conditions. The formation of dinitrogen gas desaturates soils and allows for potential pore pressure dampening during earthquake events. While, precipitation of calcium carbonate can improve the mechanical properties by filling the voids and cementing soil particles. As a result of small changes in gas and mineral phases, the mechanical properties of soils can be significantly affected. Prior research has primarily focused on quantitative analysis of overall residual calcium carbonate mineral and biogenic gas products in lab-scale porous media. However, the distribution of these products at the pore-scale has not been well-investigated. In this research, denitrification is activated in a microfluidic chip simulating a homogenous pore structure. The denitrification process is monitored by sequential image capture, where gas and mineral phase changes are evaluated by image processing. Analysis of these images correspond with previous findings, which demonstrate that biogenic gas behaviour at the pore scale is affected by the balance between reaction, diffusion, and convection rates.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ruvinsky, Anatoly M., E-mail: anatoly.ruvinsky@astrazeneca.com; Center for Bioinformatics, The University of Kansas, Lawrence, Kansas 66047; Vakser, Ilya A.

Ferritin-like molecules show a remarkable combination of the evolutionary conserved activity of iron uptake and release that engage different pores in the conserved ferritin shell. It was hypothesized that pore selection and iron traffic depend on dynamic allostery with no conformational changes in the backbone. In this study, we detect the allosteric networks in Pseudomonas aeruginosa bacterioferritin (BfrB), bacterial ferritin (FtnA), and bullfrog M and L ferritins (Ftns) by a network-weaving algorithm (NWA) that passes threads of an allosteric network through highly correlated residues using hierarchical clustering. The residue-residue correlations are calculated in the packing-on elastic network model that introducesmore » atom packing into the common packing-off model. Applying NWA revealed that each of the molecules has an extended allosteric network mostly buried inside the ferritin shell. The structure of the networks is consistent with experimental observations of iron transport: The allosteric networks in BfrB and FtnA connect the ferroxidase center with the 4-fold pores and B-pores, leaving the 3-fold pores unengaged. In contrast, the allosteric network directly links the 3-fold pores with the 4-fold pores in M and L Ftns. The majority of the network residues are either on the inner surface or buried inside the subunit fold or at the subunit interfaces. We hypothesize that the ferritin structures evolved in a way to limit the influence of functionally unrelated events in the cytoplasm on the allosteric network to maintain stability of the translocation mechanisms. We showed that the residue-residue correlations and the resultant long-range cooperativity depend on the ferritin shell packing, which, in turn, depends on protein sequence composition. Switching from the packing-on to the packing-off model reduces correlations by 35%–38% so that no allosteric network can be found. The influence of the side-chain packing on the allosteric networks explains the diversity in mechanisms of iron traffic suggested by experimental approaches.« less

The Power Spectrum of Ionic Nanopore Currents: The Role of Ion Correlations.

PubMed

Zorkot, Mira; Golestanian, Ramin; Bonthuis, Douwe Jan

2016-04-13

We calculate the power spectrum of electric-field-driven ion transport through nanometer-scale membrane pores using both linearized mean-field theory and Langevin dynamics simulations. Remarkably, the linearized mean-field theory predicts a plateau in the power spectral density at low frequency ω, which is confirmed by the simulations at low ion concentration. At high ion concentration, however, the power spectral density follows a power law that is reminiscent of the 1/ω(α) dependence found experimentally at low frequency. On the basis of simulations with and without ion-ion interactions, we attribute the low-frequency power-law dependence to ion-ion correlations. We show that neither a static surface charge density, nor an increased pore length, nor an increased ion valency have a significant effect on the shape of the power spectral density at low frequency.

How to simulate global cosmic strings with large string tension

DOE Office of Scientific and Technical Information (OSTI.GOV)

Klaer, Vincent B.; Moore, Guy D., E-mail: vklaer@theorie.ikp.physik.tu-darmstadt.de, E-mail: guy.moore@physik.tu-darmstadt.de

Global string networks may be relevant in axion production in the early Universe, as well as other cosmological scenarios. Such networks contain a large hierarchy of scales between the string core scale and the Hubble scale, ln( f {sub a} / H ) ∼ 70, which influences the network dynamics by giving the strings large tensions T ≅ π f {sub a} {sup 2} ln( f {sub a} / H ). We present a new numerical approach to simulate such global string networks, capturing the tension without an exponentially large lattice.

Structure and dynamics of a silica melt in neutral confinement

NASA Astrophysics Data System (ADS)

Geske, Julian; Drossel, Barbara; Vogel, Michael

2017-04-01

We analyze the effects of spatial confinement on viscous silica using molecular dynamics simulations. For this purpose, we prepare a silica melt in a cylindrical pore, which is produced by pinning appropriate fractions of silicon and oxygen atoms in a bulk system after an equilibration period. In this way, the structure of the confined silica melt remains unaffected, while the confinement has a strong impact on the dynamics. We find that the structural relaxation of viscous silica is slowed down according to a double exponential law when approaching the pore wall. Moreover, we observe that static density correlations exist in the vicinity of the pore wall. Based on these effects, we determine dynamical and structural length scales of the silica melt. Both length scales show a similar increase upon cooling, with values on the order of the next-neighbor distances in the studied temperature range. Interestingly, we find no evidence that the growth of the length scales is affected by a fragile-to-strong transition of the silica melt. This observation casts serious doubts on the relevance of these length scales for the structural relaxation, at least for the studied glass former.

Structure and dynamics of a silica melt in neutral confinement.

PubMed

Geske, Julian; Drossel, Barbara; Vogel, Michael

2017-04-07

We analyze the effects of spatial confinement on viscous silica using molecular dynamics simulations. For this purpose, we prepare a silica melt in a cylindrical pore, which is produced by pinning appropriate fractions of silicon and oxygen atoms in a bulk system after an equilibration period. In this way, the structure of the confined silica melt remains unaffected, while the confinement has a strong impact on the dynamics. We find that the structural relaxation of viscous silica is slowed down according to a double exponential law when approaching the pore wall. Moreover, we observe that static density correlations exist in the vicinity of the pore wall. Based on these effects, we determine dynamical and structural length scales of the silica melt. Both length scales show a similar increase upon cooling, with values on the order of the next-neighbor distances in the studied temperature range. Interestingly, we find no evidence that the growth of the length scales is affected by a fragile-to-strong transition of the silica melt. This observation casts serious doubts on the relevance of these length scales for the structural relaxation, at least for the studied glass former.

Large scale modulation of high frequency acoustic waves in periodic porous media.

PubMed

Boutin, Claude; Rallu, Antoine; Hans, Stephane

2012-12-01

This paper deals with the description of the modulation at large scale of high frequency acoustic waves in gas saturated periodic porous media. High frequencies mean local dynamics at the pore scale and therefore absence of scale separation in the usual sense of homogenization. However, although the pressure is spatially varying in the pores (according to periodic eigenmodes), the mode amplitude can present a large scale modulation, thereby introducing another type of scale separation to which the asymptotic multi-scale procedure applies. The approach is first presented on a periodic network of inter-connected Helmholtz resonators. The equations governing the modulations carried by periodic eigenmodes, at frequencies close to their eigenfrequency, are derived. The number of cells on which the carrying periodic mode is defined is therefore a parameter of the modeling. In a second part, the asymptotic approach is developed for periodic porous media saturated by a perfect gas. Using the "multicells" periodic condition, one obtains the family of equations governing the amplitude modulation at large scale of high frequency waves. The significant difference between modulations of simple and multiple mode are evidenced and discussed. The features of the modulation (anisotropy, width of frequency band) are also analyzed.

FINAL REPORT: Mechanistically-Base Field Scale Models of Uranium Biogeochemistry from Upscaling Pore-Scale Experiments and Models

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wood, Brian D.

2013-11-04

Biogeochemical reactive transport processes in the subsurface environment are important to many contemporary environmental issues of significance to DOE. Quantification of risks and impacts associated with environmental management options, and design of remediation systems where needed, require that we have at our disposal reliable predictive tools (usually in the form of numerical simulation models). However, it is well known that even the most sophisticated reactive transport models available today have poor predictive power, particularly when applied at the field scale. Although the lack of predictive ability is associated in part with our inability to characterize the subsurface and limitations inmore » computational power, significant advances have been made in both of these areas in recent decades and can be expected to continue. In this research, we examined the upscaling (pore to Darcy and Darcy to field) the problem of bioremediation via biofilms in porous media. The principle idea was to start with a conceptual description of the bioremediation process at the pore scale, and apply upscaling methods to formally develop the appropriate upscaled model at the so-called Darcy scale. The purpose was to determine (1) what forms the upscaled models would take, and (2) how one might parameterize such upscaled models for applications to bioremediation in the field. We were able to effectively upscale the bioremediation process to explain how the pore-scale phenomena were linked to the field scale. The end product of this research was to produce a set of upscaled models that could be used to help predict field-scale bioremediation. These models were mechanistic, in the sense that they directly incorporated pore-scale information, but upscaled so that only the essential features of the process were needed to predict the effective parameters that appear in the model. In this way, a direct link between the microscale and the field scale was made, but the upscaling process helped inform potential users of the model what kinds of information would be needed to accurately characterize the system.« less

Hydrodynamic modeling of laser interaction with micro-structured targets

DOE PAGES

Velechovsky, Jan; Limpouch, Jiri; Liska, Richard; ...

2016-08-03

A model is developed for numerical simulations of laser absorption in plasmas made of porous materials, with particular interest in low-density foams. Laser absorption is treated on two spatial scales simultaneously. At the microscale, the expansion of a thin solid pore wall is modeled in one dimension and the information obtained is used in the macroscale fluid simulations for the description of the plasma homogenization behind the ionization front. This two-scale laser absorption model is implemented in the arbitrary Lagrangian–Eulerian hydrocode PALE. In conclusion, the numerical simulations of laser penetration into low-density foams compare favorably with published experimental data.

Initial characterization of mudstone nanoporosity with small angle neutron scattering using caprocks from carbon sequestration sites.

DOE Office of Scientific and Technical Information (OSTI.GOV)

McCray, John; Navarre-Sitchler, Alexis; Mouzakis, Katherine

Geological carbon sequestration relies on the principle that CO{sub 2} injected deep into the subsurface is unable to leak to the atmosphere. Structural trapping by a relatively impermeable caprock (often mudstone such as a shale) is the main trapping mechanism that is currently relied on for the first hundreds of years. Many of the pores of the caprock are of micrometer to nanometer scale. However, the distribution, geometry and volume of porosity at these scales are poorly characterized. Differences in pore shape and size can cause variation in capillary properties and fluid transport resulting in fluid pathways with different capillarymore » entry pressures in the same sample. Prediction of pore network properties for distinct geologic environments would result in significant advancement in our ability to model subsurface fluid flow. Specifically, prediction of fluid flow through caprocks of geologic CO{sub 2} sequestration reservoirs is a critical step in evaluating the risk of leakage to overlying aquifers. The micro- and nanoporosity was analyzed in four mudstones using small angle neutron scattering (SANS). These mudstones are caprocks of formations that are currently under study or being used for carbon sequestration projects and include the Marine Tuscaloosa Group, the Lower Tuscaloosa Group, the upper and lower shale members of the Kirtland Formation, and the Pennsylvanian Gothic shale. Total organic carbon varies from <0.3% to 4% by weight. Expandable clay contents range from 10% to {approx}40% in the Gothic shale and Kirtland Formation, respectively. Neutrons effectively scatter from interfaces between materials with differing scattering length density (i.e. minerals and pores). The intensity of scattered neutrons, I(Q), where Q is the scattering vector, gives information about the volume of pores and their arrangement in the sample. The slope of the scattering data when plotted as log I(Q) vs. log Q provides information about the fractality or geometry of the pore network. Results from this study, combined with high-resolution TEM imaging, provide insight into the differences in volume and geometry of porosity between these various mudstones.« less

Large-Scale Modeling of Epileptic Seizures: Scaling Properties of Two Parallel Neuronal Network Simulation Algorithms

DOE PAGES

Pesce, Lorenzo L.; Lee, Hyong C.; Hereld, Mark; ...

2013-01-01

Our limited understanding of the relationship between the behavior of individual neurons and large neuronal networks is an important limitation in current epilepsy research and may be one of the main causes of our inadequate ability to treat it. Addressing this problem directly via experiments is impossibly complex; thus, we have been developing and studying medium-large-scale simulations of detailed neuronal networks to guide us. Flexibility in the connection schemas and a complete description of the cortical tissue seem necessary for this purpose. In this paper we examine some of the basic issues encountered in these multiscale simulations. We have determinedmore » the detailed behavior of two such simulators on parallel computer systems. The observed memory and computation-time scaling behavior for a distributed memory implementation were very good over the range studied, both in terms of network sizes (2,000 to 400,000 neurons) and processor pool sizes (1 to 256 processors). Our simulations required between a few megabytes and about 150 gigabytes of RAM and lasted between a few minutes and about a week, well within the capability of most multinode clusters. Therefore, simulations of epileptic seizures on networks with millions of cells should be feasible on current supercomputers.« less

Assessing the Increase in Specific Surface Area for Electrospun Fibrous Network due to Pore Induction.

PubMed

Katsogiannis, Konstantinos Alexandros G; Vladisavljević, Goran T; Georgiadou, Stella; Rahmani, Ramin

2016-10-26

The effect of pore induction on increasing electrospun fibrous network specific surface area was investigated in this study. Theoretical models based on the available surface area of the fibrous network and exclusion of the surface area lost due to fiber-to-fiber contacts were developed. The models for calculation of the excluded area are based on Hertzian, Derjaguin-Muller-Toporov (DMT), and Johnson-Kendall-Roberts (JKR) contact models. Overall, the theoretical models correlated the network specific surface area to the material properties including density, surface tension, Young's modulus, Poisson's ratio, as well as network physical properties, such as density and geometrical characteristics including fiber radius, fiber aspect ratio and network thickness. Pore induction proved to increase the network specific surface area up to 52%, compared to the maximum surface area that could be achieved by nonporous fiber network with the same physical properties and geometrical characteristics. The model based on Johnson-Kendall-Roberts contact model describes accurately the fiber-to-fiber contact area under the experimental conditions used for pore generation. The experimental results and the theoretical model based on Johnson-Kendall-Roberts contact model show that the increase in network surface area due to pore induction can reach to up to 58%.

A forward analysis on the applicability of tracer breakthrough profiles in revealing the pore structure of tight gas sandstone and carbonate rocks

NASA Astrophysics Data System (ADS)

Mehmani, Ayaz; Mehmani, Yashar; Prodanović, Maša.; Balhoff, Matthew

2015-06-01

We explore tracer breakthrough profiles (TBP) as a macroscopic property to infer the pore-space topology of tight gas sandstone and carbonate rocks at the core scale. The following features were modeled via three-dimensional multiscale networks: microporosity within dissolved grains and pore-filling clay, cementation in the absence and presence of microporosity (each classified into uniform, pore-preferred, and throat-preferred modes), layering, vug, and microcrack inclusion. A priori knowledge of the extent and location of each process was assumed to be known. With the exception of an equal importance of macropores and pore-filling micropores, TBPs show little sensitivity to the fraction of micropores present. In general, significant sensitivity of the TBPs was observed for uniform and throat-preferred cementation. Layering parallel to the fluid flow direction had a considerable impact on TBPs whereas layering perpendicular to flow did not. Microcrack orientations seemed of minor importance in affecting TBPs. This article was corrected on 9 Nov 2015. See the end of the full text for details.

Hybrid approach combining multiple characterization techniques and simulations for microstructural analysis of proton exchange membrane fuel cell electrodes

NASA Astrophysics Data System (ADS)

Cetinbas, Firat C.; Ahluwalia, Rajesh K.; Kariuki, Nancy; De Andrade, Vincent; Fongalland, Dash; Smith, Linda; Sharman, Jonathan; Ferreira, Paulo; Rasouli, Somaye; Myers, Deborah J.

2017-03-01

The cost and performance of proton exchange membrane fuel cells strongly depend on the cathode electrode due to usage of expensive platinum (Pt) group metal catalyst and sluggish reaction kinetics. Development of low Pt content high performance cathodes requires comprehensive understanding of the electrode microstructure. In this study, a new approach is presented to characterize the detailed cathode electrode microstructure from nm to μm length scales by combining information from different experimental techniques. In this context, nano-scale X-ray computed tomography (nano-CT) is performed to extract the secondary pore space of the electrode. Transmission electron microscopy (TEM) is employed to determine primary C particle and Pt particle size distributions. X-ray scattering, with its ability to provide size distributions of orders of magnitude more particles than TEM, is used to confirm the TEM-determined size distributions. The number of primary pores that cannot be resolved by nano-CT is approximated using mercury intrusion porosimetry. An algorithm is developed to incorporate all these experimental data in one geometric representation. Upon validation of pore size distribution against gas adsorption and mercury intrusion porosimetry data, reconstructed ionomer size distribution is reported. In addition, transport related characteristics and effective properties are computed by performing simulations on the hybrid microstructure.

Inference of scale-free networks from gene expression time series.

PubMed

Daisuke, Tominaga; Horton, Paul

2006-04-01

Quantitative time-series observation of gene expression is becoming possible, for example by cell array technology. However, there are no practical methods with which to infer network structures using only observed time-series data. As most computational models of biological networks for continuous time-series data have a high degree of freedom, it is almost impossible to infer the correct structures. On the other hand, it has been reported that some kinds of biological networks, such as gene networks and metabolic pathways, may have scale-free properties. We hypothesize that the architecture of inferred biological network models can be restricted to scale-free networks. We developed an inference algorithm for biological networks using only time-series data by introducing such a restriction. We adopt the S-system as the network model, and a distributed genetic algorithm to optimize models to fit its simulated results to observed time series data. We have tested our algorithm on a case study (simulated data). We compared optimization under no restriction, which allows for a fully connected network, and under the restriction that the total number of links must equal that expected from a scale free network. The restriction reduced both false positive and false negative estimation of the links and also the differences between model simulation and the given time-series data.

Upscaling of dilution and mixing using a trajectory based Spatial Markov random walk model in a periodic flow domain

NASA Astrophysics Data System (ADS)

Sund, Nicole L.; Porta, Giovanni M.; Bolster, Diogo

2017-05-01

The Spatial Markov Model (SMM) is an upscaled model that has been used successfully to predict effective mean transport across a broad range of hydrologic settings. Here we propose a novel variant of the SMM, applicable to spatially periodic systems. This SMM is built using particle trajectories, rather than travel times. By applying the proposed SMM to a simple benchmark problem we demonstrate that it can predict mean effective transport, when compared to data from fully resolved direct numerical simulations. Next we propose a methodology for using this SMM framework to predict measures of mixing and dilution, that do not just depend on mean concentrations, but are strongly impacted by pore-scale concentration fluctuations. We use information from trajectories of particles to downscale and reconstruct pore-scale approximate concentration fields from which mixing and dilution measures are then calculated. The comparison between measurements from fully resolved simulations and predictions with the SMM agree very favorably.

Tests of peak flow scaling in simulated self-similar river networks

USGS Publications Warehouse

Menabde, M.; Veitzer, S.; Gupta, V.; Sivapalan, M.

2001-01-01

The effect of linear flow routing incorporating attenuation and network topology on peak flow scaling exponent is investigated for an instantaneously applied uniform runoff on simulated deterministic and random self-similar channel networks. The flow routing is modelled by a linear mass conservation equation for a discrete set of channel links connected in parallel and series, and having the same topology as the channel network. A quasi-analytical solution for the unit hydrograph is obtained in terms of recursion relations. The analysis of this solution shows that the peak flow has an asymptotically scaling dependence on the drainage area for deterministic Mandelbrot-Vicsek (MV) and Peano networks, as well as for a subclass of random self-similar channel networks. However, the scaling exponent is shown to be different from that predicted by the scaling properties of the maxima of the width functions. ?? 2001 Elsevier Science Ltd. All rights reserved.

Upscaling anomalous reactive kinetics (A+B-->C) from pore scale Lagrangian velocity analysis

NASA Astrophysics Data System (ADS)

De Anna, P.; Tartakovsky, A. M.; Le Borgne, T.; Dentz, M.

2011-12-01

Natural flow fields in porous media display a complex spatio-temporal organization due to heterogeneous geological structures at different scales. This multiscale disorder implies anomalous dispersion, mixing and reaction kinetics (Berkowitz et al. RG 2006, Tartakovsky PRE 2010). Here, we focus on the upscaling of anomalous kinetics arising from pore scale, non Gaussian and correlated, velocity distributions. We consider reactive front simulations, where a component A displaces a component B that saturates initially the porous domain. The reactive component C is produced at the dispersive front located at interface between the A and B domains. The simulations are performed with the SPH method. As the mixing zone grows, the total mass of C produced increases with time. The scaling of this evolution with time is different from that which would be obtained from the homogeneous advection dispersion reaction equation. This anomalous kinetics property is related to spatial structure of the reactive mixture, and its evolution with time under the combined action of advective and diffusive processes. We discuss the different scaling regimes arising depending on the dominant process that governs mixing. In order to upscale these processes, we analyze the Lagrangian velocity properties, which are characterized by the non Gaussian distributions and long range temporal correlation. The main origin of these properties is the existence of very low velocity regions where solute particles can remain trapped for a long time. Another source of strong correlation is the channeling of flow in localized high velocity regions, which created finger-like structures in the concentration field. We show the spatial Markovian, and temporal non Markovian, nature of the Lagrangian velocity field. Therefore, an upscaled model can be defined as a correlated Continuous Time Random Walk (Le Borgne et al. PRL 2008). A key feature of this model is the definition of a transition probability density for Lagrangian velocities across a characteristic correlation distance. We quantify this transition probability density from pore scale simulations and use it in the effective stochastic model. In this framework, we investigate the ability of this effective model to represent correctly dispersion and mixing.

Variational-based segmentation of bio-pores in tomographic images

NASA Astrophysics Data System (ADS)

Bauer, Benjamin; Cai, Xiaohao; Peth, Stephan; Schladitz, Katja; Steidl, Gabriele

2017-01-01

X-ray computed tomography (CT) combined with a quantitative analysis of the resulting volume images is a fruitful technique in soil science. However, the variations in X-ray attenuation due to different soil components keep the segmentation of single components within these highly heterogeneous samples a challenging problem. Particularly demanding are bio-pores due to their elongated shape and the low gray value difference to the surrounding soil structure. Recently, variational models in connection with algorithms from convex optimization were successfully applied for image segmentation. In this paper we apply these methods for the first time for the segmentation of bio-pores in CT images of soil samples. We introduce a novel convex model which enforces smooth boundaries of bio-pores and takes the varying attenuation values in the depth into account. Segmentation results are reported for different real-world 3D data sets as well as for simulated data. These results are compared with two gray value thresholding methods, namely indicator kriging and a global thresholding procedure, and with a morphological approach. Pros and cons of the methods are assessed by considering geometric features of the segmented bio-pore systems. The variational approach features well-connected smooth pores while not detecting smaller or shallower pores. This is an advantage in cases where the main bio-pores network is of interest and where infillings, e.g., excrements of earthworms, would result in losing pore connections as observed for the other thresholding methods.

DOE Office of Scientific and Technical Information (OSTI.GOV)

McCaskey, Alexander J.

There is a lack of state-of-the-art quantum computing simulation software that scales on heterogeneous systems like Titan. Tensor Network Quantum Virtual Machine (TNQVM) provides a quantum simulator that leverages a distributed network of GPUs to simulate quantum circuits in a manner that leverages recent results from tensor network theory.

Roughness Versus Charge Contributions to Representative Discrete Heterogeneity Underlying Mechanistic Prediction of Colloid Attachment, Detachment and Breakthrough-Elution Behavior Under Environmental Conditions.

NASA Astrophysics Data System (ADS)

Johnson, William; Farnsworth, Anna; Vanness, Kurt; Hilpert, Markus

2017-04-01

The key element of a mechanistic theory to predict colloid attachment in porous media under environmental conditions where colloid-collector repulsion exists (unfavorable conditions for attachment) is representation of the nano-scale surface heterogeneity (herein called discrete heterogeneity) that drives colloid attachment under unfavorable conditions. The observed modes of colloid attachment under unfavorable conditions emerge from simulations that incorporate discrete heterogeneity. Quantitative prediction of attachment (and detachment) requires capturing the sizes, spatial frequencies, and other properties of roughness asperities and charge heterodomains in discrete heterogeneity representations of different surfaces. The fact that a given discrete heterogeneity representation will interact differently with different-sized colloids as well as different ionic strengths for a given sized colloid allows backing out representative discrete heterogeneity via comparison of simulations to experiments performed across a range of colloid size, solution IS, and fluid velocity. This has been achieved on unfavorable smooth surfaces yielding quantitative prediction of attachment, and qualitative prediction of detachment in response to ionic strength or flow perturbations. Extending this treatment to rough surfaces, and representing the contributions of nanoscale roughness as well as charge heterogeneity is a focus of this talk. Another focus of this talk is the upscaling the pore scale simulations to produce contrasting breakthrough-elution behaviors at the continuum (column) scale that are observed, for example, for different-sized colloids, or same-sized colloids under different ionic strength conditions. The outcome of mechanistic pore scale simulations incorporating discrete heterogeneity and subsequent upscaling is that temporal processes such as blocking and ripening will emerge organically from these simulations, since these processes fundamentally stem from the limited sites available for attachment as represented in discrete heterogeneity.

Porosity and permeability determination of organic-rich Posidonia shales based on 3-D analyses by FIB-SEM microscopy

NASA Astrophysics Data System (ADS)

Grathoff, Georg H.; Peltz, Markus; Enzmann, Frieder; Kaufhold, Stephan

2016-07-01

The goal of this study is to better understand the porosity and permeability in shales to improve modelling fluid and gas flow related to shale diagenesis. Two samples (WIC and HAD) were investigated, both mid-Jurassic organic-rich Posidonia shales from Hils area, central Germany of different maturity (WIC R0 0.53 % and HAD R0 1.45 %). The method for image collection was focused ion beam (FIB) microscopy coupled with scanning electron microscopy (SEM). For image and data analysis Avizo and GeoDict was used. Porosity was calculated from segmented 3-D FIB based images and permeability was simulated by a Navier Stokes-Brinkman solver in the segmented images. Results show that the quantity and distribution of pore clusters and pores (≥ 40 nm) are similar. The largest pores are located within carbonates and clay minerals, whereas the smallest pores are within the matured organic matter. Orientation of the pores calculated as pore paths showed minor directional differences between the samples. Both samples have no continuous connectivity of pore clusters along the axes in the x, y, and z direction on the scale of 10 to 20 of micrometer, but do show connectivity on the micrometer scale. The volume of organic matter in the studied volume is representative of the total organic carbon (TOC) in the samples. Organic matter does show axis connectivity in the x, y, and z directions. With increasing maturity the porosity in organic matter increases from close to 0 to more than 5 %. These pores are small and in the large organic particles have little connection to the mineral matrix. Continuous pore size distributions are compared with mercury intrusion porosimetry (MIP) data. Differences between both methods are caused by resolution limits of the FIB-SEM and by the development of small pores during the maturation of the organic matter. Calculations show no permeability when only considering visible pores due to the lack of axis connectivity. Adding the organic matter with a background permeability of 1 × 10-21 m2 to the calculations, the total permeability increased by up to 1 order of magnitude for the low mature and decreases slightly for the overmature sample from the gas window. Anisotropy of permeability was observed. Permeability coefficients increase by 1 order of magnitude if simulations are performed parallel to the bedding. Our results compare well with experimental data from the literature suggesting that upscaling may be possible in the future as soon as maturity dependent organic matter permeability coefficients can be determined.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Austin, Ryan A.; Barton, Nathan R.; Reaugh, John E.

A numerical model is developed to study the shock wave ignition of HMX crystal. The model accounts for the coupling between crystal thermal/mechanical responses and chemical reactions that are driven by the temperature field. This allows for the direct numerical simulation of decomposition reactions in the hot spots formed by shock/impact loading. The model is used to simulate intragranular pore collapse under shock wave loading. In a reference case: (i) shear-enabled micro-jetting is responsible for a modest extent of reaction in the pore collapse region, and (ii) shear banding is found to be an important mode of localization. The shearmore » bands, which are filled with molten HMX, grow out of the pore collapse region and serve as potential ignition sites. The model predictions of shear banding and reactivity are found to be quite sensitive to the respective flow strengths of the solid and liquid phases. In this regard, it is shown that reasonable assumptions of liquid-HMX viscosity can lead to chemical reactions within the shear bands on a nanosecond time scale.« less

HRLSim: a high performance spiking neural network simulator for GPGPU clusters.

PubMed

Minkovich, Kirill; Thibeault, Corey M; O'Brien, Michael John; Nogin, Aleksey; Cho, Youngkwan; Srinivasa, Narayan

2014-02-01

Modeling of large-scale spiking neural models is an important tool in the quest to understand brain function and subsequently create real-world applications. This paper describes a spiking neural network simulator environment called HRL Spiking Simulator (HRLSim). This simulator is suitable for implementation on a cluster of general purpose graphical processing units (GPGPUs). Novel aspects of HRLSim are described and an analysis of its performance is provided for various configurations of the cluster. With the advent of inexpensive GPGPU cards and compute power, HRLSim offers an affordable and scalable tool for design, real-time simulation, and analysis of large-scale spiking neural networks.

Large-Scale Simulations of Plastic Neural Networks on Neuromorphic Hardware

PubMed Central

Knight, James C.; Tully, Philip J.; Kaplan, Bernhard A.; Lansner, Anders; Furber, Steve B.

2016-01-01

SpiNNaker is a digital, neuromorphic architecture designed for simulating large-scale spiking neural networks at speeds close to biological real-time. Rather than using bespoke analog or digital hardware, the basic computational unit of a SpiNNaker system is a general-purpose ARM processor, allowing it to be programmed to simulate a wide variety of neuron and synapse models. This flexibility is particularly valuable in the study of biological plasticity phenomena. A recently proposed learning rule based on the Bayesian Confidence Propagation Neural Network (BCPNN) paradigm offers a generic framework for modeling the interaction of different plasticity mechanisms using spiking neurons. However, it can be computationally expensive to simulate large networks with BCPNN learning since it requires multiple state variables for each synapse, each of which needs to be updated every simulation time-step. We discuss the trade-offs in efficiency and accuracy involved in developing an event-based BCPNN implementation for SpiNNaker based on an analytical solution to the BCPNN equations, and detail the steps taken to fit this within the limited computational and memory resources of the SpiNNaker architecture. We demonstrate this learning rule by learning temporal sequences of neural activity within a recurrent attractor network which we simulate at scales of up to 2.0 × 104 neurons and 5.1 × 107 plastic synapses: the largest plastic neural network ever to be simulated on neuromorphic hardware. We also run a comparable simulation on a Cray XC-30 supercomputer system and find that, if it is to match the run-time of our SpiNNaker simulation, the super computer system uses approximately 45× more power. This suggests that cheaper, more power efficient neuromorphic systems are becoming useful discovery tools in the study of plasticity in large-scale brain models. PMID:27092061

Pore-scale simulations of concentration tails in heterogeneous porous media

NASA Astrophysics Data System (ADS)

Di Palma, Paolo Roberto; Parmigiani, Andrea; Huber, Christian; Guyennon, Nicolas; Viotti, Paolo

2017-10-01

The retention of contaminants in the finest and less-conductive regions of natural aquifer is known to strongly affect the decontamination of polluted aquifers. In fact, contaminant transfer from low to high mobility regions at the back end of a contaminant plume (i.e. back diffusion) is responsible for the long-term release of contaminants during remediation operation. In this paper, we perform pore-scale calculations for the transport of contaminant through heterogeneous porous media composed of low and high mobility regions with two objectives: (i) study the effect of permeability contrast and solute transport conditions on the exchange of solutes between mobile and immobile regions and (ii) estimate the mass of contaminants sequestered in low mobility regions based on concentration breakthrough curves.

Spatial spreading of infectious disease via local and national mobility networks in South Korea

NASA Astrophysics Data System (ADS)

Kwon, Okyu; Son, Woo-Sik

2017-12-01

We study the spread of infectious disease based on local- and national-scale mobility networks. We construct a local mobility network using data on urban bus services to estimate local-scale movement of people. We also construct a national mobility network from orientation-destination data of vehicular traffic between highway tollgates to evaluate national-scale movement of people. A metapopulation model is used to simulate the spread of epidemics. Thus, the number of infected people is simulated using a susceptible-infectious-recovered (SIR) model within the administrative division, and inter-division spread of infected people is determined through local and national mobility networks. In this paper, we consider two scenarios for epidemic spread. In the first, the infectious disease only spreads through local-scale movement of people, that is, the local mobility network. In the second, it spreads via both local and national mobility networks. For the former, the simulation results show infected people sequentially spread to neighboring divisions. Yet for the latter, we observe a faster spreading pattern to distant divisions. Thus, we confirm the national mobility network enhances synchronization among the incidence profiles of all administrative divisions.

Effects of polymer graft properties on protein adsorption and transport in ion exchange chromatography: a multiscale modeling study.

PubMed

Basconi, Joseph E; Carta, Giorgio; Shirts, Michael R

2015-04-14

Multiscale simulation is used to study the adsorption of lysozyme onto ion exchangers obtained by grafting charged polymers into a porous matrix, in systems with various polymer properties and strengths of electrostatic interaction. Molecular dynamics simulations show that protein partitioning into the polymer-filled pore space increases with the overall charge content of the polymers, while the diffusivity in the pore space decreases. However, the combination of greatly increased partitioning and modestly decreased diffusion results in macroscopic transport rates that increase as a function of charge content, as the large concentration driving force due to enhanced pore space partitioning outweighs the reduction in the pore space diffusivity. Matrices having greater charge associated with the grafted polymers also exhibit more diffuse intraparticle concentration profiles during transient adsorption. In systems with a high charge content per polymer and a low protein loading, the polymers preferentially partition toward the surface due to favorable interactions with the surface-bound protein. These results demonstrate the potential of multiscale modeling to illuminate qualitative trends between molecular properties and the adsorption equilibria and kinetic properties observable on macroscopic scales.

Flow through internal elastic lamina affects shear stress on smooth muscle cells (3D simulations).

PubMed

Tada, Shigeru; Tarbell, John M

2002-02-01

We describe a three-dimensional numerical simulation of interstitial flow through the medial layer of an artery accounting for the complex entrance condition associated with fenestral pores in the internal elastic lamina (IEL) to investigate the fluid mechanical environment around the smooth muscle cells (SMCs) right beneath the IEL. The IEL was modeled as an impermeable barrier to water flow except for the fenestral pores, which were assumed to be uniformly distributed over the IEL. The medial layer was modeled as a heterogeneous medium composed of a periodic array of cylindrical SMCs embedded in a continuous porous medium representing the interstitial proteoglycan and collagen matrix. Depending on the distance between the IEL bottom surface and the upstream end of the proximal layer of SMCs, the local shear stress on SMCs right beneath the fenestral pore could be more than 10 times higher than that on the cells far removed from the IEL under the conditions that the fenestral pore diameter and area fraction of pores were kept constant at 1.4 microm and 0.05, respectively. Thus these proximal SMCs may experience shear stress levels that are even higher than endothelial cells exposed to normal blood flow (order of 10 dyn/cm(2)). Furthermore, entrance flow through fenestral pores alters considerably the interstitial flow field in the medial layer over a spatial length scale of the order of the fenestral pore diameter. Thus the spatial gradient of shear stress on the most superficial SMC is noticeably higher than computed for endothelial cell surfaces.

Numerical Simulation of Electrical Properties of Carbonate Reservoir Rocks Using µCT Images

NASA Astrophysics Data System (ADS)

Colgin, J.; Niu, Q.; Zhang, C.; Zhang, F.

2017-12-01

Digital rock physics involves the modern microscopic imaging of geomaterials, digitalization of the microstructure, and numerical simulation of physical properties of rocks. This physics-based approach can give important insight into understanding properties of reservoir rocks, and help reveal the link between intrinsic rock properties and macroscopic geophysical responses. The focus of this study is the simulation of the complex conductivity of carbonate reservoir rocks using reconstructed 3D rock structures from high-resolution X-ray micro computed tomography (µCT). Carbonate core samples with varying lithofacies and pore structures from the Cambro-Ordovician Arbuckle Group and the Upper Pennsylvanian Lansing-Kansas City Group in Kansas are used in this study. The wide variations in pore geometry and connectivity of these samples were imaged using µCT. A two-phase segmentation method was used to reconstruct a digital rock of solid particles and pores. We then calculate the effective electrical conductivity of the digital rock volume using a pore-scale numerical approach. The complex conductivity of geomaterials is influenced by the electrical properties and geometry of each phase, i.e., the solid and fluid phases. In addition, the electrical double layer that forms between the solid and fluid phases can also affect the effective conductivity of the material. In the numerical modeling, the influence of the electrical double layer is quantified by a complex surface conductance and converted to an apparent volumetric complex conductivity of either solid particles or pore fluid. The effective complex conductivity resulting from numerical simulations based on µCT images will be compared to results from laboratory experiments on equivalent rock samples. The imaging and digital segmentation method, assumptions in the numerical simulation, and trends as compared to laboratory results will be discussed. This study will help us understand how microscale physics affects macroscale electrical conductivity in porous media.

Position-Dependent Dynamics Explain Pore-Averaged Diffusion in Strongly Attractive Adsorptive Systems.

PubMed

Krekelberg, William P; Siderius, Daniel W; Shen, Vincent K; Truskett, Thomas M; Errington, Jeffrey R

2017-12-12

Using molecular simulations, we investigate the relationship between the pore-averaged and position-dependent self-diffusivity of a fluid adsorbed in a strongly attractive pore as a function of loading. Previous work (Krekelberg, W. P.; Siderius, D. W.; Shen, V. K.; Truskett, T. M.; Errington, J. R. Connection between thermodynamics and dynamics of simple fluids in highly attractive pores. Langmuir 2013, 29, 14527-14535, doi: 10.1021/la4037327) established that pore-averaged self-diffusivity in the multilayer adsorption regime, where the fluid exhibits a dense film at the pore surface and a lower density interior pore region, is nearly constant as a function of loading. Here we show that this puzzling behavior can be understood in terms of how loading affects the fraction of particles that reside in the film and interior pore regions as well as their distinct dynamics. Specifically, the insensitivity of pore-averaged diffusivity to loading arises from the approximate cancellation of two factors: an increase in the fraction of particles in the higher diffusivity interior pore region with loading and a corresponding decrease in the particle diffusivity in that region. We also find that the position-dependent self-diffusivities scale with the position-dependent density. We present a model for predicting the pore-average self-diffusivity based on the position-dependent self-diffusivity, which captures the unusual characteristics of pore-averaged self-diffusivity in strongly attractive pores over several orders of magnitude.

Pore-scale simulations to determine the applied hydrodynamic torque and colloid immobilization

USDA-ARS?s Scientific Manuscript database

The importance of adhesive and diffusion forces on colloid retention is well established, and theory has been developed in the literature to predict these factors. Conversely, the role of hydrodynamic forces and torques on colloid retention has received considerably less attention. Recent research ...

The Structural Basis of IKs Ion-Channel Activation: Mechanistic Insights from Molecular Simulations.

PubMed

Ramasubramanian, Smiruthi; Rudy, Yoram

2018-06-05

Relating ion channel (iCh) structural dynamics to physiological function remains a challenge. Current experimental and computational techniques have limited ability to explore this relationship in atomistic detail over physiological timescales. A framework associating iCh structure to function is necessary for elucidating normal and disease mechanisms. We formulated a modeling schema that overcomes the limitations of current methods through applications of artificial intelligence machine learning. Using this approach, we studied molecular processes that underlie human IKs voltage-mediated gating. IKs malfunction underlies many debilitating and life-threatening diseases. Molecular components of IKs that underlie its electrophysiological function include KCNQ1 (a pore-forming tetramer) and KCNE1 (an auxiliary subunit). Simulations, using the IKs structure-function model, reproduced experimentally recorded saturation of gating-charge displacement at positive membrane voltages, two-step voltage sensor (VS) movement shown by fluorescence, iCh gating statistics, and current-voltage relationship. Mechanistic insights include the following: 1) pore energy profile determines iCh subconductance; 2) the entire protein structure, not limited to the pore, contributes to pore energy and channel subconductance; 3) interactions with KCNE1 result in two distinct VS movements, causing gating-charge saturation at positive membrane voltages and current activation delay; and 4) flexible coupling between VS and pore permits pore opening at lower VS positions, resulting in sequential gating. The new modeling approach is applicable to atomistic scale studies of other proteins on timescales of physiological function. Copyright © 2018 Biophysical Society. Published by Elsevier Inc. All rights reserved.

Prediction of the low-velocity distribution from the pore structure in simple porous media

NASA Astrophysics Data System (ADS)

de Anna, Pietro; Quaife, Bryan; Biros, George; Juanes, Ruben

2017-12-01

The macroscopic properties of fluid flow and transport through porous media are a direct consequence of the underlying pore structure. However, precise relations that characterize flow and transport from the statistics of pore-scale disorder have remained elusive. Here we investigate the relationship between pore structure and the resulting fluid flow and asymptotic transport behavior in two-dimensional geometries of nonoverlapping circular posts. We derive an analytical relationship between the pore throat size distribution fλ˜λ-β and the distribution of the low fluid velocities fu˜u-β /2 , based on a conceptual model of porelets (the flow established within each pore throat, here a Hagen-Poiseuille flow). Our model allows us to make predictions, within a continuous-time random-walk framework, for the asymptotic statistics of the spreading of fluid particles along their own trajectories. These predictions are confirmed by high-fidelity simulations of Stokes flow and advective transport. The proposed framework can be extended to other configurations which can be represented as a collection of known flow distributions.

High Fidelity Simulations of Large-Scale Wireless Networks

DOE Office of Scientific and Technical Information (OSTI.GOV)

Onunkwo, Uzoma; Benz, Zachary

The worldwide proliferation of wireless connected devices continues to accelerate. There are 10s of billions of wireless links across the planet with an additional explosion of new wireless usage anticipated as the Internet of Things develops. Wireless technologies do not only provide convenience for mobile applications, but are also extremely cost-effective to deploy. Thus, this trend towards wireless connectivity will only continue and Sandia must develop the necessary simulation technology to proactively analyze the associated emerging vulnerabilities. Wireless networks are marked by mobility and proximity-based connectivity. The de facto standard for exploratory studies of wireless networks is discrete event simulationsmore » (DES). However, the simulation of large-scale wireless networks is extremely difficult due to prohibitively large turnaround time. A path forward is to expedite simulations with parallel discrete event simulation (PDES) techniques. The mobility and distance-based connectivity associated with wireless simulations, however, typically doom PDES and fail to scale (e.g., OPNET and ns-3 simulators). We propose a PDES-based tool aimed at reducing the communication overhead between processors. The proposed solution will use light-weight processes to dynamically distribute computation workload while mitigating communication overhead associated with synchronizations. This work is vital to the analytics and validation capabilities of simulation and emulation at Sandia. We have years of experience in Sandia’s simulation and emulation projects (e.g., MINIMEGA and FIREWHEEL). Sandia’s current highly-regarded capabilities in large-scale emulations have focused on wired networks, where two assumptions prevent scalable wireless studies: (a) the connections between objects are mostly static and (b) the nodes have fixed locations.« less

High fluid pressure and triggered earthquakes in the enhanced geothermal system in Basel, Switzerland

NASA Astrophysics Data System (ADS)

Terakawa, Toshiko; Miller, Stephen A.; Deichmann, Nicholas

2012-07-01

We analyzed 118 well-constrained focal mechanisms to estimate the pore fluid pressure field of the stimulated region during the fluid injection experiment in Basel, Switzerland. This technique, termed focal mechanism tomography (FMT), uses the orientations of slip planes within the prevailing regional stress field as an indicator of the fluid pressure along the plane at the time of slip. The maximum value and temporal change of excess pore fluid pressures are consistent with the known history of the wellhead pressure applied at the borehole. Elevated pore fluid pressures were concentrated within 500 m of the open hole section, which are consistent with the spatiotemporal evolution of the induced microseismicity. Our results demonstrate that FMT is a robust approach, being validated at the meso-scale of the Basel stimulation experiment. We found average earthquake triggering excess pore fluid pressures of about 10 MPa above hydrostatic. Overpressured fluids induced many small events (M < 3) along faults unfavorably oriented relative to the tectonic stress pattern, while the larger events tended to occur along optimally oriented faults. This suggests that small-scale hydraulic networks, developed from the high pressure stimulation, interact to load (hydraulically isolated) high strength bridges that produce the larger events. The triggering pore fluid pressures are substantially higher than that predicted from a linear pressure diffusion process from the source boundary, and shows that the system is highly permeable along flow paths that allow fast pressure diffusion to the boundaries of the stimulated region.

Wave propagation in a strongly heterogeneous elastic porous medium: Homogenization of Biot medium with double porosities

NASA Astrophysics Data System (ADS)

Rohan, Eduard; Naili, Salah; Nguyen, Vu-Hieu

2016-08-01

We study wave propagation in an elastic porous medium saturated with a compressible Newtonian fluid. The porous network is interconnected whereby the pores are characterized by two very different characteristic sizes. At the mesoscopic scale, the medium is described using the Biot model, characterized by a high contrast in the hydraulic permeability and anisotropic elasticity, whereas the contrast in the Biot coupling coefficient is only moderate. Fluid motion is governed by the Darcy flow model extended by inertia terms and by the mass conservation equation. The homogenization method based on the asymptotic analysis is used to obtain a macroscopic model. To respect the high contrast in the material properties, they are scaled by the small parameter, which is involved in the asymptotic analysis and characterized by the size of the heterogeneities. Using the estimates of wavelengths in the double-porosity networks, it is shown that the macroscopic descriptions depend on the contrast in the static permeability associated with pores and micropores and on the frequency. Moreover, the microflow in the double porosity is responsible for fading memory effects via the macroscopic poroviscoelastic constitutive law. xml:lang="fr"

Estimation of the hydraulic conductivity of a two-dimensional fracture network using effective medium theory and power-law averaging

NASA Astrophysics Data System (ADS)

Zimmerman, R. W.; Leung, C. T.

2009-12-01

Most oil and gas reservoirs, as well as most potential sites for nuclear waste disposal, are naturally fractured. In these sites, the network of fractures will provide the main path for fluid to flow through the rock mass. In many cases, the fracture density is so high as to make it impractical to model it with a discrete fracture network (DFN) approach. For such rock masses, it would be useful to have recourse to analytical, or semi-analytical, methods to estimate the macroscopic hydraulic conductivity of the fracture network. We have investigated single-phase fluid flow through generated stochastically two-dimensional fracture networks. The centers and orientations of the fractures are uniformly distributed, whereas their lengths follow a lognormal distribution. The aperture of each fracture is correlated with its length, either through direct proportionality, or through a nonlinear relationship. The discrete fracture network flow and transport simulator NAPSAC, developed by Serco (Didcot, UK), is used to establish the “true” macroscopic hydraulic conductivity of the network. We then attempt to match this value by starting with the individual fracture conductances, and using various upscaling methods. Kirkpatrick’s effective medium approximation, which works well for pore networks on a core scale, generally underestimates the conductivity of the fracture networks. We attribute this to the fact that the conductances of individual fracture segments (between adjacent intersections with other fractures) are correlated with each other, whereas Kirkpatrick’s approximation assumes no correlation. The power-law averaging approach proposed by Desbarats for porous media is able to match the numerical value, using power-law exponents that generally lie between 0 (geometric mean) and 1 (harmonic mean). The appropriate exponent can be correlated with statistical parameters that characterize the fracture density.

Coupled hydromechanical paleoclimate analyses of density-dependant groundwater flow in discretely fractured crystalline rock settings

NASA Astrophysics Data System (ADS)

Normani, S. D.; Sykes, J. F.; Jensen, M. R.

2009-04-01

A high resolution sub-regional scale (84 km2) density-dependent, fracture zone network groundwater flow model with hydromechanical coupling and pseudo-permafrost, was developed from a larger 5734 km2 regional scale groundwater flow model of a Canadian Shield setting in fractured crystalline rock. The objective of the work is to illustrate aspects of regional and sub-regional groundwater flow that are relevant to the long-term performance of a hypothetical nuclear fuel repository. The discrete fracture dual continuum numerical model FRAC3DVS-OPG was used for all simulations. A discrete fracture zone network model delineated from surface features was superimposed onto an 789887 element flow domain mesh. Orthogonal fracture faces (between adjacent finite element grid blocks) were used to best represent the irregular discrete fracture zone network. The crystalline rock between these structural discontinuities was assigned properties characteristic of those reported for the Canadian Shield at the Underground Research Laboratory at Pinawa, Manitoba. Interconnectivity of permeable fracture features is an important pathway for the possibly relatively rapid migration of average water particles and subsequent reduction in residence times. The multiple 121000 year North American continental scale paleoclimate simulations are provided by W.R. Peltier using the University of Toronto Glacial Systems Model (UofT GSM). Values of ice sheet normal stress, and proglacial lake depth from the UofT GSM are applied to the sub-regional model as surface boundary conditions, using a freshwater head equivalent to the normal stress imposed by the ice sheet at its base. Permafrost depth is applied as a permeability reduction to both three-dimensional grid blocks and fractures that lie within the time varying permafrost zone. Two different paleoclimate simulations are applied to the sub-regional model to investigate the effect on the depth of glacial meltwater migration into the subsurface. In addition, different conceptualizations of fracture permeability with depth, and various hydromechanical loading efficiencies are used to investigate glacial meltwater penetration. The importance of density dependent flow, due to pore waters deep in the Canadian Shield with densities of up to 1200 kg/m3 and total dissolved solids concentrations in excess of 300 g/L, is also illustrated. Performance measures used in the assessment include depth of glacial meltwater penetration using a tracer, and mean life expectancy. Consistent with the findings from isotope and geochemical assessments, the analyses support the conclusion that for the discrete fracture zone and matrix properties simulated in this study, glacial meltwaters would not likely impact a deep geologic repository in a crystalline rock setting.

Pore-fluid migration and the timing of the 2005 M8.7 Nias earthquake

USGS Publications Warehouse

Hughes, K.L.H.; Masterlark, Timothy; Mooney, W.D.

2011-01-01

Two great earthquakes have occurred recently along the Sunda Trench, the 2004 M9.2 Sumatra-Andaman earthquake and the 2005 M8.7 Nias earthquake. These earthquakes ruptured over 1600 km of adjacent crust within 3 mo of each other. We quantitatively present poroelastic deformation analyses suggesting that postseismic fluid flow and recovery induced by the Sumatra-Andaman earthquake advanced the timing of the Nias earthquake. Simple back-slip simulations indicate that the megapascal (MPa)-scale pore-pressure recovery is equivalent to 7 yr of interseismic Coulomb stress accumulation near the Nias earthquake hypocenter, implying that pore-pressure recovery of the Sumatra-Andaman earthquake advanced the timing of the Nias earthquake by ~7 yr. That is, in the absence of postseismic pore-pressure recovery, we predict that the Nias earthquake would have occurred in 2011 instead of 2005. ?? 2011 Geological Society of America.

Soil-Moisture Retention Curves, Capillary Pressure Curves, and Mercury Porosimetry: A Theoretical and Computational Investigation of the Determination of the Geometric Properties of the Pore Space

NASA Astrophysics Data System (ADS)

Strand, T. E.; Wang, H. F.

2003-12-01

Immiscible displacement protocols have long been used to infer the geometric properties of the void space in granular porous media. The three most commonly used experimental techniques are the measurement of soil-moisture retention curves and relative permeability-capillary pressure-saturation relations, as well as mercury intrusion porosimetry experiments. A coupled theoretical and computational investigation was performed that provides insight into the limitations associated with each technique and quantifies the relationship between experimental observations and the geometric properties of the void space. It is demonstrated that the inference of the pore space geometry from both mercury porosimetry experiments and measurements of capillary pressure curves is influenced by trapping/mobilization phenomena and subject to scaling behavior. In addition, both techniques also assume that the capillary pressure at a location on the meniscus can be approximated by a pressure difference across a region or sample. For example, when performing capillary pressure measurements, the capillary pressure, taken to be the difference between the injected fluid pressure at the inlet and the defending fluid pressure at the outlet, is increased in a series of small steps and the fluid saturation is measured each time the system reaches steady. Regions of defending fluid that become entrapped by the invading fluid can be subsequently mobilized at higher flow rates (capillary pressures), contributing to a scale-dependence of the capillary pressure-saturation curve that complicates the determination of the properties of the pore space. This scale-dependence is particularly problematic for measurements performed at the core scale. Mercury porosimetry experiments are subject to similar limitations. Trapped regions of defending fluid are also present during the measurement of soil-moisture retention curves, but the effects of scaling behavior on the evaluation of the pore space properties from the immiscible displacement structure are much simpler to account for due to the control of mobilization phenomena. Some mobilization may occur due to film flow, but this can be limited by keeping time scales relatively small or exploited at longer time scales in order to quantify the rate of film flow. Computer simulations of gradient-stabilized drainage and imbibition to the (respective) equilibrium positions were performed using a pore-scale modified invasion percolation (MIP) model in order to quantify the relationship between the saturation profile and the geometric properties of the void space. These simulations are similar to the experimental measurement of soil-moisture retention curves. Results show that the equilibrium height and the width of the equilibrium fringe depend on two length scale distributions, one controlling the imbibition equilibrium structure and the other controlling the drainage structure. The equilibrium height is related to the mean value of the appropriate distribution as described by Jurin's law, and the width of the equilibrium fringe scales as a function of a combined parameter, the Bond number, Bo, divided by the coefficient of variation (cov). Simulations also demonstrate that the apparent radius distribution obtained from saturation profiles using direct inversion by Jurin's law is a subset of the actual distribution in the porous medium. The relationship between the apparent and actual radius distributions is quantified in terms of the combined parameter, Bo/cov, and the mean coordination number of the porous medium.

Preferential paths in yield stress fluid flow through a porous medium

NASA Astrophysics Data System (ADS)

Guasto, Jeffrey; Waisbord, Nicolas; Stoop, Norbert; Dunkel, Jörn

2016-11-01

A broad range of biological, geological, and industrial materials with complex rheological properties are subjected to flow through porous media in applications ranging from oil recovery to food manufacturing. In this experimental study, we examine the flow of a model yield stress fluid (Carbopol micro-gel) through a quasi-2D porous medium, fabricated in a microfluidic channel. The flow is driven by applying a precisely-controlled pressure gradient and measured by particle tracking velocimetry, and our observations are complemented by a pore-network model of the yield stress fluid flow. While remaining unyielded at small applied pressure, the micro-gel begins to yield at a critical pressure gradient, exhibiting a single preferential flow path that percolates through the porous medium. As the applied pressure gradient increases, we observe a subsequent coarsening and invasion of the yielded, fluidized network. An examination of both the yielded network topology and pore-scale flow reveal that two cooperative phenomena are involved in sculpting the preferential flow paths: (1) the geometry of the porous microstructure, and (2) the adhesive surface interactions between the micro-gel and substrate. NSF CBET-1511340.

Three-dimensional imaging of porous media using confocal laser scanning microscopy.

PubMed

Shah, S M; Crawshaw, J P; Boek, E S

2017-02-01

In the last decade, imaging techniques capable of reconstructing three-dimensional (3-D) pore-scale model have played a pivotal role in the study of fluid flow through complex porous media. In this study, we present advances in the application of confocal laser scanning microscopy (CLSM) to image, reconstruct and characterize complex porous geological materials with hydrocarbon reservoir and CO 2 storage potential. CLSM has a unique capability of producing 3-D thin optical sections of a material, with a wide field of view and submicron resolution in the lateral and axial planes. However, CLSM is limited in the depth (z-dimension) that can be imaged in porous materials. In this study, we introduce a 'grind and slice' technique to overcome this limitation. We discuss the practical and technical aspects of the confocal imaging technique with application to complex rock samples including Mt. Gambier and Ketton carbonates. We then describe the complete workflow of image processing to filtering and segmenting the raw 3-D confocal volumetric data into pores and grains. Finally, we use the resulting 3-D pore-scale binarized confocal data obtained to quantitatively determine petrophysical pore-scale properties such as total porosity, macro- and microporosity and single-phase permeability using lattice Boltzmann (LB) simulations, validated by experiments. © 2016 The Authors Journal of Microscopy © 2016 Royal Microscopical Society.

Supercomputers ready for use as discovery machines for neuroscience.

PubMed

Helias, Moritz; Kunkel, Susanne; Masumoto, Gen; Igarashi, Jun; Eppler, Jochen Martin; Ishii, Shin; Fukai, Tomoki; Morrison, Abigail; Diesmann, Markus

2012-01-01

NEST is a widely used tool to simulate biological spiking neural networks. Here we explain the improvements, guided by a mathematical model of memory consumption, that enable us to exploit for the first time the computational power of the K supercomputer for neuroscience. Multi-threaded components for wiring and simulation combine 8 cores per MPI process to achieve excellent scaling. K is capable of simulating networks corresponding to a brain area with 10(8) neurons and 10(12) synapses in the worst case scenario of random connectivity; for larger networks of the brain its hierarchical organization can be exploited to constrain the number of communicating computer nodes. We discuss the limits of the software technology, comparing maximum filling scaling plots for K and the JUGENE BG/P system. The usability of these machines for network simulations has become comparable to running simulations on a single PC. Turn-around times in the range of minutes even for the largest systems enable a quasi interactive working style and render simulations on this scale a practical tool for computational neuroscience.

Supercomputers Ready for Use as Discovery Machines for Neuroscience

PubMed Central

Helias, Moritz; Kunkel, Susanne; Masumoto, Gen; Igarashi, Jun; Eppler, Jochen Martin; Ishii, Shin; Fukai, Tomoki; Morrison, Abigail; Diesmann, Markus

2012-01-01

NEST is a widely used tool to simulate biological spiking neural networks. Here we explain the improvements, guided by a mathematical model of memory consumption, that enable us to exploit for the first time the computational power of the K supercomputer for neuroscience. Multi-threaded components for wiring and simulation combine 8 cores per MPI process to achieve excellent scaling. K is capable of simulating networks corresponding to a brain area with 108 neurons and 1012 synapses in the worst case scenario of random connectivity; for larger networks of the brain its hierarchical organization can be exploited to constrain the number of communicating computer nodes. We discuss the limits of the software technology, comparing maximum filling scaling plots for K and the JUGENE BG/P system. The usability of these machines for network simulations has become comparable to running simulations on a single PC. Turn-around times in the range of minutes even for the largest systems enable a quasi interactive working style and render simulations on this scale a practical tool for computational neuroscience. PMID:23129998

Imaging of pore networks and related interfaces in soil systems by using high resolution X-ray micro-CT

NASA Astrophysics Data System (ADS)

Zacher, Gerhard; Eickhorst, Thilo; Schmidt, Hannes; Halisch, Matthias

2016-04-01

Today's high-resolution X-ray CT with its powerful tubes and great detail detectability lends itself naturally to geological and pedological applications. Those include the non-destructive interior examination and textural analysis of rock and soil samples and their permeability and porosity - to name only a few. Especially spatial distribution and geometry of pores, mineral phases and fractures are important for the evaluation of hydrologic and aeration properties in soils as well as for root development in the soil matrix. The possibility to visualize a whole soil aggregate or root tissue in a non-destructive way is undoubtedly the most valuable feature of this type of analysis and is a new area for routine application of high resolution X-ray micro-CT. The paper outlines recent developments in hard- and software requirements for high resolution CT. It highlights several pedological applications which were performed with the phoenix nanotom m, the first 180 kV nanofocus CT system tailored specifically for extremely high-resolution scans of variable sized samples with voxel-resolutions down to < 300 nm. In addition very good contrast resolution can be obtained as well which is necessary to distinguish biogenic material in soil aggregates amongst others. We will address visualization and quantification of porous networks in 3D in different environmental samples ranging from clastic sedimentary rock to soil cores and individual soil aggregates. As several processes and habitat functions are related to various pore sizes imaging of the intact soil matrix will be presented on different scales of interest - from the mm-scale representing the connectivity of macro-pores down to the micro-scale representing the space of microbial habitats. Therefore, soils were impregnated with resin and scanned via X-ray CT. Scans at higher resolution were obtained from sub-volumes cut from the entire resin impregnated block and from crop roots surrounded by rhizosphere soil. Within the scanned structures we will highlight interfaces i.e. pore-solid interface and soil-root interface. The latter will be linked to examples of fluorescent microscopy and scanning electron microscopy obtained from 2D sections revealing additional biological and chemical information in the respective microenvironment. Based on the combination of all 3D and 2D imaging data habitat features of soils can be characterized and combined with studies analyzing microbial rhizosphere colonization.

Micro-PIV Study of Supercritical CO2-Water Interactions in Porous Micromodels

NASA Astrophysics Data System (ADS)

Kazemifar, Farzan; Blois, Gianluca; Christensen, Kenneth T.

2015-11-01

Multiphase flow of immiscible fluids in porous media is encountered in numerous natural systems and engineering applications such as enhanced oil recovery (EOR), and CO2 sequestration among others. Geological sequestration of CO2 in saline aquifers has emerged as a viable option for reducing CO2 emissions, and thus it has been the subject of numerous studies in recent years. A key objective is improving the accuracy of numerical models used for field-scale simulations by incorporation/better representation of the pore-scale flow physics. This necessitates experimental data for developing, testing and validating such models. We have studied drainage and imbibition processes in a homogeneous, two-dimensional porous micromodel with CO2 and water at reservoir-relevant conditions. Microscopic particle image velocimetry (micro-PIV) technique was applied to obtain spatially- and temporally-resolved velocity vector fields in the aqueous phase. The results provide new insight into the flow processes at the pore scale.

Modeling of Gas Production from Shale Reservoirs Considering Multiple Transport Mechanisms.

PubMed

Guo, Chaohua; Wei, Mingzhen; Liu, Hong

2015-01-01

Gas transport in unconventional shale strata is a multi-mechanism-coupling process that is different from the process observed in conventional reservoirs. In micro fractures which are inborn or induced by hydraulic stimulation, viscous flow dominates. And gas surface diffusion and gas desorption should be further considered in organic nano pores. Also, the Klinkenberg effect should be considered when dealing with the gas transport problem. In addition, following two factors can play significant roles under certain circumstances but have not received enough attention in previous models. During pressure depletion, gas viscosity will change with Knudsen number; and pore radius will increase when the adsorption gas desorbs from the pore wall. In this paper, a comprehensive mathematical model that incorporates all known mechanisms for simulating gas flow in shale strata is presented. The objective of this study was to provide a more accurate reservoir model for simulation based on the flow mechanisms in the pore scale and formation geometry. Complex mechanisms, including viscous flow, Knudsen diffusion, slip flow, and desorption, are optionally integrated into different continua in the model. Sensitivity analysis was conducted to evaluate the effect of different mechanisms on the gas production. The results showed that adsorption and gas viscosity change will have a great impact on gas production. Ignoring one of following scenarios, such as adsorption, gas permeability change, gas viscosity change, or pore radius change, will underestimate gas production.

Modeling of Gas Production from Shale Reservoirs Considering Multiple Transport Mechanisms

PubMed Central

Guo, Chaohua; Wei, Mingzhen; Liu, Hong

2015-01-01

Gas transport in unconventional shale strata is a multi-mechanism-coupling process that is different from the process observed in conventional reservoirs. In micro fractures which are inborn or induced by hydraulic stimulation, viscous flow dominates. And gas surface diffusion and gas desorption should be further considered in organic nano pores. Also, the Klinkenberg effect should be considered when dealing with the gas transport problem. In addition, following two factors can play significant roles under certain circumstances but have not received enough attention in previous models. During pressure depletion, gas viscosity will change with Knudsen number; and pore radius will increase when the adsorption gas desorbs from the pore wall. In this paper, a comprehensive mathematical model that incorporates all known mechanisms for simulating gas flow in shale strata is presented. The objective of this study was to provide a more accurate reservoir model for simulation based on the flow mechanisms in the pore scale and formation geometry. Complex mechanisms, including viscous flow, Knudsen diffusion, slip flow, and desorption, are optionally integrated into different continua in the model. Sensitivity analysis was conducted to evaluate the effect of different mechanisms on the gas production. The results showed that adsorption and gas viscosity change will have a great impact on gas production. Ignoring one of following scenarios, such as adsorption, gas permeability change, gas viscosity change, or pore radius change, will underestimate gas production. PMID:26657698

Superdiffusive gas recovery from nanopores

NASA Astrophysics Data System (ADS)

Wu, Haiyi; He, Yadong; Qiao, Rui

2016-11-01

Understanding the recovery of gas from reservoirs featuring pervasive nanopores is essential for effective shale gas extraction. Classical theories cannot accurately predict such gas recovery and many experimental observations are not well understood. Here we report molecular simulations of the recovery of gas from single nanopores, explicitly taking into account molecular gas-wall interactions. We show that, in very narrow pores, the strong gas-wall interactions are essential in determining the gas recovery behavior both quantitatively and qualitatively. These interactions cause the total diffusion coefficients of the gas molecules in nanopores to be smaller than those predicted by kinetic theories, hence slowing down the rate of gas recovery. These interactions also lead to significant adsorption of gas molecules on the pore walls. Because of the desorption of these gas molecules during gas recovery, the gas recovery from the nanopore does not exhibit the usual diffusive scaling law (i.e., the accumulative recovery scales as R ˜t1 /2 ) but follows a superdiffusive scaling law R ˜tn (n >0.5 ), which is similar to that observed in some field experiments. For the system studied here, the superdiffusive gas recovery scaling law can be captured well by continuum models in which the gas adsorption and desorption from pore walls are taken into account using the Langmuir model.

The thin section rock physics: Modeling and measurement of seismic wave velocity on the slice of carbonates

NASA Astrophysics Data System (ADS)

Wardaya, P. D.; Noh, K. A. B. M.; Yusoff, W. I. B. W.; Ridha, S.; Nurhandoko, B. E. B.

2014-09-01

This paper discusses a new approach for investigating the seismic wave velocity of rock, specifically carbonates, as affected by their pore structures. While the conventional routine of seismic velocity measurement highly depends on the extensive laboratory experiment, the proposed approach utilizes the digital rock physics view which lies on the numerical experiment. Thus, instead of using core sample, we use the thin section image of carbonate rock to measure the effective seismic wave velocity when travelling on it. In the numerical experiment, thin section images act as the medium on which wave propagation will be simulated. For the modeling, an advanced technique based on artificial neural network was employed for building the velocity and density profile, replacing image's RGB pixel value with the seismic velocity and density of each rock constituent. Then, ultrasonic wave was simulated to propagate in the thin section image by using finite difference time domain method, based on assumption of an acoustic-isotropic medium. Effective velocities were drawn from the recorded signal and being compared to the velocity modeling from Wyllie time average model and Kuster-Toksoz rock physics model. To perform the modeling, image analysis routines were undertaken for quantifying the pore aspect ratio that is assumed to represent the rocks pore structure. In addition, porosity and mineral fraction required for velocity modeling were also quantified by using integrated neural network and image analysis technique. It was found that the Kuster-Toksoz gives the closer prediction to the measured velocity as compared to the Wyllie time average model. We also conclude that Wyllie time average that does not incorporate the pore structure parameter deviates significantly for samples having more than 40% porosity. Utilizing this approach we found a good agreement between numerical experiment and theoretically derived rock physics model for estimating the effective seismic wave velocity of rock.

Investigation of Biogrout processes by numerical analysis at pore scale

NASA Astrophysics Data System (ADS)

Bergwerff, Luke; van Paassen, Leon A.; Picioreanu, Cristian; van Loosdrecht, Mark C. M.

2013-04-01

Biogrout is a soil improving process that aims to improve the strength of sandy soils. The process is based on microbially induced calcite precipitation (MICP). In this study the main process is based on denitrification facilitated by bacteria indigenous to the soil using substrates, which can be derived from pretreated waste streams containing calcium salts of fatty acids and calcium nitrate, making it a cost effective and environmentally friendly process. The goal of this research is to improve the understanding of the process by numerical analysis so that it may be improved and applied properly for varying applications, such as borehole stabilization, liquefaction prevention, levee fortification and mitigation of beach erosion. During the denitrification process there are many phases present in the pore space including a liquid phase containing solutes, crystals, bacteria forming biofilms and gas bubbles. Due to the amount of phases and their dynamic changes (multiphase flow with (non-linear) reactive transport), there are many interactions making the process very complex. To understand this complexity in the system, the interactions between these phases are studied in a reductionist approach, increasing the complexity of the system by one phase at a time. The model will initially include flow, solute transport, crystal nucleation and growth in 2D at pore scale. The flow will be described by Navier-Stokes equations. Initial study and simulations has revealed that describing crystal growth for this application on a fixed grid can introduce significant fundamental errors. Therefore a level set method will be employed to better describe the interface of developing crystals in between sand grains. Afterwards the model will be expanded to 3D to provide more realistic flow, nucleation and clogging behaviour at pore scale. Next biofilms and lastly gas bubbles may be added to the model. From the results of these pore scale models the behaviour of the system may be studied and eventually observations may be extrapolated to a larger continuum scale.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pau, G. S. H.; Bisht, G.; Riley, W. J.

Existing land surface models (LSMs) describe physical and biological processes that occur over a wide range of spatial and temporal scales. For example, biogeochemical and hydrological processes responsible for carbon (CO 2, CH 4) exchanges with the atmosphere range from the molecular scale (pore-scale O 2 consumption) to tens of kilometers (vegetation distribution, river networks). Additionally, many processes within LSMs are nonlinearly coupled (e.g., methane production and soil moisture dynamics), and therefore simple linear upscaling techniques can result in large prediction error. In this paper we applied a reduced-order modeling (ROM) technique known as "proper orthogonal decomposition mapping method" thatmore » reconstructs temporally resolved fine-resolution solutions based on coarse-resolution solutions. We developed four different methods and applied them to four study sites in a polygonal tundra landscape near Barrow, Alaska. Coupled surface–subsurface isothermal simulations were performed for summer months (June–September) at fine (0.25 m) and coarse (8 m) horizontal resolutions. We used simulation results from three summer seasons (1998–2000) to build ROMs of the 4-D soil moisture field for the study sites individually (single-site) and aggregated (multi-site). The results indicate that the ROM produced a significant computational speedup (> 10 3) with very small relative approximation error (< 0.1%) for 2 validation years not used in training the ROM. We also demonstrate that our approach: (1) efficiently corrects for coarse-resolution model bias and (2) can be used for polygonal tundra sites not included in the training data set with relatively good accuracy (< 1.7% relative error), thereby allowing for the possibility of applying these ROMs across a much larger landscape. By coupling the ROMs constructed at different scales together hierarchically, this method has the potential to efficiently increase the resolution of land models for coupled climate simulations to spatial scales consistent with mechanistic physical process representation.« less

Meeting the memory challenges of brain-scale network simulation.

PubMed

Kunkel, Susanne; Potjans, Tobias C; Eppler, Jochen M; Plesser, Hans Ekkehard; Morrison, Abigail; Diesmann, Markus

2011-01-01

The development of high-performance simulation software is crucial for studying the brain connectome. Using connectome data to generate neurocomputational models requires software capable of coping with models on a variety of scales: from the microscale, investigating plasticity, and dynamics of circuits in local networks, to the macroscale, investigating the interactions between distinct brain regions. Prior to any serious dynamical investigation, the first task of network simulations is to check the consistency of data integrated in the connectome and constrain ranges for yet unknown parameters. Thanks to distributed computing techniques, it is possible today to routinely simulate local cortical networks of around 10(5) neurons with up to 10(9) synapses on clusters and multi-processor shared-memory machines. However, brain-scale networks are orders of magnitude larger than such local networks, in terms of numbers of neurons and synapses as well as in terms of computational load. Such networks have been investigated in individual studies, but the underlying simulation technologies have neither been described in sufficient detail to be reproducible nor made publicly available. Here, we discover that as the network model sizes approach the regime of meso- and macroscale simulations, memory consumption on individual compute nodes becomes a critical bottleneck. This is especially relevant on modern supercomputers such as the Blue Gene/P architecture where the available working memory per CPU core is rather limited. We develop a simple linear model to analyze the memory consumption of the constituent components of neuronal simulators as a function of network size and the number of cores used. This approach has multiple benefits. The model enables identification of key contributing components to memory saturation and prediction of the effects of potential improvements to code before any implementation takes place. As a consequence, development cycles can be shorter and less expensive. Applying the model to our freely available Neural Simulation Tool (NEST), we identify the software components dominant at different scales, and develop general strategies for reducing the memory consumption, in particular by using data structures that exploit the sparseness of the local representation of the network. We show that these adaptations enable our simulation software to scale up to the order of 10,000 processors and beyond. As memory consumption issues are likely to be relevant for any software dealing with complex connectome data on such architectures, our approach and our findings should be useful for researchers developing novel neuroinformatics solutions to the challenges posed by the connectome project.

Pore network modeling to explore the effects of compression on multiphase transport in polymer electrolyte membrane fuel cell gas diffusion layers

NASA Astrophysics Data System (ADS)

Fazeli, Mohammadreza; Hinebaugh, James; Fishman, Zachary; Tötzke, Christian; Lehnert, Werner; Manke, Ingo; Bazylak, Aimy

2016-12-01

Understanding how compression affects the distribution of liquid water and gaseous oxygen in the polymer electrolyte membrane fuel cell gas diffusion layer (GDL) is vital for informing the design of improved porous materials for effective water management strategies. Pore networks extracted from synchrotron-based micro-computed tomography images of compressed GDLs were employed to simulate liquid water transport in GDL materials over a range of compression pressures. The oxygen transport resistance was predicted for each sample under dry and partially saturated conditions. A favorable GDL compression value for a preferred liquid water distribution and oxygen diffusion was found for Toray TGP-H-090 (10%), yet an optimum compression value was not recognized for SGL Sigracet 25BC. SGL Sigracet 25BC exhibited lower transport resistance values compared to Toray TGP-H-090, and this is attributed to the additional diffusion pathways provided by the microporous layer (MPL), an effect that is particularly significant under partially saturated conditions.

Augmented Topological Descriptors of Pore Networks for Material Science.

PubMed

Ushizima, D; Morozov, D; Weber, G H; Bianchi, A G C; Sethian, J A; Bethel, E W

2012-12-01

One potential solution to reduce the concentration of carbon dioxide in the atmosphere is the geologic storage of captured CO2 in underground rock formations, also known as carbon sequestration. There is ongoing research to guarantee that this process is both efficient and safe. We describe tools that provide measurements of media porosity, and permeability estimates, including visualization of pore structures. Existing standard algorithms make limited use of geometric information in calculating permeability of complex microstructures. This quantity is important for the analysis of biomineralization, a subsurface process that can affect physical properties of porous media. This paper introduces geometric and topological descriptors that enhance the estimation of material permeability. Our analysis framework includes the processing of experimental data, segmentation, and feature extraction and making novel use of multiscale topological analysis to quantify maximum flow through porous networks. We illustrate our results using synchrotron-based X-ray computed microtomography of glass beads during biomineralization. We also benchmark the proposed algorithms using simulated data sets modeling jammed packed bead beds of a monodispersive material.

Pore-scale analysis of the minimum liquid film thickness around elongated bubbles in confined gas-liquid flows

NASA Astrophysics Data System (ADS)

Magnini, M.; Beisel, A. M.; Ferrari, A.; Thome, J. R.

2017-11-01

The fluid mechanics of elongated bubbles in confined gas-liquid flows in micro-geometries is important in pore-scale flow processes for enhanced oil recovery and mobilization of colloids in unsaturated soil. The efficiency of such processes is traditionally related to the thickness of the liquid film trapped between the elongated bubble and the pore's wall, which is assumed constant. However, the surface of long bubbles presents undulations in the vicinity of the rear meniscus, which may significantly decrease the local thickness of the liquid film, thus impacting the process of interest. This study presents a systematic analysis of these undulations and the minimum film thickness induced in the range Ca = 0.001- 0.5 and Re = 0.1- 2000 . Pore-scale Computational Fluid Dynamics (CFD) simulations are performed with a self-improved version of the opensource solver ESI OpenFOAM which is based on a Volume of Fluid method to track the gas-liquid interface. A lubrication model based on the extension of the classical axisymmetric Bretherton theory is utilized to better understand the CFD results. The profiles of the rear meniscus of the bubble obtained with the lubrication model agree fairly well with those extracted from the CFD simulations. This study shows that the Weber number of the flow, We = Ca Re , is the parameter that best describes the dynamics of the interfacial waves. When We < 0.1, a single wave crest is observed and the minimum film thickness tends to an asymptotic value, which depends on the capillary number, as We → 0. Undulations dampen as the capillary number increases and disappear completely when Ca = 0.5 . When We > 0.1, a larger number of wave crests becomes evident on the surface of the rear meniscus of the bubble. The liquid film thickness at the crests of the undulations thins considerably as the Reynolds number is increased, down to less than 60% of the value measured in the flat film region. This may significantly influence important environmental processes, such as the detachment and mobilization of micron-sized pollutants and pathogenic micro-organisms adhering at the pore's wall in unsaturated soil.

Fiber optic sensor and method for making

DOEpatents

Vartuli, James Scott; Bousman, Kenneth Sherwood; Deng, Kung-Li; McEvoy, Kevin Paul; Xia, Hua

2010-05-18

A fiber optic sensor including a fiber having a modified surface integral with the fiber wherein the modified surface includes an open pore network with optical agents dispersed within the open pores of the open pore network. Methods for preparing the fiber optic sensor are also provided. The fiber optic sensors can withstand high temperatures and harsh environments.

Storage and recovery of methane-ethane mixtures in single shale pores

NASA Astrophysics Data System (ADS)

Wu, Haiyi; Qiao, Rui

2017-11-01

Natural gas production from shale formations has received extensive attention recently. While great progress has been made in understanding the adsorption and transport of single-component gas inside shales' nanopores, the adsorption and transport of multicomponent shale gas under reservoir conditions (CH4 and C2H6 mixture) has only begun to be studied. In this work, we use molecular simulations to compute the storage of CH4 and C2H6 mixtures in single nanopores and their subsequent recovery. We show that surface adsorption contributes greatly to the storage of CH4 and C2H6 inside the pores and C2H6 is enriched over CH4. The enrichment of C2H6 is enhanced as the pore is narrowed, but is weakened as the pressure increases. We show that the recovery of gas mixtures from the nanopores approximately follows the diffusive scaling law. The ratio of the production rates of C2H6 and CH4 is close to their initial mole ratio inside the pore despite that the mobility of pure C2H6 is much smaller than that of pure CH4 inside the pores. By using scale analysis, we show that the strong coupling between the transport of CH4 and C2H6 is responsible for the effective recovery of C2H6 from the nanopores.

Three-dimensional characterization of microporosity and permeability in fault zones hosted in heterolithic succession

NASA Astrophysics Data System (ADS)

Riegel, H. B.; Zambrano, M.; Jablonska, D.; Emanuele, T.; Agosta, F.; Mattioni, L.; Rustichelli, A.

2017-12-01

The hydraulic properties of fault zones depend upon the individual contributions of the damage zone and the fault core. In the case of the damage zone, it is generally characterized by means of fracture analysis and modelling implementing multiple approaches, for instance the discrete fracture network model, the continuum model, and the channel network model. Conversely, the fault core is more difficult to characterize because it is normally composed of fine grain material generated by friction and wear. If the dimensions of the fault core allows it, the porosity and permeability are normally studied by means of laboratory analysis or in the other case by two dimensional microporosity analysis and in situ measurements of permeability (e.g. micro-permeameter). In this study, a combined approach consisting of fracture modeling, three-dimensional microporosity analysis, and computational fluid dynamics was applied to characterize the hydraulic properties of fault zones. The studied fault zones crosscut a well-cemented heterolithic succession (sandstone and mudstones) and may vary in terms of fault core thickness and composition, fracture properties, kinematics (normal or strike-slip), and displacement. These characteristics produce various splay and fault core behavior. The alternation of sandstone and mudstone layers is responsible for the concurrent occurrence of brittle (fractures) and ductile (clay smearing) deformation. When these alternating layers are faulted, they produce corresponding fault cores which act as conduits or barriers for fluid migration. When analyzing damage zones, accurate field and data acquisition and stochastic modeling was used to determine the hydraulic properties of the rock volume, in relation to the surrounding, undamaged host rock. In the fault cores, the three-dimensional pore network quantitative analysis based on X-ray microtomography images includes porosity, pore connectivity, and specific surface area. In addition, images were used to perform computational fluid simulation (Lattice-Boltzmann multi relaxation time method) and estimate the permeability. These results will be useful for understanding the deformation process and hydraulic properties across meter-scale damage zones.

A new challenge: in-situ investigation of the elusive nanostructures in wet halite and clay using BIB/FIB-cryo-SEM methods

NASA Astrophysics Data System (ADS)

Desbois, G.; Urai, J. L.

2009-04-01

Mudrocks and saltrocks form seals for hydrocarbon accumulations, aquitards and chemical barriers. The sealing capacity is controlled either by the rock microstructure or by chemical interactions between minerals and the permeating fluid. A detailed knowledge about the sealing characteristics is of particular interest in Petroleum Sciences. Other fields of interest are the storage of anthropogenic carbon dioxide and radioactive waste in geologic formations. A key factor to the understanding of sealing by mudstones and saltrocks is the study of their porosity. However, Halite and clay are so fluids sensitive that investigation on dried samples required by traditional methods of investigations (metal injection methods [6],[3]; magnetic susceptibility measurement [4]; SEM imaging of broken surfaces [5] and CT scanner computing [7]) are critical for robust interpretation. In one hand, none of these methods is able to directly describe the in-situ porosity at the pore scale and on the other hand, most of these methods require dried samples in which the natural structure of pores could be damaged due to the desiccation, dehydration and dissolution-recrystallisation of the fabric. SEM imaging is certainly the most direct approach to investigate the porosity but it is generally limited by the poor quality of the mechanically prepared surfaces. This problem is solved by the recent development of ion milling tools (FIB: Focussed Ion Beam or BIB: Broad Ion Beam, which allows producing in-situ high quality polished cross-sections suitable for high resolution pores SEM imaging at nano-scale. More over, new and innovative developments of the cryo-SEM approach in the Geosciences allow investigating samples under wet natural conditions. Thus, we are developing the combination of FIB/BIB-cryo-SEM methods ([1],[2]), which combine in one machine the vitrification of the pore fluids by very rapid cooling, the excavation of the sample by ion milling tool and SEM imaging. By these, we are able to stabilize the in-situ fluids in grain boundaries or pores, preserve the natural structures at nano scale, produce high quality polished cross-sections for high resolution SEM imaging and reconstruct accurately the grain boundary and the pore space networks in 3D by serial cross sectioning. Our first investigations on wet halite and wet clay materials produced unprecedented high quality images of fully preserved fluid-filled pore space as appear in nature. We have thus validated the use of the FIB/BIB-cryo-SEM technology for the in-situ investigations of the elusive structures in wet geomaterials paving the way towards a fuller understanding of how pore geometry can affect physical properties of rocks. [1] Desbois G. And Urai J.L. (submitted). In-situ morphology of meso-porosity in Boom clay (Mol site, Belgium) inferred by the innovative FIB-cryo-SEM method. E-earth. [2] Desbois G., Urai J.L., Burkhardt C., Drury M., Hayles M. and Humbel B. (2008). Cryogenic vitrification and 3D serial sectioning using high resolution cryo-FIB-SEM technology for brine-filled grain boundaries in halite: first results. Geofluids, 8: 60-72 [3] Esteban L., Géraud Y. And Bouchez J.L. (2006). Pore network geometry in low permeability argillites from magnetic fabric data and oriented mercury injections. Geophysical Research Letters, vol. 33, L18311, doi : 10.1029/2006GL026908. [4] Esteban L., Géraud Y. And Bouchez J.L. (2007). Pore network connectivity anisotropy in Jurassic argillite specimens from eastern Paris Basin (France). Physics and Chemistry of the Earth, 32(1) :161-169. [5] Hildenbrand A., Krooss B. M. and Urai J. L. (2005). Relationship between pore structure and fluid transport in argillaceous rocks. Solid Mechanics and Its Applications, IUTAM Symposium on Physicochemical and Electromechanical Interactions in Porous Media, 125 : 231-237, doi : 10.1007/1-4020-3865-8_26. [6] Hildenbrand A. and Urai J.L. (2003) Investigation of the morphology of pore space in mudstones—first results. Marine and Petroleum Geology, 20(10):1185-1200. [7] H. Taud H., Martinez-Angeles R., Parrot J.F., Hernandez-Escobedo L. (2005). Porosity estimation method by X-ray computed tomography. Journal of Petroleum Science and Engineering, (47), 3-4, 30: 209-217

Poisson-Nernst-Planck Models of Nonequilibrium Ion Electrodiffusion through a Protegrin Transmembrane Pore

PubMed Central

Bolintineanu, Dan S.; Sayyed-Ahmad, Abdallah; Davis, H. Ted; Kaznessis, Yiannis N.

2009-01-01

Protegrin peptides are potent antimicrobial agents believed to act against a variety of pathogens by forming nonselective transmembrane pores in the bacterial cell membrane. We have employed 3D Poisson-Nernst-Planck (PNP) calculations to determine the steady-state ion conduction characteristics of such pores at applied voltages in the range of −100 to +100 mV in 0.1 M KCl bath solutions. We have tested a variety of pore structures extracted from molecular dynamics (MD) simulations based on an experimentally proposed octomeric pore structure. The computed single-channel conductance values were in the range of 290–680 pS. Better agreement with the experimental range of 40–360 pS was obtained using structures from the last 40 ns of the MD simulation, where conductance values range from 280 to 430 pS. We observed no significant variation of the conductance with applied voltage in any of the structures that we tested, suggesting that the voltage dependence observed experimentally is a result of voltage-dependent channel formation rather than an inherent feature of the open pore structure. We have found the pore to be highly selective for anions, with anionic to cationic current ratios (ICl−/IK+) on the order of 103. This is consistent with the highly cationic nature of the pore but surprisingly in disagreement with the experimental finding of only slight anionic selectivity. We have additionally tested the sensitivity of our PNP model to several parameters and found the ion diffusion coefficients to have a significant influence on conductance characteristics. The best agreement with experimental data was obtained using a diffusion coefficient for each ion set to 10% of the bulk literature value everywhere inside the channel, a scaling used by several other studies employing PNP calculations. Overall, this work presents a useful link between previous work focused on the structure of protegrin pores and experimental efforts aimed at investigating their conductance characteristics. PMID:19180178

Comparison of an algebraic multigrid algorithm to two iterative solvers used for modeling ground water flow and transport

USGS Publications Warehouse

Detwiler, R.L.; Mehl, S.; Rajaram, H.; Cheung, W.W.

2002-01-01

Numerical solution of large-scale ground water flow and transport problems is often constrained by the convergence behavior of the iterative solvers used to solve the resulting systems of equations. We demonstrate the ability of an algebraic multigrid algorithm (AMG) to efficiently solve the large, sparse systems of equations that result from computational models of ground water flow and transport in large and complex domains. Unlike geometric multigrid methods, this algorithm is applicable to problems in complex flow geometries, such as those encountered in pore-scale modeling of two-phase flow and transport. We integrated AMG into MODFLOW 2000 to compare two- and three-dimensional flow simulations using AMG to simulations using PCG2, a preconditioned conjugate gradient solver that uses the modified incomplete Cholesky preconditioner and is included with MODFLOW 2000. CPU times required for convergence with AMG were up to 140 times faster than those for PCG2. The cost of this increased speed was up to a nine-fold increase in required random access memory (RAM) for the three-dimensional problems and up to a four-fold increase in required RAM for the two-dimensional problems. We also compared two-dimensional numerical simulations of steady-state transport using AMG and the generalized minimum residual method with an incomplete LU-decomposition preconditioner. For these transport simulations, AMG yielded increased speeds of up to 17 times with only a 20% increase in required RAM. The ability of AMG to solve flow and transport problems in large, complex flow systems and its ready availability make it an ideal solver for use in both field-scale and pore-scale modeling.

Conceptualization of preferential flow for hillslope stability assessment

NASA Astrophysics Data System (ADS)

Kukemilks, Karlis; Wagner, Jean-Frank; Saks, Tomas; Brunner, Philip

2018-03-01

This study uses two approaches to conceptualize preferential flow with the goal to investigate their influence on hillslope stability. Synthetic three-dimensional hydrogeological models using dual-permeability and discrete-fracture conceptualization were subsequently integrated into slope stability simulations. The slope stability simulations reveal significant differences in slope stability depending on the preferential flow conceptualization applied, despite similar small-scale hydrogeological responses of the system. This can be explained by a local-scale increase of pore-water pressures observed in the scenario with discrete fractures. The study illustrates the critical importance of correctly conceptualizing preferential flow for slope stability simulations. It further demonstrates that the combination of the latest generation of physically based hydrogeological models with slope stability simulations allows for improvement to current modeling approaches through more complex consideration of preferential flow paths.

Integration of Continuous-Time Dynamics in a Spiking Neural Network Simulator.

PubMed

Hahne, Jan; Dahmen, David; Schuecker, Jannis; Frommer, Andreas; Bolten, Matthias; Helias, Moritz; Diesmann, Markus

2017-01-01

Contemporary modeling approaches to the dynamics of neural networks include two important classes of models: biologically grounded spiking neuron models and functionally inspired rate-based units. We present a unified simulation framework that supports the combination of the two for multi-scale modeling, enables the quantitative validation of mean-field approaches by spiking network simulations, and provides an increase in reliability by usage of the same simulation code and the same network model specifications for both model classes. While most spiking simulations rely on the communication of discrete events, rate models require time-continuous interactions between neurons. Exploiting the conceptual similarity to the inclusion of gap junctions in spiking network simulations, we arrive at a reference implementation of instantaneous and delayed interactions between rate-based models in a spiking network simulator. The separation of rate dynamics from the general connection and communication infrastructure ensures flexibility of the framework. In addition to the standard implementation we present an iterative approach based on waveform-relaxation techniques to reduce communication and increase performance for large-scale simulations of rate-based models with instantaneous interactions. Finally we demonstrate the broad applicability of the framework by considering various examples from the literature, ranging from random networks to neural-field models. The study provides the prerequisite for interactions between rate-based and spiking models in a joint simulation.

Integration of Continuous-Time Dynamics in a Spiking Neural Network Simulator

PubMed Central

Hahne, Jan; Dahmen, David; Schuecker, Jannis; Frommer, Andreas; Bolten, Matthias; Helias, Moritz; Diesmann, Markus

2017-01-01

Contemporary modeling approaches to the dynamics of neural networks include two important classes of models: biologically grounded spiking neuron models and functionally inspired rate-based units. We present a unified simulation framework that supports the combination of the two for multi-scale modeling, enables the quantitative validation of mean-field approaches by spiking network simulations, and provides an increase in reliability by usage of the same simulation code and the same network model specifications for both model classes. While most spiking simulations rely on the communication of discrete events, rate models require time-continuous interactions between neurons. Exploiting the conceptual similarity to the inclusion of gap junctions in spiking network simulations, we arrive at a reference implementation of instantaneous and delayed interactions between rate-based models in a spiking network simulator. The separation of rate dynamics from the general connection and communication infrastructure ensures flexibility of the framework. In addition to the standard implementation we present an iterative approach based on waveform-relaxation techniques to reduce communication and increase performance for large-scale simulations of rate-based models with instantaneous interactions. Finally we demonstrate the broad applicability of the framework by considering various examples from the literature, ranging from random networks to neural-field models. The study provides the prerequisite for interactions between rate-based and spiking models in a joint simulation. PMID:28596730

The origin of anomalous transport in porous media - is it possible to make a priori predictions?

NASA Astrophysics Data System (ADS)

Bijeljic, Branko; Blunt, Martin

2013-04-01

Despite the range of significant applications of flow and solute transport in porous rock, including contaminant migration in subsurface hydrology, geological storage of carbon-dioxide and tracer studies and miscible displacement in oil recovery, even the qualitative behavior in the subsurface is uncertain. The non-Fickian nature of dispersive processes in heterogeneous porous media has been demonstrated experimentally from pore to field scales. However, the exact relationship between structure, velocity field and transport has not been fully understood. Advances in X ray imaging techniques made it possible to accurately describe structure of the pore space, helping predict flow and anomalous transport behaviour using direct simulation. This is demonstrated by simulating solute transport through 3D images of rock samples, with resolutions of a few microns, representing geological media of increasing pore-scale complexity: a sandpack, a sandstone, and a carbonate. A novel methodology is developed that predicts solute transport at the pore scale by using probability density functions of displacement (propagators) and probability density function of transit time between the image voxels, and relates it to probability density function of normalized local velocity. A key advantage is that full information on velocity and solute concentration is retained in the models. The methodology includes solving for Stokes flow by Open Foam, solving for advective transport by the novel streamline simulation method, and superimposing diffusive transport diffusion by the random walk method. It is shown how computed propagators for beadpack, sandstone and carbonate depend on the spread in the velocity distribution. A narrow velocity distribution in the beadpack leads to the least anomalous behaviour where the propagators rapidly become Gaussian; the wider velocity distribution in the sandstone gives rise to a small immobile concentration peak, and a large secondary mobile peak moving at approximately the average flow speed; in the carbonate with the widest velocity distribution the stagnant concentration peak is persistent, while the emergence of a smaller secondary mobile peak is observed, leading to a highly anomalous behavior. This defines different generic nature of non-Fickian transport in the three media and quantifies the effect of pore structure on transport. Moreover, the propagators obtained by the model are in a very good agreement with the propagators measured on beadpack, Bentheimer sandstone and Portland carbonate cores in nuclear magnetic resonance experiments. These findings demonstrate that it is possible to make a priori predictions of anomalous transport in porous media. The importance of these findings for transport in complex carbonate rock micro-CT images is discussed, classifying them in terms of degree of anomalous transport that can have an impact at the field scale. Extensions to reactive transport will be discussed.

Application of Mortar Coupling in Multiscale Modelling of Coupled Flow, Transport, and Biofilm Growth in Porous Media

NASA Astrophysics Data System (ADS)

Laleian, A.; Valocchi, A. J.; Werth, C. J.

2017-12-01

Multiscale models of reactive transport in porous media are capable of capturing complex pore-scale processes while leveraging the efficiency of continuum-scale models. In particular, porosity changes caused by biofilm development yield complex feedbacks between transport and reaction that are difficult to quantify at the continuum scale. Pore-scale models, needed to accurately resolve these dynamics, are often impractical for applications due to their computational cost. To address this challenge, we are developing a multiscale model of biofilm growth in which non-overlapping regions at pore and continuum spatial scales are coupled with a mortar method providing continuity at interfaces. We explore two decompositions of coupled pore-scale and continuum-scale regions to study biofilm growth in a transverse mixing zone. In the first decomposition, all reaction is confined to a pore-scale region extending the transverse mixing zone length. Only solute transport occurs in the surrounding continuum-scale regions. Relative to a fully pore-scale result, we find the multiscale model with this decomposition has a reduced run time and consistent result in terms of biofilm growth and solute utilization. In the second decomposition, reaction occurs in both an up-gradient pore-scale region and a down-gradient continuum-scale region. To quantify clogging, the continuum-scale model implements empirical relations between porosity and continuum-scale parameters, such as permeability and the transverse dispersion coefficient. Solutes are sufficiently mixed at the end of the pore-scale region, such that the initial reaction rate is accurately computed using averaged concentrations in the continuum-scale region. Relative to a fully pore-scale result, we find accuracy of biomass growth in the multiscale model with this decomposition improves as the interface between pore-scale and continuum-scale regions moves downgradient where transverse mixing is more fully developed. Also, this decomposition poses additional challenges with respect to mortar coupling. We explore these challenges and potential solutions. While recent work has demonstrated growing interest in multiscale models, further development is needed for their application to field-scale subsurface contaminant transport and remediation.

Intercellular Genomics of Subsurface Microbial Colonies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ortoleva, Peter; Tuncay, Kagan; Gannon, Dennis

2007-02-14

This report summarizes progress in the second year of this project. The objective is to develop methods and software to predict the spatial configuration, properties and temporal evolution of microbial colonies in the subsurface. To accomplish this, we integrate models of intracellular processes, cell-host medium exchange and reaction-transport dynamics on the colony scale. At the conclusion of the project, we aim to have the foundations of a predictive mathematical model and software that captures the three scales of these systems – the intracellular, pore, and colony wide spatial scales. In the second year of the project, we refined our transcriptionalmore » regulatory network discovery (TRND) approach that utilizes gene expression data along with phylogenic similarity and gene ontology analyses and applied it successfully to E.coli, human B cells, and Geobacter sulfurreducens. We have developed a new Web interface, GeoGen, which is tailored to the reconstruction of microbial TRNs and solely focuses on Geobacter as one of DOE’s high priority microbes. Our developments are designed such that the frameworks for the TRND and GeoGen can readily be used for other microbes of interest to the DOE. In the context of modeling a single bacterium, we are actively pursuing both steady-state and kinetic approaches. The steady-state approach is based on a flux balance that uses maximizing biomass growth rate as its objective, subjected to various biochemical constraints, for the optimal values of reaction rates and uptake/release of metabolites. For the kinetic approach, we use Karyote, a rigorous cell model developed by us for an earlier DOE grant and the DARPA BioSPICE Project. We are also investigating the interplay between bacterial colonies and environment at both pore and macroscopic scales. The pore scale models use detailed representations for realistic porous media accounting for the distribution of grain size whereas the macroscopic models employ the Darcy-type flow equations and up-scaled advective-diffusive transport equations for chemical species. We are rigorously testing the relationship between these two scales by evaluating macroscopic parameters using the volume averaging methodology applied to pore scale model results.« less

Pore Pressure Distribution and Flank Instability in Hydrothermally Altered Stratovolcanoes

NASA Astrophysics Data System (ADS)

Ball, J. L.; Taron, J.; Hurwitz, S.; Reid, M. E.

2015-12-01

Field and geophysical investigations of stratovolcanoes with long-lived hydrothermal systems commonly reveal that initially permeable regions (such as brecciated layers of pyroclastic material) can become both altered and water-bearing. Hydrothermal alteration in these regions, including clay formation, can turn them into low-permeability barriers to fluid flow, which could increase pore fluid pressures resulting in flank slope instability. We examined elevated pore pressure conditions using numerical models of hydrothermal flow in stratovolcanoes, informed by geophysical data about internal structures and deposits. Idealized radially symmetric meshes were developed based on cross-sectional profiles and alteration/permeability structures of Cascade Range stratovolcanoes. We used the OpenGeoSys model to simulate variably saturated conditions in volcanoes heated only by regional heat fluxes, as well as 650°C intrusions at two km depth below the surface. Meteoric recharge was estimated from precipitation rates in the Cascade Range. Preliminary results indicate zones of elevated pore pressures form: 1) where slopes are underlain by continuous low-permeability altered layers, or 2) when the edifice has an altered core with saturated, less permeable limbs. The first scenario might control shallow collapses on the slopes above the altered layers. The second could promote deeper flank collapses that are initially limited to the summit and upper slopes, but could progress to the core of an edifice. In both scenarios, pore pressures can be further elevated by shallow intrusions, or evolve over longer time scales under forcing from regional heat flux. Geometries without confining low-permeability layers do not show these pressure effects. Our initial scenarios use radially symmetric models, but we are also simulating hydrothermal flow under real 3D geometries with asymmetric subsurface structures (Mount Adams). Simulation results will be used to inform 3D slope-stability models.

Identifying microbial habitats in soil using quantum dots and x-ray fluorescence microtomography

NASA Astrophysics Data System (ADS)

O'Brien, S. L.; Whiteside, M. D.; Sholto-Douglas, D.; Dohnalkova, A.; Durall, D. M.; Gursoy, D.; Jones, M. D.; Kovarik, L.; Lai, B.; Roehrig, C.; Sullivan, S.; Vogt, S.; Kemner, K. M.

2015-12-01

The metabolic activities of soil microbes are the primary drivers of biogeochemical processes controlling the terrestrial carbon cycle, nutrient availability to plants, contaminant remediation, water quality, and other ecosystem services. However, we have a limited understanding of microbial metabolic processes such as nutrient uptake rates, substrate preferences, or how microbes and microbial metabolism are distributed throughout the three-dimensional pore network of the soil. Here we use a novel combination of imaging techniques with quantum dots (QDs, engineered semiconductor nanoparticles that produce size or composition-dependent fluorescence) to locate bacteria in the three-dimensional pore network of a soil aggregate. First, we show using confocal and aberration-corrected transmission electron microscopies that bacteria (Bacillus subtilis, Pseudomonas fluorescens, and Pseudomonas protogens) actively take up and internalize CdSe/ZnS core/shell QDs conjugated to biologically relevant substrates. Next, we show that cells bearing QDs can be identified using fluorescence imaging with hard x-rays at 2ID-D at the Advanced Photon Source (APS). Finally, we demonstrate that the Se constituent to the QDs can be used to label bacteria in three-dimensional tomographic reconstructions of natural soil at 0.5 nm spatial resolution using hard x-rays at 2ID-E at the APS. This is the first time soil bacteria have been imaged in the intact soil matrix at such high resolution. These results offer a new way to experimentally investigate basic bacterial ecology in situ, revealing constraints on microbial function in soil that will help improve connections between pore-scale and ecosystem-scale processes in models.

Pore scale simulations for the extension of the Darcy-Forchheimer law to shear thinning fluids

NASA Astrophysics Data System (ADS)

Tosco, Tiziana; Marchisio, Daniele; Lince, Federica; Boccardo, Gianluca; Sethi, Rajandrea

2014-05-01

Flow of non-Newtonian fluids through porous media at high Reynolds numbers is often encountered in chemical, pharmaceutical and food as well as petroleum and groundwater engineering and in many other industrial applications (1 - 2). In particular, the use of shear thinning polymeric solutions has been recently proposed to improve colloidal stability of micro- and nanoscale zerovalent iron particles (MZVI and NZVI) for groundwater remediation. In all abovementioned applications, it is of paramount importance to correctly predict the pressure drop resulting from non-Newtonian fluid flow through the porous medium. For small Reynolds numbers, usually up to 1, typical of laboratory column tests, the extended Darcy law is known to be applicable also to non Newtonian fluids, provided that all non-Newtonian effects are lumped together into a proper viscosity parameter (1,3). For higher Reynolds numbers (eg. close to the injection wells) non linearities between pressure drop and flow rate arise, and the Darcy-Forchheimer law holds for Newtonian fluids, while for non-Newtonian fluids, it has been demonstrated that, at least for simple rheological models (eg. power law fluids) a generalized Forchheimer law can be applied, even if the determination of the flow parameters (permeability K, inertial coefficient β, and equivalent viscosity) is not straightforward. This work (co-funded by European Union project AQUAREHAB FP7 - Grant Agreement Nr. 226565) aims at proposing an extended formulation of the Darcy-Forchheimer law also for shear-thinning fluids, and validating it against results of pore-scale simulations via computational fluid dynamics (4). Flow simulations were performed using Fluent 12.0 on four different 2D porous domains for Newtonian and non-Newtonian fluids (Cross, Ellis and Carreau models). The micro-scale flow simulation results are analyzed in terms of 'macroscale' pressure drop between inlet and outlet of the model domain as a function of flow rate. The results of flow simulations show the superposition of two contributions to pressure drops: one, strictly related to the non-Newtonian properties of the fluid, dominates at low Reynolds numbers, while a quadratic one, arising at higher Reynolds numbers, is dependent only on the porous medium properties. The results suggest that, for Newtonian flow, the porous medium can be fully described by two macroscopic parameters, namely permeability K and inertial coefficient β. Conversely, for non-Newtonian flow, an additional parameter is required, represented by the shift factor α, which depends on the properties of both porous medium and fluid, which is not easy to be determined in laboratory tests, but can be in turn calculated from 2D or 3D pore-scale flow simulations, following the approach which was adopted in this work. References 1. Sorbie, K.S. Polymer-improved oil recovery; Blackie ; CRC Press: Glasgow, Boca Raton, Fla., 1991. 2. Xue, D.; Sethi, R. Viscoelastic gels of guar and xanthan gum mixtures provide long-term stabilization of iron micro- and nanoparticles. J Nanopart Res 2012, 14(11). 3. Bird, R.B.; Armstrong, R.C.; Hassager, O. Dynamics of polymeric liquids. Volume 1. Fluid mechanics; John Wiley and Sons Inc.: New York - NY, 1977. 4. Tosco, T.; Marchisio, D.L.; Lince, F.; Sethi, R. Extension of the Darcy-Forchheimer Law for Shear-Thinning Fluids and Validation via Pore-Scale Flow Simulations. Transport in Porous Media 2013, 96(1), 1-20.

Micropore analysis of polymer networks by gas sorption and 129Xe NMR spectroscopy: toward a better understanding of intrinsic microporosity.

PubMed

Weber, Jens; Schmidt, Johannes; Thomas, Arne; Böhlmann, Winfried

2010-10-05

The microporosity of two microporous polymer networks is investigated in detail. Both networks are based on a central spirobifluorene motif but have different linker groups, namely, imide and thiophene units. The microporosity of the networks is based on the "polymers of intrinsic microporosity (PIM)" design strategy. Nitrogen, argon, and carbon dioxide were used as sorbates in order to analyze the microporosity in greater detail. The gas sorption data was analyzed with respect to important parameters such as specific surface area, pore volume, and pore size (distribution). It is shown that the results can be strongly model dependent and swelling effects have to be regarded. (129)Xe NMR was used as an independent technique for the estimation of the average pore size of the polymer networks. The results indicate that both networks are mainly ultramicroporous (pore sizes < 0.8 nm) in the dry state, which was not expected based on the molecular design. Phase separation and network defects might influence the overall network morphology strongly. Finally, the observed swelling indicates that this "soft" microporous matter might have a different micropore size in the solvent swollen/filled state that in the dry state.

Neuron splitting in compute-bound parallel network simulations enables runtime scaling with twice as many processors.

PubMed

Hines, Michael L; Eichner, Hubert; Schürmann, Felix

2008-08-01

Neuron tree topology equations can be split into two subtrees and solved on different processors with no change in accuracy, stability, or computational effort; communication costs involve only sending and receiving two double precision values by each subtree at each time step. Splitting cells is useful in attaining load balance in neural network simulations, especially when there is a wide range of cell sizes and the number of cells is about the same as the number of processors. For compute-bound simulations load balance results in almost ideal runtime scaling. Application of the cell splitting method to two published network models exhibits good runtime scaling on twice as many processors as could be effectively used with whole-cell balancing.

Up-Scaling Geochemical Reaction Rates for Carbon Dioxide (CO2) in Deep Saline Aquifers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Peters, Catherine A

2013-02-28

Geochemical reactions in deep subsurface environments are complicated by the consolidated nature and mineralogical complexity of sedimentary rocks. Understanding the kinetics of these reactions is critical to our ability to make long-term predictions about subsurface processes such as pH buffering, alteration in rock structure, permeability changes, and formation of secondary precipitates. In this project, we used a combination of experiments and numerical simulation to bridge the gap between our knowledge of these reactions at the lab scale and rates that are meaningful for modeling reactive transport at core scales. The focus is on acid-driven mineral dissolution, which is specifically relevantmore » in the context of CO2-water-rock interactions in geological sequestration of carbon dioxide. The project led to major findings in three areas. First, we modeled reactive transport in pore-network systems to investigate scaling effects in geochemical reaction rates. We found significant scaling effects when CO2 concentrations are high and reaction rates are fast. These findings indicate that the increased acidity associated with geological sequestration can generate conditions for which proper scaling tools are yet to be developed. Second, we used mathematical modeling to investigate the extent to which SO2, if co-injected with CO2, would acidify formation brines. We found that there exist realistic conditions in which the impact on brine acidity will be limited due to diffusion rate-limited SO2 dissolution from the CO2 phase, and the subsequent pH shift may also be limited by the lack of availability of oxidants to produce sulfuric acid. Third, for three Viking sandstones (Alberta sedimentary basin, Canada), we employed backscattered electron microscopy and energy dispersive X-ray spectroscopy to statistically characterize mineral contact with pore space. We determined that for reactive minerals in sedimentary consolidated rocks, abundance alone is not a good predictor of mineral accessible surface area, and should not be used in reactive transport modeling. Our work showed that reaction rates would be overestimated by three to five times.« less

Multi-scale modelling of supercapacitors: From molecular simulations to a transmission line model

NASA Astrophysics Data System (ADS)

Pean, C.; Rotenberg, B.; Simon, P.; Salanne, M.

2016-09-01

We perform molecular dynamics simulations of a typical nanoporous-carbon based supercapacitor. The organic electrolyte consists in 1-ethyl-3-methylimidazolium and hexafluorophosphate ions dissolved in acetonitrile. We simulate systems at equilibrium, for various applied voltages. This allows us to determine the relevant thermodynamic (capacitance) and transport (in-pore resistivities) properties. These quantities are then injected in a transmission line model for testing its ability to predict the charging properties of the device. The results from this macroscopic model are in good agreement with non-equilibrium molecular dynamics simulations, which validates its use for interpreting electrochemical impedance experiments.

Nanopore Confinement of C-O-H Fluids Relevant to Subsurface Energy Systems

NASA Astrophysics Data System (ADS)

Cole, D. R.

2016-12-01

Complex intermolecular interactions of C-O-H fluids (e.g., H2O, CO2, CH4) result in their unique thermophysical properties, including large deviations in the volumetric properties from ideality, vapor-liquid equilibria, and critical phenomena as these fluids encounter different pressure-temperature-pore network conditions in the crust. Development of a comprehensive understanding of the structures, dynamics, and reactivity at multiple length scales (molecular to macroscopic) over wide ranges of state conditions and composition is foundational to advances in quantifying geochemical processes involving mineral-fluid interfaces. The size, distribution and connectivity of these confined geometries dictate how fluids migrate into and through these micro- and nano-environments, wet and react with the solid. This presentation will provide an overview of the application of state-of-the-art experimental, analytical and computational tools to assess key features of the fluid-matrix interaction. The multidisciplinary approaches highlighted will include neutron scattering and NMR experiments, thermodynamic measurements and molecular-level simulations to quantitatively assess molecular properties of different mixtures of C-O-H fluids in nanpores. Key results include: (1) The addition of a second carbon-bearing phase or water has a profound effect on the competition for sorption sites, phase chemistry and the dynamical properties of all phases present in the pore. (2) Low solubility phases such as methane may exhibit profound increases in concentration in nanopores in the presence of water at elevated pressures and ambient temperature compared to bulk values. (3) Methane permeability through the hydrated pores is strongly dependent on the solid substrate and local properties of confined water, including its structure and, more importantly, evolution of solvation free energy and hydrogen bond structure. (4) Under certain conditions preferential adsorption of the fluids in the narrow pores can produce a shift in the equilibrium distribution of mixed volatiles present in adjoining fractures (aka the bulk portion of the system).

Numerical Modeling of Anaerobic Microzones Development in Bulk Oxic Porous Media: An Assessment of Different Microzone Formation Processes

NASA Astrophysics Data System (ADS)

Roy Chowdhury, S.; Zarnetske, J. P.; Briggs, M. A.; Day-Lewis, F. D.; Singha, K.

2017-12-01

Soil and groundwater research indicates that unique biogeochemical "microzones" commonly form within bulk soil masses. The formation of these microzones at the pore-scale has been attributed to a number of causes, including variability of in situ carbon or nutrient sources, intrinsic physical conditions that lead to dual-porosity and mass transfer conditions, or microbial bioclogging of the porous media. Each of these causes, while documented in different porous media systems, potentially can lead to the presence of anaerobic pores residing in a bulk oxic domain. The relative role of these causes operating independently or in conjunction with each other to form microzones is not known. Here, we use a single numerical modeling framework to assess the relative roles of each process in creating anaerobic microzones. Using a two-dimensional pore-network model, coupled with a microbial growth model based on Monod kinetics, simulations were performed to explore the development of these anoxic microzones and their fate under a range of hydrologic, nutrient, and microbial conditions. Initial results parameterized for a stream-groundwater exchange environment (i.e., a hyporheic zone) indicate that external forcing of fluid flux in the domain is a key soil characteristic to anaerobic microzone development as fluid flux governs the nutrient flux. The initial amount of biomass present in the system also plays a major role in the development of the microzones. In terms of dominant in situ causes, the intrinsic physical structure of the local pore space is found to play the key role in development of anaerobic sites by regulating fluxes to reaction sites. Acknowledging and understanding the drivers of these microzones will improve the ability of multiple disciplines to measure and model reactive mass transport in soils and assess if they play a significant role for particular biogeochemical processes and ecosystem functions, such as denitrification and greenhouse gas production.

Computation of fluid flow and pore-space properties estimation on micro-CT images of rock samples

NASA Astrophysics Data System (ADS)

Starnoni, M.; Pokrajac, D.; Neilson, J. E.

2017-09-01

Accurate determination of the petrophysical properties of rocks, namely REV, mean pore and grain size and absolute permeability, is essential for a broad range of engineering applications. Here, the petrophysical properties of rocks are calculated using an integrated approach comprising image processing, statistical correlation and numerical simulations. The Stokes equations of creeping flow for incompressible fluids are solved using the Finite-Volume SIMPLE algorithm. Simulations are then carried out on three-dimensional digital images obtained from micro-CT scanning of two rock formations: one sandstone and one carbonate. Permeability is predicted from the computed flow field using Darcy's law. It is shown that REV, REA and mean pore and grain size are effectively estimated using the two-point spatial correlation function. Homogeneity and anisotropy are also evaluated using the same statistical tools. A comparison of different absolute permeability estimates is also presented, revealing a good agreement between the numerical value and the experimentally determined one for the carbonate sample, but a large discrepancy for the sandstone. Finally, a new convergence criterion for the SIMPLE algorithm, and more generally for the family of pressure-correction methods, is presented. This criterion is based on satisfaction of bulk momentum balance, which makes it particularly useful for pore-scale modelling of reservoir rocks.

Annealing effect on thermodynamic and physical properties of mesoporous silicon: A simulation and nitrogen sorption study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kumar, Pushpendra, E-mail: pkumar-iitd@yahoo.com; Huber, Patrick, E-mail: patrick.huber@tuhh.de

Discovery of porous silicon formation in silicon substrate in 1956 while electro-polishing crystalline Si in hydrofluoric acid (HF), has triggered large scale investigations of porous silicon formation and their changes in physical and chemical properties with thermal and chemical treatment. A nitrogen sorption study is used to investigate the effect of thermal annealing on electrochemically etched mesoporous silicon (PS). The PS was thermally annealed from 200°C to 800°C for 1 hr in the presence of air. It was shown that the pore diameter and porosity of PS vary with annealing temperature. The experimentally obtained adsorption / desorption isotherms show hysteresis typicalmore » for capillary condensation in porous materials. A simulation study based on Saam and Cole model was performed and compared with experimentally observed sorption isotherms to study the physics behind of hysteresis formation. We discuss the shape of the hysteresis loops in the framework of the morphology of the layers. The different behavior of adsorption and desorption of nitrogen in PS with pore diameter was discussed in terms of concave menisci formation inside the pore space, which was shown to related with the induced pressure in varying the pore diameter from 7.2 nm to 3.4 nm.« less

Porous materials for thermal management under extreme conditions.

PubMed

Clyne, T W; Golosnoy, I O; Tan, J C; Markaki, A E

2006-01-15

A brief analysis is presented of how heat transfer takes place in porous materials of various types. The emphasis is on materials able to withstand extremes of temperature, gas pressure, irradiation, etc. i.e. metals and ceramics, rather than polymers. A primary aim is commonly to maximize either the thermal resistance (i.e. provide insulation) or the rate of thermal equilibration between the material and a fluid passing through it (i.e. to facilitate heat exchange). The main structural characteristics concern porosity (void content), anisotropy, pore connectivity and scale. The effect of scale is complex, since the permeability decreases as the structure is refined, but the interfacial area for fluid-solid heat exchange is, thereby, raised. The durability of the pore structure may also be an issue, with a possible disadvantage of finer scale structures being poor microstructural stability under service conditions. Finally, good mechanical properties may be required, since the development of thermal gradients, high fluid fluxes, etc. can generate substantial levels of stress. There are, thus, some complex interplays between service conditions, pore architecture/scale, fluid permeation characteristics, convective heat flow, thermal conduction and radiative heat transfer. Such interplays are illustrated with reference to three examples: (i) a thermal barrier coating in a gas turbine engine; (ii) a Space Shuttle tile; and (iii) a Stirling engine heat exchanger. Highly porous, permeable materials are often made by bonding fibres together into a network structure and much of the analysis presented here is oriented towards such materials.

Computer design of porous active materials at different dimensional scales

NASA Astrophysics Data System (ADS)

Nasedkin, Andrey

2017-12-01

The paper presents a mathematical and computer modeling of effective properties of porous piezoelectric materials of three types: with ordinary porosity, with metallized pore surfaces, and with nanoscale porosity structure. The described integrated approach includes the effective moduli method of composite mechanics, simulation of representative volumes, and finite element method.

Segmental dynamics of polymers in nanoscopic confinements, as probed by simulations of polymer/layered-silicate nanocomposites.

PubMed

Kuppa, V; Foley, T M D; Manias, E

2003-09-01

In this paper we review molecular modeling investigations of polymer/layered-silicate intercalates, as model systems to explore polymers in nanoscopically confined spaces. The atomic-scale picture, as revealed by computer simulations, is presented in the context of salient results from a wide range of experimental techniques. This approach provides insights into how polymeric segmental dynamics are affected by severe geometric constraints. Focusing on intercalated systems, i.e. polystyrene (PS) in 2 nm wide slit-pores and polyethylene-oxide (PEO) in 1 nm wide slit-pores, a very rich picture for the segmental dynamics is unveiled, despite the topological constraints imposed by the confining solid surfaces. On a local scale, intercalated polymers exhibit a very wide distribution of segmental relaxation times (ranging from ultra-fast to ultra-slow, over a wide range of temperatures). In both cases (PS and PEO), the segmental relaxations originate from the confinement-induced local density variations. Additionally, where there exist special interactions between the polymer and the confining surfaces ( e.g., PEO) more molecular mechanisms are identified.

Role of medium heterogeneity and viscosity contrast in miscible flow regimes and mixing zone growth: A computational pore-scale approach

NASA Astrophysics Data System (ADS)

Afshari, Saied; Hejazi, S. Hossein; Kantzas, Apostolos

2018-05-01

Miscible displacement of fluids in porous media is often characterized by the scaling of the mixing zone length with displacement time. Depending on the viscosity contrast of fluids, the scaling law varies between the square root relationship, a sign for dispersive transport regime during stable displacement, and the linear relationship, which represents the viscous fingering regime during an unstable displacement. The presence of heterogeneities in a porous medium significantly affects the scaling behavior of the mixing length as it interacts with the viscosity contrast to control the mixing of fluids in the pore space. In this study, the dynamics of the flow and transport during both unit and adverse viscosity ratio miscible displacements are investigated in heterogeneous packings of circular grains using pore-scale numerical simulations. The pore-scale heterogeneity level is characterized by the variations of the grain diameter and velocity field. The growth of mixing length is employed to identify the nature of the miscible transport regime at different viscosity ratios and heterogeneity levels. It is shown that as the viscosity ratio increases to higher adverse values, the scaling law of mixing length gradually shifts from dispersive to fingering nature up to a certain viscosity ratio and remains almost the same afterwards. In heterogeneous media, the mixing length scaling law is observed to be generally governed by the variations of the velocity field rather than the grain size. Furthermore, the normalization of mixing length temporal plots with respect to the governing parameters of viscosity ratio, heterogeneity, medium length, and medium aspect ratio is performed. The results indicate that mixing length scales exponentially with log-viscosity ratio and grain size standard deviation while the impact of aspect ratio is insignificant. For stable flows, mixing length scales with the square root of medium length, whereas it changes linearly with length during unstable flows. This scaling procedure allows us to describe the temporal variation of mixing length using a generalized curve for various combinations of the flow conditions and porous medium properties.

A Spiking Neural Simulator Integrating Event-Driven and Time-Driven Computation Schemes Using Parallel CPU-GPU Co-Processing: A Case Study.

PubMed

Naveros, Francisco; Luque, Niceto R; Garrido, Jesús A; Carrillo, Richard R; Anguita, Mancia; Ros, Eduardo

2015-07-01

Time-driven simulation methods in traditional CPU architectures perform well and precisely when simulating small-scale spiking neural networks. Nevertheless, they still have drawbacks when simulating large-scale systems. Conversely, event-driven simulation methods in CPUs and time-driven simulation methods in graphic processing units (GPUs) can outperform CPU time-driven methods under certain conditions. With this performance improvement in mind, we have developed an event-and-time-driven spiking neural network simulator suitable for a hybrid CPU-GPU platform. Our neural simulator is able to efficiently simulate bio-inspired spiking neural networks consisting of different neural models, which can be distributed heterogeneously in both small layers and large layers or subsystems. For the sake of efficiency, the low-activity parts of the neural network can be simulated in CPU using event-driven methods while the high-activity subsystems can be simulated in either CPU (a few neurons) or GPU (thousands or millions of neurons) using time-driven methods. In this brief, we have undertaken a comparative study of these different simulation methods. For benchmarking the different simulation methods and platforms, we have used a cerebellar-inspired neural-network model consisting of a very dense granular layer and a Purkinje layer with a smaller number of cells (according to biological ratios). Thus, this cerebellar-like network includes a dense diverging neural layer (increasing the dimensionality of its internal representation and sparse coding) and a converging neural layer (integration) similar to many other biologically inspired and also artificial neural networks.

Molecular diffusion in disordered interfacial media as probed by pulsed field gradients and nuclear magnetic relaxation dispersion

NASA Astrophysics Data System (ADS)

Levitz, P.; Korb, J.-P.; Bryant, R. G.

1999-10-01

We address the question of probing the fluid dynamics in disordered interfacial media by Pulsed field gradient (PFG) and Magnetic relaxation dispersion (MRD) techniques. We show that the PFG method is useful to separate the effects of morphology from the connectivity in disordered macroporous media. We propose simulations of molecular dynamics and spectral density functions, J(ω), in a reconstructed mesoporous medium for different limiting conditions at the pore surface. An algebraic form is found for J(ω) in presence of a surface diffusion and a local exploration of the pore network. A logarithmic form of J(ω) is found in presence of a pure surface diffusion. We present magnetic relaxation dispersion experiments (MRD) for water and acetone in calibrated mesoporous media to support the main results of our simulations and theories. Nous présentons les avantages respectifs des méthodes de gradients de champs pulsés (PFG) et de relaxation magnétique nucléaire en champs cyclés (MRD) pour sonder la dynamique moléculaire dans les milieux interfaciaux désordonnés. La méthode PFG est utile pour séparer la morphologie et la connectivité dans des milieux macroporeux. Des simulations de diffusion moléculaire et de densité spectrale J(ω) en milieux mésoporeux sont présentées dans différentes conditions limites aux interfaces des pores. Nous trouvons une forme de dispersion algébrique de J(ω) pour une diffusion de surface assistée d'une exploration locale du réseau de pores et une forme logarithmique dans le cas d'une simple diffusion de surface. Les résultats expérimentaux de la méthode MRD pour de l'eau et de l'acétone dans des milieux mésoporeux calibrés supportent les résultats principaux de nos simulations et théories.

Real rock-microfluidic flow cell: A test bed for real-time in situ analysis of flow, transport, and reaction in a subsurface reactive transport environment.

PubMed

Singh, Rajveer; Sivaguru, Mayandi; Fried, Glenn A; Fouke, Bruce W; Sanford, Robert A; Carrera, Martin; Werth, Charles J

2017-09-01

Physical, chemical, and biological interactions between groundwater and sedimentary rock directly control the fundamental subsurface properties such as porosity, permeability, and flow. This is true for a variety of subsurface scenarios, ranging from shallow groundwater aquifers to deeply buried hydrocarbon reservoirs. Microfluidic flow cells are now commonly being used to study these processes at the pore scale in simplified pore structures meant to mimic subsurface reservoirs. However, these micromodels are typically fabricated from glass, silicon, or polydimethylsiloxane (PDMS), and are therefore incapable of replicating the geochemical reactivity and complex three-dimensional pore networks present in subsurface lithologies. To address these limitations, we developed a new microfluidic experimental test bed, herein called the Real Rock-Microfluidic Flow Cell (RR-MFC). A porous 500μm-thick real rock sample of the Clair Group sandstone from a subsurface hydrocarbon reservoir of the North Sea was prepared and mounted inside a PDMS microfluidic channel, creating a dynamic flow-through experimental platform for real-time tracking of subsurface reactive transport. Transmitted and reflected microscopy, cathodoluminescence microscopy, Raman spectroscopy, and confocal laser microscopy techniques were used to (1) determine the mineralogy, geochemistry, and pore networks within the sandstone inserted in the RR-MFC, (2) analyze non-reactive tracer breakthrough in two- and (depth-limited) three-dimensions, and (3) characterize multiphase flow. The RR-MFC is the first microfluidic experimental platform that allows direct visualization of flow and transport in the pore space of a real subsurface reservoir rock sample, and holds potential to advance our understandings of reactive transport and other subsurface processes relevant to pollutant transport and cleanup in groundwater, as well as energy recovery. Copyright © 2017 Elsevier B.V. All rights reserved.

Hybrid MD-Nernst Planck Model of Alpha-hemolysin Conductance Properties

NASA Technical Reports Server (NTRS)

Cozmuta, Ioana; O'Keefer, James T.; Bose, Deepak; Stolc, Viktor

2006-01-01

Motivated by experiments in which an applied electric field translocates polynucleotides through an alpha-hemolysin protein channel causing ionic current transient blockade, a hybrid simulation model is proposed to predict the conductance properties of the open channel. Time scales corresponding to ion permeation processes are reached using the Poisson-Nemst-Planck (PNP) electro-diffusion model in which both solvent and local ion concentrations are represented as a continuum. The diffusion coefficients of the ions (K(+) and Cl(-)) input in the PNP model are, however, calculated from all-atom molecular dynamics (MD). In the MD simulations, a reduced representation of the channel is used. The channel is solvated in a 1 M KCI solution, and an external electric field is applied. The pore specific diffusion coefficients for both ionic species are reduced 5-7 times in comparison to bulk values. Significant statistical variations (17-45%) of the pore-ions diffusivities are observed. Within the statistics, the ionic diffusivities remain invariable for a range of external applied voltages between 30 and 240mV. In the 2D-PNP calculations, the pore stem is approximated by a smooth cylinder of radius approx. 9A with two constriction blocks where the radius is reduced to approx. 6A. The electrostatic potential includes the contribution from the atomistic charges. The MD-PNP model shows that the atomic charges are responsible for the rectifying behaviour and for the slight anion selectivity of the a-hemolysin pore. Independent of the hierarchy between the anion and cation diffusivities, the anionic contribution to the total ionic current will dominate. The predictions of the MD-PNP model are in good agreement with experimental data and give confidence in the present approach of bridging time scales by combining a microscopic and macroscopic model.

Oncogenic Mutations Differentially Affect Bax Monomer, Dimer, and Oligomeric Pore Formation in the Membrane.

PubMed

Zhang, Mingzhen; Zheng, Jie; Nussinov, Ruth; Ma, Buyong

2016-09-15

Dysfunction of Bax, a pro-apoptotic regulator of cellular metabolism is implicated in neurodegenerative diseases and cancer. We have constructed the first atomistic models of the Bax oligomeric pore consisting with experimental residue-residue distances. The models are stable, capturing well double electron-electron resonance (DEER) spectroscopy measurements and provide structural details in line with the DEER data. Comparison with the latest experimental results revealed that our models agree well with both Bax and Bak pores, pointed to a converged structural arrangement for Bax and Bak pore formation. Using multi-scale molecular dynamics simulations, we probed mutational effects on Bax transformation from monomer → dimer → membrane pore formation at atomic resolution. We observe that two cancer-related mutations, G40E and S118I, allosterically destabilize the monomer and stabilize an off-pathway swapped dimer, preventing productive pore formation. This observation suggests a mechanism whereby the mutations may work mainly by over-stabilizing the monomer → dimer transformation toward an unproductive off-pathway swapped-dimer state. Our observations point to misfolded Bax states, shedding light on the molecular mechanism of Bax mutation-elicited cancer. Most importantly, the structure of the Bax pore facilitates future study of releases cytochrome C in atomic detail.

Oncogenic Mutations Differentially Affect Bax Monomer, Dimer, and Oligomeric Pore Formation in the Membrane

NASA Astrophysics Data System (ADS)

Zhang, Mingzhen; Zheng, Jie; Nussinov, Ruth; Ma, Buyong

2016-09-01

Dysfunction of Bax, a pro-apoptotic regulator of cellular metabolism is implicated in neurodegenerative diseases and cancer. We have constructed the first atomistic models of the Bax oligomeric pore consisting with experimental residue-residue distances. The models are stable, capturing well double electron-electron resonance (DEER) spectroscopy measurements and provide structural details in line with the DEER data. Comparison with the latest experimental results revealed that our models agree well with both Bax and Bak pores, pointed to a converged structural arrangement for Bax and Bak pore formation. Using multi-scale molecular dynamics simulations, we probed mutational effects on Bax transformation from monomer → dimer → membrane pore formation at atomic resolution. We observe that two cancer-related mutations, G40E and S118I, allosterically destabilize the monomer and stabilize an off-pathway swapped dimer, preventing productive pore formation. This observation suggests a mechanism whereby the mutations may work mainly by over-stabilizing the monomer → dimer transformation toward an unproductive off-pathway swapped-dimer state. Our observations point to misfolded Bax states, shedding light on the molecular mechanism of Bax mutation-elicited cancer. Most importantly, the structure of the Bax pore facilitates future study of releases cytochrome C in atomic detail.

Porous media flux sensitivity to pore-scale geostatistics: A bottom-up approach

NASA Astrophysics Data System (ADS)

Di Palma, P. R.; Guyennon, N.; Heße, F.; Romano, E.

2017-04-01

Macroscopic properties of flow through porous media can be directly computed by solving the Navier-Stokes equations at the scales related to the actual flow processes, while considering the porous structures in an explicit way. The aim of this paper is to investigate the effects of the pore-scale spatial distribution on seepage velocity through numerical simulations of 3D fluid flow performed by the lattice Boltzmann method. To this end, we generate multiple random Gaussian fields whose spatial correlation follows an assigned semi-variogram function. The Exponential and Gaussian semi-variograms are chosen as extreme-cases of correlation for short distances and statistical properties of the resulting porous media (indicator field) are described using the Matèrn covariance model, with characteristic lengths of spatial autocorrelation (pore size) varying from 2% to 13% of the linear domain. To consider the sensitivity of the modeling results to the geostatistical representativeness of the domain as well as to the adopted resolution, porous media have been generated repetitively with re-initialized random seeds and three different resolutions have been tested for each resulting realization. The main difference among results is observed between the two adopted semi-variograms, indicating that the roughness (short distances autocorrelation) is the property mainly affecting the flux. However, computed seepage velocities show additionally a wide variability (about three orders of magnitude) for each semi-variogram model in relation to the assigned correlation length, corresponding to pore sizes. The spatial resolution affects more the results for short correlation lengths (i.e., small pore sizes), resulting in an increasing underestimation of the seepage velocity with the decreasing correlation length. On the other hand, results show an increasing uncertainty as the correlation length approaches the domain size.

Qualitative and quantitative changes in detrital reservoir rocks caused by CO2-brine-rock interactions during first injection phases (Utrillas sandstones, northern Spain)

NASA Astrophysics Data System (ADS)

Berrezueta, E.; Ordóñez-Casado, B.; Quintana, L.

2016-01-01

The aim of this article is to describe and interpret qualitative and quantitative changes at rock matrix scale of lower-upper Cretaceous sandstones exposed to supercritical (SC) CO2 and brine. The effects of experimental injection of CO2-rich brine during the first injection phases were studied at rock matrix scale, in a potential deep sedimentary reservoir in northern Spain (Utrillas unit, at the base of the Cenozoic Duero Basin).

Experimental CO2-rich brine was exposed to sandstone in a reactor chamber under realistic conditions of deep saline formations (P ≈ 7.8 MPa, T ≈ 38 °C and 24 h exposure time). After the experiment, exposed and non-exposed equivalent sample sets were compared with the aim of assessing possible changes due to the effect of the CO2-rich brine exposure. Optical microscopy (OpM) and scanning electron microscopy (SEM) aided by optical image analysis (OIA) were used to compare the rock samples and get qualitative and quantitative information about mineralogy, texture and pore network distribution. Complementary chemical analyses were performed to refine the mineralogical information and to obtain whole rock geochemical data. Brine composition was also analyzed before and after the experiment.

The petrographic study of contiguous sandstone samples (more external area of sample blocks) before and after CO2-rich brine injection indicates an evolution of the pore network (porosity increase ≈ 2 %). It is probable that these measured pore changes could be due to intergranular quartz matrix detachment and partial removal from the rock sample, considering them as the early features produced by the CO2-rich brine. Nevertheless, the whole rock and brine chemical analyses after interaction with CO2-rich brine do not present important changes in the mineralogical and chemical configuration of the rock with respect to initial conditions, ruling out relevant precipitation or dissolution at these early stages to rock-block scale. These results, simulating the CO2 injection near the injection well during the first phases (24 h) indicate that, in this environment where CO2 enriches the brine, the mixture principally generates local mineralogical/textural re-adjustments on the external area of the samples studied.

The application of OpM, SEM and optical image analysis have allowed an exhaustive characterization of the sandstones studied. The procedure followed, the porosity characterization and the chemical analysis allowed a preliminary approximation of the CO2-brine-rock interactions and could be applied to similar experimental injection tests.

Stochasticity of Pores Interconnectivity in Li–O 2 Batteries and its Impact on the Variations in Electrochemical Performance

DOE PAGES

Torayev, Amangeldi; Rucci, Alexis J.; Magusin, Pieter C. M. M.; ...

2018-01-17

While large dispersions in electrochemical performance have been reported for lithium oxygen batteries in the literature, they have not been investigated in any depth. The variability in the results is often assumed to arise from differences in cell design, electrode structure, handling and cell preparation at different times. An accurate theoretical framework turns out to be needed to get a better insight into the mechanisms underneath and to interpreting experimental results. Here, we develop and use a pore network model to simulate the electrochemical performance of three-dimensionally resolved lithium-oxygen cathode mesostructures obtained from TXM nano-computed tomography images. Here, we applymore » this model to the 3D reconstructed object of a Super P carbon electrode and calculate discharge curves, using identical conditions, for four different zones in the electrode and their reversed configurations. The resulting galvanostatic discharge curves show some dispersion, (both in terms of capacity and overpotential) which we attribute to the way pores are connected with each other. Based on these results, we propose that the stochastic nature of pores interconnectivity and the microscopic arrangement of pores can lead, at least partially, to the variations in electrochemical results observed experimentally.« less

Stochasticity of Pores Interconnectivity in Li–O 2 Batteries and its Impact on the Variations in Electrochemical Performance

DOE Office of Scientific and Technical Information (OSTI.GOV)

Torayev, Amangeldi; Rucci, Alexis J.; Magusin, Pieter C. M. M.

While large dispersions in electrochemical performance have been reported for lithium oxygen batteries in the literature, they have not been investigated in any depth. The variability in the results is often assumed to arise from differences in cell design, electrode structure, handling and cell preparation at different times. An accurate theoretical framework turns out to be needed to get a better insight into the mechanisms underneath and to interpreting experimental results. Here, we develop and use a pore network model to simulate the electrochemical performance of three-dimensionally resolved lithium-oxygen cathode mesostructures obtained from TXM nano-computed tomography images. Here, we applymore » this model to the 3D reconstructed object of a Super P carbon electrode and calculate discharge curves, using identical conditions, for four different zones in the electrode and their reversed configurations. The resulting galvanostatic discharge curves show some dispersion, (both in terms of capacity and overpotential) which we attribute to the way pores are connected with each other. Based on these results, we propose that the stochastic nature of pores interconnectivity and the microscopic arrangement of pores can lead, at least partially, to the variations in electrochemical results observed experimentally.« less

Spatio-Temporal Self-Organization in Mudstones (Invited)

NASA Astrophysics Data System (ADS)

Dewers, T. A.

2010-12-01

Shales and other mudstones are the most abundant rock types in sedimentary basins, yet have received comparatively little attention. Common as hydrocarbon seals, these are increasingly being targeted as unconventional gas reservoirs, caprocks for CO2 sequestration, and storage repositories for waste. The small pore and grain size, large specific surface areas, and clay mineral structures lend themselves to rapid reaction rates, high capillary pressures, and semi-permeable membrane behavior accompanying changes in stress, pressure, temperature and chemical conditions. Under far from equilibrium conditions, mudrocks display a variety of spatio-temporal self-organized phenomena arising from nonlinear thermo-mechano-chemo-hydro coupling. Beginning with a detailed examination of nano-scale pore network structures in mudstones, we discuss the dynamics behind such self-organized phenomena as pressure solitons in unconsolidated muds, chemically-induced flow self focusing and permeability transients, localized compaction, time dependent well-bore failure, and oscillatory osmotic fluxes as they occur in clay-bearing sediments. Examples are draw from experiments, numerical simulation, and the field. These phenomena bear on the ability of these rocks to serve as containment barriers. This work is funded by the US Department of Energy, Office of Basic Energy Sciences. Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy’s National Nuclear Security Administration under contract DE-AC04-94AL85000

The impact of calcium carbonate as pore forming agent and drug entrapment method towards drug dissolution mechanism of amoxicillin trihydrate encapsulated by chitosan-methyl cellulose semi-IPN hydrogel for floating drug delivery system

NASA Astrophysics Data System (ADS)

Dewantara, Fauzi; Budianto, Emil

2018-04-01

Chitosan-methyl cellulose semi-IPN hydrogel is used as floating drug delivery system, and calcium carbonate also added as pore forming agent. The hydrogel network arranged by not only using biopolymer chitosan and methyl cellulose, but also the crosslink agent that is glutaraldehyde. Amoxicillin trihydrate entrapped into the polymer network with two different method, in situ loading and post loading. Furthermore both method has been tested for drug entrapment efficiency along with drug dissolution test, and the result for drug entrapment efficiency is in situ loading method has highest value of 100%, compared to post loading method which has value only 71%. Moreover, at the final time of drug dissolution test shows in situ loading method has value of 96% for total accumulative of drug dissolution, meanwhile post loading method has 72%. The value of drug dissolution test from both method is used for analyzing drug dissolution mechanism of amoxicillin trihydrate from hydrogel network with four mathematical drug mechanism models as parameter. The polymer network encounter destructive degradation causes by acid solution which used as dissolution medium, and the level of degradation is observed with optical microscope. However the result shows that degradation of the polymer network doesn't affect drug dissolution mechanism directly. Although the pore forming agent causes the pore inside the hydrogel network create interconnection and it was quite influential to drug dissolution mechanism. Interconnected pore is observed with Scanning Electron Microscope (SEM) and shows that the amount and area of interconnected pore inside the hydrogel network is increasing as drug dissolution goes on.

Sorption Phase of Supercritical CO2 in Silica Aerogel: Experiments and Mesoscale Computer Simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rother, Gernot; Vlcek, Lukas; Gruszkiewicz, Miroslaw

2014-01-01

Adsorption of supercritical CO2 in nanoporous silica aerogel was investigated by a combination of experiments and molecular-level computer modeling. High-pressure gravimetric and vibrating tube densimetry techniques were used to measure the mean pore fluid density and excess sorption at 35 C and 50 C and pressures of 0-200 bar. Densification of the pore fluid was observed at bulk fluid densities below 0.7 g/cm3. Far above the bulk fluid density, near-zero sorption or weak depletion effects were measured, while broad excess sorption maxima form in the vicinity of the bulk critical density region. The CO2 sorption properties are very similar formore » two aerogels with different bulk densities of 0.1 g/cm3 and 0.2 g/cm3, respectively. The spatial distribution of the confined supercritical fluid was analyzed in terms of sorption- and bulk-phase densities by means of the Adsorbed Phase Model (APM), which used data from gravimetric sorption and small-angle neutron scattering experiments. To gain more detailed insight into supercritical fluid sorption, large-scale lattice gas GCMC simulations were utilized and tuned to resemble the experimental excess sorption data. The computed three-dimensional pore fluid density distributions show that the observed maximum of the excess sorption near the critical density originates from large density fluctuations pinned to the pore walls. At this maximum, the size of these fluctuations is comparable to the prevailing pore sizes.« less

Hybrid stochastic simplifications for multiscale gene networks.

PubMed

Crudu, Alina; Debussche, Arnaud; Radulescu, Ovidiu

2009-09-07

Stochastic simulation of gene networks by Markov processes has important applications in molecular biology. The complexity of exact simulation algorithms scales with the number of discrete jumps to be performed. Approximate schemes reduce the computational time by reducing the number of simulated discrete events. Also, answering important questions about the relation between network topology and intrinsic noise generation and propagation should be based on general mathematical results. These general results are difficult to obtain for exact models. We propose a unified framework for hybrid simplifications of Markov models of multiscale stochastic gene networks dynamics. We discuss several possible hybrid simplifications, and provide algorithms to obtain them from pure jump processes. In hybrid simplifications, some components are discrete and evolve by jumps, while other components are continuous. Hybrid simplifications are obtained by partial Kramers-Moyal expansion [1-3] which is equivalent to the application of the central limit theorem to a sub-model. By averaging and variable aggregation we drastically reduce simulation time and eliminate non-critical reactions. Hybrid and averaged simplifications can be used for more effective simulation algorithms and for obtaining general design principles relating noise to topology and time scales. The simplified models reproduce with good accuracy the stochastic properties of the gene networks, including waiting times in intermittence phenomena, fluctuation amplitudes and stationary distributions. The methods are illustrated on several gene network examples. Hybrid simplifications can be used for onion-like (multi-layered) approaches to multi-scale biochemical systems, in which various descriptions are used at various scales. Sets of discrete and continuous variables are treated with different methods and are coupled together in a physically justified approach.

Numerical modeling of interface displacement in heterogeneously wetting porous media

NASA Astrophysics Data System (ADS)

Hiller, T.; Brinkmann, M.; Herminghaus, S.

2013-12-01

We use the mesoscopic particle method stochastic rotation dynamics (SRD) to simulate immiscible multi-phase flow on the pore and sub-pore scale in three dimensions. As an extension to the standard SRD method, we present an approach on implementing complex wettability on heterogeneous surfaces. We use 3D SRD to simulate immiscible two-phase flow through a model porous medium (disordered packing of spherical beads) where the substrate exhibits different spatial wetting patterns. The simulations are designed to resemble experimental measurements of capillary pressure saturation. We show that the correlation length of the wetting patterns influences the temporal evolution of the interface and thus percolation, residual saturation and work dissipated during the fluid displacement. Our numerical results are in qualitatively good agreement with the experimental data. Besides of modeling flow in porous media, our SRD implementation allows us to address various questions of interfacial dynamics, e.g. the formation of capillary bridges between spherical beads or droplets in microfluidic applications to name only a few.

An Incompressible, Depth-Averaged Lattice Boltzmann Method for Liquid Flow in Microfluidic Devices with Variable Aperture

DOE PAGES

Laleian, Artin; Valocchi, Albert J.; Werth, Charles J.

2015-11-24

Two-dimensional (2D) pore-scale models have successfully simulated microfluidic experiments of aqueous-phase flow with mixing-controlled reactions in devices with small aperture. A standard 2D model is not generally appropriate when the presence of mineral precipitate or biomass creates complex and irregular three-dimensional (3D) pore geometries. We modify the 2D lattice Boltzmann method (LBM) to incorporate viscous drag from the top and bottom microfluidic device (micromodel) surfaces, typically excluded in a 2D model. Viscous drag from these surfaces can be approximated by uniformly scaling a steady-state 2D velocity field at low Reynolds number. We demonstrate increased accuracy by approximating the viscous dragmore » with an analytically-derived body force which assumes a local parabolic velocity profile across the micromodel depth. Accuracy of the generated 2D velocity field and simulation permeability have not been evaluated in geometries with variable aperture. We obtain permeabilities within approximately 10% error and accurate streamlines from the proposed 2D method relative to results obtained from 3D simulations. Additionally, the proposed method requires a CPU run time approximately 40 times less than a standard 3D method, representing a significant computational benefit for permeability calculations.« less

Nanoporous Polymers Based on Liquid Crystals

PubMed Central

Mulder, Dirk Jan; Sijbesma, Rint; Schenning, Albert

2018-01-01

In the present review, we discuss recent advances in the field of nanoporous networks based on polymerisable liquid crystals. The field has matured in the last decade, yielding polymers having 1D, 2D, and 3D channels with pore sizes on the nanometer scale. Next to the current progress, some of the future challenges are presented, with the integration of nanoporous membranes in functional devices considered as the biggest challenge. PMID:29324669

A Three-Dimensional Pore-Scale Model for Non-Wetting Phase Mobilization with Ferrofluid

NASA Astrophysics Data System (ADS)

Wang, N.; Prodanovic, M.

2017-12-01

Ferrofluid, a stable dispersion of paramagnetic nanoparticles in water, can generate a distributed pressure difference across the phase interface in an immiscible two-phase flow under an external magnetic field. In water-wet porous media, this non-uniform pressure difference may be used to mobilize the non-wetting phase, e.g. oil, trapped in the pores. Previous numerical work by Soares et al. of two-dimensional single-pore model showed enhanced non-wetting phase recovery with water-based ferrofluid under certain magnetic field directions and decreased recovery under other directions. However, the magnetic field selectively concentrates in the high magnetic permeability ferrofluid which fills the small corners between the non-wetting phase and the solid wall. The magnetic field induced pressure is proportional to the square of local magnetic field strength and its normal component, and makes a significant impact on the non-wetting phase deformation. The two-dimensional model omitted the effect of most of these corners and is not sufficient to compute the magnetic-field-induced pressure difference or to predict the non-wetting blob deformation. Further, it is not clear that 3D effects on magnetic field in an irregular geometry can be approximated in 2D. We present a three-dimensional immiscible two-phase flow model to simulate the deformation of a non-wetting liquid blob in a single pore filled with a ferrofluid under a uniform external magnetic field. The ferrofluid is modeled as a uniform single phase because the nanoparticles are 104 times smaller than the pore. The open source CFD solver library OpenFOAM is used for the simulations based on the volume of fluid method. Simulations are performed in a converging-diverging channel model on different magnetic field direction, different initial oil saturations, and different pore shapes. Results indicate that the external magnetic field always stretches the non-wetting blob away from the solid channel wall. A magnetic field transverse to the channel direction may likely provide the best elongation along the channel direction for the non-wetting blob. The pore-throat size ratio has an impact on the deformation of the non-wetting blob.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bossa, Nathan; Chaurand, Perrine; Levard, Clément

Nanomaterials are increasingly being used to improve the properties and functions of common building materials. A new type of self-cleaning cement incorporating TiO 2 nanomaterials (TiO 2-NMs) with photocatalytic properties is now marketed. This promising cement might provide air pollution-reducing properties but its environmental impact must be validated. During cement use and aging, an altered surface layer is formed that exhibits increased porosity. The surface layer thickness alteration and porosity increase with the cement degradation rate. The hardened cement paste leaching behavior has been fully documented, but the fate of incorporated TiO 2-NMs and their state during/after potential release ismore » currently unknown. In this study, photocatalytic cement pastes with increasing initial porosity were leached at a lab-scale to produce a range of degradation rates concerning the altered layer porosity and thickness. No dissolved Ti was released during leaching, only particulate TiO 2-NM release was detected. The extent of release from this batch test simulating accelerated worst-case scenario was limited and ranged from 18.7 ± 2.1 to 33.5 ± 5.1 mg of Ti/m 2 of cement after 168 h of leaching. TiO 2-NMs released into neutral aquatic media (simulate pH of surface water) were not associated or coated by cement minerals. The TiO 2-NM release mechanism is suspected to start from freeing of TiO 2-NMs in the altered layer pore network due to partial cement paste dissolution followed by diffusion into the bulk pore solution to the surface. The extent of TiO 2-NM release was not solely related to the cement degradation rate.« less

X-ray CT analysis of pore structure in sand

NASA Astrophysics Data System (ADS)

Mukunoki, Toshifumi; Miyata, Yoshihisa; Mikami, Kazuaki; Shiota, Erika

2016-06-01

The development of microfocused X-ray computed tomography (CT) devices enables digital imaging analysis at the pore scale. The applications of these devices are diverse in soil mechanics, geotechnical and geoenvironmental engineering, petroleum engineering, and agricultural engineering. In particular, the imaging of the pore space in porous media has contributed to numerical simulations for single-phase and multiphase flows or contaminant transport through the pore structure as three-dimensional image data. These obtained results are affected by the pore diameter; therefore, it is necessary to verify the image preprocessing for the image analysis and to validate the pore diameters obtained from the CT image data. Moreover, it is meaningful to produce the physical parameters in a representative element volume (REV) and significant to define the dimension of the REV. This paper describes the underlying method of image processing and analysis and discusses the physical properties of Toyoura sand for the verification of the image analysis based on the definition of the REV. On the basis of the obtained verification results, a pore-diameter analysis can be conducted and validated by a comparison with the experimental work and image analysis. The pore diameter is deduced from Young-Laplace's law and a water retention test for the drainage process. The results from previous study and perforated-pore diameter originally proposed in this study, called the voxel-percolation method (VPM), are compared in this paper. In addition, the limitations of the REV, the definition of the pore diameter, and the effectiveness of the VPM for an assessment of the pore diameter are discussed.

Enabling Functional Neural Circuit Simulations with Distributed Computing of Neuromodulated Plasticity

PubMed Central

Potjans, Wiebke; Morrison, Abigail; Diesmann, Markus

2010-01-01

A major puzzle in the field of computational neuroscience is how to relate system-level learning in higher organisms to synaptic plasticity. Recently, plasticity rules depending not only on pre- and post-synaptic activity but also on a third, non-local neuromodulatory signal have emerged as key candidates to bridge the gap between the macroscopic and the microscopic level of learning. Crucial insights into this topic are expected to be gained from simulations of neural systems, as these allow the simultaneous study of the multiple spatial and temporal scales that are involved in the problem. In particular, synaptic plasticity can be studied during the whole learning process, i.e., on a time scale of minutes to hours and across multiple brain areas. Implementing neuromodulated plasticity in large-scale network simulations where the neuromodulatory signal is dynamically generated by the network itself is challenging, because the network structure is commonly defined purely by the connectivity graph without explicit reference to the embedding of the nodes in physical space. Furthermore, the simulation of networks with realistic connectivity entails the use of distributed computing. A neuromodulated synapse must therefore be informed in an efficient way about the neuromodulatory signal, which is typically generated by a population of neurons located on different machines than either the pre- or post-synaptic neuron. Here, we develop a general framework to solve the problem of implementing neuromodulated plasticity in a time-driven distributed simulation, without reference to a particular implementation language, neuromodulator, or neuromodulated plasticity mechanism. We implement our framework in the simulator NEST and demonstrate excellent scaling up to 1024 processors for simulations of a recurrent network incorporating neuromodulated spike-timing dependent plasticity. PMID:21151370

Localization Algorithm Based on a Spring Model (LASM) for Large Scale Wireless Sensor Networks.

PubMed

Chen, Wanming; Mei, Tao; Meng, Max Q-H; Liang, Huawei; Liu, Yumei; Li, Yangming; Li, Shuai

2008-03-15

A navigation method for a lunar rover based on large scale wireless sensornetworks is proposed. To obtain high navigation accuracy and large exploration area, highnode localization accuracy and large network scale are required. However, thecomputational and communication complexity and time consumption are greatly increasedwith the increase of the network scales. A localization algorithm based on a spring model(LASM) method is proposed to reduce the computational complexity, while maintainingthe localization accuracy in large scale sensor networks. The algorithm simulates thedynamics of physical spring system to estimate the positions of nodes. The sensor nodesare set as particles with masses and connected with neighbor nodes by virtual springs. Thevirtual springs will force the particles move to the original positions, the node positionscorrespondingly, from the randomly set positions. Therefore, a blind node position can bedetermined from the LASM algorithm by calculating the related forces with the neighbornodes. The computational and communication complexity are O(1) for each node, since thenumber of the neighbor nodes does not increase proportionally with the network scale size.Three patches are proposed to avoid local optimization, kick out bad nodes and deal withnode variation. Simulation results show that the computational and communicationcomplexity are almost constant despite of the increase of the network scale size. The time consumption has also been proven to remain almost constant since the calculation steps arealmost unrelated with the network scale size.

Social power and opinion formation in complex networks

NASA Astrophysics Data System (ADS)

Jalili, Mahdi

2013-02-01

In this paper we investigate the effects of social power on the evolution of opinions in model networks as well as in a number of real social networks. A continuous opinion formation model is considered and the analysis is performed through numerical simulation. Social power is given to a proportion of agents selected either randomly or based on their degrees. As artificial network structures, we consider scale-free networks constructed through preferential attachment and Watts-Strogatz networks. Numerical simulations show that scale-free networks with degree-based social power on the hub nodes have an optimal case where the largest number of the nodes reaches a consensus. However, given power to a random selection of nodes could not improve consensus properties. Introducing social power in Watts-Strogatz networks could not significantly change the consensus profile.

Evolving Scale-Free Networks by Poisson Process: Modeling and Degree Distribution.

PubMed

Feng, Minyu; Qu, Hong; Yi, Zhang; Xie, Xiurui; Kurths, Jurgen

2016-05-01

Since the great mathematician Leonhard Euler initiated the study of graph theory, the network has been one of the most significant research subject in multidisciplinary. In recent years, the proposition of the small-world and scale-free properties of complex networks in statistical physics made the network science intriguing again for many researchers. One of the challenges of the network science is to propose rational models for complex networks. In this paper, in order to reveal the influence of the vertex generating mechanism of complex networks, we propose three novel models based on the homogeneous Poisson, nonhomogeneous Poisson and birth death process, respectively, which can be regarded as typical scale-free networks and utilized to simulate practical networks. The degree distribution and exponent are analyzed and explained in mathematics by different approaches. In the simulation, we display the modeling process, the degree distribution of empirical data by statistical methods, and reliability of proposed networks, results show our models follow the features of typical complex networks. Finally, some future challenges for complex systems are discussed.

Macroscopic modeling for heat and water vapor transfer in dry snow by homogenization.

PubMed

Calonne, Neige; Geindreau, Christian; Flin, Frédéric

2014-11-26

Dry snow metamorphism, involved in several topics related to cryospheric sciences, is mainly linked to heat and water vapor transfers through snow including sublimation and deposition at the ice-pore interface. In this paper, the macroscopic equivalent modeling of heat and water vapor transfers through a snow layer was derived from the physics at the pore scale using the homogenization of multiple scale expansions. The microscopic phenomena under consideration are heat conduction, vapor diffusion, sublimation, and deposition. The obtained macroscopic equivalent model is described by two coupled transient diffusion equations including a source term arising from phase change at the pore scale. By dimensional analysis, it was shown that the influence of such source terms on the overall transfers can generally not be neglected, except typically under small temperature gradients. The precision and the robustness of the proposed macroscopic modeling were illustrated through 2D numerical simulations. Finally, the effective vapor diffusion tensor arising in the macroscopic modeling was computed on 3D images of snow. The self-consistent formula offers a good estimate of the effective diffusion coefficient with respect to the snow density, within an average relative error of 10%. Our results confirm recent work that the effective vapor diffusion is not enhanced in snow.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Carothers, Christopher D.; Meredith, Jeremy S.; Blanco, Marc

Performance modeling of extreme-scale applications on accurate representations of potential architectures is critical for designing next generation supercomputing systems because it is impractical to construct prototype systems at scale with new network hardware in order to explore designs and policies. However, these simulations often rely on static application traces that can be difficult to work with because of their size and lack of flexibility to extend or scale up without rerunning the original application. To address this problem, we have created a new technique for generating scalable, flexible workloads from real applications, we have implemented a prototype, called Durango, thatmore » combines a proven analytical performance modeling language, Aspen, with the massively parallel HPC network modeling capabilities of the CODES framework.Our models are compact, parameterized and representative of real applications with computation events. They are not resource intensive to create and are portable across simulator environments. We demonstrate the utility of Durango by simulating the LULESH application in the CODES simulation environment on several topologies and show that Durango is practical to use for simulation without loss of fidelity, as quantified by simulation metrics. During our validation of Durango's generated communication model of LULESH, we found that the original LULESH miniapp code had a latent bug where the MPI_Waitall operation was used incorrectly. This finding underscores the potential need for a tool such as Durango, beyond its benefits for flexible workload generation and modeling.Additionally, we demonstrate the efficacy of Durango's direct integration approach, which links Aspen into CODES as part of the running network simulation model. Here, Aspen generates the application-level computation timing events, which in turn drive the start of a network communication phase. Results show that Durango's performance scales well when executing both torus and dragonfly network models on up to 4K Blue Gene/Q nodes using 32K MPI ranks, Durango also avoids the overheads and complexities associated with extreme-scale trace files.« less

Fractal Viscous Fingering in Fracture Networks

NASA Astrophysics Data System (ADS)

Boyle, E.; Sams, W.; Ferer, M.; Smith, D. H.

2007-12-01

We have used two very different physical models and computer codes to study miscible injection of a low- viscosity fluid into a simple fracture network, where it displaces a much-more viscous "defending" fluid through "rock" that is otherwise impermeable. The one code (NETfLow) is a standard pore level model, originally intended to treat laboratory-scale experiments; it assumes negligible mixing of the two fluids. The other code (NFFLOW) was written to treat reservoir-scale engineering problems; It explicitly treats the flow through the fractures and allows for significant mixing of the fluids at the interface. Both codes treat the fractures as parallel plates, of different effective apertures. Results are presented for the composition profiles from both codes. Independent of the degree of fluid-mixing, the profiles from both models have a functional form identical to that for fractal viscous fingering (i.e., diffusion limited aggregation, DLA). The two codes that solve the equations for different models gave similar results; together they suggest that the injection of a low-viscosity fluid into large- scale fracture networks may be much more significantly affected by fractal fingering than previously illustrated.

Simulating adsorption of U(VI) under transient groundwater flow and hydrochemistry: Physical versus chemical nonequilibrium model

USGS Publications Warehouse

Greskowiak, J.; Hay, M.B.; Prommer, H.; Liu, C.; Post, V.E.A.; Ma, R.; Davis, J.A.; Zheng, C.; Zachara, J.M.

2011-01-01

Coupled intragrain diffusional mass transfer and nonlinear surface complexation processes play an important role in the transport behavior of U(VI) in contaminated aquifers. Two alternative model approaches for simulating these coupled processes were analyzed and compared: (1) the physical nonequilibrium approach that explicitly accounts for aqueous speciation and instantaneous surface complexation reactions in the intragrain regions and approximates the diffusive mass exchange between the immobile intragrain pore water and the advective pore water as multirate first-order mass transfer and (2) the chemical nonequilibrium approach that approximates the diffusion-limited intragrain surface complexation reactions by a set of multiple first-order surface complexation reaction kinetics, thereby eliminating the explicit treatment of aqueous speciation in the intragrain pore water. A model comparison has been carried out for column and field scale scenarios, representing the highly transient hydrological and geochemical conditions in the U(VI)-contaminated aquifer at the Hanford 300A site, Washington, USA. It was found that the response of U(VI) mass transfer behavior to hydrogeochemically induced changes in U(VI) adsorption strength was more pronounced in the physical than in the chemical nonequilibrium model. The magnitude of the differences in model behavior depended particularly on the degree of disequilibrium between the advective and immobile phase U(VI) concentrations. While a clear difference in U(VI) transport behavior between the two models was noticeable for the column-scale scenarios, only minor differences were found for the Hanford 300A field scale scenarios, where the model-generated disequilibrium conditions were less pronounced as a result of frequent groundwater flow reversals. Copyright 2011 by the American Geophysical Union.

The NEST Dry-Run Mode: Efficient Dynamic Analysis of Neuronal Network Simulation Code.

PubMed

Kunkel, Susanne; Schenck, Wolfram

2017-01-01

NEST is a simulator for spiking neuronal networks that commits to a general purpose approach: It allows for high flexibility in the design of network models, and its applications range from small-scale simulations on laptops to brain-scale simulations on supercomputers. Hence, developers need to test their code for various use cases and ensure that changes to code do not impair scalability. However, running a full set of benchmarks on a supercomputer takes up precious compute-time resources and can entail long queuing times. Here, we present the NEST dry-run mode, which enables comprehensive dynamic code analysis without requiring access to high-performance computing facilities. A dry-run simulation is carried out by a single process, which performs all simulation steps except communication as if it was part of a parallel environment with many processes. We show that measurements of memory usage and runtime of neuronal network simulations closely match the corresponding dry-run data. Furthermore, we demonstrate the successful application of the dry-run mode in the areas of profiling and performance modeling.

The NEST Dry-Run Mode: Efficient Dynamic Analysis of Neuronal Network Simulation Code

PubMed Central

Kunkel, Susanne; Schenck, Wolfram

2017-01-01

NEST is a simulator for spiking neuronal networks that commits to a general purpose approach: It allows for high flexibility in the design of network models, and its applications range from small-scale simulations on laptops to brain-scale simulations on supercomputers. Hence, developers need to test their code for various use cases and ensure that changes to code do not impair scalability. However, running a full set of benchmarks on a supercomputer takes up precious compute-time resources and can entail long queuing times. Here, we present the NEST dry-run mode, which enables comprehensive dynamic code analysis without requiring access to high-performance computing facilities. A dry-run simulation is carried out by a single process, which performs all simulation steps except communication as if it was part of a parallel environment with many processes. We show that measurements of memory usage and runtime of neuronal network simulations closely match the corresponding dry-run data. Furthermore, we demonstrate the successful application of the dry-run mode in the areas of profiling and performance modeling. PMID:28701946

Flow Partitioning in Fully Saturated Soil Aggregates

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, Xiaofan; Richmond, Marshall C.; Scheibe, Timothy D.

2014-03-30

Microbes play an important role in facilitating organic matter decomposition in soils, which is a major component of the global carbon cycle. Microbial dynamics are intimately coupled to environmental transport processes, which control access to labile organic matter and other nutrients that are needed for the growth and maintenance of microorganisms. Transport of soluble nutrients in the soil system is arguably most strongly impacted by preferential flow pathways in the soil. Since the physical structure of soils can be characterized as being formed from constituent micro aggregates which contain internal porosity, one pressing question is the partitioning of the flowmore » among the “inter-aggregate” and “intra-aggregate” pores and how this may impact overall solute transport within heterogeneous soil structures. The answer to this question is particularly important in evaluating assumptions to be used in developing upscaled simulations based on highly-resolved mechanistic models. We constructed a number of diverse multi-aggregate structures with different packing ratios by stacking micro-aggregates containing internal pores and varying the size and shape of inter-aggregate pore spacing between them. We then performed pore-scale flow simulations using computational fluid dynamics methods to determine the flow patterns in these aggregate-of-aggregates structures and computed the partitioning of the flow through intra- and inter-aggregate pores as a function of the spacing between the aggregates. The results of these numerical experiments demonstrate that soluble nutrients are largely transported via flows through inter-aggregate pores. Although this result is consistent with intuition, we have also been able to quantify the relative flow capacity of the two domains under various conditions. For example, in our simulations, the flow capacity through the aggregates (intra-aggregate flow) was less than 2% of the total flow when the spacing between the aggregates was larger than 18 micron. Inter-aggregate pores continued to be the dominant flow pathways even at much smaller spacing; intra-aggregate flow was less than 10% of the total flow when the inter- and intra-aggregate pore sizes were comparable. Such studies are making it possible to identify which model upscaling assumptions are realistic and what computational methods are required for detailed numerical investigation of microbial carbon cycling dynamics in soil systems.« less

Hyporheic less-mobile porosity and solute transport in porous media

NASA Astrophysics Data System (ADS)

MahmoodPoorDehkordy, F.; Briggs, M. A.; Day-Lewis, F. D.; Scruggs, C.; Singha, K.; Zarnetske, J. P.; Lane, J. W., Jr.; Bagtzoglou, A. C.

2017-12-01

Solute transport and reactive processes are strongly influenced by hydrodynamic exchange with the hyporheic zone. Contaminant transport and redox zonation in the hyporheic zone and near-stream aquifer can be impacted by the exchange between mobile and less-mobile porosity zones in heterogeneous porous media. Less-mobile porosity zones can be created by fine materials with tight pore throats (e.g. clay, organics) and in larger, well-connected pores down gradient of flow obstructions (e.g. sand behind cobbles). Whereas fluid sampling is primarily responsive to the more-mobile domain, tracking solute tracer dynamics by geoelectrical methods provides direct information about both more- and less-mobile zones. During tracer injection through porous media of varied pore connectivity, a lag between fluid and bulk electrical conductivity is observed, creating a hysteresis loop when plotted in conductivity space. Thus, the combination of simultaneous fluid and bulk electrical conductivity measurements enables a much improved quantification of less-mobile solute dynamics compared to traditional fluid-only sampling approaches. We have demonstrated the less-mobile porosity exchange in laboratory-scale column experiments verified by simulation models. The experimental approach has also been applied to streambed sediments in column and reach-scale field experiments and verified using numerical simulation. Properties of the resultant hysteresis loops can be used to estimate exchange parameters of less-mobile porosity. Our integrated approach combining field experiments, laboratory experiments, and numerical modeling provides new insights into the effect of less-mobile porosity on solute transport in the hyporheic zone.

Computational Challenges in the Analysis of Petrophysics Using Microtomography and Upscaling

NASA Astrophysics Data System (ADS)

Liu, J.; Pereira, G.; Freij-Ayoub, R.; Regenauer-Lieb, K.

2014-12-01

Microtomography provides detailed 3D internal structures of rocks in micro- to tens of nano-meter resolution and is quickly turning into a new technology for studying petrophysical properties of materials. An important step is the upscaling of these properties as micron or sub-micron resolution can only be done on the sample-scale of millimeters or even less than a millimeter. We present here a recently developed computational workflow for the analysis of microstructures including the upscaling of material properties. Computations of properties are first performed using conventional material science simulations at micro to nano-scale. The subsequent upscaling of these properties is done by a novel renormalization procedure based on percolation theory. We have tested the workflow using different rock samples, biological and food science materials. We have also applied the technique on high-resolution time-lapse synchrotron CT scans. In this contribution we focus on the computational challenges that arise from the big data problem of analyzing petrophysical properties and its subsequent upscaling. We discuss the following challenges: 1) Characterization of microtomography for extremely large data sets - our current capability. 2) Computational fluid dynamics simulations at pore-scale for permeability estimation - methods, computing cost and accuracy. 3) Solid mechanical computations at pore-scale for estimating elasto-plastic properties - computational stability, cost, and efficiency. 4) Extracting critical exponents from derivative models for scaling laws - models, finite element meshing, and accuracy. Significant progress in each of these challenges is necessary to transform microtomography from the current research problem into a robust computational big data tool for multi-scale scientific and engineering problems.

Scaling Dissolved Nutrient Removal in River Networks: A Comparative Modeling Investigation

NASA Astrophysics Data System (ADS)

Ye, Sheng; Reisinger, Alexander J.; Tank, Jennifer L.; Baker, Michelle A.; Hall, Robert O.; Rosi, Emma J.; Sivapalan, Murugesu

2017-11-01

Along the river network, water, sediment, and nutrients are transported, cycled, and altered by coupled hydrological and biogeochemical processes. Our current understanding of the rates and processes controlling the cycling and removal of dissolved inorganic nutrients in river networks is limited due to a lack of empirical measurements in large, (nonwadeable), rivers. The goal of this paper was to develop a coupled hydrological and biogeochemical process model to simulate nutrient uptake at the network scale during summer base flow conditions. The model was parameterized with literature values from headwater streams, and empirical measurements made in 15 rivers with varying hydrological, biological, and topographic characteristics, to simulate nutrient uptake at the network scale. We applied the coupled model to 15 catchments describing patterns in uptake for three different solutes to determine the role of rivers in network-scale nutrient cycling. Model simulation results, constrained by empirical data, suggested that rivers contributed proportionally more to nutrient removal than headwater streams given the fraction of their length represented in a network. In addition, variability of nutrient removal patterns among catchments was varied among solutes, and as expected, was influenced by nutrient concentration and discharge. Net ammonium uptake was not significantly correlated with any environmental descriptor. In contrast, net daily nitrate removal was linked to suspended chlorophyll a (an indicator of primary producers) and land use characteristics. Finally, suspended sediment characteristics and agricultural land use were correlated with net daily removal of soluble reactive phosphorus, likely reflecting abiotic sorption dynamics. Rivers are understudied relative to streams, and our model suggests that rivers can contribute more to network-scale nutrient removal than would be expected based upon their representative fraction of network channel length.

Fast Two-Dimensional Bubble Analysis of Biopolymer Filamentous Networks Pore Size from Confocal Microscopy Thin Data Stacks

PubMed Central

Molteni, Matteo; Magatti, Davide; Cardinali, Barbara; Rocco, Mattia; Ferri, Fabio

2013-01-01

The average pore size ξ0 of filamentous networks assembled from biological macromolecules is one of the most important physical parameters affecting their biological functions. Modern optical methods, such as confocal microscopy, can noninvasively image such networks, but extracting a quantitative estimate of ξ0 is a nontrivial task. We present here a fast and simple method based on a two-dimensional bubble approach, which works by analyzing one by one the (thresholded) images of a series of three-dimensional thin data stacks. No skeletonization or reconstruction of the full geometry of the entire network is required. The method was validated by using many isotropic in silico generated networks of different structures, morphologies, and concentrations. For each type of network, the method provides accurate estimates (a few percent) of the average and the standard deviation of the three-dimensional distribution of the pore sizes, defined as the diameters of the largest spheres that can be fit into the pore zones of the entire gel volume. When applied to the analysis of real confocal microscopy images taken on fibrin gels, the method provides an estimate of ξ0 consistent with results from elastic light scattering data. PMID:23473499

Experimental and numerical study on thermal conductivity of partially saturated unconsolidated sands

NASA Astrophysics Data System (ADS)

Lee, Youngmin; Keehm, Youngseuk; Kim, Seong-Kyun; Shin, Sang Ho

2016-04-01

A class of problems in heat flow applications requires an understanding of how water saturation affects thermal conductivity in the shallow subsurface. We conducted a series of experiments using a sand box to evaluate thermal conductivity (TC) of partially saturated unconsolidated sands under varying water saturation (Sw). We first saturated sands fully with water and varied water saturation by drainage through the bottom of the sand box. Five water-content sensors were integrated vertically into the sand box to monitor water saturation changes and a needle probe was embedded to measure thermal conductivity of partially saturated sands. The experimental result showed that thermal conductivity decreases from 2.5 W/mK for fully saturated sands to 0.7 W/mK when water saturation is 5%. We found that the decreasing trend is quite non-linear: highly sensitive at very high and low water saturations. However, the boundary effects on the top and the bottom of the sand box seemed to be responsible for this high nonlinearity. We also found that the determination of water saturation is quite important: the saturation by averaging values from all five sensors and that from the sensor at the center position, showed quite different trends in the TC-Sw domain. In parallel, we conducted a pore-scale numerical modeling, which consists of the steady-state two-phase Lattice-Boltzmann simulator and FEM thermal conduction simulator on digital pore geometry of sand aggregation. The simulation results showed a monotonous decreasing trend, and are reasonably well matched with experimental data when using average water saturations. We concluded that thermal conductivity would decrease smoothly as water saturation decreases if we can exclude boundary effects. However, in dynamic conditions, i.e. imbibition or drainage, the thermal conductivity might show hysteresis, which can be investigated with pore-scale numerical modeling with unsteady-state two-phase flow simulators in our future work.

Constructing Neuronal Network Models in Massively Parallel Environments.

PubMed

Ippen, Tammo; Eppler, Jochen M; Plesser, Hans E; Diesmann, Markus

2017-01-01

Recent advances in the development of data structures to represent spiking neuron network models enable us to exploit the complete memory of petascale computers for a single brain-scale network simulation. In this work, we investigate how well we can exploit the computing power of such supercomputers for the creation of neuronal networks. Using an established benchmark, we divide the runtime of simulation code into the phase of network construction and the phase during which the dynamical state is advanced in time. We find that on multi-core compute nodes network creation scales well with process-parallel code but exhibits a prohibitively large memory consumption. Thread-parallel network creation, in contrast, exhibits speedup only up to a small number of threads but has little overhead in terms of memory. We further observe that the algorithms creating instances of model neurons and their connections scale well for networks of ten thousand neurons, but do not show the same speedup for networks of millions of neurons. Our work uncovers that the lack of scaling of thread-parallel network creation is due to inadequate memory allocation strategies and demonstrates that thread-optimized memory allocators recover excellent scaling. An analysis of the loop order used for network construction reveals that more complex tests on the locality of operations significantly improve scaling and reduce runtime by allowing construction algorithms to step through large networks more efficiently than in existing code. The combination of these techniques increases performance by an order of magnitude and harnesses the increasingly parallel compute power of the compute nodes in high-performance clusters and supercomputers.

Constructing Neuronal Network Models in Massively Parallel Environments

PubMed Central

Ippen, Tammo; Eppler, Jochen M.; Plesser, Hans E.; Diesmann, Markus

2017-01-01

Recent advances in the development of data structures to represent spiking neuron network models enable us to exploit the complete memory of petascale computers for a single brain-scale network simulation. In this work, we investigate how well we can exploit the computing power of such supercomputers for the creation of neuronal networks. Using an established benchmark, we divide the runtime of simulation code into the phase of network construction and the phase during which the dynamical state is advanced in time. We find that on multi-core compute nodes network creation scales well with process-parallel code but exhibits a prohibitively large memory consumption. Thread-parallel network creation, in contrast, exhibits speedup only up to a small number of threads but has little overhead in terms of memory. We further observe that the algorithms creating instances of model neurons and their connections scale well for networks of ten thousand neurons, but do not show the same speedup for networks of millions of neurons. Our work uncovers that the lack of scaling of thread-parallel network creation is due to inadequate memory allocation strategies and demonstrates that thread-optimized memory allocators recover excellent scaling. An analysis of the loop order used for network construction reveals that more complex tests on the locality of operations significantly improve scaling and reduce runtime by allowing construction algorithms to step through large networks more efficiently than in existing code. The combination of these techniques increases performance by an order of magnitude and harnesses the increasingly parallel compute power of the compute nodes in high-performance clusters and supercomputers. PMID:28559808

Multiphysics Simulations of Hot-Spot Initiation in Shocked Insensitive High-Explosive

NASA Astrophysics Data System (ADS)

Najjar, Fady; Howard, W. M.; Fried, L. E.

2010-11-01

Solid plastic-bonded high-explosive materials consist of crystals with micron-sized pores embedded. Under mechanical or thermal insults, these voids increase the ease of shock initiation by generating high-temperature regions during their collapse that might lead to ignition. Understanding the mechanisms of hot-spot initiation has significant research interest due to safety, reliability and development of new insensitive munitions. Multi-dimensional high-resolution meso-scale simulations are performed using the multiphysics software, ALE3D, to understand the hot-spot initiation. The Cheetah code is coupled to ALE3D, creating multi-dimensional sparse tables for the HE properties. The reaction rates were obtained from MD Quantum computations. Our current predictions showcase several interesting features regarding hot spot dynamics including the formation of a "secondary" jet. We will discuss the results obtained with hydro-thermo-chemical processes leading to ignition growth for various pore sizes and different shock pressures.

Nanoscale Controls on CO2-water-rock Interactions in Saline Reservoirs

NASA Astrophysics Data System (ADS)

Deyoreo, J.; Depaolo, D. J.

2009-12-01

It is becoming increasingly widely recognized that geologic sequestration of CO2, when combined with economical means of capture, may be one of the most effective approaches to reducing net CO2 emissions to the atmosphere over the next century. Injection of CO2 into saline geologic formations involves forcing a buoyant, low-viscosity fluid into a more dense, higher viscosity fluid. The difference in wetting properties of the two fluids, their partial miscibility, the fact that CO2 and H2O form an acid, and the heterogeneity of geologic formations combine to make the flow and transport details fascinating but difficult to fully characterize and predict. A major question is whether the flow of CO2 into subsurface formations, the efficiency of pore space filling, and the trapping efficiency can be not only predicted but controlled over the decades of injection that might be associated with the life of a power plant. The major technological gaps to controlling and ultimately sequestering subsurface CO2 can be traced to far-from-equilibrum processes that originate at the molecular and nanoscale, but are expressed as complex emergent behavior at larger scales. Essential knowledge gaps involve the effects of nanoscale confinement on material properties, flow and chemical reactions, the effects of nanoparticles, mineral surface dynamics, and microbiota on mineral dissolution/precipitation and fluid flow, and the dynamics of fluid-fluid and fluid-mineral interfaces. To address these scientific and technical challenges, the Energy Frontier Research Center recently established, involving collaboration between LBNL, ORNL, MIT, UC Berkeley, UC Davis and LLNL, will attempt to bring new approaches to the study of nanoscale phenomena in fluid-rock systems to bear on the problem of CO2 behavior in saline formations. The stated goal is to use molecular, nanoscale, and pore-network scale approaches to control flow, dissolution, and precipitation in deep subsurface rock formations to achieve the efficient filling of pore space while maximizing solubility and mineral trapping and reducing potential leakage. Advanced knowledge of these small-scale processes is an important step toward developing a next-generation predictive capability for reactive transport of CO2-brine systems. The Center involves scientists with expertise in hydrology, geochemistry, materials science, mineralogy, chemistry, microbiology, geophysics, and reactive transport modeling and simulation. This presentation will describe the initial stages of some of the research, which in total involves the use of synchrotron light sources, neutron scattering methods, NanoSIMS, molecular dynamics simulations, thermochemistry, molecular biology, nanotechnology, laboratory scale experiments, and advanced computation applied to flow and reactive transport in heterogeneous porous media. The Center for Nanoscale Control of Geologic CO2 key personnel: Director - D. DePaolo, Co-Director - J. DeYoreo; Research Area Leads - K. Knauss (LBNL), G. Waychunas (LBNL), J. Banfield (UCB/LBNL), A Navrotsky (UC Davis), F.J. Ryerson (LLNL); G. Sposito (UCB/LBNL), T. Tokunaga (LBNL), D. Cole (ORNL), C. Steefel (LBNL), D. Rothman (MIT), S. Pride (LBNL).

Hybrid stochastic simplifications for multiscale gene networks

PubMed Central

Crudu, Alina; Debussche, Arnaud; Radulescu, Ovidiu

2009-01-01

Background Stochastic simulation of gene networks by Markov processes has important applications in molecular biology. The complexity of exact simulation algorithms scales with the number of discrete jumps to be performed. Approximate schemes reduce the computational time by reducing the number of simulated discrete events. Also, answering important questions about the relation between network topology and intrinsic noise generation and propagation should be based on general mathematical results. These general results are difficult to obtain for exact models. Results We propose a unified framework for hybrid simplifications of Markov models of multiscale stochastic gene networks dynamics. We discuss several possible hybrid simplifications, and provide algorithms to obtain them from pure jump processes. In hybrid simplifications, some components are discrete and evolve by jumps, while other components are continuous. Hybrid simplifications are obtained by partial Kramers-Moyal expansion [1-3] which is equivalent to the application of the central limit theorem to a sub-model. By averaging and variable aggregation we drastically reduce simulation time and eliminate non-critical reactions. Hybrid and averaged simplifications can be used for more effective simulation algorithms and for obtaining general design principles relating noise to topology and time scales. The simplified models reproduce with good accuracy the stochastic properties of the gene networks, including waiting times in intermittence phenomena, fluctuation amplitudes and stationary distributions. The methods are illustrated on several gene network examples. Conclusion Hybrid simplifications can be used for onion-like (multi-layered) approaches to multi-scale biochemical systems, in which various descriptions are used at various scales. Sets of discrete and continuous variables are treated with different methods and are coupled together in a physically justified approach. PMID:19735554