A sequential partly iterative approach for multicomponent reactive transport with CORE2D
Samper, J.; Xu, T.; Yang, C.
2008-11-01
CORE{sup 2D} V4 is a finite element code for modeling partly or fully saturated water flow, heat transport and multicomponent reactive solute transport under both local chemical equilibrium and kinetic conditions. It can handle coupled microbial processes and geochemical reactions such as acid-base, aqueous complexation, redox, mineral dissolution/precipitation, gas dissolution/exsolution, ion exchange, sorption via linear and nonlinear isotherms, sorption via surface complexation. Hydraulic parameters may change due to mineral precipitation/dissolution reactions. Coupled transport and chemical equations are solved by using sequential iterative approaches. A sequential partly-iterative approach (SPIA) is presented which improves the accuracy of the traditional sequential noniterative approach (SNIA) and is more efficient than the general sequential iterative approach (SIA). While SNIA leads to a substantial saving of computing time, it introduces numerical errors which are especially large for cation exchange reactions. SPIA improves the efficiency of SIA because the iteration between transport and chemical equations is only performed in nodes with a large mass transfer between solid and liquid phases. The efficiency and accuracy of SPIA are compared to those of SIA and SNIA using synthetic examples and a case study of reactive transport through the Llobregat Delta aquitard in Spain. SPIA is found to be as accurate as SIA while requiring significantly less CPU time. In addition, SPIA is much more accurate than SNIA with only a minor increase in computing time. A further enhancement of the efficiency of SPIA is achieved by improving the efficiency of the Newton-Raphson method used for solving chemical equations. Such an improvement is obtained by working with increments of log-concentrations and ignoring the terms of the Jacobian matrix containing derivatives of activity coefficients. A proof is given for the symmetry and non-singularity of the Jacobian matrix
NASA Astrophysics Data System (ADS)
Eckert, Dominik; Kürzinger, Petra; Bauer, Robert; Griebler, Christian; Cirpka, Olaf A.
2015-01-01
Biodegradation in contaminated aquifers has been shown to be most pronounced at the fringe of contaminant plumes, where mixing of contaminated water and ambient groundwater, containing dissolved electron acceptors, stimulates microbial activity. While physical mixing of contaminant and electron acceptor by transverse dispersion has been shown to be the major bottleneck for biodegradation in steady-state plumes, so far little is known on the effect of flow and transport dynamics (caused, e.g., by a seasonally fluctuating groundwater table) on biodegradation in these systems. Towards this end we performed experiments in quasi-two-dimensional flow-through microcosms on aerobic toluene degradation by Pseudomonas putida F1. Plume dynamics were simulated by vertical alteration of the toluene plume position and experimental results were analyzed by reactive-transport modeling. We found that, even after disappearance of the toluene plume for two weeks, the majority of microorganisms stayed attached to the sediment and regained their full biodegradation potential within two days after reappearance of the toluene plume. Our results underline that besides microbial growth, also maintenance and dormancy are important processes that affect biodegradation performance under transient environmental conditions and therefore deserve increased consideration in future reactive-transport modeling.
NASA Astrophysics Data System (ADS)
Wanner, Christoph; Zink, Sonja; Eggenberger, Urs; Mäder, Urs
2012-04-01
In Thun, Switzerland, a permeable reactive barrier (PRB) for Cr(VI) reduction by gray cast iron was installed in May 2008. The PRB is composed of a double array of vertical piles containing iron shavings and gravel. The aquifer in Thun is almost saturated with dissolved oxygen and the groundwater flow velocities are ca. 10-15 m/day. Two years after PRB installation Cr(VI) concentrations still permanently exceed the Swiss threshold value for contaminated sites downstream of the barrier at selected localities. Groundwater δ53/52CrSRM979 measurements were used to track Cr(VI) reduction induced by the PRB. δ53/52CrSRM979 values of two samples downstream of the PRB showed a clear fractionation towards more positive values compared to four samples from the hotspot, which is clear evidence of Cr(VI) reduction induced by the PRB. Another downstream sample did not show a shift to more positive δ53/52CrSRM979 values. Because this latter location correlates with the highest downstream Cr(VI) concentration it is proposed that a part of the Cr(VI) plume is bypassing the barrier. Using a Rayleigh fractionation model a minimum present-day overall Cr(VI) reduction efficiency of ca. 15% was estimated. A series of 2D model simulations, including the fractionation of Cr isotopes, confirm that only a PRB bypass of parts of the Cr(VI) plume can lead to the observed values. Additionally, the simulations revealed that the proposed bypass occurs due to an insufficient permeability of the individual PRB piles. It is concluded that with this type of PRB a complete and long-lasting Cr(VI) reduction is extremely difficult to achieve for Cr(VI) contaminations located in nearly oxygen and calcium carbonate saturated aquifer in a regime of high groundwater velocities. Additional remediation action would limit the environmental impact and allow to reach target concentrations.
Wanner, Christoph; Zink, Sonja; Eggenberger, Urs; Mäder, Urs
2012-04-01
In Thun, Switzerland, a permeable reactive barrier (PRB) for Cr(VI) reduction by gray cast iron was installed in May 2008. The PRB is composed of a double array of vertical piles containing iron shavings and gravel. The aquifer in Thun is almost saturated with dissolved oxygen and the groundwater flow velocities are ca. 10-15m/day. Two years after PRB installation Cr(VI) concentrations still permanently exceed the Swiss threshold value for contaminated sites downstream of the barrier at selected localities. Groundwater δ(53/52)Cr(SRM979) measurements were used to track Cr(VI) reduction induced by the PRB. δ(53/52)Cr(SRM979) values of two samples downstream of the PRB showed a clear fractionation towards more positive values compared to four samples from the hotspot, which is clear evidence of Cr(VI) reduction induced by the PRB. Another downstream sample did not show a shift to more positive δ(53/52)Cr(SRM979) values. Because this latter location correlates with the highest downstream Cr(VI) concentration it is proposed that a part of the Cr(VI) plume is bypassing the barrier. Using a Rayleigh fractionation model a minimum present-day overall Cr(VI) reduction efficiency of ca. 15% was estimated. A series of 2D model simulations, including the fractionation of Cr isotopes, confirm that only a PRB bypass of parts of the Cr(VI) plume can lead to the observed values. Additionally, the simulations revealed that the proposed bypass occurs due to an insufficient permeability of the individual PRB piles. It is concluded that with this type of PRB a complete and long-lasting Cr(VI) reduction is extremely difficult to achieve for Cr(VI) contaminations located in nearly oxygen and calcium carbonate saturated aquifer in a regime of high groundwater velocities. Additional remediation action would limit the environmental impact and allow to reach target concentrations. PMID:22343010
Ion Transport in 2-D Graphene Nanochannels
NASA Astrophysics Data System (ADS)
Xie, Quan; Foo, Elbert; Duan, Chuanhua
2015-11-01
Graphene membranes have recently attracted wide attention due to its great potential in water desalination and selective molecular sieving. Further developments of these membranes, including enhancing their mass transport rate and/or molecular selectivity, rely on the understanding of fundamental transport mechanisms through graphene membranes, which has not been studied experimentally before due to fabrication and measurement difficulties. Herein we report the fabrication of the basic constituent of graphene membranes, i.e. 2-D single graphene nanochannels (GNCs) and the study of ion transport in these channels. A modified bonding technique was developed to form GNCs with well-defined geometry and uniform channel height. Ion transport in such GNCs was studied using DC conductance measurement. Our preliminary results showed that the ion transport in GNCs is still governed by surface charge at low concentrations (10-6M to 10-4M). However, GNCs exhibits much higher ionic conductances than silica nanochannels with the same geometries in the surface-charge-governed regime. This conductance enhancement can be attributed to the pre-accumulation of charges on graphene surfaces. The work is supported by the Faculty Startup Fund (Boston University, USA).
COYOTE: A computer program for 2-D reactive flow simulations
Cloutman, L.D.
1990-04-01
We describe the numerical algorithm used in the COYOTE two- dimensional, transient, Eulerian hydrodynamics program for reactive flows. The program has a variety of options that provide capabilities for a wide range of applications, and it is designed to be robust and relatively easy to use while maintaining adequate accuracy and efficiency to solve realistic problems. It is based on the ICE method, and it includes a general species and chemical reaction network for simulating reactive flows. It also includes swirl, turbulence transport models, and a nonuniform mesh capability. We describe several applications of the program. 33 refs., 4 figs.
Transport Experiments on 2D Correlated Electron Physics in Semiconductors
Tsui, Daniel
2014-03-24
This research project was designed to investigate experimentally the transport properties of the 2D electrons in Si and GaAs, two prototype semiconductors, in several new physical regimes that were previously inaccessible to experiments. The research focused on the strongly correlated electron physics in the dilute density limit, where the electron potential energy to kinetic energy ratio rs>>1, and on the fractional quantum Hall effect related physics in nuclear demagnetization refrigerator temperature range on samples with new levels of purity and controlled random disorder.
A velocity-dependent anomalous radial transport model for (2-D, 2-V) kinetic transport codes
NASA Astrophysics Data System (ADS)
Bodi, Kowsik; Krasheninnikov, Sergei; Cohen, Ron; Rognlien, Tom
2008-11-01
Plasma turbulence constitutes a significant part of radial plasma transport in magnetically confined plasmas. This turbulent transport is modeled in the form of anomalous convection and diffusion coefficients in fluid transport codes. There is a need to model the same in continuum kinetic edge codes [such as the (2-D, 2-V) transport version of TEMPEST, NEO, and the code being developed by the Edge Simulation Laboratory] with non-Maxwellian distributions. We present an anomalous transport model with velocity-dependent convection and diffusion coefficients leading to a diagonal transport matrix similar to that used in contemporary fluid transport models (e.g., UEDGE). Also presented are results of simulations corresponding to radial transport due to long-wavelength ExB turbulence using a velocity-independent diffusion coefficient. A BGK collision model is used to enable comparison with fluid transport codes.
Energy Science and Technology Software Center (ESTSC)
2010-02-01
Neutron transport, calculation of multiplication factor and neutron fluxes in 2-D configurations: cell calculations, 2-D diffusion and transport, and burnup. Preparation of a cross section library for the code BOXER from a basic library in ENDF/B format (ETOBOX).
2D Quantum Transport Modeling in Nanoscale MOSFETs
NASA Technical Reports Server (NTRS)
Svizhenko, Alexei; Anantram, M. P.; Govindan, T. R.; Biegel, Bryan
2001-01-01
With the onset of quantum confinement in the inversion layer in nanoscale MOSFETs, behavior of the resonant level inevitably determines all device characteristics. While most classical device simulators take quantization into account in some simplified manner, the important details of electrostatics are missing. Our work addresses this shortcoming and provides: (a) a framework to quantitatively explore device physics issues such as the source-drain and gate leakage currents, DIBL, and threshold voltage shift due to quantization, and b) a means of benchmarking quantum corrections to semiclassical models (such as density- gradient and quantum-corrected MEDICI). We have developed physical approximations and computer code capable of realistically simulating 2-D nanoscale transistors, using the non-equilibrium Green's function (NEGF) method. This is the most accurate full quantum model yet applied to 2-D device simulation. Open boundary conditions, oxide tunneling and phase-breaking scattering are treated on equal footing. Electrons in the ellipsoids of the conduction band are treated within the anisotropic effective mass approximation. Quantum simulations are focused on MIT 25, 50 and 90 nm "well- tempered" MOSFETs and compared to classical and quantum corrected models. The important feature of quantum model is smaller slope of Id-Vg curve and consequently higher threshold voltage. These results are quantitatively consistent with I D Schroedinger-Poisson calculations. The effect of gate length on gate-oxide leakage and sub-threshold current has been studied. The shorter gate length device has an order of magnitude smaller current at zero gate bias than the longer gate length device without a significant trade-off in on-current. This should be a device design consideration.
Active transport and cluster formation on 2D networks.
Greulich, P; Santen, L
2010-06-01
We introduce a model for active transport on inhomogeneous networks embedded in a diffusive environment which is motivated by vesicular transport on actin filaments. In the presence of a hard-core interaction, particle clusters are observed that exhibit an algebraically decaying distribution in a large parameter regime, indicating the existence of clusters on all scales. The scale-free behavior can be understood by a mechanism promoting preferential attachment of particles to large clusters. The results are compared with a diffusion-limited aggregation model and active transport on a regular network. For both models we observe aggregation of particles to clusters which are characterized by a finite size scale if the relevant time scales and particle densities are considered. PMID:20556462
Pure-Pursuit Reactive Path Tracking for Nonholonomic Mobile Robots with a 2D Laser Scanner
NASA Astrophysics Data System (ADS)
Morales, Jesús; Martínez, Jorge L.; Martínez, María A.; Mandow, Anthony
2009-12-01
Due to its simplicity and efficiency, the pure-pursuit path tracking method has been widely employed for planned navigation of nonholonomic ground vehicles. In this paper, we investigate the application of this technique for reactive tracking of paths that are implicitly defined by perceived environmental features. Goal points are obtained through an efficient interpretation of range data from an onboard 2D laser scanner to follow persons, corridors, and walls. Moreover, this formulation allows that a robotic mission can be composed of a combination of different types of path segments. These techniques have been successfully tested in the tracked mobile robot Auriga-[InlineEquation not available: see fulltext.] in an indoor environment.
Screening and transport in 2D semiconductor systems at low temperatures
Das Sarma, S.; Hwang, E. H.
2015-01-01
Low temperature carrier transport properties in 2D semiconductor systems can be theoretically well-understood within RPA-Boltzmann theory as being limited by scattering from screened Coulomb disorder arising from random quenched charged impurities in the environment. In this work, we derive a number of analytical formula, supported by realistic numerical calculations, for the relevant density, mobility, and temperature range where 2D transport should manifest strong intrinsic (i.e., arising purely from electronic effects) metallic temperature dependence in different semiconductor materials arising entirely from the 2D screening properties, thus providing an explanation for why the strong temperature dependence of the 2D resistivity can only be observed in high-quality and low-disorder 2D samples and also why some high-quality 2D materials manifest much weaker metallicity than other materials. We also discuss effects of interaction and disorder on the 2D screening properties in this context as well as compare 2D and 3D screening functions to comment why such a strong intrinsic temperature dependence arising from screening cannot occur in 3D metallic carrier transport. Experimentally verifiable predictions are made about the quantitative magnitude of the maximum possible low-temperature metallicity in 2D systems and the scaling behavior of the temperature scale controlling the quantum to classical crossover. PMID:26572738
Human dopamine receptor D2/D3 availability predicts amygdala reactivity to unpleasant stimuli.
Kobiella, Andrea; Vollstädt-Klein, Sabine; Bühler, Mira; Graf, Caroline; Buchholz, Hans-Georg; Bernow, Nina; Yakushev, Igor Y; Landvogt, Christian; Schreckenberger, Mathias; Gründer, Gerhard; Bartenstein, Peter; Fehr, Christoph; Smolka, Michael N
2010-05-01
Dopamine (DA) modulates the response of the amygdala. However, the relation between dopaminergic neurotransmission in striatal and extrastriatal brain regions and amygdala reactivity to affective stimuli has not yet been established. To address this issue, we measured DA D2/D3 receptor (DRD2/3) availability in twenty-eight healthy men (nicotine-dependent smokers and never-smokers) using positron emission tomography with [18F]fallypride. In the same group of participants, amygdala response to unpleasant visual stimuli was determined using blood oxygen level-dependent (BOLD) functional magnetic resonance imaging. The effects of DRD2/3 availability in emotion-related brain regions and nicotine dependence on amygdala response to unpleasant stimuli were examined by multiple regression analysis. We observed enhanced prefrontal DRD2/3 availability in those individuals with higher amygdala response to unpleasant stimuli. As compared to never-smokers, smokers showed an attenuated amygdala BOLD response to unpleasant stimuli. Thus, individuals with high prefrontal DRD2/3 availability may be more responsive toward aversive and stressful information. Through this mechanism, dopaminergic neurotransmission might influence vulnerability for affective and anxiety disorders. Neuronal reactivity to unpleasant stimuli seems to be reduced by smoking. This observation could explain increased smoking rates in individuals with mental disorders. PMID:19904802
A New 2D-Transport, 1D-Diffusion Approximation of the Boltzmann Transport equation
Larsen, Edward
2013-06-17
The work performed in this project consisted of the derivation, implementation, and testing of a new, computationally advantageous approximation to the 3D Boltz- mann transport equation. The solution of the Boltzmann equation is the neutron flux in nuclear reactor cores and shields, but solving this equation is difficult and costly. The new “2D/1D” approximation takes advantage of a special geometric feature of typical 3D reactors to approximate the neutron transport physics in a specific (ax- ial) direction, but not in the other two (radial) directions. The resulting equation is much less expensive to solve computationally, and its solutions are expected to be sufficiently accurate for many practical problems. In this project we formulated the new equation, discretized it using standard methods, developed a stable itera- tion scheme for solving the equation, implemented the new numerical scheme in the MPACT code, and tested the method on several realistic problems. All the hoped- for features of this new approximation were seen. For large, difficult problems, the resulting 2D/1D solution is highly accurate, and is calculated about 100 times faster than a 3D discrete ordinates simulation.
Parallel algorithms for 2-D cylindrical transport equations of Eigenvalue problem
Wei, J.; Yang, S.
2013-07-01
In this paper, aimed at the neutron transport equations of eigenvalue problem under 2-D cylindrical geometry on unstructured grid, the discrete scheme of Sn discrete ordinate and discontinuous finite is built, and the parallel computation for the scheme is realized on MPI systems. Numerical experiments indicate that the designed parallel algorithm can reach perfect speedup, it has good practicality and scalability. (authors)
Effects of magnetic impurities on transport in 2D topological insulators
NASA Astrophysics Data System (ADS)
Dang, Xiaoqian; Burton, J. D.; Tsymbal, Evgeny
Understanding the transport properties of topological insulators could bring such materials from fundamental research to potential applications. Here we report on the theoretical investigations of the effects of magnetic impurities on transport properties of model two-dimensional (2D) topological insulators (TIs). We utilize the tight-binding form of the Bernevig-Hughes-Zhang model and investigate the transport properties by employing the Landauer-Büttiker formalism. We explore the current distribution in 2D TIs resulting from scattering by a magnetic impurity which breaks time-reversal symmetry. We find that a magnetic impurity could drive anti-resonant behavior of the conductance, as revealed from full backscattering of the electron current flowing at one of the edges of the TI. This phenomenon occurs due to spin-flip scattering when the Fermi energy matches the impurity state and the magnetic moment of the impurity is aligned along the TI edge. Additionally, we explore the effect of an external magnetic gate attached to the system and show that changing the magnetization orientation within the gate allows the control of conductance. This geometric setup could be realized experimentally providing the opportunity to tune transport properties of 2D TIs by a magnetic gate.
quantifying and Predicting Reactive Transport
Peter C. Burns, Department of Civil Engineering and Geological Sciences, University of Notre Dame
2009-12-04
This project was led by Dr. Jiamin Wan at Lawrence Berkeley National Laboratory. Peter Burns provided expertise in uranium mineralogy and in identification of uranium minerals in test materials. Dr. Wan conducted column tests regarding uranium transport at LBNL, and samples of the resulting columns were sent to Dr. Burns for analysis. Samples were analyzed for uranium mineralogy by X-ray powder diffraction and by scanning electron microscopy, and results were provided to Dr. Wan for inclusion in the modeling effort. Full details of the project can be found in Dr. Wan's final reports for the associated effort at LBNL.
2D/1D approximations to the 3D neutron transport equation. I: Theory
Kelley, B. W.; Larsen, E. W.
2013-07-01
A new class of '2D/1D' approximations is proposed for the 3D linear Boltzmann equation. These approximate equations preserve the exact transport physics in the radial directions x and y and diffusion physics in the axial direction z. Thus, the 2D/1D equations are more accurate approximations of the 3D Boltzmann equation than the conventional 3D diffusion equation. The 2D/1D equations can be systematically discretized, to yield accurate simulation methods for 3D reactor core problems. The resulting solutions will be more accurate than 3D diffusion solutions, and less expensive to generate than standard 3D transport solutions. In this paper, we (i) show that the simplest 2D/1D equation has certain desirable properties, (ii) systematically discretize this equation, and (iii) derive a stable iteration scheme for solving the discrete system of equations. In a companion paper [1], we give numerical results that confirm the theoretical predictions of accuracy and iterative stability. (authors)
Impact of high speed civil transports on stratospheric ozone: A 2-D model investigation
Kinnison, D.E.; Connell, P.S.
1996-12-01
This study investigates the effect on stratospheric ozone from a fleet of proposed High Speed Civil Transports (HSCTs). The new LLNL 2-D operator-split chemical-radiative-transport model of the troposphere and stratosphere is used for this HSCT investigation. This model is integrated in a diurnal manner, using an implicit numerical solver. Therefore, rate coefficients are not modified by any sort of diurnal average factor. This model also does not make any assumptions on lumping of chemical species into families. Comparisons to previous model-derived HSCT assessment of ozone change are made, both to the previous LLNL 2-D model and to other models from the international assessment modeling community. The sensitivity to the NO{sub x} emission index and sulfate surface area density is also explored.
2D/1D approximations to the 3D neutron transport equation. II: Numerical comparisons
Kelley, B. W.; Collins, B.; Larsen, E. W.
2013-07-01
In a companion paper [1], (i) several new '2D/1D equations' are introduced as accurate approximations to the 3D Boltzmann transport equation, (ii) the simplest of these approximate equations is systematically discretized, and (iii) a theoretically stable iteration scheme is developed to solve the discrete equations. In this paper, numerical results are presented that confirm the theoretical predictions made in [1]. (authors)
Assessment of the 2D MOC solver in MPACT: Michigan parallel characteristics transport code
Collins, B.; Kochunas, B.; Downar, T.
2013-07-01
MPACT (Michigan Parallel Characteristics Transport Code) is a new reactor analysis tool being developed by researchers at the University of Michigan as an advanced pin-resolved transport capability within VERA (Virtual Environment for Reactor Analysis). VERA is the end-user reactor simulation tool being developed by the Consortium for the Advanced Simulation of Light Water Reactors (CASL). The MPACT development project is itself unique for the way it is changing how students perform research to achieve the instructional and research goals of an academic institution, while providing immediate value to the industry. One of the major computational pieces in MPACT is the 2D MOC solver. It is critical that the 2D MOC solver provide an efficient, accurate, and robust solution over a broad range of reactor operating conditions. The C5G7 benchmark is first used to test the accuracy of the method with a fixed set of cross-sections. The VERA Core Physics Progression Problems are then used to compare the accuracy of both the 2D transport solver and also the cross-section treatments. (authors)
Multicomponent Transport in Polyatomic Reactive Gas Mixtures
NASA Astrophysics Data System (ADS)
Giovangigli, Vincent
2011-05-01
We investigate multicomponent reactive flow models derived from the kinetic theory of gases. We discuss in particular the conservation equations, the transport fluxes and the transport coefficients in weak and strong magnetic fields. The mathematical properties of the resulting hyperbolic-parabolic systems of partial differential equations modeling multicomponent flows are deduced from the underlying kinetic framework. The structure and solution of the transport linear systems associated with the evaluation of transport coefficients are also addressed. In particular, the convergence of iterative techniques is deduced from the properties of the linearized Boltzmann collision operator. The impact of multicomponent transport is also discussed, notably the importance of Soret effects in various flows and the impact of volume viscosity.
Multicomponent Transport in Polyatomic Reactive Gas Mixtures
Giovangigli, Vincent
2011-05-20
We investigate multicomponent reactive flow models derived from the kinetic theory of gases. We discuss in particular the conservation equations, the transport fluxes and the transport coefficients in weak and strong magnetic fields. The mathematical properties of the resulting hyperbolic-parabolic systems of partial differential equations modeling multicomponent flows are deduced from the underlying kinetic framework. The structure and solution of the transport linear systems associated with the evaluation of transport coefficients are also addressed. In particular, the convergence of iterative techniques is deduced from the properties of the linearized Boltzmann collision operator. The impact of multicomponent transport is also discussed, notably the importance of Soret effects in various flows and the impact of volume viscosity.
Wall surface temperature calculation in the SolEdge2D-EIRENE transport code
NASA Astrophysics Data System (ADS)
Denis, J.; Pégourié, B.; Bucalossi, J.; Bufferand, H.; Ciraolo, G.; Gardarein, J.-L.; Gaspar, J.; Grisolia, C.; Hodille, E.; Missirlian, M.; Serre, E.; Tamain, P.
2016-02-01
A thermal wall model is developed for the SolEdge2D-EIRENE edge transport code for calculating the surface temperature of the actively-cooled vessel components in interaction with the plasma. This is a first step towards a self-consistent evaluation of the recycling of particles, which depends on the wall surface temperature. The proposed thermal model is built to match both steady-state temperature and time constant of actively-cooled plasma facing components. A benchmark between this model and the Finite Element Modelling code CAST3M is performed in the case of an ITER-like monoblock. An example of application is presented for a SolEdge2D-EIRENE simulation of a medium-power discharge in the WEST tokamak, showing the steady-state wall temperature distribution and the temperature cycling due to an imposed Edge Localised Mode-like event.
Geophysical Characterization and Reactive Transport Modeling to Quantify Plume Behavior
NASA Astrophysics Data System (ADS)
Hubbard, S. S.; Wainwright, H.; Bea, S. A.; Spycher, N.; Li, L.; Sassen, D.; Chen, J.
2012-12-01
Predictions of subsurface contaminant plume mobility and remediation often fail due to the inability to tractably characterize heterogeneous flow-and-transport properties and monitor critical geochemical transitions over plume-relevant scales. This study presents two recently developed strategies to quantify and predict states and processes across scales that govern plume behavior. Development of both strategies takes advantage of multi-scale and disparate datasets and has involved the use of reactive transport models, geophysical methods, and stochastic integration approaches. The first approach, called reactive facies, exploits coupled physiochemical heterogeneity to characterize subsurface flow and transport properties that impact plume sorption and thus mobility. We develop and test the reactive facies concept within uranium contaminated Atlantic Coastal Plain sediments that underlie the U.S. Department of Energy Savannah River Site, F-Area, South Carolina. Through analysis of field data (core samples, geophysical well logs, and cross-hole ground penetrating radar and seismic datasets) coupled with laboratory sorption studies, we have identified two reactive facies that have unique distributions of mineralogy, texture, porosity, hydraulic conductivity and geophysical attributes. We develop and use facies-based relationships with geophysical data in a Bayesian framework to spatially distribute reactive facies and their associated transport properties and uncertainties along local and plume-scale geophysical transects. To illustrate the value of reactive facies, we used the geophysically-obtained reactive facies properties to parameterize reactive transport models and simulate the migration of an acidic-U(VI) plume through the 2D domains. Modeling results suggest that each identified reactive facies exerts control on plume evolution, highlighting the usefulness of the reactive facies concept and approach for spatially distributing properties that control flow and
Dual Diagonalization of Reactive Transport Equations
NASA Astrophysics Data System (ADS)
Yeh, G.; Tsai, C.
2013-12-01
One solves a system of species transport equations in the primitive approach to reactive transport modeling. This approach is not able to decouple equilibrium reaction rates from species concentrations. This problem has been overcome with the approach to diagonalizing the reaction matrix since mid 1990's, which yields the same number of transport equations for reaction-extents. In the diagonalization approach, first, a subset of reaction- extent transport equations is solved for concentrations of components and kinetic-variables. Then, the component, kinetic-variable, and mass action equations are solved for all species concentrations. Finally, the equilibrium reaction rates are posterior computed. The difficulty in this approach is that the solution of species concentrations in the second step is a stiff problem when the concentrations of master species are small compared to those of equilibrium species. To overcome the problem of stiffness, we propose a dual diagonalization approach. Here, a second diagonalization is performed on the decomposed unit matrix to yield species concentrations, each as a linear function of reaction extents. In this dual diagonalization approach, four steps are needed to complete the modeling. First, component and kinetic-variable transport equations are solved for the concentrations of components (a subset of reaction-extents) and kinetic-variables (another subset of reaction-extents). Second, the set of mass action equations written in terms of reaction extents are solved for equilibrium-variables (yet another subset of reaction-extents). Third, species concentrations are posterior obtained by solving the set of linear equations defining reaction-extents. Fourth, equilibrium rates are posterior calculated with transport equations for equilibrium-variables. Several example problems will be used to demonstrate the efficiency of this approach. Keywords: Reactive Transport, Reaction-Extent, Component, Kinetic-Variable, Equilibrium
Transport studies in 2D transition metal dichalcogenides and black phosphorus.
Du, Yuchen; Neal, Adam T; Zhou, Hong; Ye, Peide D
2016-07-01
Two-dimensional (2D) materials are a new family of materials with interesting physical properties, ranging from insulating hexagonal boron nitride, semiconducting or semi-metallic transition metal dichalcogenides, to gapless metallic graphene. In this review, we provide a brief discussion of transport studies in transition metal dichalcogenides, including both semiconducting and semi-metallic phases, as well as a discussion of the newly emerged narrow bandgap layered material, black phosphorus, in terms of its electrical and quantum transport properties at room and cryogenic temperatures. Ultra-thin layered channel materials with atomic layer thickness in the cross-plane direction, together with relatively high carrier mobility with appropriate passivation techniques, provide the promise for new scientific discoveries and broad device applications. PMID:27187790
Transport studies in 2D transition metal dichalcogenides and black phosphorus
NASA Astrophysics Data System (ADS)
Du, Yuchen; Neal, Adam T.; Zhou, Hong; Ye, Peide D.
2016-07-01
Two-dimensional (2D) materials are a new family of materials with interesting physical properties, ranging from insulating hexagonal boron nitride, semiconducting or semi-metallic transition metal dichalcogenides, to gapless metallic graphene. In this review, we provide a brief discussion of transport studies in transition metal dichalcogenides, including both semiconducting and semi-metallic phases, as well as a discussion of the newly emerged narrow bandgap layered material, black phosphorus, in terms of its electrical and quantum transport properties at room and cryogenic temperatures. Ultra-thin layered channel materials with atomic layer thickness in the cross-plane direction, together with relatively high carrier mobility with appropriate passivation techniques, provide the promise for new scientific discoveries and broad device applications.
Momentum Transport: 2D and 3D Cloud Resolving Model Simulations
NASA Technical Reports Server (NTRS)
Tao, Wei-Kuo
2001-01-01
The major objective of this study is to investigate the momentum budgets associated with several convective systems that developed during the TOGA COARE IOP (west Pacific warm pool region) and GATE (east Atlantic region). The tool for this study is the improved Goddard Cumulas Ensemble (GCE) model which includes a 3-class ice-phase microphysical scheme, explicit cloud radiative interactive processes and air-sea interactive surface processes. The model domain contains 256 x 256 grid points (with 2 km resolution) in the horizontal and 38 grid points (to a depth of 22 km) in the vertical. The 2D domain has 1024 grid points. The simulations were performed over a 7-day time period (December 19-26, 1992, for TOGA COARE and September 1-7, 1994 for GATE). Cyclic literal boundary conditions are required for this type of long-term integration. Two well organized squall systems (TOGA, COARE February 22, 1993, and GATE September 12, 1994) were also simulated using the 3D GCE model. Only 9 h simulations were required to cover the life time of the squall systems. the lateral boundary conditions were open for these two squall systems simulations. the following will be examined: (1) the momentum budgets in the convective and stratiform regions, (2) the relationship between momentum transport and cloud organization (i.e., well organized squall lines versus less organized convective), (3) the differences and similarities in momentum transport between 2D and 3D simulated convective systems, and (4) the differences and similarities in momentum budgets between cloud systems simulated with open and cyclic lateral boundary conditions. Preliminary results indicate that there are only small differences between 2D and 3D simulated momentum budgets. Major differences occur, however, between momentum budgets associated with squall systems simulated using different lateral boundary conditions.
Influence of calcite on uranium(VI) reactive transport in the groundwater–river mixing zone
Ma, Rui; Liu, Chongxuan; Greskowiak, Janek; Prommer, Henning; Zachara, John M.; Zheng, Chunmiao
2014-01-23
Calcite is an important mineral that can affect uranyl reactive transport in subsurface sediments. This study investigated the distribution of calcite and its influence on uranyl adsorption and reactive transport in the groundwater-river mixing zone at US Hanford 300A, Washington State. Simulations using a 2D reactive transport model under field-relevant hydrogeochemical conditions revealed a complex distribution of calcite concentration as a result of dynamic groundwater-river interactions. The calcite concentration distribution in turn affected the spatial and temporal changes in aqueous carbonate, calcium, and pH, which subsequently influenced U(VI) mobility and discharge rates into the river. The results implied that calcite distribution and its concentration dynamics is an important consideration for field characterization, monitoring, and reactive transport prediction.
Benchmarking reactive transport models at a hillslope scale
NASA Astrophysics Data System (ADS)
Kalbacher, T.; He, W.; Nixdorf, E.; Jang, E.; Fleckenstein, J. H.; Kolditz, O.
2015-12-01
The hillslope scale is an important transition between the field scale and the catchment scale. The water flow in the unsaturated zone of a hillslope can be highly dynamic, which can lead to dynamic changes of groundwater flow or stream outflow. Additionally, interactions among host rock formation, soil properties and recharge water from precipitation or anthropogenic activities (mining, agriculture etc.) can influence the water quality of groundwater and stream in the long term. To simulate reactive transport processes at such a scale is a challenging task. On the one hand, simulation of water flow in a coupled soil-aquifer system often involves solving of highly non-linear PDEs such as Richards equation; on the other hand, one has to consider complicated biogeochemical reactions (e.g. water-rock interactions, biological degradation, redox reactions). Both aspects are computationally expensive and have high requirements on the numerical precision and stabilities of the employed code. The primary goals of this study are as follows: i) Identify the bottlenecks and quantitatively analyse their influence on simulation of biogeochemical reactions at a hillslope scale; ii) find or suggest practical strategies to deal with these bottlenecks, thus to provide detailed hints for future improvements of reactive transport simulators. To achieve these goals, the parallelized reactive transport simulator OGS#IPhreeqc has been applied to simulate two benchmark examples. The first example is about uranium leaching based on Šimůnek et al. (2012), which considers the leaching of uranium from a mill tailing and accompanied mineral dissolution/precipitation. The geochemical system is then extended to include redox reactions in the second example. Based on these examples, the numerical stability and parallel performance of the tool is analysed. ReferenceŠimůnek, J., Jacques, D., Šejna, M., van Genuchten, M. T.: The HP2 program for HYDRUS (2D/3D), A coupled code for simulating two
Modeling multispecies reactive transport in ground water
Clement, T.P.; Sun, Y.; Hooker, B.S.; Petersen, J.N.
1998-12-31
In this paper, the details of RT3D, a general purpose, multispecies, reactive transport code, are presented. The code uses MODFLOW to simulate flow and several MT3D sub-programs to simulate advection and dispersion. A set of reaction modules were developed and incorporated into RT3D to simulate various types of multispecies reactive transport. This new computer model can be used for analyzing different types of subsurface contaminant reactions, microbial metabolisms, and microbial transport kinetics. Details of the model and numerical solution procedure are presented. The numerical formulation of the code is general enough to allow description of any type of reaction with any number of mobile/immobile species. Several example problems are presented to test the performance of the code, and to illustrate its features. The presented numerical model is shown to be a useful tool for analyzing different types of subsurface bioremediation systems. Prediction based on this model can be used for screening remediation alternatives including natural attenuation and/or for forecasting contaminant exposure levels and environmental risks at sensitive, downgradient receptors.
Incorporating a Turbulence Transport Model into 2-D Hybrid Hall Thruster Simulations
NASA Astrophysics Data System (ADS)
Cha, Eunsun; Cappelli, Mark A.; Fernandez, Eduardo
2014-10-01
2-D hybrid simulations of Hall plasma thrusters that do not resolve cross-field transport-generating fluctuations require a model to capture how electrons migrate across the magnetic field. We describe the results of integrating a turbulent electron transport model into simulations of plasma behavior in a plane spanned by the E and B field vectors. The simulations treat the electrons as a fluid and the heavy species (ions/neutrals) as discrete particles. The transport model assumes that the turbulent eddy cascade in the electron fluid to smaller scales is the primary means of electron energy dissipation. Using this model, we compare simulations to experimental measurements made on a laboratory Hall discharge over a range of discharge voltage. Both the current-voltage trends as well as the plasma properties such as plasma temperature, electron density, and ion velocities seem agree favorably with experiments, where a simple Bohm transport model tends to perform poorly in capturing much of the discharge behavior.
2D fluid simulations of discharges at atmospheric pressure in reactive gas mixtures
NASA Astrophysics Data System (ADS)
Bourdon, Anne
2015-09-01
Since a few years, low-temperature atmospheric pressure discharges have received a considerable interest as they efficiently produce many reactive chemical species at a low energy cost. This potential is of great interest for a wide range of applications as plasma assisted combustion or biomedical applications. Then, in current simulations of atmospheric pressure discharges, there is the need to take into account detailed kinetic schemes. It is interesting to note that in some conditions, the kinetics of the discharge may play a role on the discharge dynamics itself. To illustrate this, we consider the case of the propagation of He-N2 discharges in long capillary tubes, studied for the development of medical devices for endoscopic applications. Simulation results put forward that the discharge dynamics and structure depend on the amount of N2 in the He-N2 mixture. In particular, as the amount of N2 admixture increases, the discharge propagation velocity in the tube increases, reaches a maximum for about 0 . 1 % of N2 and then decreases, in agreement with experiments. For applications as plasma assisted combustion with nanosecond repetitively pulsed discharges, there is the need to handle the very different timescales of the nanosecond discharge with the much longer (micro to millisecond) timescales of combustion processes. This is challenging from a computational point of view. It is also important to better understand the coupling of the plasma induced chemistry and the gas heating. To illustrate this, we present the simulation of the flame ignition in lean mixtures by a nanosecond pulsed discharge between two point electrodes. In particular, among the different discharge regimes of nanosecond repetitively pulsed discharges, a ``spark'' regime has been put forward in the experiments, with an ultra-fast local heating of the gas. For other discharge regimes, the gas heating is much weaker. We have simulated the nanosecond spark regime and have observed shock waves
Hall-Effect Thruster Simulations with 2-D Electron Transport and Hydrodynamic Ions
NASA Technical Reports Server (NTRS)
Mikellides, Ioannis G.; Katz, Ira; Hofer, Richard H.; Goebel, Dan M.
2009-01-01
A computational approach that has been used extensively in the last two decades for Hall thruster simulations is to solve a diffusion equation and energy conservation law for the electrons in a direction that is perpendicular to the magnetic field, and use discrete-particle methods for the heavy species. This "hybrid" approach has allowed for the capture of bulk plasma phenomena inside these thrusters within reasonable computational times. Regions of the thruster with complex magnetic field arrangements (such as those near eroded walls and magnets) and/or reduced Hall parameter (such as those near the anode and the cathode plume) challenge the validity of the quasi-one-dimensional assumption for the electrons. This paper reports on the development of a computer code that solves numerically the 2-D axisymmetric vector form of Ohm's law, with no assumptions regarding the rate of electron transport in the parallel and perpendicular directions. The numerical challenges related to the large disparity of the transport coefficients in the two directions are met by solving the equations in a computational mesh that is aligned with the magnetic field. The fully-2D approach allows for a large physical domain that extends more than five times the thruster channel length in the axial direction, and encompasses the cathode boundary. Ions are treated as an isothermal, cold (relative to the electrons) fluid, accounting for charge-exchange and multiple-ionization collisions in the momentum equations. A first series of simulations of two Hall thrusters, namely the BPT-4000 and a 6-kW laboratory thruster, quantifies the significance of ion diffusion in the anode region and the importance of the extended physical domain on studies related to the impact of the transport coefficients on the electron flow field.
Simulation and analysis of solute transport in 2D fracture/pipe networks: The SOLFRAC program
NASA Astrophysics Data System (ADS)
Bodin, Jacques; Porel, Gilles; Delay, Fred; Ubertosi, Fabrice; Bernard, Stéphane; de Dreuzy, Jean-Raynald
2007-01-01
The Time Domain Random Walk (TDRW) method has been recently developed by Delay and Bodin [Delay, F. and Bodin, J., 2001. Time domain random walk method to simulate transport by advection-dispersion and matrix diffusion in fracture networks. Geophys. Res. Lett., 28(21): 4051-4054.] and Bodin et al. [Bodin, J., Porel, G. and Delay, F., 2003c. Simulation of solute transport in discrete fracture networks using the time domain random walk method. Earth Planet. Sci. Lett., 6566: 1-8.] for simulating solute transport in discrete fracture networks. It is assumed that the fracture network can reasonably be represented by a network of interconnected one-dimensional pipes (i.e. flow channels). Processes accounted for are: (1) advection and hydrodynamic dispersion in the channels, (2) matrix diffusion, (3) diffusion into stagnant zones within the fracture planes, (4) sorption reactions onto the fracture walls and in the matrix, (5) linear decay, and (6) mass sharing at fracture intersections. The TDRW method is handy and very efficient in terms of computation costs since it allows for the one-step calculation of the particle residence time in each bond of the network. This method has been programmed in C++, and efforts have been made to develop an efficient and user-friendly software, called SOLFRAC. This program is freely downloadable at the URL http://labo.univ-poitiers.fr/hydrasa/intranet/telechargement.htm. It calculates solute transport into 2D pipe networks, while considering different types of injections and different concepts of local dispersion within each flow channel. Post-simulation analyses are also available, such as the mean velocity or the macroscopic dispersion at the scale of the entire network. The program may be used to evaluate how a given transport mechanism influences the macroscopic transport behaviour of fracture networks. It may also be used, as is the case, e.g., with analytical solutions, to interpret laboratory or field tracer test experiments
Reactive solute transport in acidic streams
Broshears, R.E.
1996-01-01
Spatial and temporal profiles of Ph and concentrations of toxic metals in streams affected by acid mine drainage are the result of the interplay of physical and biogeochemical processes. This paper describes a reactive solute transport model that provides a physically and thermodynamically quantitative interpretation of these profiles. The model combines a transport module that includes advection-dispersion and transient storage with a geochemical speciation module based on MINTEQA2. Input to the model includes stream hydrologic properties derived from tracer-dilution experiments, headwater and lateral inflow concentrations analyzed in field samples, and a thermodynamic database. Simulations reproduced the general features of steady-state patterns of observed pH and concentrations of aluminum and sulfate in St. Kevin Gulch, an acid mine drainage stream near Leadville, Colorado. These patterns were altered temporarily by injection of sodium carbonate into the stream. A transient simulation reproduced the observed effects of the base injection.
2D simulation of transport and degradation in the River Rhine.
Teichmann, L; Reuschenbach, P; Müller, B; Horn, H
2002-01-01
A simple 2D model has been developed for the simulation of mass transport and degradation of substances in the river Rhine. The model describes mass transport in the flow direction with a convective and a dispersive term. Transversal transport is described by segmenting the river and formulating a transversal exchange coefficient between the segments. Degradation can be formulated with any kinetics from first order to complex enzyme kinetics. The model was verified with monitoring data from the river Rhine. The hydrodynamic parameters such as dispersion coefficients and exchange coefficients were fitted to the conductivity, which was assumed to be non-degradable. The degradation term was fitted to ammonia values. The model was used to simulate measured concentrations of a readily (Aniline) and a poorly biodegradable substance (1,4-Dioxan) 10 m from the left river bank. It was the objective of this research program to develop a model which allows a realistic estimation of the locally and regionally predicted environmental concentration of chemical substances in the EU risk assessment scheme. PMID:12380980
Coupling 2-D cylindrical and 3-D x-y-z transport computations
Abu-Shumays, I.K.; Yehnert, C.E.; Pitcairn, T.N.
1998-06-30
This paper describes a new two-dimensional (2-D) cylindrical geometry to three-dimensional (3-D) rectangular x-y-z splice option for multi-dimensional discrete ordinates solutions to the neutron (photon) transport equation. Of particular interest are the simple transformations developed and applied in order to carry out the required spatial and angular interpolations. The spatial interpolations are linear and equivalent to those applied elsewhere. The angular interpolations are based on a high order spherical harmonics representation of the angular flux. Advantages of the current angular interpolations over previous work are discussed. An application to an intricate streaming problem is provided to demonstrate the advantages of the new method for efficient and accurate prediction of particle behavior in complex geometries.
Reactive transport modeling of Li isotope fractionation
NASA Astrophysics Data System (ADS)
Wanner, C.; Sonnenthal, E. L.
2013-12-01
The fractionation of Li isotopes has been used as a proxy for interaction processes between silicate rocks and any kind of fluids. In particular, Li isotope measurements are powerful because Li is almost exclusively found in silicate minerals. Moreover, the two stable Li isotopes, 6Li and 7Li, differ by 17% in mass introducing a large mass dependent isotope fractionation even at high temperature. Typical applications include Li isotope measurements along soil profiles and of river waters to track silicate weathering patterns and Li isotope measurements of geothermal wells and springs to assess water-rock interaction processes in geothermal systems. For this contribution we present a novel reactive transport modeling approach for the simulation of Li isotope fractionation using the code TOUGHREACT [1]. It is based on a 6Li-7Li solid solution approach similar to the one recently described for simulating Cr isotope fractionation [2]. Model applications include the simulation of granite weathering along a 1D flow path as well as the simulation of a column experiment related to an enhanced geothermal system. Results show that measured δ7Li values are mainly controlled by (i) the degree of interaction between Li bearing primary silicate mineral phases (e.g., micas, feldspars) and the corresponding fluid, (ii) the Li isotope fractionation factor during precipitation of secondary mineral phases (e.g., clays), (iii) the Li concentration in primary and secondary Li bearing mineral phases and (iv) the proportion of dissolved Li that adsorbs to negatively charged surfaces (e.g., clays, Fe/Al-hydroxides). To date, most of these parameters are not very well constrained. Reactive transport modeling thus currently has to rely on many assumptions. Nevertheless, such models are powerful because they are the only viable option if individual contributions of all potential processes on the resulting (i.e., measured) Li isotopic ratio have to be quantitatively assessed. Accordingly, we
Spin-Orbit Interaction and Related Transport Phenomena in 2d Electron and Hole Systems
NASA Astrophysics Data System (ADS)
Khaetskii, A.
Spin-orbit interaction is responsible for many physical phenomena which are under intensive study currently. Here we discuss several of them. The first phenomenon is the edge spin accumulation, which appears due to spin-orbit interaction in 2D mesoscopic structures in the presence of a charge current. We consider the case of a strong spin-orbit-related splitting of the electron spectrum, i.e. a spin precession length is small compared to the mean free path l. The structure can be either in a ballistic regime (when the mean free path is the largest scale in the problem) or quasi-ballistic regime (when l is much smaller than the sample size). We show how physics of edge spin accumulation in different situations should be understood from the point of view of unitarity of boundary scattering. Using transparent method of scattering states, we are able to explain some previous puzzling theoretical results. We clarify the important role of the form of the spin-orbit Hamiltonian, the role of the boundary conditions, etc., and reveal the wrong results obtained in the field by other researchers. The relation between the edge spin density and the bulk spin current in different regimes is discussed. The detailed comparison with the existing theoretical works is presented. Besides, we consider several new transport phenomena which appear in the presence of spin-orbit interaction, for example, magnetotransport phenomena in an external classical magnetic field. In particular, new mechanism of negative magneto-resistance appears which is due to destruction of spin fluxes by the magnetic field, and which can be really pronounced in 2D systems with strong scatterers.
A Uranium Bioremediation Reactive Transport Benchmark
Yabusaki, Steven B.; Sengor, Sevinc; Fang, Yilin
2015-06-01
A reactive transport benchmark problem set has been developed based on in situ uranium bio-immobilization experiments that have been performed at a former uranium mill tailings site in Rifle, Colorado, USA. Acetate-amended groundwater stimulates indigenous microorganisms to catalyze the reduction of U(VI) to a sparingly soluble U(IV) mineral. The interplay between the flow, acetate loading periods and rates, microbially-mediated and geochemical reactions leads to dynamic behavior in metal- and sulfate-reducing bacteria, pH, alkalinity, and reactive mineral surfaces. The benchmark is based on an 8.5 m long one-dimensional model domain with constant saturated flow and uniform porosity. The 159-day simulation introduces acetate and bromide through the upgradient boundary in 14-day and 85-day pulses separated by a 10 day interruption. Acetate loading is tripled during the second pulse, which is followed by a 50 day recovery period. Terminal electron accepting processes for goethite, phyllosilicate Fe(III), U(VI), and sulfate are modeled using Monod-type rate laws. Major ion geochemistry modeled includes mineral reactions, as well as aqueous and surface complexation reactions for UO2++, Fe++, and H+. In addition to the dynamics imparted by the transport of the acetate pulses, U(VI) behavior involves the interplay between bioreduction, which is dependent on acetate availability, and speciation-controlled surface complexation, which is dependent on pH, alkalinity and available surface complexation sites. The general difficulty of this benchmark is the large number of reactions (74), multiple rate law formulations, a multisite uranium surface complexation model, and the strong interdependency and sensitivity of the reaction processes. Results are presented for three simulators: HYDROGEOCHEM, PHT3D, and PHREEQC.
NASA Technical Reports Server (NTRS)
Fleming, Eric L.; Jackman, Charles H.; Considine, David B.; Stolarski, Richard S.
1999-01-01
In this study, we examine the sensitivity of long lived tracers to changes in the base transport components in our 2-D model. Changes to the strength of the residual circulation in the upper troposphere and stratosphere and changes to the lower stratospheric K(sub zz) had similar effects in that increasing the transport rates decreased the overall stratospheric mean age, and increased the rate of removal of material from the stratosphere. Increasing the stratospheric K(sub yy) increased the mean age due to the greater recycling of air parcels through the middle atmosphere, via the residual circulation, before returning to the troposphere. However, increasing K(sub yy) along with self-consistent increases in the corresponding planetary wave drive, which leads to a stronger residual circulation, more than compensates for the K(sub yy)-effect, and produces significantly younger ages throughout the stratosphere. Simulations with very small tropical stratospheric K(sub yy) decreased the globally averaged age of air by as much as 25% in the middle and upper stratosphere, and resulted in substantially weaker vertical age gradients above 20 km in the extratropics. We found only very small stratospheric tracer sensitivity to the magnitude of the horizontal mixing across the tropopause, and to the strength of the mesospheric gravity wave drag and diffusion used in the model. We also investigated the transport influence on chemically active tracers and found a strong age-tracer correlation, both in concentration and calculated lifetimes. The base model transport gives the most favorable overall comparison with a variety of inert tracer observations, and provides a significant improvement over our previous 1995 model transport. Moderate changes to the base transport were found to provide modest agreement with some of the measurements. Transport scenarios with residence times ranging from moderately shorter to slightly longer relative to the base case simulated N2O lifetimes
Reactive transport benchmarks for subsurface environmental simulation
Steefel, Carl I.; Yabusaki, Steven B.; Mayer, K. U.
2015-06-01
Over the last 20 years, we have seen firsthand the evolution of multicomponent reactive transport modeling and the expanding range and increasing complexity of subsurface applications it is being used to address. There is a growing reliance on reactive transport modeling (RTM) to address some of the most compelling issues facing our planet: climate change, nuclear waste management, contaminant remediation, and pollution prevention. While these issues are motivating the development of new and improved capabilities for subsurface environmental modeling using RTM (e.g., biogeochemistry from cell-scale physiology to continental-scale terrestrial ecosystems, nonisothermal multiphase conditions, coupled geomechanics), there remain longstanding challenges in characterizing the natural variability of hydrological, biological, and geochemical properties in subsurface environments and limited success in transferring models between sites and across scales. An equally important trend over the last 20 years is the evolution of modeling from a service sought out after data has been collected to a multifaceted research approach that provides (1) an organizing principle for characterization and monitoring activities; (2) a systematic framework for identifying knowledge gaps, developing and integrating new knowledge; and (3) a mechanistic understanding that represents the collective wisdom of the participating scientists and engineers. There are now large multidisciplinary projects where the research approach is model-driven, and the principal product is a holistic predictive simulation capability that can be used as a test bed for alternative conceptualizations of processes, properties, and conditions. Much of the future growth and expanded role for RTM will depend on its continued ability to exploit technological advancements in the earth and environmental sciences. Advances in measurement technology, particularly in molecular biology (genomics), isotope fractionation, and high
Cesbron, Florian; Metzger, Edouard; Launeau, Patrick; Deflandre, Bruno; Delgard, Marie-Lise; Thibault de Chanvalon, Aubin; Geslin, Emmanuelle; Anschutz, Pierre; Jézéquel, Didier
2014-01-01
This study presents a new approach combining diffusive equilibrium in thin-film (DET) and spectrophotometric methods to determine the spatial variability of dissolved iron and dissolved reactive phosphorus (DRP) with a single gel probe. Its originality is (1) to postpone up to three months the colorimetric reaction of DET by freezing and (2) to measure simultaneously dissolved iron and DRP by hyperspectral imaging at a submillimeter resolution. After a few minutes at room temperature, the thawed gel is sandwiched between two monospecific reagent DET gels, leading to magenta and blue coloration for iron and phosphate, respectively. Spatial distribution of the resulting colors is obtained using a hyperspectral camera. Reflectance spectra analysis enables deconvolution of specific colorations by the unmixing method applied to the logarithmic reflectance, leading to an accurate quantification of iron and DRP. This method was applied in the Arcachon lagoon (France) on muddy sediments colonized by eelgrass (Zostera noltei) meadows. The 2D gel probes highlighted microstructures in the spatial distribution of dissolved iron and phosphorus, which are most likely associated with the occurrence of benthic fauna burrows and seagrass roots. PMID:24502458
Ensemble Solute Transport in 2-D Operator-Stable Random Fields
NASA Astrophysics Data System (ADS)
Monnig, N. D.; Benson, D. A.
2006-12-01
The heterogeneous velocity field that exists at many scales in an aquifer will typically cause a dissolved solute plume to grow at a rate faster than Fick's Law predicts. Some statistical model must be adopted to account for the aquifer structure that engenders the velocity heterogeneity. A fractional Brownian motion (fBm) model has been shown to create the long-range correlation that can produce continually faster-than-Fickian plume growth. Previous fBm models have assumed isotropic scaling (defined here by a scalar Hurst coefficient). Motivated by field measurements of aquifer hydraulic conductivity, recent techniques were developed to construct random fields with anisotropic scaling with a self-similarity parameter that is defined by a matrix. The growth of ensemble plumes is analyzed for transport through 2-D "operator- stable" fBm hydraulic conductivity (K) fields. Both the longitudinal and transverse Hurst coefficients are important to both plume growth rates and the timing and duration of breakthrough. Smaller Hurst coefficients in the transverse direction lead to more "continuity" or stratification in the direction of transport. The result is continually faster-than-Fickian growth rates, highly non-Gaussian ensemble plumes, and a longer tail early in the breakthrough curve. Contrary to some analytic stochastic theories for monofractal K fields, the plume growth rate never exceeds Mercado's [1967] purely stratified aquifer growth rate of plume apparent dispersivity proportional to mean distance. Apparent super-Mercado growth must be the result of other factors, such as larger plumes corresponding to either a larger initial plume size or greater variance of the ln(K) field.
PHT3D-UZF: A reactive transport model for variably-saturated porous media
Wu, Ming Zhi; Post, Vincent E. A.; Salmon, S. Ursula; Morway, Eric; Prommer, H.
2016-01-01
A modified version of the MODFLOW/MT3DMS-based reactive transport model PHT3D was developed to extend current reactive transport capabilities to the variably-saturated component of the subsurface system and incorporate diffusive reactive transport of gaseous species. Referred to as PHT3D-UZF, this code incorporates flux terms calculated by MODFLOW's unsaturated-zone flow (UZF1) package. A volume-averaged approach similar to the method used in UZF-MT3DMS was adopted. The PHREEQC-based computation of chemical processes within PHT3D-UZF in combination with the analytical solution method of UZF1 allows for comprehensive reactive transport investigations (i.e., biogeochemical transformations) that jointly involve saturated and unsaturated zone processes. Intended for regional-scale applications, UZF1 simulates downward-only flux within the unsaturated zone. The model was tested by comparing simulation results with those of existing numerical models. The comparison was performed for several benchmark problems that cover a range of important hydrological and reactive transport processes. A 2D simulation scenario was defined to illustrate the geochemical evolution following dewatering in a sandy acid sulfate soil environment. Other potential applications include the simulation of biogeochemical processes in variably-saturated systems that track the transport and fate of agricultural pollutants, nutrients, natural and xenobiotic organic compounds and micropollutants such as pharmaceuticals, as well as the evolution of isotope patterns.
PHT3D-UZF: A Reactive Transport Model for Variably-Saturated Porous Media.
Wu, Ming Zhi; Post, Vincent E A; Salmon, S Ursula; Morway, Eric D; Prommer, Henning
2016-01-01
A modified version of the MODFLOW/MT3DMS-based reactive transport model PHT3D was developed to extend current reactive transport capabilities to the variably-saturated component of the subsurface system and incorporate diffusive reactive transport of gaseous species. Referred to as PHT3D-UZF, this code incorporates flux terms calculated by MODFLOW's unsaturated-zone flow (UZF1) package. A volume-averaged approach similar to the method used in UZF-MT3DMS was adopted. The PHREEQC-based computation of chemical processes within PHT3D-UZF in combination with the analytical solution method of UZF1 allows for comprehensive reactive transport investigations (i.e., biogeochemical transformations) that jointly involve saturated and unsaturated zone processes. Intended for regional-scale applications, UZF1 simulates downward-only flux within the unsaturated zone. The model was tested by comparing simulation results with those of existing numerical models. The comparison was performed for several benchmark problems that cover a range of important hydrological and reactive transport processes. A 2D simulation scenario was defined to illustrate the geochemical evolution following dewatering in a sandy acid sulfate soil environment. Other potential applications include the simulation of biogeochemical processes in variably-saturated systems that track the transport and fate of agricultural pollutants, nutrients, natural and xenobiotic organic compounds and micropollutants such as pharmaceuticals, as well as the evolution of isotope patterns. PMID:25628017
NASA Astrophysics Data System (ADS)
Goble, Nicholas; Watson, John; Manfra, Michael; Gao, Xuan
2014-03-01
Understanding the non-monotonic behavior in the temperature dependent resistance, R(T) , of strongly correlated two-dimensional (2D) carriers in clean semiconductors has been a central issue in the studies of 2D metallic states and metal-insulator transitions. We have studied the transport of high mobility 2D holes in 20nm wide GaAs quantum wells with varying interface roughness by changing the Al fraction x in the AlxGa1-xAs barrier. Prior to this work, no comprehensive study of the non-monotonic resistance peak against controlled barrier characteristics has been conducted. We show that the shape of the electronic contribution to R(T) is qualitatively unchanged throughout all of our measurements, regardless of the percentage of Al in the barrier. It is observed that increasing x or short range interface roughness suppresses both the strength and characteristic temperature scale of the 2D metallicity, pointing to the distinct role of short range versus long range disorder in the 2D metallic transport in this 2D hole system with interaction parameter rs ~ 20. N.G. acknowledges the US DOE GAANN fellowship (P200A090276 & P200A070434). M.J.M. is supported by the Miller Family Foundation and the US DOE, Office of Basic Energy Sciences, DMS (DE-SC0006671). X.P.A.G thanks the NSF for funding support (DMR-0906415).
In situ 2D-extraction of DNA wheels by 3D through-solution transport.
Yonamine, Yusuke; Cervantes-Salguero, Keitel; Nakanishi, Waka; Kawamata, Ibuki; Minami, Kosuke; Komatsu, Hirokazu; Murata, Satoshi; Hill, Jonathan P; Ariga, Katsuhiko
2015-12-28
Controlled transfer of DNA nanowheels from a hydrophilic to a hydrophobic surface was achieved by complexation of the nanowheels with a cationic lipid (2C12N(+)). 2D surface-assisted extraction, '2D-extraction', enabled structure-persistent transfer of DNA wheels, which could not be achieved by simple drop-casting. PMID:26583486
Portnoy, Jill; Raine, Adrian; Glenn, Andrea L; Chen, Frances R; Choy, Olivia; Granger, Douglas A
2015-12-01
Although reduced cortisol reactivity to stress and increased circulating testosterone level are hypothesized to be associated with higher levels of externalizing behavior, empirical findings are inconsistent. One factor that may account for the heterogeneity in these relationships is prenatal testosterone exposure. This study examined whether the second-to-fourth digit ratio (2D:4D), a putative marker of prenatal testosterone exposure, moderates the relationships of testosterone and cortisol reactivity with externalizing behavior. Left and right hand 2D:4D and self-reported externalizing behavior were measured in a sample of 353 young adolescents (M age=11.92 years; 178 females; 79.7% African American). Saliva samples were collected before and after a stress task and later assayed for cortisol. Testosterone levels were determined from an AM saliva sample. 2D:4D interacted with cortisol reactivity to predict externalizing behavior in males, but not females. In males, low cortisol reactivity was associated with higher levels of aggression and rule-breaking behavior, but only among subjects with low 2D:4D (i.e., high prenatal testosterone). Findings suggest the importance of a multi-systems approach in which interactions between multiple hormones are taken into account. Furthermore, results demonstrate the importance of considering the organizational influence of prenatal testosterone in order to understand the activational influence of circulating hormones during adolescence. PMID:26463360
2-D Path Corrections for Local and Regional Coda Waves: A Test of Transportability
Mayeda, K M; Malagnini, L; Phillips, W S; Walter, W R; Dreger, D S; Morasca, P
2005-07-13
Reliable estimates of the seismic source spectrum are necessary for accurate magnitude, yield, and energy estimation. In particular, how seismic radiated energy scales with increasing earthquake size has been the focus of recent debate within the community and has direct implications on earthquake source physics studies as well as hazard mitigation. The 1-D coda methodology of Mayeda et al. [2003] has provided the lowest variance estimate of the source spectrum when compared against traditional approaches that use direct S-waves, thus making it ideal for networks that have sparse station distribution. The 1-D coda methodology has been mostly confined to regions of approximately uniform complexity. For larger, more geophysically complicated regions, 2-D path corrections may be required. We will compare performance of 1-D versus 2-D path corrections in a variety of regions. First, the complicated tectonics of the northern California region coupled with high quality broadband seismic data provides for an ideal ''apples-to-apples'' test of 1-D and 2-D path assumptions on direct waves and their coda. Next, we will compare results for the Italian Alps using high frequency data from the University of Genoa. For Northern California, we used the same station and event distribution and compared 1-D and 2-D path corrections and observed the following results: (1) 1-D coda results reduced the amplitude variance relative to direct S-waves by roughly a factor of 8 (800%); (2) Applying a 2-D correction to the coda resulted in up to 40% variance reduction from the 1-D coda results; (3) 2-D direct S-wave results, though better than 1-D direct waves, were significantly worse than the 1-D coda. We found that coda-based moment-rate source spectra derived from the 2-D approach were essentially identical to those from the 1-D approach for frequencies less than {approx}0.7-Hz, however for the high frequencies (0.7 {le} f {le} 8.0-Hz), the 2-D approach resulted in inter-station scatter
Strongly Metallic Electron and Hole 2D Transport in an Ambipolar Si-Vacuum Field Effect Transistor
NASA Astrophysics Data System (ADS)
Hu, Binhui; Yazdanpanah, M. M.; Kane, B. E.; Hwang, E. H.; Das Sarma, S.
2015-07-01
We report experiment and theory on an ambipolar gate-controlled Si(111)-vacuum field effect transistor where we study electron and hole (low-temperature 2D) transport in the same device simply by changing the external gate voltage to tune the system from being a 2D electron system at positive gate voltage to a 2D hole system at negative gate voltage. The electron (hole) conductivity manifests strong (moderate) metallic temperature dependence with the conductivity decreasing by a factor of 8 (2) between 0.3 K and 4.2 K with the peak electron mobility (˜18 m2/V s ) being roughly 20 times larger than the peak hole mobility (in the same sample). Our theory explains the data well using random phase approximation screening of background Coulomb disorder, establishing that the observed metallicity is a direct consequence of the strong temperature dependence of the effective screened disorder.
Electronic Transport Properties of New 2-D Materials GeH and NaSn2As2
NASA Astrophysics Data System (ADS)
He, Bin; Cultrara, Nicholas; Arguilla, Maxx; Goldberger, Joshua; Heremans, Joseph
2-D materials potentially have superior thermoelectric properties compared to traditional 3-D materials due to their layered structure. Here we present electrical and thermoelectric transport properties of 2 types of 2-D materials, GeH and NaSn2As2. GeH is a graphane analog which is prepared using chemical exfoliation of CaGe2 crystals. Intrinsic GeH is proven to be a highly resistive material at room temperature. Resistance and Seebeck coefficient of Ga doped GeH are measured in a cryostat with a gating voltage varying from -100V to 100V. NaSn2As2 is another 2-D system, with Na atom embedded between nearly-2D Sn-As layers. Unlike GeH, NaSn2As2 is a metal based of Hall measurements, with p-type behavior, and with van der Pauw resistances on the order of 5m Ω/square. Thermoelectric transport properties of NaSn2As2 will be reported. This work is support by the NSF EFRI-2DARE project EFRI-1433467.
2D Electrical Resistivity Tomography surveys optimisation of the solutes transports in porous media.
NASA Astrophysics Data System (ADS)
Lekmine, G.; Pessel, M.; Auradou, H.
2009-04-01
Electrical resistivity tomography applied in borehole or cross-borehole is a method often used to follow the invasion process of pollutant [Daily, 1991]. The aim of this work is to test experimentally the electrode arrays and inversion process used to obtain a spatial representation of tracer propagation in porous media. Experiments were conducted in a plexiglas container with glass beads of 166 microns in diameter. The height of the container is 275 mm, its width 85 mm and its thickness 10 mm. 21 electrodes, equally spaced, are placed along each of the lateral sides of the porous medium : these electrodes are used to perform the electrical measurements. The porous medium is lightened from behind and a video camera records the propagation of the fluids. The fluid containing the tracer (i.e the pollutant) is a water solution containing a small amount of dye together with NaCl (0.5g/l up to 2.0g/l). The medium is first saturated by a water solution containing a slight concentration of NaCl so that its density is smaller than the injected fluid. An upward flow is first established, then the denser fluid is injected at the bottom and over the full width of the medium. In this way, the flow is stabilized by gravity avoiding the development of unstable fingers. Still, the fluids are miscible and a mixing front develops during the flow: in the present study, both the determination by optical and electrical imaging of the mean position of the front and its width are of interest. The comparison of the two techniques allows to study the ability of the inversion process to quantify the solute transport. The electrical measurements are acquired by a standard multi electrode system (IRIS Instruments) and the data are inverted with the Res2Dinv software which models the 2D distribution of conductivity contrasts. The obtained bulk conductivity can be related through Archie's law to fluid conductivity by the porosity and the cementation factor which have been experimentally
Li, Yixiang; Qiu, Chunyin; Xu, Shengjun; Ke, Manzhu; Liu, Zhengyou
2015-01-01
Conventional microparticle transports by light or sound are realized along a straight line. Recently, this limit has been overcome in optics as the growing up of the self-accelerating Airy beams, which are featured by many peculiar properties, e.g., bending propagation, diffraction-free and self-healing. However, the bending angles of Airy beams are rather small since they are only paraxial solutions of the two-dimensional (2D) Helmholtz equation. Here we propose a novel micromanipulation by using acoustic Half-Bessel beams, which are strict solutions of the 2D Helmholtz equation. Compared with that achieved by Airy beams, the bending angle of the particle trajectory attained here is much steeper (exceeding 90o). The large-angle bending transport of microparticles, which is robust to complex scattering environment, enables a wide range of applications from the colloidal to biological sciences. PMID:26279478
NASA Astrophysics Data System (ADS)
Li, Yixiang; Qiu, Chunyin; Xu, Shengjun; Ke, Manzhu; Liu, Zhengyou
2015-08-01
Conventional microparticle transports by light or sound are realized along a straight line. Recently, this limit has been overcome in optics as the growing up of the self-accelerating Airy beams, which are featured by many peculiar properties, e.g., bending propagation, diffraction-free and self-healing. However, the bending angles of Airy beams are rather small since they are only paraxial solutions of the two-dimensional (2D) Helmholtz equation. Here we propose a novel micromanipulation by using acoustic Half-Bessel beams, which are strict solutions of the 2D Helmholtz equation. Compared with that achieved by Airy beams, the bending angle of the particle trajectory attained here is much steeper (exceeding 90o). The large-angle bending transport of microparticles, which is robust to complex scattering environment, enables a wide range of applications from the colloidal to biological sciences.
Li, Yixiang; Qiu, Chunyin; Xu, Shengjun; Ke, Manzhu; Liu, Zhengyou
2015-01-01
Conventional microparticle transports by light or sound are realized along a straight line. Recently, this limit has been overcome in optics as the growing up of the self-accelerating Airy beams, which are featured by many peculiar properties, e.g., bending propagation, diffraction-free and self-healing. However, the bending angles of Airy beams are rather small since they are only paraxial solutions of the two-dimensional (2D) Helmholtz equation. Here we propose a novel micromanipulation by using acoustic Half-Bessel beams, which are strict solutions of the 2D Helmholtz equation. Compared with that achieved by Airy beams, the bending angle of the particle trajectory attained here is much steeper (exceeding 90(o)). The large-angle bending transport of microparticles, which is robust to complex scattering environment, enables a wide range of applications from the colloidal to biological sciences. PMID:26279478
Topologically robust transport of entangled photons in a 2D photonic system.
Mittal, Sunil; Orre, Venkata Vikram; Hafezi, Mohammad
2016-07-11
We theoretically study the transport of time-bin entangled photon pairs in a two-dimensional topological photonic system of coupled ring resonators. This system implements the integer quantum Hall model using a synthetic gauge field and exhibits topologically robust edge states. We show that the transport through edge states preserves temporal correlations of entangled photons whereas bulk transport does not preserve these correlations and can lead to significant unwanted temporal bunching or anti-bunching of photons. We study the effect of disorder on the quantum transport properties; while the edge transport remains robust, bulk transport is very susceptible, and in the limit of strong disorder, bulk states become localized. We show that this localization is manifested as an enhanced bunching/anti-bunching of photons. This topologically robust transport of correlations through edge states could enable robust on-chip quantum communication channels and delay lines for information encoded in temporal correlations of photons. PMID:27410836
Crossover from 3D to 2D Quantum Transport in Bi2Se3/In2Se3 Superlattices
NASA Astrophysics Data System (ADS)
Yanfei, Zhao; Haiwen, Liu; Xin, Guo; Ying, Jiang; Yi, Sun; Huichao, Wang; Yong, Wang; Handong, Li; Maohai, Xie; Xincheng, Xie; Jian, Wang
2015-03-01
The topological insulator/normal insulator (TI/NI) superlattices (SLs) with multiple Dirac channels are predicted to offer great opportunity to design novel materials and investigate new quantum phenomena. Here, we report first transport studies on the SLs composed of TI Bi2Se3 layers sandwiched by NI In2Se3 layers artificially grown by molecular beam epitaxy (MBE). The transport properties of two kinds of SL samples show convincing evidence that the transport dimensionality changes from three-dimensional (3D) to two-dimensional (2D) when decreasing the thickness of building block Bi2Se3 layers, corresponding to the crossover from coherent TI transport to separated TI channels. Our findings provide the possibility to realizing 3D surface states in TI/NI SLs.
Crossover from 3D to 2D quantum transport in Bi2Se3/In2Se3 superlattices.
Zhao, Yanfei; Liu, Haiwen; Guo, Xin; Jiang, Ying; Sun, Yi; Wang, Huichao; Wang, Yong; Li, Han-Dong; Xie, Mao-Hai; Xie, Xin-Cheng; Wang, Jian
2014-09-10
The topological insulator/normal insulator (TI/NI) superlattices (SLs) with multiple Dirac channels are predicted to offer great opportunity to design novel materials and investigate new quantum phenomena. Here, we report first transport studies on the SLs composed of TI Bi2Se3 layers sandwiched by NI In2Se3 layers artificially grown by molecular beam epitaxy (MBE). The transport properties of two kinds of SL samples show convincing evidence that the transport dimensionality changes from three-dimensional (3D) to two-dimensional (2D) when decreasing the thickness of building block Bi2Se3 layers, corresponding to the crossover from coherent TI transport to separated TI channels. Our findings provide the possibility to realizing "3D surface states" in TI/NI SLs. PMID:25102289
NASA Astrophysics Data System (ADS)
Fakhreddine, S.; Lee, J. H.; Kitanidis, P. K.; Fendorf, S. E.; Rolle, M.
2014-12-01
The spatial distribution of naturally occurring, arsenic-bearing minerals in the subsurface is a key factor for determining the fate and transport of arsenic in groundwater systems. However, the direct measurement and estimation of these heterogeneously distributed minerals are often costly and difficult to obtain. While previous studies have shown the utility of using indirect measurements combined with inverse modeling techniques for tomography of physical properties including hydraulic conductivity, these methods have seldom been used to image geochemical properties. In this study, we use synthetic applications to demonstrate the ability of inverse modeling techniques to image reactive mineral lenses in the subsurface and quantify estimation error using indirect, commonly measured groundwater parameters. Specifically, we simulate the mobilization of arsenic via kinetic oxidative dissolution of arsenopyrite due to dissolved oxygen in the ambient groundwater. The modeling investigation is carried out at various scales and considers different flow-through domains including (i) a 1D lab-scale column (80 cm), (ii) a 2D lab-scale setup (30 cm x 60 cm) and (iii) a 2D field-scale domain (4 m x 20 m). Next, the simulated dissolved oxygen data and forward reactive transport model are used to image the spatial distribution of arsenopyrite using the Principal Component Geostatistical Approach (PCGA) for inverse modeling. The PCGA is a matrix-free geostatistical inversion approach that uses the leading principal components of the prior information to save computational costs and can be easily linked with any simulation software. Our results show that the PCGA can be used to image randomly distributed arsenopyrite lenses at various scales and has the potential to be employed at the field-scale to map complex distributions of reactive minerals in the subsurface based on the measurement of dissolved constituents in groundwater.
Influence of calcite on uranium(VI) reactive transport in the groundwate-river mixing zone
NASA Astrophysics Data System (ADS)
Ma, Rui; Liu, Chongxuan; Greskowiak, Janek; Prommer, Henning; Zachara, John; Zheng, Chunmiao
2014-01-01
Calcite is an important, relatively soluble mineral phase that can affect uranium reactive transport in subsurface sediments. This study was conducted to investigate the distribution of calcite and its influence on uranium adsorption and reactive transport in the groundwate-river mixing zone of the Hanford 300A site, Washington State. Simulations using a two-dimensional (2D) reactive transport model under field-relevant hydrological and hydrogeochemical conditions revealed the development of a calcite reaction front through the mixing zone as a result of dynamic groundwate-river interactions. The calcite concentration distribution, in turn, affected the concentrations of aqueous carbonate and calcium, and pH through dissolution, as river waters intruded and receded from the site at different velocities in response to stage changes. The composition variations in groundwater subsequently influenced uranium mobility and discharge rates into the river in a complex fashion. The results implied that calcite distribution and concentration are important variables that need to be quantified for accurate reactive transport predictions of uranium, especially in dynamic groundwate-river mixing zones.
Influence of calcite on uranium(VI) reactive transport in the groundwater-river mixing zone.
Ma, Rui; Liu, Chongxuan; Greskowiak, Janek; Prommer, Henning; Zachara, John; Zheng, Chunmiao
2014-01-01
Calcite is an important, relatively soluble mineral phase that can affect uranium reactive transport in subsurface sediments. This study was conducted to investigate the distribution of calcite and its influence on uranium adsorption and reactive transport in the groundwater-river mixing zone of the Hanford 300A site, Washington State. Simulations using a two-dimensional (2D) reactive transport model under field-relevant hydrological and hydrogeochemical conditions revealed the development of a calcite reaction front through the mixing zone as a result of dynamic groundwater-river interactions. The calcite concentration distribution, in turn, affected the concentrations of aqueous carbonate and calcium, and pH through dissolution, as river waters intruded and receded from the site at different velocities in response to stage changes. The composition variations in groundwater subsequently influenced uranium mobility and discharge rates into the river in a complex fashion. The results implied that calcite distribution and concentration are important variables that need to be quantified for accurate reactive transport predictions of uranium, especially in dynamic groundwater-river mixing zones. PMID:24240103
Spin Hall effect and spin transport in graphene and 2D heterostructures
NASA Astrophysics Data System (ADS)
Oezyilmaz, Barbaros
Semiconducting 2D materials offer new opportunities in both alternative technologies and fundamental discoveries by using the spin degree freedom of electrons. One of the main challenges in this field is to identify new materials which allow the control of spin currents by means of the electric field effect. This requires either a sizeable spin-orbit coupling strength or a sizeable bandgap or both. Unfortunately, pristine graphene has a negligibly small spin-orbit coupling strength. Recently we have addressed this problem in three distinct ways. First we have used chemical functionalization to introduce locally sp3 type bonding. Next we used metal ad-atoms to increase spin-orbit coupling via local enhancement of the spin-orbit coupling strength due to resonant scattering. Finally, I will show that the proximity of graphene on transition metal dichalcogenides can also lead to a significant enhancement of the spin-orbit coupling strength. I will complete my talk with a brief discussion on the possibility of all electrical spin injection into complementary 2D crystals such as WS2, MoS2 or black phosphorus. Membership Pending in the abstract Special Instructions field.
High-field and thermal transport in 2D atomic layer devices
NASA Astrophysics Data System (ADS)
Serov, Andrey; Dorgan, Vincent E.; Behnam, Ashkan; English, Chris D.; Li, Zuanyi; Islam, Sharnali; Pop, Eric
2014-06-01
This paper reviews our recent results of high-field electrical and thermal properties of atomically thin two-dimensional materials. We show how self-heating affects velocity saturation in suspended and supported graphene. We also demonstrate that multi-valley transport must be taken into account to describe high-field transport in MoS2. At the same time we characterized thermal properties of suspended and nanoscale graphene samples over a wide range of temperatures. We uncovered the effects of edge scattering and grain boundaries on thermal transport in graphene, and showed how the thermal conductivity varies between diffusive and ballistic heat flow limits.
NASA Astrophysics Data System (ADS)
Iannaccone, G.; Zhang, Q.; Bruzzone, S.; Fiori, G.
2016-01-01
Different proposals of graphene transistors based on off-plane (i.e., vertical) transport, have recently appeared in the literature, exhibiting experimental current modulation of a factor 104-105 at room temperature. These devices overcome the lack of bandgap that undermines the operation of graphene transistors, and positively exploit graphene's ultimate thinness, high conductivity, and low density of states. However, very little is known about vertical transport through graphene and two-dimensional materials, either in terms of experiments or theory. In this paper we will discuss the physics and the electronics of off-plane transport through hetero-structures of graphene and 2D materials. We investigate transport across vertical heterostructures of 2D materials with multi-scale simulations, including first-principle density functional theory and non-equilibrium Green's functions based on NanoTCAD ViDES. We show that unexpected behaviors emerge, which are not observed in the more familiar semiconductor heterostructures based on III-V and II-VI materials systems, and that are not predicted by simplistic physical models. Such properties have a significant impact on the design and performance of transistors for digital or high frequency operations.
Lessons learned from reactive transport modeling of a low-activity waste glass disposal system
NASA Astrophysics Data System (ADS)
Bacon, Diana H.; Peter McGrail, B.
2003-04-01
A set of reactive chemical transport calculations were conducted with the Subsurface Transport Over Reactive Multi-phases (STORM) code to evaluate the long-term performance of a representative low-activity waste glass in a shallow subsurface disposal system located on the Hanford site. Two different trench designs were considered, one with four rows of small waste packages (old design), the other with three layers of larger waste packages (new design). One-dimensional (1D) simulations were carried out to 20,000 yr, whereas two-dimensional (2D) simulations could only be carried out for 10,000 yr due to constraints on computational time. Both the 1D and 2D simulations predicted that the technetium release rate from the waste packages would be lower for the new trench design at times greater than 1 yr. Having fewer, larger waste packages decreases the glass surface area exposed to reaction with pore water. In the 2D simulations, water can flow around the waste packages, which causes a decrease in the water flux through the waste packages and lower release rates than predicted in the 1D simulations. This result reinforces the importance of performing multi-dimensional waste form release simulations.
Multiple species reactive chemical transport in groundwater: A verification exercise
Narasimhan, T.N.; Apps, J.A.; Zhu, Ming.
1991-04-01
Two multiple-species reactive chemical transport models (FASTCHEM and DYNAMIX) were tested against each other to check for consistency of solutions. For the particular problem studied, FASTCHEM and DYNAMIX led to differences in aqueous concentrations and mineral assemblages primarily because FASTCHEM ignores redox reactions in the transport phase of the calculations. Also, the spatial concentration profiles generated by FASTCHEM tend to be sharper than those generated by DYNAMIX because FASTCHEM is particularly designed to handle advection-dominated transport systems.
NASA Astrophysics Data System (ADS)
Apruzese, J. P.; Giuliani, J. L.; Hansen, S. B.
2012-09-01
In modeling optically thick, high energy density plasmas (HEDP), radiation transport is of comparable importance to atomic physics, hydrodynamics, and other transport processes. Radiation transport theory is the framework for calculating radiation output based on atomic kinetics, and is thus critical to designing and diagnosing experiments in which radiation production is significant. Starting in the 1960s, the astrophysics community established benchmarks for computational radiation transport, based on a parameterized two-level-atom, and mostly applicable to media with very high optical depths and low collisional quenching of radiative transitions. The purpose of the work reported here is to establish a similar computational radiation transport benchmark that is more relevant to a laboratory HEDP environment. Our model consists of 8 levels of mostly K-shell Al ions, ranging from the ground state of Li-like Al to its bare nucleus. Rates connecting the levels are given by well-known, readily reproducible analytic prescriptions. The results presented consist of level populations as a function of position within the cylindrical medium, and emitted line profiles. For the plasma conditions considered, the magnitudes and spatial variations of the populations are a sensitive indicator of the accuracy of the radiation transport model, and are critical in calculating experimentally relevant quantities such as radiative powers and line ratios.
Simulating MODFLOW-based reactive transport under radially symmetric flow conditions.
Wallis, Ilka; Prommer, Henning; Post, Vincent; Vandenbohede, Alexander; Simmons, Craig T
2013-01-01
Radially symmetric flow and solute transport around point sources and sinks is an important specialized topic of groundwater hydraulics. Analysis of radial flow fields is routinely used to determine heads and flows in the vicinity of point sources or sinks. Increasingly, studies also consider solute transport, biogeochemical processes, and thermal changes that occur in the vicinity of point sources/sinks. Commonly, the analysis of hydraulic processes involves numerical or (semi-) analytical modeling methods. For the description of solute transport, analytical solutions are only available for the most basic transport phenomena. Solving advanced transport problems numerically is often associated with a significant computational burden. However, where axis-symmetry applies, computational cost can be decreased substantially in comparison with full three-dimensional (3D) solutions. In this study, we explore several techniques of simulating conservative and reactive transport within radial flow fields using MODFLOW as the flow simulator, based on its widespread use and ability to be coupled with multiple solute and reactive transport codes of different complexity. The selected transport simulators are MT3DMS and PHT3D. Computational efficiency and accuracy of the approaches are evaluated through comparisons with full 2D/3D model simulations, analytical solutions, and benchmark problems. We demonstrate that radial transport models are capable of accurately reproducing a wide variety of conservative and reactive transport problems provided that an adequate spatial discretization and advection scheme is selected. For the investigated test problems, the computational load was substantially reduced, with the improvement varying, depending on the complexity of the considered reaction network. PMID:22900478
NASA Astrophysics Data System (ADS)
Yamada, Susumu; Kitamura, Akihiro; Kurikami, Hiroshi; Machida, Masahiko
2015-04-01
Fukushima Daiichi Nuclear Power Plant (FDNPP) accident on March 2011 released significant quantities of radionuclides to atmosphere. The most significant nuclide is radioactive cesium isotopes. Therefore, the movement of the cesium is one of the critical issues for the environmental assessment. Since the cesium is strongly sorbed by soil particles, the cesium transport can be regarded as the sediment transport which is mainly brought about by the aquatic system such as a river and a lake. In this research, our target is the sediment transport on Ogaki dam reservoir which is located in about 16 km northwest from FDNPP. The reservoir is one of the principal irrigation dam reservoirs in Fukushima Prefecture and its upstream river basin was heavily contaminated by radioactivity. We simulate the sediment transport on the reservoir using 2-D river simulation code named Nays2D originally developed by Shimizu et al. (The latest version of Nays2D is available as a code included in iRIC (http://i-ric.org/en/), which is a river flow and riverbed variation analysis software package). In general, a 2-D simulation code requires a huge amount of calculation time. Therefore, we parallelize the code and execute it on a parallel computer. We examine the relationship between the behavior of the sediment transport and the height of the reservoir exit. The simulation result shows that almost all the sand that enter into the reservoir deposit close to the entrance of the reservoir for any height of the exit. The amounts of silt depositing within the reservoir slightly increase by raising the height of the exit. However, that of the clay dramatically increases. Especially, more than half of the clay deposits, if the exit is sufficiently high. These results demonstrate that the water level of the reservoir has a strong influence on the amount of the clay discharged from the reservoir. As a result, we conclude that the tuning of the water level has a possibility for controlling the
Pangolin v1.0, a conservative 2-D transport model for large scale parallel calculation
NASA Astrophysics Data System (ADS)
Praga, A.; Cariolle, D.; Giraud, L.
2014-07-01
To exploit the possibilities of parallel computers, we designed a large-scale bidimensional atmospheric transport model named Pangolin. As the basis for a future chemistry-transport model, a finite-volume approach was chosen both for mass preservation and to ease parallelization. To overcome the pole restriction on time-steps for a regular latitude-longitude grid, Pangolin uses a quasi-area-preserving reduced latitude-longitude grid. The features of the regular grid are exploited to improve parallel performances and a custom domain decomposition algorithm is presented. To assess the validity of the transport scheme, its results are compared with state-of-the-art models on analytical test cases. Finally, parallel performances are shown in terms of strong scaling and confirm the efficient scalability up to a few hundred of cores.
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
Kraloua, B.; Hennad, A.
2008-09-23
The aim of this paper is to determine electric and physical properties by 2D modelling of glow discharge low pressure in continuous regime maintained by term constant source. This electric discharge is confined in reactor plan-parallel geometry. This reactor is filled by Argon monatomic gas. Our continuum model the order two is composed the first three moments the Boltzmann's equations coupled with Poisson's equation by self consistent method. These transport equations are discretized by the finite volumes method. The equations system is resolved by a new technique, it is about the N-BEE explicit scheme using the time splitting method.
Transport equations for partially ionized reactive plasma in magnetic field
NASA Astrophysics Data System (ADS)
Zhdanov, V. M.; Stepanenko, A. A.
2016-06-01
Transport equations for partially ionized reactive plasma in magnetic field taking into account the internal degrees of freedom and electronic excitation of plasma particles are derived. As a starting point of analysis the kinetic equation with a binary collision operator written in the Wang-Chang and Uhlenbeck form and with a reactive collision integral allowing for arbitrary chemical reactions is used. The linearized variant of Grad's moment method is applied to deduce the systems of moment equations for plasma and also full and reduced transport equations for plasma species nonequilibrium parameters.
NASA Astrophysics Data System (ADS)
Leboeuf, Jean-Noel; Decyk, Viktor; Newman, David; Sanchez, Raul
2012-03-01
The massively parallel, nonlinear, 3D, toroidal, electrostatic, gyrokinetic, PIC, Cartesian geometry UCAN code, with particle ions and adiabatic electrons, has been successfully exercised to identify non-diffusive transport characteristics in DIII-D-like tokamak discharges. The limitation in applying UCAN to larger scale discharges is the 1D domain decomposition in the toroidal (or z-) direction for massively parallel implementation using MPI which has restricted the calculations to a few hundred ion Larmor radii per minor radius. To exceed these sizes, we have implemented 2D domain decomposition in UCAN with the addition of the y-direction to the processor mix. This has been facilitated by use of relevant components in the 2D domain decomposed PLIB2 library of field and particle management routines developed for UCLA's UPIC framework of conventional PIC codes. The gyro-averaging in gyrokinetic codes has necessitated the use of replicated arrays for efficient charge accumulation and particle push. The 2D domain-decomposed UCAN2 code reproduces the original 1D domain results within roundoff. Production calculations at large system sizes have been performed with UCAN2 on 131072 processors of the Cray XE6 at NERSC.
NASA Astrophysics Data System (ADS)
Ivy, D. J.; Rigby, M. L.; Prinn, R. G.; Muhle, J.; Weiss, R. F.
2009-12-01
We present optimized annual global emissions from 1973-2008 of nitrogen trifluoride (NF3), a powerful greenhouse gas which is not currently regulated by the Kyoto Protocol. In the past few decades, NF3 production has dramatically increased due to its usage in the semiconductor industry. Emissions were estimated through the 'pulse-method' discrete Kalman filter using both a simple, flexible 2-D 12-box model used in the Advanced Global Atmospheric Gases Experiment (AGAGE) network and the Model for Ozone and Related Tracers (MOZART v4.5), a full 3-D atmospheric chemistry model. No official audited reports of industrial NF3 emissions are available, and with limited information on production, a priori emissions were estimated using both a bottom-up and top-down approach with two different spatial patterns based on semiconductor perfluorocarbon (PFC) emissions from the Emission Database for Global Atmospheric Research (EDGAR v3.2) and Semiconductor Industry Association sales information. Both spatial patterns used in the models gave consistent results, showing the robustness of the estimated global emissions. Differences between estimates using the 2-D and 3-D models can be attributed to transport rates and resolution differences. Additionally, new NF3 industry production and market information is presented. Emission estimates from both the 2-D and 3-D models suggest that either the assumed industry release rate of NF3 or industry production information is still underestimated.
2D coherent charge transport in highly ordered conducting polymers doped by solid state diffusion
NASA Astrophysics Data System (ADS)
Kang, Keehoon; Watanabe, Shun; Broch, Katharina; Sepe, Alessandro; Brown, Adam; Nasrallah, Iyad; Nikolka, Mark; Fei, Zhuping; Heeney, Martin; Matsumoto, Daisuke; Marumoto, Kazuhiro; Tanaka, Hisaaki; Kuroda, Shin-Ichi; Sirringhaus, Henning
2016-08-01
Doping is one of the most important methods to control charge carrier concentration in semiconductors. Ideally, the introduction of dopants should not perturb the ordered microstructure of the semiconducting host. In some systems, such as modulation-doped inorganic semiconductors or molecular charge transfer crystals, this can be achieved by spatially separating the dopants from the charge transport pathways. However, in conducting polymers, dopants tend to be randomly distributed within the conjugated polymer, and as a result the transport properties are strongly affected by the resulting structural and electronic disorder. Here, we show that in the highly ordered lamellar microstructure of a regioregular thiophene-based conjugated polymer, a small-molecule p-type dopant can be incorporated by solid state diffusion into the layers of solubilizing side chains without disrupting the conjugated layers. In contrast to more disordered systems, this allows us to observe coherent, free-electron-like charge transport properties, including a nearly ideal Hall effect in a wide temperature range, a positive magnetoconductance due to weak localization and the Pauli paramagnetic spin susceptibility.
NASA Astrophysics Data System (ADS)
Zhao, Dongmiao; Tang, Jun; Wu, Xiuguang; Lin, Changning; Liu, Lijun; Chen, Jian
2016-05-01
A 2D vertical (2DV) numerical model, without σ-coordinate transformation in the vertical direction, is developed for the simulation of fl ow and sediment transport in open channels. In the model, time-averaged Reynolds equations are closed by the k-ɛ nonlinear turbulence model. The modifi ed Youngs-VOF method is introduced to capture free surface dynamics, and the free surface slope is simulated using the ELVIRA method. Based on the power-law scheme, the k-ɛ model and the suspended-load transport model are solved numerically with an implicit scheme applied in the vertical plane and an explicit scheme applied in the horizontal plane. Bedload transport is modeled using the Euler-WENO scheme, and the grid-closing skill is adopted to deal with the moving channel bed boundary. Verifi cation of the model using laboratory data shows that the model is able to adequately simulate fl ow and sediment transport in open channels, and is a good starting point for the study of sediment transport dynamics in strong nonlinear fl ow scenarios.
Endo, Tatsuro; Kajita, Hiroshi; Kawaguchi, Yukio; Kosaka, Terumasa; Himi, Toshiyuki
2016-06-01
The development of high-sensitive, and cost-effective novel biosensors have been strongly desired for future medical diagnostics. To develop novel biosensor, the authors focused on the specific optical characteristics of photonic crystal. In this study, a label-free optical biosensor, polymer-based two-dimensional photonic crystal (2D-PhC) film fabricated using nanoimprint lithography (NIL), was developed for detection of C-reactive protein (CRP) in human serum. The nano-hole array constructed NIL-based 2D-PhC (hole diameter: 230 nm, distance: 230, depth: 200 nm) was fabricated on a cyclo-olefin polymer (COP) film (100 µm) using thermal NIL and required surface modifications to reduce nonspecific adsorption of target proteins. Antigen-antibody reactions on the NIL-based 2D-PhC caused changes to the surrounding refractive index, which was monitored as reflection spectrum changes in the visible region. By using surface modified 2D-PhC, the calculated detection limit for CRP was 12.24 pg/mL at an extremely short reaction time (5 min) without the need for additional labeling procedures and secondary antibody. Furthermore, using the dual-functional random copolymer, CRP could be detected in a pooled blood serum diluted 100× with dramatic reduction of nonspecific adsorption. From these results, the NIL-based 2D-PhC film has great potential for development of an on-site, high-sensitivity, cost-effective, label-free biosensor for medical diagnostics applications. PMID:27150702
A 2D/1D coupling neutron transport method based on the matrix MOC and NEM methods
Zhang, H.; Zheng, Y.; Wu, H.; Cao, L.
2013-07-01
A new 2D/1D coupling method based on the matrix MOC method (MMOC) and nodal expansion method (NEM) is proposed for solving the three-dimensional heterogeneous neutron transport problem. The MMOC method, used for radial two-dimensional calculation, constructs a response matrix between source and flux with only one sweep and then solves the linear system by using the restarted GMRES algorithm instead of the traditional trajectory sweeping process during within-group iteration for angular flux update. Long characteristics are generated by using the customization of commercial software AutoCAD. A one-dimensional diffusion calculation is carried out in the axial direction by employing the NEM method. The 2D and ID solutions are coupled through the transverse leakage items. The 3D CMFD method is used to ensure the global neutron balance and adjust the different convergence properties of the radial and axial solvers. A computational code is developed based on these theories. Two benchmarks are calculated to verify the coupling method and the code. It is observed that the corresponding numerical results agree well with references, which indicates that the new method is capable of solving the 3D heterogeneous neutron transport problem directly. (authors)
Tupala, E; Hall, H; Bergström, K; Särkioja, T; Räsänen, P; Mantere, T; Callaway, J; Hiltunen, J; Tiihonen, J
2001-05-01
Alcohol acts through mechanisms involving the brain neurotransmitter dopamine (DA) with the nucleus accumbens as the key zone for mediating these effects. We evaluated the densities of DA D(2)/D(3) receptors and transporters in the nucleus accumbens and amygdala of post-mortem human brains by using [(125)l]epidepride and [(125)I]PE2I as radioligands in whole hemispheric autoradiography of Cloninger type 1 and 2 alcoholics and healthy controls. When compared with controls, the mean binding of [(125)I]epidepride to DA D(2)/D(3) receptors was 20% lower in the nucleus accumbens and 41% lower in the amygdala, and [(125)I]PE2I binding to DA transporters in the nucleus accumbens was 39% lower in type 1 alcoholics. These data indicate that dopaminergic functions in these limbic areas may be impaired among type 1 alcoholics, due to the substantially lower number of receptor sites. Our results suggest that such a reduction may result in the chronic overuse of alcohol as an attempt to stimulate DA function. PMID:11326293
Turcksin, Bruno Ragusa, Jean C.
2014-10-01
In this paper, a Diffusion Synthetic Acceleration (DSA) technique applied to the S{sub n} radiation transport equation is developed using Piece-Wise Linear Discontinuous (PWLD) finite elements on arbitrary polygonal grids. The discretization of the DSA equations employs an Interior Penalty technique, as is classically done for the stabilization of the diffusion equation using discontinuous finite element approximations. The penalty method yields a system of linear equations that is Symmetric Positive Definite (SPD). Thus, solution techniques such as Preconditioned Conjugate Gradient (PCG) can be effectively employed. Algebraic MultiGrid (AMG) and Symmetric Gauss–Seidel (SGS) are employed as conjugate gradient preconditioners for the DSA system. AMG is shown to be significantly more efficient than SGS. Fourier analyses are carried out and we show that this discontinuous finite element DSA scheme is always stable and effective at reducing the spectral radius for iterative transport solves, even for grids with high-aspect ratio cells. Numerical results are presented for different grid types: quadrilateral, hexagonal, and polygonal grids as well as grids with local mesh adaptivity.
Coherent heat transport in 2D phononic crystals with acoustic impedance mismatch
NASA Astrophysics Data System (ADS)
Arantes, A.; Anjos, V.
2016-03-01
In this work we have calculated the cumulative thermal conductivities of micro-phononic crystals formed by different combinations of inclusions and matrices at a sub-Kelvin temperature regime. The low-frequency phonon spectra (up to tens of GHz) were obtained by solving the generalized wave equation for inhomogeneous media with the plane wave expansion method. The thermal conductivity was calculated from Boltzmann transport theory highlighting the role of the low-frequency thermal phonons and neglecting phonon-phonon scattering. A purely coherent thermal transport regime was assumed throughout the structures. Our findings show that the cumulative thermal conductivity drops dramatically when compared with their bulk counterpart. Depending on the structural composition this reduction may be attributed to the phonon group velocity due to a flattening of the phonon dispersion relation, the extinction of phonon modes in the density of states or due to the presence of complete band gaps. According to the contrast between the inclusions and the matrices, three types of two dimensional phononic crystals were considered: carbon/epoxy, carbon/polyethylene and tungsten/silicon, which correspond respectively to a moderate, strong and very strong mismatch in the mechanical properties of these materials.
High conductance 2D transport around the Hall mobility peak in electrolyte-gated rubrene crystals.
Xie, Wei; Wang, Shun; Zhang, Xin; Leighton, C; Frisbie, C Daniel
2014-12-12
We report the observation of the Hall effect at hole densities up to 6×10¹³ cm⁻² (0.3 holes/molecule) on the surface of electrolyte-gated rubrene crystals. The perplexing peak in the conductance as a function of gate voltage is confirmed to result from a maximum in mobility, which reaches 4 cm² V⁻¹ s⁻¹ at 2.5×10¹³ cm⁻². Measurements to liquid helium temperatures reveal that this peak is markedly asymmetric, with bandlike and hopping-type transport occurring on the low density side, while unconventional, likely electrostatic-disorder-affected transport dominates the high density side. Most significantly, near the mobility peak the temperature coefficient of the resistance remains positive to as low as 120 K, the low temperature resistance becomes weakly temperature dependent, and the conductance reaches within a factor of 2 of e²/h, revealing conduction unprecedentedly close to a two-dimensional metallic state. PMID:25541790
Transport of aurorally produced N/2D/ by winds in the high latitude thermosphere
NASA Technical Reports Server (NTRS)
Gerard, J.-C.; Roble, R. G.
1982-01-01
A time-dependent, two-dimensional model is developed for describing the meridional circulation of thermospheric odd nitrogen species produced in the auroral zone. The model is based on a previous model by Roble and Gary (1979) extended to upper altitude transport of the nitrogen species. Assumptions made include the existence of a steady neutral wind flowing from low to high latitudes, and an initial background due to scattered Lyman-beta and nightglow emissions. The aurora is also assumed as steady, along with a constant ion production. Predictions made using the model are compared with observations with the Atmosphere Explorer C spacecraft and rocket sounding measurements of the 5200 A distribution near the day-side polar cusp. The model requires thermospheric winds of 100-200 m/sec, flowing from day to nightside. Convective velocities near 1000 m/sec were detected by the Explorer spacecraft, as well as a day-to-nightside flow at the cusp.
Parallel Finite Element Electron-Photon Transport Analysis on 2-D Unstructured Mesh
Drumm, C.R.
1999-01-01
A computer code has been developed to solve the linear Boltzmann transport equation on an unstructured mesh of triangles, from a Pro/E model. An arbitriwy arrangement of distinct material regions is allowed. Energy dependence is handled by solving over an arbitrary number of discrete energy groups. Angular de- pendence is treated by Legendre-polynomial expansion of the particle cross sections and a discrete ordinates treatment of the particle fluence. The resulting linear system is solved in parallel with a preconditioned conjugate-gradients method. The solution method is unique, in that the space-angle dependence is solved si- multaneously, eliminating the need for the usual inner iterations. Electron cross sections are obtained from a Goudsrnit-Saunderson modifed version of the CEPXS code. A one-dimensional version of the code has also been develop@ for testing and development purposes.
Parallel FE Electron-Photon Transport Analysis on 2-D Unstructured Mesh
Drumm, C.R.; Lorenz, J.
1999-03-02
A novel solution method has been developed to solve the coupled electron-photon transport problem on an unstructured triangular mesh. Instead of tackling the first-order form of the linear Boltzmann equation, this approach is based on the second-order form in conjunction with the conventional multi-group discrete-ordinates approximation. The highly forward-peaked electron scattering is modeled with a multigroup Legendre expansion derived from the Goudsmit-Saunderson theory. The finite element method is used to treat the spatial dependence. The solution method is unique in that the space-direction dependence is solved simultaneously, eliminating the need for the conventional inner iterations, a method that is well suited for massively parallel computers.
High-resolution reactive transport: A coupled parallel hydrogeochemical model
NASA Astrophysics Data System (ADS)
Beisman, J. J.; Maxwell, R. M.; Steefel, C. I.; Sitchler, A.; Molins, S.
2013-12-01
Subsurface hydrogeochemical systems are an especially complex component of the terrestrial environment and play host to a multitude of interactions. Parameterizations of these interactions are perhaps the least understood component of terrestrial systems, presenting uncertainties in the predictive understanding of biogeochemical cycling and transport. Thorough knowledge of biogeochemical transport processes is critical to the quantification of carbon/nutrient fluxes in the subsurface, and to the development of effective contaminant remediation techniques. Here we present a coupled parallel hydrogeochemical model, ParCrunchFlow, as a tool to further our understanding of governing processes and interactions in natural hydrogeochemical systems. ParCrunchFlow is a coupling of the reactive transport simulator CrunchFlow with the hydrologic model ParFlow. CrunchFlow is a multicomponent reactive flow and transport code that can be used to simulate a range of important processes and environments, including reactive contaminant transport, chemical weathering, carbon sequestration, biogeochemical cycling, and water-rock interaction. ParFlow is a parallel, three-dimensional, variably-saturated, coupled surface-subsurface flow and transport code with the ability to simulate complex topography, geology, and heterogeneity. ParCrunchflow takes advantage of the efficient parallelism built into Parflow, allowing the numerical simulation of reactive transport processes in chemically and physically heterogeneous media at high spatial resolutions. This model provides an ability to further examine the interactions and feedbacks between biogeochemical systems and complex subsurface flow fields. In addition to the details of model construction, results will be presented that show floodplain nutrient cycling and the effects of heterogeneity on small-scale mixing reactions at the Department of Energy's Old Rifle Legacy site.
Multi-phase reactive transport theory
Lichtner, P.C.
1995-07-01
Physicochemical processes in the near-field region of a high-level waste repository may involve a diverse set of phenomena including flow of liquid and gas, gaseous diffusion, and chemical reaction of the host rock with aqueous solutions at elevated temperatures. This report develops some of the formalism for describing simultaneous multicomponent solute and heat transport in a two-phase system for partially saturated porous media. Diffusion of gaseous species is described using the Dusty Gas Model which provides for simultaneous Knudsen and Fickian diffusion in addition to Darcy flow. A new form of the Dusty Gas Model equations is derived for binary diffusion which separates the total diffusive flux into segregative and nonsegregative components. Migration of a wetting front is analyzed using the quasi-stationary state approximation to the Richards` equation. Heat-pipe phenomena are investigated for both gravity- and capillary-driven reflux of liquid water. An expression for the burnout permeability is derived for a gravity-driven heat-pipe. Finally an estimate is given for the change in porosity and permeability due to mineral dissolution which could occur in the region of condensate formation in a heat-pipe.
Impurity transport and radiated power loss estimates in NSTX using 2-d USXR arrays
NASA Astrophysics Data System (ADS)
Stutman, Dan; Finkenthal, Michael; Vero, Robert; Roquemore, Lane; Johnson, David; Kaita, Robert
2000-10-01
Large area, low capacitance, absolute photodiodes have been installed in the three ultrasoft X-ray (USXR) arrays operational on NSTX, for the beginning of the high power operation phase. In addition to bandpass filtered measurements in the USXR range, the absolute diodes enable total radiated power measurements and improve the accuracy of the absolute emissivity estimates. The position of the viewing chords with respect to the NSTX vacuum vessel has been measured using a laser pointing technique and the vignetting of the top array by in-vessel structures calibrated using an in-vessel extended light source. The Granetz-Cormack algorithm with Bessel radial functions is used to derive emissivity maps from the measured brightness profiles. The plasma emission in the spectral ranges defined by the bandpass filters on each array (0.3 μm Ti, 10 μm, 100 μm and 500 μm Be) is modeled using impurity line emission data computed with the HULLAC atomic physics package coupled to a 1-d impurity transport code. The evolution of the USXR emissivity, radiated power, and estimated impurity and plasma profiles during MHD phenomena like the Internal Reconnection Event and sawteeth, as well as emission data for ohmic, auxiliary heated and coaxial helicity injection discharges are presented.
Assessment of parametric uncertainty for groundwater reactive transport modeling,
Shi, Xiaoqing; Ye, Ming; Curtis, Gary P.; Miller, Geoffery L.; Meyer, Philip D.; Kohler, Matthias; Yabusaki, Steve; Wu, Jichun
2014-01-01
The validity of using Gaussian assumptions for model residuals in uncertainty quantification of a groundwater reactive transport model was evaluated in this study. Least squares regression methods explicitly assume Gaussian residuals, and the assumption leads to Gaussian likelihood functions, model parameters, and model predictions. While the Bayesian methods do not explicitly require the Gaussian assumption, Gaussian residuals are widely used. This paper shows that the residuals of the reactive transport model are non-Gaussian, heteroscedastic, and correlated in time; characterizing them requires using a generalized likelihood function such as the formal generalized likelihood function developed by Schoups and Vrugt (2010). For the surface complexation model considered in this study for simulating uranium reactive transport in groundwater, parametric uncertainty is quantified using the least squares regression methods and Bayesian methods with both Gaussian and formal generalized likelihood functions. While the least squares methods and Bayesian methods with Gaussian likelihood function produce similar Gaussian parameter distributions, the parameter distributions of Bayesian uncertainty quantification using the formal generalized likelihood function are non-Gaussian. In addition, predictive performance of formal generalized likelihood function is superior to that of least squares regression and Bayesian methods with Gaussian likelihood function. The Bayesian uncertainty quantification is conducted using the differential evolution adaptive metropolis (DREAM(zs)) algorithm; as a Markov chain Monte Carlo (MCMC) method, it is a robust tool for quantifying uncertainty in groundwater reactive transport models. For the surface complexation model, the regression-based local sensitivity analysis and Morris- and DREAM(ZS)-based global sensitivity analysis yield almost identical ranking of parameter importance. The uncertainty analysis may help select appropriate likelihood
Anomalous reactive transport in porous media: Experiments and modeling
NASA Astrophysics Data System (ADS)
Edery, Yaniv; Dror, Ishai; Scher, Harvey; Berkowitz, Brian
2015-05-01
We analyze dynamic behavior of chemically reactive species in a porous medium, subject to anomalous transport. In this context, we present transport experiments in a refraction-index-matched, three-dimensional, water-saturated porous medium. A pH indicator (Congo red) was used as either a conservative or a reactive tracer, depending on the tracer solution pH relative to that of the background solution. The porous medium consisted of an acrylic polymer material formed as spherical beads that have pH-buffering capacity. The magnitude of reaction during transport through the porous medium was related to the color change of the Congo red, via image analysis. Here, we focused on point injection of the tracer into a macroscopically uniform flow field containing water at a pH different from that of the injected tracer. The setup yielded measurements of the temporally evolving spatial (local-in-space) concentration field. Parallel experiments with the same tracer, but without reactions (no changes in pH), enabled identification of the transport itself to be anomalous (non-Fickian); this was quantified by a continuous time random walk (CTRW) formulation. A CTRW particle tracking model was then used to quantify the spatial and temporal migration of both the conservative and reactive tracer plumes. Model parameters related to the anomalous transport were determined from the conservative tracer experiments. An additional term accounting for chemical reaction was established solely from analysis of the reactant concentrations, and significantly, no other fitting parameters were required. The measurements and analysis emphasized the localized nature of reaction, caused by small-scale concentration fluctuations and preferential pathways. In addition, a threshold radius for pH-controlled reactive transport processes was defined under buffering conditions, which delineated the region in which reactions occurred rapidly.
Simulations of reactive transport and precipitation with smoothed particle hydrodynamics
NASA Astrophysics Data System (ADS)
Tartakovsky, Alexandre M.; Meakin, Paul; Scheibe, Timothy D.; Eichler West, Rogene M.
2007-03-01
A numerical model based on smoothed particle hydrodynamics (SPH) was developed for reactive transport and mineral precipitation in fractured and porous materials. Because of its Lagrangian particle nature, SPH has several advantages for modeling Navier-Stokes flow and reactive transport including: (1) in a Lagrangian framework there is no non-linear term in the momentum conservation equation, so that accurate solutions can be obtained for momentum dominated flows and; (2) complicated physical and chemical processes such as surface growth due to precipitation/dissolution and chemical reactions are easy to implement. In addition, SPH simulations explicitly conserve mass and linear momentum. The SPH solution of the diffusion equation with fixed and moving reactive solid-fluid boundaries was compared with analytical solutions, Lattice Boltzmann [Q. Kang, D. Zhang, P. Lichtner, I. Tsimpanogiannis, Lattice Boltzmann model for crystal growth from supersaturated solution, Geophysical Research Letters, 31 (2004) L21604] simulations and diffusion limited aggregation (DLA) [P. Meakin, Fractals, scaling and far from equilibrium. Cambridge University Press, Cambridge, UK, 1998] model simulations. To illustrate the capabilities of the model, coupled three-dimensional flow, reactive transport and precipitation in a fracture aperture with a complex geometry were simulated.
NASA Astrophysics Data System (ADS)
Moustafa, Salli; Févotte, François; Lathuilière, Bruno; Plagne, Laurent
2014-06-01
The past few years have been marked by a noticeable increase in the interest in 3D whole-core heterogeneous deterministic neutron transport solvers for reference calculations. Due to the extremely large problem sizes tackled by such solvers, they need to use adapted numerical methods and need to be efficiently implemented to take advantage of the full computing power of modern systems. As for numerical methods, one possible approach consists in iterating over resolutions of 2D and 1D MOC problems by taking advantage of prismatic geometries. The MICADO solver, developed at EDF R&D, is a parallel implementation of such a method in distributed and shared memory systems. However it is currently unable to use SIMD vectorization to leverage the full computing power of modern CPUs. In this paper, we describe our first effort to support vectorization in MICADO, typically targeting Intel© SSE CPUs. Both the 2D and 1D algorithms are vectorized, allowing for high expected speedups for the whole spatial solver. We present benchmark computations, which show nearly optimal speedups for our vectorized implementation on the TAKEDA case.
NASA Astrophysics Data System (ADS)
Kirnev, G.; Fundamenski, W.; Corrigan, G.
2007-06-01
The scrape-off layer (SOL) of the JET tokamak has been modelled using a two-dimensional plasma/neutral code, EDGE2D/NIMBUS, with variable transport coefficients, chosen according to nine candidate theories for radial heat transport in the SOL. Comparison of the radial power width on the outer divertor plates, λq, predicted by modelling and measured experimentally in L-mode and ELM-averaged H-mode at JET is presented. Transport coefficients based on classical and neo-classical ion conduction are found to offer the best agreement with experimentally measured λq magnitude and scaling with target power, upstream density and toroidal field. These results reinforce the findings of an earlier study, based on a simplified model of the SOL (Chankin 1997 Plasma Phys. Control. Fusion 39 1059), and support the earlier estimate of the power width at the entrance of the outer divertor volume in ITER, λq ap 4 mm mapped to the outer mid-plane (Fundamenski et al 2004 Nucl. Fusion 44 20).
NASA Astrophysics Data System (ADS)
Croissant, T.; Lague, D.; Davy, P.
2014-12-01
Numerical models of floodplain dynamics often use a simplified 1D description of flow hydraulics and sediment transport that cannot fully account for differential friction between vegetated banks and low friction in the main channel. Key parameters of such models are the friction coefficient and the description of the channel bathymetry which strongly influence predicted water depth and velocity, and therefore sediment transport capacity. In this study, we use a newly developed 2D hydrodynamic model, Floodos, whose efficiency is a major advantage for exploring channel morphodynamics from a flood event to millennial time scales. We evaluate the quality of Floodos predictions in the Whataroa river, New Zealand and assess the effect of a spatially distributed friction coefficient (SDFC) on long term sediment transport. Predictions from the model are compared to water depth data from a gauging station located on the Whataroa River in Southern Alps, New Zealand. The Digital Elevation Model (DEM) of the 2.5 km long studied reach is derived from a 2010 LiDAR acquisition with 2 m resolution and an interpolated bathymetry. The several large floods experienced by this river during 2010 allow us to access water depth for a wide range of possible river discharges and to retrieve the scaling between these two parameters. The high resolution DEM used has a non-negligible part of submerged bathymetry that airborne LiDAR was not able to capture. Bathymetry can be reconstructed by interpolation methods that introduce several uncertainties concerning water depth predictions. We address these uncertainties inherent to the interpolation using a simplified channel with a geometry (slope and width) similar to the Whataroa river. We then explore the effect of a SDFC on velocity pattern, water depth and sediment transport capacity and discuss its relevance on long term predictions of sediment transport and channel morphodynamics.
Kim, Young-Keun; Kim, Kyung-Soo
2014-10-15
Maritime transportation demands an accurate measurement system to track the motion of oscillating container boxes in real time. However, it is a challenge to design a sensor system that can provide both reliable and non-contact methods of 6-DOF motion measurements of a remote object for outdoor applications. In the paper, a sensor system based on two 2D laser scanners is proposed for detecting the relative 6-DOF motion of a crane load in real time. Even without implementing a camera, the proposed system can detect the motion of a remote object using four laser beam points. Because it is a laser-based sensor, the system is expected to be highly robust to sea weather conditions.
NASA Astrophysics Data System (ADS)
Kim, Young-Keun; Kim, Kyung-Soo
2014-10-01
Maritime transportation demands an accurate measurement system to track the motion of oscillating container boxes in real time. However, it is a challenge to design a sensor system that can provide both reliable and non-contact methods of 6-DOF motion measurements of a remote object for outdoor applications. In the paper, a sensor system based on two 2D laser scanners is proposed for detecting the relative 6-DOF motion of a crane load in real time. Even without implementing a camera, the proposed system can detect the motion of a remote object using four laser beam points. Because it is a laser-based sensor, the system is expected to be highly robust to sea weather conditions.
NASA Astrophysics Data System (ADS)
Zhdanov, V. M.; Stepanenko, A. A.
2016-03-01
In this paper we derive the set of general transport equations for multicomponent partially ionized reactive plasma in the presence of electric and magnetic fields taking into account the internal degrees of freedom and electronic excitation of plasma particles. Our starting point is a generalized Boltzmann equation with the collision integral in the Wang-Chang and Uhlenbeck form and a reactive collision integral. We obtain a set of conservation equations for such plasma and employ a linearized variant of Grad's moment method to derive the system of moment (or transport) equations for the plasma species nonequilibrium parameters. Full and reduced transport equations, resulting from the linearized system of moment equations, are presented, which can be used to obtain transport relations and expressions for transport coefficients of electrons and heavy plasma particles (molecules, atoms and ions) in partially ionized reactive plasma.
Analytical model of reactive transport processes with spatially variable coefficients.
Simpson, Matthew J; Morrow, Liam C
2015-05-01
Analytical solutions of partial differential equation (PDE) models describing reactive transport phenomena in saturated porous media are often used as screening tools to provide insight into contaminant fate and transport processes. While many practical modelling scenarios involve spatially variable coefficients, such as spatially variable flow velocity, v(x), or spatially variable decay rate, k(x), most analytical models deal with constant coefficients. Here we present a framework for constructing exact solutions of PDE models of reactive transport. Our approach is relevant for advection-dominant problems, and is based on a regular perturbation technique. We present a description of the solution technique for a range of one-dimensional scenarios involving constant and variable coefficients, and we show that the solutions compare well with numerical approximations. Our general approach applies to a range of initial conditions and various forms of v(x) and k(x). Instead of simply documenting specific solutions for particular cases, we present a symbolic worksheet, as supplementary material, which enables the solution to be evaluated for different choices of the initial condition, v(x) and k(x). We also discuss how the technique generalizes to apply to models of coupled multispecies reactive transport as well as higher dimensional problems. PMID:26064648
Analytical model of reactive transport processes with spatially variable coefficients
Simpson, Matthew J.; Morrow, Liam C.
2015-01-01
Analytical solutions of partial differential equation (PDE) models describing reactive transport phenomena in saturated porous media are often used as screening tools to provide insight into contaminant fate and transport processes. While many practical modelling scenarios involve spatially variable coefficients, such as spatially variable flow velocity, v(x), or spatially variable decay rate, k(x), most analytical models deal with constant coefficients. Here we present a framework for constructing exact solutions of PDE models of reactive transport. Our approach is relevant for advection-dominant problems, and is based on a regular perturbation technique. We present a description of the solution technique for a range of one-dimensional scenarios involving constant and variable coefficients, and we show that the solutions compare well with numerical approximations. Our general approach applies to a range of initial conditions and various forms of v(x) and k(x). Instead of simply documenting specific solutions for particular cases, we present a symbolic worksheet, as supplementary material, which enables the solution to be evaluated for different choices of the initial condition, v(x) and k(x). We also discuss how the technique generalizes to apply to models of coupled multispecies reactive transport as well as higher dimensional problems. PMID:26064648
Coupled inverse geochemical and microbial reactive transport models in porous media
NASA Astrophysics Data System (ADS)
Samper, J.; Yang, C.
2007-12-01
Microbial processes play a major role in controlling geochemical conditions in subsurface systems. Various laboratory and in situ experiments have been performed to evaluate the relevance of microbial processes and derive key microbial parameters. Such experiments are often interpreted by suboptimal trial-and-error curve fitting. Here we present an inverse model for coupled flow, reactive solute transport, geochemical and microbial processes which overcomes the limitations of trial-and-error methods by making data interpretation in a systematic, objective, and efficient manner. It extends the capabilities of existing inverse models which deal mostly with flow and chemically-reactive solute transport. Our inverse model relies on the microbial reactive transport code BIOCORE of Samper et al. (2006a) and improves the inverse reactive transport model INVERSE- CORE of Dai and Samper (2004) by allowing the simultaneous estimation of geochemical and microbial parameters. The inverse model has been implemented in a finite element code, INVERSE-BIOCORE2D and its capabilities have been verified and tested with a synthetic experiment involving equilibrium speciation, kinetic sorption/desorption and kinetic biodegradation reactions. Model results indicate that both chemical and microbial parameters can be estimated accurately for error-free data. Estimation errors of microbial parameters are larger than those of kinetic sorption parameters and generally increase with increasing standard deviation of data noise. Estimation error of yield coefficient is the smallest among all microbial parameter and which does not depend on data noise. The inverse model has been used also to estimate microbial parameters of a laboratory experiment involving sucrose fermentation by yeast. Inverse estimation improves significantly the fit to measured data.
Soltanian, Mohamad Reza; Ritzi, Robert W; Dai, Zhenxue; Huang, Chao Cheng
2015-03-01
Physical and chemical heterogeneities have a large impact on reactive transport in porous media. Examples of heterogeneous attributes affecting reactive mass transport are the hydraulic conductivity (K), and the equilibrium sorption distribution coefficient (Kd). This paper uses the Deng et al. (2013) conceptual model for multimodal reactive mineral facies and a Lagrangian-based stochastic theory in order to analyze the reactive solute dispersion in three-dimensional anisotropic heterogeneous porous media with hierarchical organization of reactive minerals. An example based on real field data is used to illustrate the time evolution trends of reactive solute dispersion. The results show that the correlation between the hydraulic conductivity and the equilibrium sorption distribution coefficient does have a significant effect on reactive solute dispersion. The anisotropy ratio does not have a significant effect on reactive solute dispersion. Furthermore, through a sensitivity analysis we investigate the impact of changing the mean, variance, and integral scale of K and Kd on reactive solute dispersion. PMID:25532767
Evaluating Conceptual Site Models with Multicomponent Reactive Transport Modeling
NASA Astrophysics Data System (ADS)
Dai, Z.; Heffner, D.; Price, V.; Temples, T. J.; Nicholson, T. J.
2005-05-01
Modeling ground-water flow and multicomponent reactive chemical transport is a useful approach for testing conceptual site models and assessing the design of monitoring networks. A graded approach with three conceptual site models is presented here with a field case of tetrachloroethene (PCE) transport and biodegradation near Charleston, SC. The first model assumed a one-layer homogeneous aquifer structure with semi-infinite boundary conditions, in which an analytical solution of the reactive solute transport can be obtained with BIOCHLOR (Aziz et al., 1999). Due to the over-simplification of the aquifer structure, this simulation cannot reproduce the monitoring data. In the second approach we used GMS to develop the conceptual site model, a layer-cake multi-aquifer system, and applied a numerical module (MODFLOW and RT3D within GMS) to solve the flow and reactive transport problem. The results were better than the first approach but still did not fit the plume well because the geological structures were still inadequately defined. In the third approach we developed a complex conceptual site model by interpreting log and seismic survey data with Petra and PetraSeis. We detected a major channel and a younger channel, through the PCE source area. These channels control the local ground-water flow direction and provide a preferential chemical transport pathway. Results using the third conceptual site model agree well with the monitoring concentration data. This study confirms that the bias and uncertainty from inadequate conceptual models are much larger than those introduced from an inadequate choice of model parameter values (Neuman and Wierenga, 2003; Meyer et al., 2004). Numerical modeling in this case provides key insight into the hydrogeology and geochemistry of the field site for predicting contaminant transport in the future. Finally, critical monitoring points and performance indicator parameters are selected for future monitoring to confirm system
Constraining kinetic rates of mineral reactions using reactive transport models
NASA Astrophysics Data System (ADS)
Bolton, E. W.; Wang, Z.; Ague, J.; Bercovici, D.; Cai, Z.; Karato, S.; Oristaglio, M. L.; Qiu, L.
2012-12-01
We use a reactive transport model to better understand results of experiments to obtain kinetic rates of mineral reactions in closed systems. Closed system experiments pose special challenges in that secondary minerals may form that modify the fluid composition evolution and may grow on the dissolving minerals thus armoring the surface. Even so, such closed system experiments provide critical data for what minerals would actually form in field applications and how coupled dissolution and precipitation mineral reactions are strongly linked. Comparing to experimental observations can test the reactive transport model, and the experimental observations can be better understood by comparing the results to the modeling. We apply a 0D end member of the model to understand the dissolution of single crystals of forsterite in a variety of settings (low pH, high pH, or NaHCO3 initial fluids, at 100 C and 1 bar, or 200 C and 150 bar). Depending on the initial conditions, we observe the precipitation of talc, brucite, amorphous silica, chrysotile, or magnesite, in various combinations. We compare simulation results to fluid compositions and the presence of secondary minerals experimentally sampled at various times. Insight from the simulations helped create an inverse model to extract the rates of forsterite dissolution and to create a simple forward model useful for exploring the influence of system size, secondary mineral surface areas, etc. Our reactive transport model allows secondary minerals to armor the forsterite surface, which can strongly decrease the dissolution rate as the system evolves. Tuning our model with experimentally derived rates and assuring relevant processes are included so as to reproduce experimental observations is necessary before upscaling to heterogeneous field conditions. The reactive transport model will be used for field-scale sequestration simulations and coupled with a geomechanical model that includes the influence of deformation.
Reactive transport in 3D models of irregularly fractured rock masses
NASA Astrophysics Data System (ADS)
Driesner, T.; Mindel, J. E.
2014-12-01
Reactive transport through irregularly fractured rock masses is a key phenomenon in ore-forming hydrothermal systems, geothermal systems, and many other geological processes and will affect the mechanical properties and hydraulic apertures of fractures. Realistic representations of such systems have so far been hampered by technical limitations of most hydrothermal reactive transport codes, namely the ability to represent discrete fracture networks in a porous rock matrix. We present the first three-dimensional simulation results obtained from coupling a combined finite element - finite volume scheme of the revised CSMP++ flow simulation platform (1) with the GEMIPM3K (2) chemical equilibration code. In these, we represented fracture zones as thin, porous zones of higher permeability. The simulations demonstrate the effects of fracture zone orientation relative to the pressure field and fracture zone intersections on the differential advance of reaction fronts. We outline our numerical approaches for testing and comparing the effect of various ways of representing fractures and fracture zones in irregular meshes, namely the possibility of using layers of prism elements to represent fractures of finite thickness with internally varying properties and the possibility to represent thin fractures as lower dimensional (=2D) elements. We intend to make use of the "split node" capabilities of CSMP++ (3) to maintain sharp interfaces at material boundaries in order to be able to study the transient influence of reactive flow on fracture and matrix permeability in irregularly fractured rock masses.
Validation of a coupled reactive transport code in porous media
NASA Astrophysics Data System (ADS)
Mugler, C.; Montarnal, P.; Dimier, A.
2003-04-01
The safety assessment of nuclear waste disposals needs to predict the migration of radionuclides and chemical species through a geological medium. It is therefore necessary to develop and assess qualified and validated tools which integrate both the transport mechanisms through the geological media and the chemical mechanisms governing the mobility of radionuclides. In this problem, both geochemical and hydrodynamic phenomena are tightly linked together. That is the reason why the French Nuclear Energy Agency (CEA) and the French Agency for the Management of Radioactive Wastes (ANDRA) are conjointly developping a coupled reactive transport code that solves simultaneously a geochemical model and a transport model. This code, which is part of the software project ALLIANCES, leans on the libraries of two geochemical codes solving the complex ensemble of reacting chemical species: CHESS and PHREEQC. Geochemical processes considered here include ion exchange, redox reactions, acid-base reactions, surface complexation and mineral dissolution and/or precipitation. Transport is simulated using the mixed-hybrid finite element scheme CAST3M or the finite volume scheme MT3D. All together solve Darcy's law and simulate several hydrological processes such as advection, diffusion and dispersion. The coupling algorithm is an iterative sequential algorithm. Several analytical test cases have been defined and used to validate the reactive transport code. Numerical results can be compared to analytical solutions.
NASA Astrophysics Data System (ADS)
Mani, Ramesh; Kriisa, A.
2015-03-01
Negative diagonal magneto-conductivity/resistivity is a spectacular- and thought provoking- property of driven, far-from-equilibrium, low dimensional electronic systems. The physical response of this exotic electronic state is not yet fully understood since it is rarely encountered in experiment. The microwave-radiation-induced zero-resistance state in the high mobility GaAs/AlGaAs 2D electron system is believed to be an example where negative magneto-conductivity/resistivity is responsible for the observed phenomena. Here, we examine the magneto-transport characteristics of this negative conductivity/resistivity state in the microwave photo-excited two-dimensional electron system (2DES) through a numerical solution of the associated boundary value problem. The results suggest, surprisingly, that a bare negative diagonal conductivity/resistivity state in the 2DES under photo-excitation should yield a positive diagonal resistance with a concomitant sign reversal in the Hall voltage. Transport measurements are supported by the DOE, Office of Basic Energy Sciences, Material Sciences and Engineering Division under DE-SC0001762. Additional support by the ARO under W911NF-07-01-015.
Jones, Edward H; Smith, Colin C
2005-12-01
This paper describes an investigation into non-equilibrium partitioning tracer transport and interaction with non-aqueous-phase liquid (NAPL) contaminated water-saturated porous media using a two-dimensional (2-D) physical modelling methodology. A fluorescent partitioning tracer is employed within a transparent porous model which when imaged by a CCD digital camera can provide full spatial tracer concentrations and tracer breakthrough curves. Quasi one-dimensional (1-D) benchmarking tests in models packed with various combinations of clean quartz sand and NAPL are described. These modelled residual NAPL saturations, S(n), of 0-15%. Results demonstrated that the fluorescent partitioning tracer was able to detect and quantify the presence of NAPL at low flow rates. At larger flow rates and/or higher NAPL saturations, the tracer increasingly underpredicted the NAPL volume as expected and this is attributed primarily to non-equilibrium partitioning. Despite little change in permeability, change in NAPL saturations from 4% to 8% resulted in significant NAPL saturation underestimates at the same flow rates implying coalescence of NAPL into wider separated but larger ganglia. A 2-D investigation of an idealised heterogeneous residual NAPL contaminated flow field indicated little permeability change in the NAPL contaminated zone and thus little flow bypassing, leading to reduced underpredictions of NAPL saturations than for equivalent quasi 1-D cases. This was attributed to increased 'sampling' of the NAPL by the tracer. The process is clearly visually identifiable from the experimental images. This rapid and relatively inexpensive experimental method is of value in laboratory studies of partitioning tracer behaviour in porous media; in particular, the ability to observe full field concentrations makes it valuable for the study of complex heterogeneous systems. PMID:16298415
Galián, Carmen; Manon, Florence; Dezi, Manuela; Torres, Cristina; Ebel, Christine; Lévy, Daniel; Jault, Jean-Michel
2011-01-01
Optimized protocols for achieving high-yield expression, purification and reconstitution of membrane proteins are required to study their structure and function. We previously reported high-level expression in Escherichia coli of active BmrC and BmrD proteins from Bacillus subtilis, previously named YheI and YheH. These proteins are half-transporters which belong to the ABC (ATP-Binding Cassette) superfamily and associate in vivo to form a functional transporter able to efflux drugs. In this report, high-yield purification and functional reconstitution were achieved for the heterodimer BmrC/BmrD. In contrast to other detergents more efficient for solubilizing the transporter, dodecyl-ß-D-maltoside (DDM) maintained it in a drug-sensitive and vanadate-sensitive ATPase-competent state after purification by affinity chromatography. High amounts of pure proteins were obtained which were shown either by analytical ultracentrifugation or gel filtration to form a monodisperse heterodimer in solution, which was notably stable for more than one month at 4°C. Functional reconstitution using different lipid compositions induced an 8-fold increase of the ATPase activity (kcat∼5 s−1). We further validated that the quality of the purified BmrC/BmrD heterodimer is suitable for structural analyses, as its reconstitution at high protein densities led to the formation of 2-D crystals. Electron microscopy of negatively stained crystals allowed the calculation of a projection map at 20 Å resolution revealing that BmrC/BmrD might assemble into oligomers in a lipidic environment. PMID:21602923
Galián, Carmen; Manon, Florence; Dezi, Manuela; Torres, Cristina; Ebel, Christine; Lévy, Daniel; Jault, Jean-Michel
2011-01-01
Optimized protocols for achieving high-yield expression, purification and reconstitution of membrane proteins are required to study their structure and function. We previously reported high-level expression in Escherichia coli of active BmrC and BmrD proteins from Bacillus subtilis, previously named YheI and YheH. These proteins are half-transporters which belong to the ABC (ATP-Binding Cassette) superfamily and associate in vivo to form a functional transporter able to efflux drugs. In this report, high-yield purification and functional reconstitution were achieved for the heterodimer BmrC/BmrD. In contrast to other detergents more efficient for solubilizing the transporter, dodecyl-ß-D-maltoside (DDM) maintained it in a drug-sensitive and vanadate-sensitive ATPase-competent state after purification by affinity chromatography. High amounts of pure proteins were obtained which were shown either by analytical ultracentrifugation or gel filtration to form a monodisperse heterodimer in solution, which was notably stable for more than one month at 4°C. Functional reconstitution using different lipid compositions induced an 8-fold increase of the ATPase activity (k(cat)∼5 s(-1)). We further validated that the quality of the purified BmrC/BmrD heterodimer is suitable for structural analyses, as its reconstitution at high protein densities led to the formation of 2-D crystals. Electron microscopy of negatively stained crystals allowed the calculation of a projection map at 20 Å resolution revealing that BmrC/BmrD might assemble into oligomers in a lipidic environment. PMID:21602923
Douard, Veronique; Sabbagh, Yves; Lee, Jacklyn; Patel, Chirag; Kemp, Francis W.; Bogden, John D.; Lin, Sheldon
2013-01-01
We recently discovered that chronic high fructose intake by lactating rats prevented adaptive increases in rates of active intestinal Ca2+ transport and in levels of 1,25-(OH)2D3, the active form of vitamin D. Since sufficient Ca2+ absorption is essential for skeletal growth, our discovery may explain findings that excessive consumption of sweeteners compromises bone integrity in children. We tested the hypothesis that 1,25-(OH)2D3 mediates the inhibitory effect of excessive fructose intake on active Ca2+ transport. First, compared with those fed glucose or starch, growing rats fed fructose for 4 wk had a marked reduction in intestinal Ca2+ transport rate as well as in expression of intestinal and renal Ca2+ transporters that was tightly associated with decreases in circulating levels of 1,25-(OH)2D3, bone length, and total bone ash weight but not with serum parathyroid hormone (PTH). Dietary fructose increased the expression of 24-hydroxylase (CYP24A1) and decreased that of 1α-hydroxylase (CYP27B1), suggesting that fructose might enhance the renal catabolism and impair the synthesis, respectively, of 1,25-(OH)2D3. Serum FGF23, which is secreted by osteocytes and inhibits CYP27B1 expression, was upregulated, suggesting a potential role of bone in mediating the fructose effects on 1,25-(OH)2D3 synthesis. Second, 1,25-(OH)2D3 treatment rescued the fructose effect and normalized intestinal and renal Ca2+ transporter expression. The mechanism underlying the deleterious effect of excessive fructose intake on intestinal and renal Ca2+ transporters is a reduction in serum levels of 1,25-(OH)2D3. This finding is significant because of the large amounts of fructose now consumed by Americans increasingly vulnerable to Ca2+ and vitamin D deficiency. PMID:23571713
Equilibrium, kinetic, and reactive transport models for plutonium
NASA Astrophysics Data System (ADS)
Schwantes, Jon Michael
Equilibrium, kinetic, and reactive transport models for plutonium (Pu) have been developed to help meet environmental concerns posed by past war-related and present and future peacetime nuclear technologies. A thorough review of the literature identified several hurdles that needed to be overcome in order to develop capable predictive tools for Pu. These hurdles include: (1) missing or ill-defined chemical equilibrium and kinetic constants for environmentally important Pu species; (2) no adequate conceptual model describing the formation of Pu oxy/hydroxide colloids and solids; and (3) an inability of two-phase reactive transport models to adequately simulate Pu behavior in the presence of colloids. A computer program called INVRS K was developed that integrates the geochemical modeling software of PHREEQC with a nonlinear regression routine. This program provides a tool for estimating equilibrium and kinetic constants from experimental data. INVRS K was used to regress on binding constants for Pu sorbing onto various mineral and humic surfaces. These constants enhance the thermodynamic database for Pu and improve the capability of current predictive tools. Time and temperature studies of the Pu intrinsic colloid were also conducted and results of these studies were presented here. Formation constants for the fresh and aged Pu intrinsic colloid were regressed upon using INVRS K. From these results, it was possible to develop a cohesive diagenetic model that describes the formation of Pu oxy/hydroxide colloids and solids. This model provides for the first time a means of deciphering historically unexplained observations with respect to the Pu intrinsic colloid, as well as a basis for simulating the behavior within systems containing these solids. Discussion of the development and application of reactive transport models is also presented and includes: (1) the general application of a 1-D in flow, three-phase (i.e., dissolved, solid, and colloidal), reactive
Schaffranek, Raymond W.
2004-01-01
A numerical model for simulation of surface-water integrated flow and transport in two (horizontal-space) dimensions is documented. The model solves vertically integrated forms of the equations of mass and momentum conservation and solute transport equations for heat, salt, and constituent fluxes. An equation of state for salt balance directly couples solution of the hydrodynamic and transport equations to account for the horizontal density gradient effects of salt concentrations on flow. The model can be used to simulate the hydrodynamics, transport, and water quality of well-mixed bodies of water, such as estuaries, coastal seas, harbors, lakes, rivers, and inland waterways. The finite-difference model can be applied to geographical areas bounded by any combination of closed land or open water boundaries. The simulation program accounts for sources of internal discharges (such as tributary rivers or hydraulic outfalls), tidal flats, islands, dams, and movable flow barriers or sluices. Water-quality computations can treat reactive and (or) conservative constituents simultaneously. Input requirements include bathymetric and topographic data defining land-surface elevations, time-varying water level or flow conditions at open boundaries, and hydraulic coefficients. Optional input includes the geometry of hydraulic barriers and constituent concentrations at open boundaries. Time-dependent water level, flow, and constituent-concentration data are required for model calibration and verification. Model output consists of printed reports and digital files of numerical results in forms suitable for postprocessing by graphical software programs and (or) scientific visualization packages. The model is compatible with most mainframe, workstation, mini- and micro-computer operating systems and FORTRAN compilers. This report defines the mathematical formulation and computational features of the model, explains the solution technique and related model constraints, describes the
Modeling Reactive Transport in Coupled Groundwater-Conduit Systems
NASA Astrophysics Data System (ADS)
Spiessl, S. M.; Sauter, M.; Zheng, C.; Viswanathan, H. S.
2002-05-01
Modeling reactive transport in coupled groundwater-conduit systems requires consideration of two transport time scales in the flow and transport models. Consider for example a subsurface mine consisting of a network of highly conductive shafts, drifts or ventilation raises (i.e., conduits) within the considerably less permeable ore material (i.e., matrix). In the conduits, potential contaminants can travel much more rapidly than in the background aquifer (matrix). Since conduits cannot necessarily be regarded as a continuum, double continuum models are only of limited use for simulation of contaminant transport in such coupled groundwater-conduit systems. This study utilizes a "hybrid" flow and transport model in which contaminants can in essence be transported at a slower time scale in the matrix and at a faster time scale in the conduits. The hybrid flow model uses an approach developed by Clemens et al. (1996), which is based on the modelling of flow in a discrete pipe network, coupled to a continuum representing the low-permeability inter-conduit matrix blocks. Laminar or turbulent flow can be simulated in the different pipes depending on the flow conditions in the model domain. The three-dimensional finite-difference groundwater flow model MODFLOW (Harbaugh and McDonald, 1996) is used to simulate flow in the continuum. Contaminant transport within the matrix is simulated with a continuum approach using the three-dimensional multi-species solute transport model MT3DMS (Zheng and Wang, 1999), while that in the conduit system is simulated with a one-dimensional advective transport model. As a first step for reactive transport modeling in such systems, only equilibrium reactions among multiple species are considered by coupling the hybrid transport model to a geochemical speciation package. An idealized mine network developed by Viswanathan and Sauter (2001) is used as a test problem in this study. The numerical experiment is based on reference date collected from
Fluid-rock interaction: A reactive transport approach
Steefel, C.; Maher, K.
2009-04-01
Fluid-rock interaction (or water-rock interaction, as it was more commonly known) is a subject that has evolved considerably in its scope over the years. Initially its focus was primarily on interactions between subsurface fluids of various temperatures and mostly crystalline rocks, but the scope has broadened now to include fluid interaction with all forms of subsurface materials, whether they are unconsolidated or crystalline ('fluid-solid interaction' is perhaps less euphonious). Disciplines that previously carried their own distinct names, for example, basin diagenesis, early diagenesis, metamorphic petrology, reactive contaminant transport, chemical weathering, are now considered to fall under the broader rubric of fluid-rock interaction, although certainly some of the key research questions differ depending on the environment considered. Beyond the broadening of the environments considered in the study of fluid-rock interaction, the discipline has evolved in perhaps an even more important way. The study of water-rock interaction began by focusing on geochemical interactions in the absence of transport processes, although a few notable exceptions exist (Thompson 1959; Weare et al. 1976). Moreover, these analyses began by adopting a primarily thermodynamic approach, with the implicit or explicit assumption of equilibrium between the fluid and rock. As a result, these early models were fundamentally static rather than dynamic in nature. This all changed with the seminal papers by Helgeson and his co-workers (Helgeson 1968; Helgeson et al. 1969) wherein the concept of an irreversible reaction path was formally introduced into the geochemical literature. In addition to treating the reaction network as a dynamically evolving system, the Helgeson studies introduced an approach that allowed for the consideration of a multicomponent geochemical system, with multiple minerals and species appearing as both reactants and products, at least one of which could be
Electrochemical reactivity and proton transport mechanisms in nanostructured ceria.
Ding, J; Strelcov, E; Kalinin, S V; Bassiri-Gharb, N
2016-08-26
Electrochemical reactivity and ionic transport at the nanoscale are essential in many energy applications. In this study, time-resolved Kelvin probe force microscopy (tr-KPFM) is utilized for surface potential mapping of nanostructured ceria, in both space and time domains. The fundamental mechanisms of proton injection and transport are studied as a function of environmental conditions and the presence or absence of triple phase boundaries. Finite element modeling is used to extract physical parameters from the experimental data, allowing not only quantification of the observed processes, but also decoupling of their contributions to the measured signal. The constructed phase diagrams of the parameters demonstrate a thermally activated proton injection reaction at the triple phase boundary, and two transport processes that are responsible for the low-temperature proton conductivity of nanostructured ceria. PMID:27407076
Electrochemical reactivity and proton transport mechanisms in nanostructured ceria
NASA Astrophysics Data System (ADS)
Ding, J.; Strelcov, E.; Kalinin, S. V.; Bassiri-Gharb, N.
2016-08-01
Electrochemical reactivity and ionic transport at the nanoscale are essential in many energy applications. In this study, time-resolved Kelvin probe force microscopy (tr-KPFM) is utilized for surface potential mapping of nanostructured ceria, in both space and time domains. The fundamental mechanisms of proton injection and transport are studied as a function of environmental conditions and the presence or absence of triple phase boundaries. Finite element modeling is used to extract physical parameters from the experimental data, allowing not only quantification of the observed processes, but also decoupling of their contributions to the measured signal. The constructed phase diagrams of the parameters demonstrate a thermally activated proton injection reaction at the triple phase boundary, and two transport processes that are responsible for the low-temperature proton conductivity of nanostructured ceria.
Association between amygdala reactivity and a dopamine transporter gene polymorphism.
Bergman, O; Åhs, F; Furmark, T; Appel, L; Linnman, C; Faria, V; Bani, M; Pich, E M; Bettica, P; Henningsson, S; Manuck, S B; Ferrell, R E; Nikolova, Y S; Hariri, A R; Fredrikson, M; Westberg, L; Eriksson, E
2014-01-01
Essential for detection of relevant external stimuli and for fear processing, the amygdala is under modulatory influence of dopamine (DA). The DA transporter (DAT) is of fundamental importance for the regulation of DA transmission by mediating reuptake inactivation of extracellular DA. This study examined if a common functional variable number tandem repeat polymorphism in the 3' untranslated region of the DAT gene (SLC6A3) influences amygdala function during the processing of aversive emotional stimuli. Amygdala reactivity was examined by comparing regional cerebral blood flow, measured with positron emission tomography and [(15)O]water, during exposure to angry and neutral faces, respectively, in a Swedish sample comprising 32 patients with social anxiety disorder and 17 healthy volunteers. In a separate US sample, comprising 85 healthy volunteers studied with blood oxygen level-dependent functional magnetic resonance imaging, amygdala reactivity was assessed by comparing the activity during exposure to threatening faces and neutral geometric shapes, respectively. In both the Swedish and the US sample, 9-repeat carriers displayed higher amygdala reactivity than 10-repeat homozygotes. The results suggest that this polymorphism contributes to individual variability in amygdala reactivity. PMID:25093598
Association between amygdala reactivity and a dopamine transporter gene polymorphism
Bergman, O; Åhs, F; Furmark, T; Appel, L; Linnman, C; Faria, V; Bani, M; Pich, E M; Bettica, P; Henningsson, S; Manuck, S B; Ferrell, R E; Nikolova, Y S; Hariri, A R; Fredrikson, M; Westberg, L; Eriksson, E
2014-01-01
Essential for detection of relevant external stimuli and for fear processing, the amygdala is under modulatory influence of dopamine (DA). The DA transporter (DAT) is of fundamental importance for the regulation of DA transmission by mediating reuptake inactivation of extracellular DA. This study examined if a common functional variable number tandem repeat polymorphism in the 3′ untranslated region of the DAT gene (SLC6A3) influences amygdala function during the processing of aversive emotional stimuli. Amygdala reactivity was examined by comparing regional cerebral blood flow, measured with positron emission tomography and [15O]water, during exposure to angry and neutral faces, respectively, in a Swedish sample comprising 32 patients with social anxiety disorder and 17 healthy volunteers. In a separate US sample, comprising 85 healthy volunteers studied with blood oxygen level-dependent functional magnetic resonance imaging, amygdala reactivity was assessed by comparing the activity during exposure to threatening faces and neutral geometric shapes, respectively. In both the Swedish and the US sample, 9-repeat carriers displayed higher amygdala reactivity than 10-repeat homozygotes. The results suggest that this polymorphism contributes to individual variability in amygdala reactivity. PMID:25093598
NASA Astrophysics Data System (ADS)
Poonoosamy, Jenna; Kosakowski, Georg; Van Loon, Luc R.; Mäder, Urs
2015-06-01
In the context of testing reactive transport codes and their underlying conceptual models, a simple 2D reactive transport experiment was developed. The aim was to use simple chemistry and design a reproducible and fast to conduct experiment, which is flexible enough to include several process couplings: advective-diffusive transport of solutes, effect of liquid phase density on advective transport, and kinetically controlled dissolution/precipitation reactions causing porosity changes. A small tank was filled with a reactive layer of strontium sulfate (SrSO4) of two different grain sizes, sandwiched between two layers of essentially non-reacting quartz sand (SiO2). A highly concentrated solution of barium chloride was injected to create an asymmetric flow field. Once the barium chloride reached the reactive layer, it forced the transformation of strontium sulfate into barium sulfate (BaSO4). Due to the higher molar volume of barium sulfate, its precipitation caused a decrease of porosity and lowered the permeability. Changes in the flow field were observed with help of dye tracer tests. The experiments were modelled using the reactive transport code OpenGeosys-GEM. Tests with non-reactive tracers performed prior to barium chloride injection, as well as the density-driven flow (due to the high concentration of barium chloride solution), could be well reproduced by the numerical model. To reproduce the mineral bulk transformation with time, two populations of strontium sulfate grains with different kinetic rates of dissolution were applied. However, a default porosity permeability relationship was unable to account for measured pressure changes. Post mortem analysis of the strontium sulfate reactive medium provided useful information on the chemical and structural changes occurring at the pore scale at the interface that were considered in our model to reproduce the pressure evolution with time.
Poonoosamy, Jenna; Kosakowski, Georg; Van Loon, Luc R; Mäder, Urs
2015-01-01
In the context of testing reactive transport codes and their underlying conceptual models, a simple 2D reactive transport experiment was developed. The aim was to use simple chemistry and design a reproducible and fast to conduct experiment, which is flexible enough to include several process couplings: advective-diffusive transport of solutes, effect of liquid phase density on advective transport, and kinetically controlled dissolution/precipitation reactions causing porosity changes. A small tank was filled with a reactive layer of strontium sulfate (SrSO4) of two different grain sizes, sandwiched between two layers of essentially non-reacting quartz sand (SiO2). A highly concentrated solution of barium chloride was injected to create an asymmetric flow field. Once the barium chloride reached the reactive layer, it forced the transformation of strontium sulfate into barium sulfate (BaSO4). Due to the higher molar volume of barium sulfate, its precipitation caused a decrease of porosity and lowered the permeability. Changes in the flow field were observed with help of dye tracer tests. The experiments were modelled using the reactive transport code OpenGeosys-GEM. Tests with non-reactive tracers performed prior to barium chloride injection, as well as the density-driven flow (due to the high concentration of barium chloride solution), could be well reproduced by the numerical model. To reproduce the mineral bulk transformation with time, two populations of strontium sulfate grains with different kinetic rates of dissolution were applied. However, a default porosity permeability relationship was unable to account for measured pressure changes. Post mortem analysis of the strontium sulfate reactive medium provided useful information on the chemical and structural changes occurring at the pore scale at the interface that were considered in our model to reproduce the pressure evolution with time. PMID:25805363
NASA Astrophysics Data System (ADS)
Fakhreddine, Sarah; Lee, Jonghyun; Kitanidis, Peter K.; Fendorf, Scott; Rolle, Massimo
2016-02-01
The spatial distribution of reactive minerals in the subsurface is often a primary factor controlling the fate and transport of contaminants in groundwater systems. However, direct measurement and estimation of heterogeneously distributed minerals are often costly and difficult to obtain. While previous studies have shown the utility of using hydrologic measurements combined with inverse modeling techniques for tomography of physical properties including hydraulic conductivity, these methods have seldom been used to image reactive geochemical heterogeneities. In this study, we focus on As-bearing reactive minerals as aquifer contaminants. We use synthetic applications to demonstrate the ability of inverse modeling techniques combined with mechanistic reactive transport models to image reactive mineral lenses in the subsurface and quantify estimation error using indirect, commonly measured groundwater parameters. Specifically, we simulate the mobilization of arsenic via kinetic oxidative dissolution of As-bearing pyrite due to dissolved oxygen in the ambient groundwater, which is an important mechanism for arsenic release in groundwater both under natural conditions and engineering applications such as managed aquifer recharge and recovery operations. The modeling investigation is carried out at various scales and considers different flow-through domains including (i) a 1D lab-scale column (80 cm), (ii) a 2D lab-scale setup (60 cm × 30 cm) and (iii) a 2D field-scale domain (20 m × 4 m). In these setups, synthetic dissolved oxygen data and forward reactive transport simulations are used to image the spatial distribution of As-bearing pyrite using the Principal Component Geostatistical Approach (PCGA) for inverse modeling.
Expanding the Role of Reactive Transport Modeling in Biogeochemical Sciences
NASA Astrophysics Data System (ADS)
Li, Li; Maher, Katherine M.; Navarre-Sitchler, Alexis
2014-09-01
Earth systems are complex due to the intimate coupling of physical, chemical, and biological processes in the subsurface. Field observation and data analysis have provided significant insights into the coupling of these processes. However, mechanistic understanding often requires advanced modeling tools to quantify the role of individual processes while maintaining the process coupling that determines the overall system behavior. As a result, reactive transport modeling (RTM) has been used extensively to interrogate complex subsurface processes relevant to energy and the environment. Existing work has shown the significant research and educational advantages of RTM in elucidating mechanisms, integrating large data sets, testing hypotheses, and guiding the stewardship and management of water and energy resources.
Representing Microbial Processes in Environmental Reactive Transport Models
NASA Astrophysics Data System (ADS)
van Cappellen, P.
2009-04-01
The activities of microorganisms profoundly impact the chemical structure and biogeochemical dynamics of surface and subsurface environments. In the context of reactive transport modeling, a major challenge is to derive, calibrate and validate rate expressions for microbially-mediated reaction processes. This challenge is best met by combining field observations, laboratory experiments and theory. In my presentation, I will illustrate such an integrated approach for the case of microbial respiration in aquatic sediments. Topics that will be dealt with are model consistency, interpretation of experimental data, bioenergetics, transient behavior and model performance.
Representing Microbial Processes in Environmental Reactive Transport Models
NASA Astrophysics Data System (ADS)
van Cappellen, P.
2009-04-01
Microorganisms play a key role in the biogeochemical functioning of the earth's surface and shallow subsurface. In the context of reactive transport modeling, a major challenge is to derive, parameterize, calibrate and verify mathematical expressions for microbially-mediated reactions in the environmental. This is best achieved by combining field observations, laboratory experiments, theoretical principles and modeling. Here, I will illustrate such an integrated approach for the case of microbial respiration processes in aquatic sediments. Important issues that will be covered include experimental design, model consistency and performance, as well as the bioenergetics and transient behavior of geomicrobial reaction systems.
Modeling biogechemical reactive transport in a fracture zone
Molinero, Jorge; Samper, Javier; Yang, Chan Bing, and Zhang, Guoxiang; Guoxiang, Zhang
2005-01-14
A coupled model of groundwater flow, reactive solute transport and microbial processes for a fracture zone of the Aspo site at Sweden is presented. This is the model of the so-called Redox Zone Experiment aimed at evaluating the effects of tunnel construction on the geochemical conditions prevailing in a fracture granite. It is found that a model accounting for microbially-mediated geochemical processes is able to reproduce the unexpected measured increasing trends of dissolved sulfate and bicarbonate. The model is also useful for testing hypotheses regarding the role of microbial processes and evaluating the sensitivity of model results to changes in biochemical parameters.
NASA Astrophysics Data System (ADS)
Tsai, C. H.; Yeh, G. T.
2015-12-01
In this investigation, a coupled model of multiphase flow, reactive biogeochemical transport, thermal transport and geo-mechanics in subsurface media is presented. It iteratively solves the mass conservation equation for fluid flow, thermal transport equation for temperature, reactive biogeochemical transport equations for concentration distributions, and solid momentum equation for displacement with successive linearization algorithm. With species-based equations of state, density of a phase in the system is obtained by summing up concentrations of all species. This circumvents the problem of having to use empirical functions. Moreover, reaction rates of all species are incorporated in mass conservation equation for fluid flow. Formation enthalpy of all species is included in the law of energy conservation as a source-sink term. Finite element methods are used to discretize the governing equations. Numerical experiments are presented to examine the accuracy and robustness of the proposed model. The results demonstrate the feasibility and capability of present model in subsurface media.
NASA Astrophysics Data System (ADS)
Peters, C. A.; Deng, H.; Guo, B.; Fitts, J. P.
2014-12-01
Carbonate minerals are common in sedimentary rocks including in formations that serve as caprock seals. These formations are intended to stop migration of injected fluids, such as CO2 in the context of geologic carbon sequestration, ensuring permanent isolation from the atmosphere. Fractures in caprocks may allow injected CO2 and pressurized brine to escape. If the caprock contains substantial amounts of carbonates, flow of acidified fluids may cause substantial mineral dissolution which would increase the leakiness over time. Our research seeks to understand this process with particular attention to the evolution of fracture geometry and the implications for flow permeability. Our work combines high-pressure core flow experiments, x-ray imaging methods, reactive transport modeling, and computational fluid dynamics simulations. We have found that fracture permeability can increase substantially as a result of calcite dissolution. However, the extent of permeability increase is affected by complex alterations in fracture geometry. Newly-formed surface roughness and microporosity diminishes flow relative to what would be predicted by conventional practical models such as the local cubic law model. In contrast, channelization could lead to higher-than-expected flow rates because such fractures would stabilize open flow paths against geomechanical closure forces. Modeling these processes requires fine-scale 2D, if not 3D, reactive transport flow models that simulate not only the increase in fracture aperture but also the evolution in fracture geometry. Development of computationally-tractable reactive transport models that accurately predict reaction-induced changes in fracture permeability is an ongoing research priority in our lab.
Reactive transport studies at the Raymond Field Site
Freifeld, B.; Karasaki, K.; Solbau, R.; Cohen, A.
1995-12-01
To ensure the safety of a nuclear waste repository, an understanding of the transport of radionuclides from the repository nearfield to the biosphere is necessary. At the Raymond Field Site, in Raymond, California, tracer tests are being conducted to test characterization methods for fractured media and to evaluate the equipment and tracers that will be used for Yucca Mountain`s fracture characterization. Recent tracer tests at Raymond have used reactive cations to demonstrate transport with sorption. A convective-dispersive model was used to simulate a two-well recirculating test with reasonable results. However, when the same model was used to simulate a radially convergent tracer test, the model poorly predicted the actual test data.
Kraidith, Kamonshanok; Svasti, Saovaros; Teerapornpuntakit, Jarinthorn; Vadolas, Jim; Chaimana, Rattana; Lapmanee, Sarawut; Suntornsaratoon, Panan; Krishnamra, Nateetip; Fucharoen, Suthat; Charoenphandhu, Narattaphol
2016-07-01
Previously, β-thalassemia, an inherited anemic disorder with iron overload caused by loss-of-function mutation of β-globin gene, has been reported to induce osteopenia and impaired whole body calcium metabolism, but the pathogenesis of aberrant calcium homeostasis remains elusive. Herein, we investigated how β-thalassemia impaired intestinal calcium absorption and whether it could be restored by administration of 1,25-dihydroxyvitamin D3 [1,25(OH)2D3] or hepcidin, the latter of which was the liver-derived antagonist of intestinal iron absorption. The results showed that, in hemizygous β-globin knockout (BKO) mice, the duodenal calcium transport was lower than that in wild-type littermates, and severity was especially pronounced in female mice. Both active and passive duodenal calcium fluxes in BKO mice were found to be less than those in normal mice. This impaired calcium transport could be restored by 7-day 1,25(OH)2D3 treatment. The 1,25(OH)2D3-induced calcium transport was diminished by inhibitors of calcium transporters, e.g., L-type calcium channel, NCX1, and PMCA1b, as well as vesicular transport inhibitors. Interestingly, the duodenal calcium transport exhibited an inverse correlation with transepithelial iron transport, which was markedly enhanced in thalassemic mice. Thus, 3-day subcutaneous hepcidin injection and acute direct hepcidin exposure in the Ussing chamber were capable of restoring the thalassemia-associated impairment of calcium transport; however, the positive effect of hepcidin on calcium transport was completely blocked by proteasome inhibitors MG132 and bortezomib. In conclusion, both 1,25(OH)2D3 and hepcidin could be used to alleviate the β-thalassemia-associated impairment of calcium absorption. Therefore, our study has shed light on the development of a treatment strategy to rescue calcium dysregulation in β-thalassemia. PMID:27245334
Observation of a Reactive Rainbow in F + CH3D → CH2D(v = 0) + HF(v = 3)?
Pan, Huilin; Liu, Kopin
2016-09-01
Rainbow structures in the scattering angular distribution play an important role in deepening our understanding about the elastic and rotationally inelastic collisions of atoms/molecules. Reported here is the discovery of a rainbow in a chemical reaction. At Ec = 4.3 kcal mol(-1) one of the correlated product pairs in the F + CH3D reaction, (vHF, vCH2D) = (3, 00), displays a distinct bulge in angular distribution. We showed that the bulge originates predominantly from the low-j states of the HF(v = 3) products. Heuristic considerations led us to propose that such a bulge could be regarded as a signature for rainbow scattering. The underlying mechanism for its occurrence in this nearly thermoneutral product pair is ascribed to a delicate interplay of the attractive and repulsive parts of interactions in the vicinity of the transition state. In a sense, the situation bears striking similarity to the more familiar elastic rainbow, thus coined "reactive rainbow". PMID:27509923
Uranium transport in a crushed granodiorite: Experiments and reactive transport modeling
Dittrich, T. M.; Reimus, P. W.
2015-02-12
The primary objective of this study was to develop and demonstrate an experimental method to refine and better parameterize process models for reactive contaminant transport in aqueous subsurface environments and to reduce conservatism in such models without attempting to fully describe the geochemical system.
End-Member Formulation of Solid Solutions and Reactive Transport
Lichtner, Peter C.
2015-09-01
A model for incorporating solid solutions into reactive transport equations is presented based on an end-member representation. Reactive transport equations are solved directly for the composition and bulk concentration of the solid solution. Reactions of a solid solution with an aqueous solution are formulated in terms of an overall stoichiometric reaction corresponding to a time-varying composition and exchange reactions, equivalent to reaction end-members. Reaction rates are treated kinetically using a transition state rate law for the overall reaction and a pseudo-kinetic rate law for exchange reactions. The composition of the solid solution at the onset of precipitation is assumed to correspond to the least soluble composition, equivalent to the composition at equilibrium. The stoichiometric saturation determines if the solid solution is super-saturated with respect to the aqueous solution. The method is implemented for a simple prototype batch reactor using Mathematica for a binary solid solution. Finally, the sensitivity of the results on the kinetic rate constant for a binary solid solution is investigated for reaction of an initially stoichiometric solid phase with an undersaturated aqueous solution.
Conservative and reactive solute transport in constructed wetlands
Keefe, S.H.; Barber, L.B.; Runkel, R.L.; Ryan, J.N.; McKnight, Diane M.; Wass, R.D.
2004-01-01
The transport of bromide, a conservative tracer, and rhodamine WT (RWT), a photodegrading tracer, was evaluated in three wastewater-dependent wetlands near Phoenix, Arizona, using a solute transport model with transient storage. Coupled sodium bromide and RWT tracer tests were performed to establish conservative transport and reactive parameters in constructed wetlands with water losses ranging from (1) relatively impermeable (15%), (2) moderately leaky (45%), and (3) significantly leaky (76%). RWT first-order photolysis rates and sorption coefficients were determined from independent field and laboratory experiments. Individual wetland hydraulic profiles influenced the extent of transient storage interaction in stagnant water areas and consequently RWT removal. Solute mixing and transient storage interaction occurred in the impermeable wetland, resulting in 21% RWT mass loss from main channel and storage zone photolysis (10%) and sorption (11%) reactions. Advection and dispersion governed solute transport in the leaky wetland, limiting RWT photolysis removal (1.2%) and favoring main channel sorption (3.6%). The moderately leaky wetland contained islands parallel to flow, producing channel flow and minimizing RWT losses (1.6%).
Treatment of reactive interfaces in pore-scale reactive transport with the phase-field method
NASA Astrophysics Data System (ADS)
Huber, C.; Di Palma, P. R.
2014-12-01
The two major challenges for continuum reactive transport models are the treatment of interfaces between different phases (multi-fluids like DNAPL-water, or solid-fluid) and the ability to model transient chemical gradients at the pore-scale. Pore-scale models allow us to deal naturally with chemical gradients at the discrete scale and they generally consider interfaces as boundary conditions that satisfy a local, but modified, mass balance equation. In other word grains do not take part in the mass balance of chemical species besides providing a boundary condition for the fluid. For instance, heterogeneous reactions at solid-fluid boundaries are framed as a balance between incoming chemical flux and reactions. Due to complex topology of interfaces in natural porous media, the treatment of heterogeneous reactions depends on the orientation of the interface and therefore requires a special care. It can become complicated and tedious especially when interfaces are allowed to evolve with time. Approaches such as the enthalpy method, which was developed for solving moving interfaces during melting processes, offer the advantage of a treatment that is independent of the shape of the moving interface. Similar methods have been used for modeling multiphase flows with diffuse interface successfully. Here, we expand on these approaches and introduce a phase-field approach to introduce heterogeneous reactions in single and multiphase reactive flows at the pore-scale. Mass conservation is solved in each phase and we introduce interface conditions as a source/sink term in the conservation equation rather than a boundary condition. The advantages are that the method becomes independent of the (time-dependent) topology of the interface and automatically enforces local mass conservation between the different constituents of the domain. We show validations of the model and applications to multispecies reactive transport, isotope fractionation during calcite growth and finally
NASA Astrophysics Data System (ADS)
Meheust, Y.; Turuban, R.; Jimenez-Martinez, J.; De Anna, P.; Tabuteau, H.; Le Borgne, T.
2014-12-01
Pore scale characterization of flow velocities and concentration spatial distributions is a key to understanding non-Fickian transport and mixing in porous media. We present a millifluidic setup aimed at investigating those processes in transparent porous media, at the pore scale. The porous media are quasi-2D, consisting of a Hele-Shaw cell containing cylindrical grains. They are made by soft lithography from a numerical model and provide full control on the geometry (medium porosity, permeability and heterogeneity). The setup allows for the study of primary drainage/imbibition, or the joint continuous injection of two fluids (e. g. water and air). A camera records the distributions of fluid phases, the position of solid tracers, and spatially-resolved images of light emissions inside the flow cell. The pore scale velocity field is thus measured from particle tracking, while pore scale concentration fields are measured accurately in passive transport experiments, using fluorescein; both continuous injection and finite volume solute injections can be achieved. Using two chemo-luminescent liquids, the reaction of which produces photons in addition to the reaction product, we are also able to study the local production rate of the reaction product as the reactive liquids flow through the system [1]. Pressure drops across the medium are also measured. This complete characterization (phase distributions, velocity and concentration fields, pressure drops) of the system allows to explain non-Fickian behaviors and test models that upscale transport and mixing properties from pore scale data. As examples, we shall discuss the upscaling of transport from the knowledge of Lagrangian velocities and the relationships between conservative and reactive transport under mixing-limited conditions (very large Damkhöler number). Other applications include the prediction of the mixing rate from the sole knowledge of the flow stretching [2], and the characterization of mixing by
Reactive transport modeling has been conducted to describe the performance of the permeable reactive barrier at the Coast Guard Support Center near Elizabeth City, NC. The reactive barrier was installed to treat groundwater contaminated by hexavalent chromium and chlorinated org...
Modelling reactive transport in a phosphogypsum dump, Venezia, Italia
NASA Astrophysics Data System (ADS)
Calcara, Massimo; Borgia, Andrea; Cattaneo, Laura; Bartolo, Sergio; Clemente, Gianni; Glauco Amoroso, Carlo; Lo Re, Fabio; Tozzato, Elena
2013-04-01
We develop a reactive-transport porous media flow model for a phosphogypsum dump located on the intertidal deposits of the Venetian Lagoon: 1. we construct a complex conceptual and geologic model from field data using the GMS™ graphical user interface; 2. the geological model is mapped onto a rectangular MODFLOW grid; 3. using the TMT2 FORTRAN90 code we translate this grid into the MESH, INCON and GENER input files for the TOUGH2 series of codes; 4. we run TOUGH-REACT to model flow and reactive transport in the dump and the sediments below it. The model includes 3 different dump materials (phosphogypsum, bituminous and hazardous wastes) with the pores saturated by specific fluids. The sediments below the dump are formed by an intertidal sequence of calcareous sands and silts, in addition to clays and organic deposits, all of which are initially saturated with lagoon salty waters. The recharge rain-water dilutes the dump fluids. In turn, the percolates from the dump react with the underlying sediments and the sea water that saturates them. Simulation results have been compared with chemical sampled analyses. In fact, in spite of the simplicity of our model we are able to show how the pH becomes neutral at a short distance below the dump, a fact observed during aquifer monitoring. The spatial and temporal evolution of dissolution and precipitation reactions occur in our model much alike reality. Mobility of some elements, such as divalent iron, are reduced by specific and concurrent conditions of pH from near-neutrality to moderately high values and positive redox potential; opposite conditions favour mobility of potentially toxic metals such as Cr, As Cd and Pb. Vertical movement are predominant. Trend should be therefore heavily influenced by pH and Eh values. If conditions are favourable to mobility, concentration of these substances in the bottom strata could be high. However, simulation suggest that the sediments tend to reduce the transport potential of
The input variables for a numerical model of reactive solute transport in groundwater include both transport parameters, such as hydraulic conductivity and infiltration, and reaction parameters that describe the important chemical and biological processes in the system. These pa...
Nonlocal reactive transport with physical, chemical, and biological heterogeneity
NASA Astrophysics Data System (ADS)
Hu, Bill X.; Cushman, John H.; Deng, Fei-Wen
When a natural porous medium is viewed from an eulerian perspective, incomplete characterization of the hydraulic conductivity, chemical reactivity, and biological activity leads to nonlocal constitutive theories, irrespective of whether the medium has evolving heterogeneity with fluctuations over all scales. Within this framework a constitutive theory involving nonlocal dispersive and convective fluxes and nonlocal sources/sinks is developed for chemicals undergoing random linear nonequilibrium reactions and random equilibrium first-order decay in a random conductivity field. The resulting transport equations are solved exactly in Fourier-Laplace space and then numerically inverted to real space. Mean concentration contours and various spatial moments are presented graphically for several covariance structures. 1997 Published by Elsevier Science Ltd. All rights reserved
Hybrid Models of Reactive Transport in Porous and Fractured Media
Battiato, Ilenia; Tartakovsky, Daniel M.; Tartakovsky, Alexandre M.; Scheibe, Timothy D.
2011-02-02
Darcy-scale models of flow and transport in porous media often fail to describe experimentally observed phenomena, while their pore-scale counterparts are accu- rate but can be computationally prohibitive. Most numerical multi-scale models, which seek to combine these two descriptions, require empirical closures and/or assumptions on the behavior of pore-scale quantities at the continuum (Darcy) scale. We present a general formulation of an iterative hybrid numerical method that links these two scales without resorting to such approximations. The algorithm treats the fluxes exchanged at the internal boundaries between the pore- and continuum-scale domains as unknown, and allows for iteratively determined boundary conditions to be applied at the pore-scale in order to guarantee their continuity. While the algorithm proposed is general, we use it to model Taylor dispersion in a fracture with chemically reactive walls. Results show significant improvement upon standard continuum-scale formulations.
Modeling reactive geochemical transport of concentrated aqueous solutions
NASA Astrophysics Data System (ADS)
Zhang, Guoxiang; Zheng, Zuoping; Wan, Jiamin
2005-02-01
Aqueous solutions with ionic strength larger than 1 M are usually considered concentrated aqueous solutions. These solutions can be found in some natural systems and are also industrially produced and released into accessible natural environments, and as such, they pose a big environmental problem. Concentrated aqueous solutions have unique thermodynamic and physical properties. They are usually strongly acidic or strongly alkaline, with the ionic strength possibly reaching 30 M or higher. Chemical components in such solutions are incompletely dissociated. The thermodynamic activities of both ionic and molecular species in these solutions are determined by the ionic interactions. In geological media the problem is further complicated by the interactions between the solutions and sediments and rocks. The chemical composition of concentrated aqueous solutions when migrating through the geological media may be drastically altered by these strong fluid-rock interactions. To effectively model reactive transport of concentrated aqueous solutions, we must take into account the ionic interactions. For this purpose we substantially extended an existing reactive transport code, BIO-CORE2D©, by incorporating a Pitzer ion interaction model to calculate the ionic activity. In the present paper, the model and two test cases of the model are briefly introduced. We also simulate a laboratory column experiment in which the leakage of highly alkaline waste fluid stored at Hanford (a U.S. Department of Energy site, located in Washington State) was studied. Our simulation captures the measured pH evolution and indicates that all the reactions controlling the pH evolution, including cation exchanges and mineral dissolution/precipitation, are coupled.
Zhang, Guoxiang; Zheng, Zuoping; Wan, Jiamin
2004-01-28
Concentrated aqueous solutions (CAS) have unique thermodynamic and physical properties. Chemical components in CAS are incompletely dissociated, especially those containing divalent or polyvalent ions. The problem is further complicated by the interaction between CAS flow processes and the naturally heterogeneous sediments. As the CAS migrates through the porous media, the composition may be altered subject to fluid-rock interactions. To effectively model reactive transport of CAS, we must take into account ion-interaction. A combination of the Pitzer ion-interaction and the ion-association model would be an appropriate way to deal with multiple-component systems if the Pitzer' parameters and thermodynamic data of dissolved components and the related minerals are available. To quantify the complicated coupling of CAS flow and transport, as well as the involved chemical reactions in natural and engineered systems, we have substantially extended an existing reactive biogeochemical transport code, BIO-CORE{sup 2D}{copyright}, by incorporating a comprehensive Pitzer ion-interaction model. In the present paper, the model, and two test cases against measured data were briefly introduced. Finally we present an application to simulate a laboratory column experiment studying the leakage of the high alkaline waste fluid stored in Hanford (a site of the U.S. Department of Energy, located in Washington State, USA). With the Pitzer ion-interaction ionic activity model, our simulation captures measured pH evolution. The simulation indicates that all the reactions controlling the pH evolution, including cation exchanges, mineral precipitation and dissolution, are coupled.
Livnat-Levanon, Nurit; I Gilson, Amy; Ben-Tal, Nir; Lewinson, Oded
2016-01-01
ABC transporters comprise a large and ubiquitous family of proteins. From bacteria to man they translocate solutes at the expense of ATP hydrolysis. Unlike other enzymes that use ATP as an energy source, ABC transporters are notorious for having high levels of basal ATPase activity: they hydrolyze ATP also in the absence of their substrate. It is unknown what are the effects of such prolonged and constant activity on the stability and function of ABC transporters or any other enzyme. Here we report that prolonged ATP hydrolysis is beneficial to the ABC transporter BtuC2D2. Using ATPase assays, surface plasmon resonance interaction experiments, and transport assays we observe that the constantly active transporter remains stable and functional for much longer than the idle one. Remarkably, during extended activity the transporter undergoes a slow conformational change (hysteresis) and gradually attains a hyperactive state in which it is more active than it was to begin with. This phenomenon is different from stabilization of enzymes by ligand binding: the hyperactive state is only reached through ATP hydrolysis, and not ATP binding. BtuC2D2 displays a strong conformational memory for this excited state, and takes hours to return to its basal state after catalysis terminates. PMID:26905293
Livnat-Levanon, Nurit; I. Gilson, Amy; Ben-Tal, Nir; Lewinson, Oded
2016-01-01
ABC transporters comprise a large and ubiquitous family of proteins. From bacteria to man they translocate solutes at the expense of ATP hydrolysis. Unlike other enzymes that use ATP as an energy source, ABC transporters are notorious for having high levels of basal ATPase activity: they hydrolyze ATP also in the absence of their substrate. It is unknown what are the effects of such prolonged and constant activity on the stability and function of ABC transporters or any other enzyme. Here we report that prolonged ATP hydrolysis is beneficial to the ABC transporter BtuC2D2. Using ATPase assays, surface plasmon resonance interaction experiments, and transport assays we observe that the constantly active transporter remains stable and functional for much longer than the idle one. Remarkably, during extended activity the transporter undergoes a slow conformational change (hysteresis) and gradually attains a hyperactive state in which it is more active than it was to begin with. This phenomenon is different from stabilization of enzymes by ligand binding: the hyperactive state is only reached through ATP hydrolysis, and not ATP binding. BtuC2D2 displays a strong conformational memory for this excited state, and takes hours to return to its basal state after catalysis terminates. PMID:26905293
Modeling bimolecular irreversible reactive transport in porous media
NASA Astrophysics Data System (ADS)
Guadagnini, A.; Sanchez-Vila, X.; Fernandez-Garcia, D.
2010-12-01
We studied an irreversible bi-molecular reactive transport experiment performed by Gramling et al. [2002]. In this experiment, colorimetric reactions between CuSO4 and EDTA4- were measured in a laboratory column filled with cryolite. After pre-saturating the system with EDTA4- (denoted as species B), CuSO4 (denoted as A) was injected as a step input. Mixing of the injected species and the reaction region where the product CuEDTA4- (denoted as C) formed were measured and concentration profiles of species A, B, and C were offered at four observation times. The concentration of total product generated was measured as a function of displaced pore volumes. The authors then found that their observations could not be properly interpreted with an advection dispersion reaction equation (ADRE) assuming that the reaction was instantaneous, the actual measured total reaction rate being lower than predictions for all times. Data have been recently well reproduced by Edery et al. [2009, 2010] by means of a particle tracking approach in a Continuous Time Random Walk framework. These and other authors have questioned the use of partial differential equation (PDE) approaches to quantify reactive transport, because of the difficulty in capturing local scale mixing and reaction. Here, we interpret these experiments by means of a continuum-scale model based on the ADRE. Our modeling approach is based on the idea that micro-scale heterogeneity of the pore space causes the reactive solutes to experience differential diffusion. The latter develops on different time scales so that reactants cannot interact instantaneously and are controlled by mass transfer between regions associated with different pore velocities. We assume that the effects of incomplete mixing at the pore-scale can be embedded in a first-order kinetic reaction term and show that this model allows quantitative interpretation of the experiments in terms of both reaction product profiles and time-dependent global
Modeling Biodegradation and Reactive Transport: Analytical and Numerical Models
Sun, Y; Glascoe, L
2005-06-09
The computational modeling of the biodegradation of contaminated groundwater systems accounting for biochemical reactions coupled to contaminant transport is a valuable tool for both the field engineer/planner with limited computational resources and the expert computational researcher less constrained by time and computer power. There exists several analytical and numerical computer models that have been and are being developed to cover the practical needs put forth by users to fulfill this spectrum of computational demands. Generally, analytical models provide rapid and convenient screening tools running on very limited computational power, while numerical models can provide more detailed information with consequent requirements of greater computational time and effort. While these analytical and numerical computer models can provide accurate and adequate information to produce defensible remediation strategies, decisions based on inadequate modeling output or on over-analysis can have costly and risky consequences. In this chapter we consider both analytical and numerical modeling approaches to biodegradation and reactive transport. Both approaches are discussed and analyzed in terms of achieving bioremediation goals, recognizing that there is always a tradeoff between computational cost and the resolution of simulated systems.
Radial reactive solute transport in an aquifer-aquitard system
NASA Astrophysics Data System (ADS)
Wang, Quanrong; Zhan, Hongbin
2013-11-01
Radial reactive transport is investigated in an aquifer-aquitard system considering the important processes such as advection, radial and vertical dispersions for the aquifer, vertical advection and dispersion for the aquitards, and first-order biodegradation or radioactive decay. We solved the coupled governing equations of transport in the aquifer and the aquitards by honoring the continuity of concentration and mass flux across the aquifer-aquitard interfaces and recognizing the concentration variation along the aquifer thickness. This effort improved the averaged-approximation (AA) model, which dealt with radial dispersion in an aquifer-aquitard system by excluding the aquitard advection. To compare with our new solution, we expanded the AA model by including the aquitard advection. The expanded AA model considerably overestimated the mass in the upper aquitard when an upward advection existed there. The rates of mass change in the upper aquitard from the new solution and the AA model solution increased with time following sub-linear fashions. The times corresponding to the peak values of the residence time distributions for the AA model, the expanded AA model, and the new model were almost the same. The residence time distributions seemed to follow the Maxwell-Boltzmann distribution closely when plotting the time in logarithmic scale. In addition, we developed a finite-element COMSOL Multiphysics simulation of the problem, and found that the COMSOL solution agreed with the new solution well.
NASA Astrophysics Data System (ADS)
Schäfer, Dirk; Schäfer, Wolfgang; Kinzelbach, Wolfgang
1998-05-01
The reactive transport model TBC (transport, biochemistry, and chemistry) numerically solves the equations for reactive transport in three-dimensional saturated groundwater flow. A finite element approximation and a standard Galerkin method are used. Solute transport is coupled to microbially mediated organic carbon degradation. Microbial growth is assumed to follow Monod-type kinetics. Substrate consumption and release of metabolic products is coupled to microbial growth via yield coefficients and stoichiometric relations. Additionally, the effects of microbial activity on selected inorganic chemical species in the aquifer can be considered. TBC allows the user to specify a wide range of possible biochemical and chemical reactions in the input file. This makes TBC a powerful and flexible simulation tool. It was developed to simulate reactive processes related to in situ bioremediation, but further fields of application are laboratory column studies on redox processes coupled to organic carbon degradation, field cases of intrinsic biodegradation, and early diagenetic processes in sediments.
NASA Astrophysics Data System (ADS)
Barreteau, C.; Michon, B.; Besnard, C.; Giannini, E.
2016-06-01
Silicon and Germanium monopnictides SiP, SiAs, GeP and GeAs form a family of 2D layered semiconductors. We have succeeded in growing bulk single crystals of these compounds by melt-growth under high pressure (0.5-1 GPa) in a cubic anvil hot press. Large (mm-size), shiny, micaceous crystals of GeP, GeAs and SiAs were obtained, and could be exfoliated into 2D flakes. Small and brittle crystals of SiP were yielded by this method. High-pressure sintered polycrystalline SiP and GeAs have also been successfully used as a precursor in the Chemical Vapor Transport growth of these crystals in the presence of I2 as a transport agent. All compounds are found to crystallize in the expected layered structure and do not undergo any structural transition at low temperature, as shown by Raman spectroscopy down to T=5 K. All materials exhibit a semiconducting behavior. The electrical resistivity of GeP, GeAs and SiAs is found to depend on temperature following a 2D-Variable Range Hopping conduction mechanism. The availability of bulk crystals of these compounds opens new perspectives in the field of 2D semiconducting materials for device applications.
Sun, Jianjun; Xu, Jinbin; Cairns, Nigel J.; Perlmutter, Joel S.; Mach, Robert H.
2012-01-01
The dopamine D1, D2, D3 receptors, vesicular monoamine transporter type-2 (VMAT2), and dopamine transporter (DAT) densities were measured in 11 aged human brains (aged 77–107.8, mean: 91 years) by quantitative autoradiography. The density of D1 receptors, VMAT2, and DAT was measured using [3H]SCH23390, [3H]dihydrotetrabenazine, and [3H]WIN35428, respectively. The density of D2 and D3 receptors was calculated using the D3-preferring radioligand, [3H]WC-10 and the D2-preferring radioligand [3H]raclopride using a mathematical model developed previously by our group. Dopamine D1, D2, and D3 receptors are extensively distributed throughout striatum; the highest density of D3 receptors occurred in the nucleus accumbens (NAc). The density of the DAT is 10–20-fold lower than that of VMAT2 in striatal regions. Dopamine D3 receptor density exceeded D2 receptor densities in extrastriatal regions, and thalamus contained a high level of D3 receptors with negligible D2 receptors. The density of dopamine D1 linearly correlated with D3 receptor density in the thalamus. The density of the DAT was negligible in the extrastriatal regions whereas the VMAT2 was expressed in moderate density. D3 receptor and VMAT2 densities were in similar level between the aged human and aged rhesus brain samples, whereas aged human brain samples had lower range of densities of D1 and D2 receptors and DAT compared with the aged rhesus monkey brain. The differential density of D3 and D2 receptors in human brain will be useful in the interpretation of PET imaging studies in human subjects with existing radiotracers, and assist in the validation of newer PET radiotracers having a higher selectivity for dopamine D2 or D3 receptors. PMID:23185343
NASA Astrophysics Data System (ADS)
Guo, L.; Huang, H.; Gaston, D.; Redden, G. D.; Fox, D. T.; Fujita, Y.
2010-12-01
Inducing mineral precipitation in the subsurface is one potential strategy for immobilizing trace metal and radionuclide contaminants. Generating mineral precipitates in situ can be achieved by manipulating chemical conditions, typically through injection or in situ generation of reactants. How these reactants transport, mix and react within the medium controls the spatial distribution and composition of the resulting mineral phases. Multiple processes, including fluid flow, dispersive/diffusive transport of reactants, biogeochemical reactions and changes in porosity-permeability, are tightly coupled over a number of scales. Numerical modeling can be used to investigate the nonlinear coupling effects of these processes which are quite challenging to explore experimentally. Many subsurface reactive transport simulators employ a de-coupled or operator-splitting approach where transport equations and batch chemistry reactions are solved sequentially. However, such an approach has limited applicability for biogeochemical systems with fast kinetics and strong coupling between chemical reactions and medium properties. A massively parallel, fully coupled, fully implicit Reactive Transport simulator (referred to as “RAT”) based on a parallel multi-physics object-oriented simulation framework (MOOSE) has been developed at the Idaho National Laboratory. Within this simulator, systems of transport and reaction equations can be solved simultaneously in a fully coupled, fully implicit manner using the Jacobian Free Newton-Krylov (JFNK) method with additional advanced computing capabilities such as (1) physics-based preconditioning for solution convergence acceleration, (2) massively parallel computing and scalability, and (3) adaptive mesh refinements for 2D and 3D structured and unstructured mesh. The simulator was first tested against analytical solutions, then applied to simulating induced calcium carbonate mineral precipitation in 1D columns and 2D flow cells as analogs
Filtered density function approach for reactive transport in groundwater
NASA Astrophysics Data System (ADS)
Suciu, Nicolae; Schüler, Lennart; Attinger, Sabine; Knabner, Peter
2016-04-01
Spatial filtering may be used in coarse-grained simulations (CGS) of reactive transport in groundwater, similar to the large eddy simulations (LES) in turbulence. The filtered density function (FDF), stochastically equivalent to a probability density function (PDF), provides a statistical description of the sub-grid, unresolved, variability of the concentration field. Besides closing the chemical source terms in the transport equation for the mean concentration, like in LES-FDF methods, the CGS-FDF approach aims at quantifying the uncertainty over the whole hierarchy of heterogeneity scales exhibited by natural porous media. Practically, that means estimating concentration PDFs on coarse grids, at affordable computational costs. To cope with the high dimensionality of the problem in case of multi-component reactive transport and to reduce the numerical diffusion, FDF equations are solved by particle methods. But, while trajectories of computational particles are modeled as stochastic processes indexed by time, the concentration's heterogeneity is modeled as a random field, with multi-dimensional, spatio-temporal sets of indices. To overcome this conceptual inconsistency, we consider FDFs/PDFs of random species concentrations weighted by conserved scalars and we show that their evolution equations can be formulated as Fokker-Planck equations describing stochastically equivalent processes in concentration-position spaces. Numerical solutions can then be approximated by the density in the concentration-position space of an ensemble of computational particles governed by the associated Itô equations. Instead of sequential particle methods we use a global random walk (GRW) algorithm, which is stable, free of numerical diffusion, and practically insensitive to the increase of the number of particles. We illustrate the general FDF approach and the GRW numerical solution for a reduced complexity problem consisting of the transport of a single scalar in groundwater
PFLOTRAN: Recent Developments Facilitating Massively-Parallel Reactive Biogeochemical Transport
NASA Astrophysics Data System (ADS)
Hammond, G. E.
2015-12-01
With the recent shift towards modeling carbon and nitrogen cycling in support of climate-related initiatives, emphasis has been placed on incorporating increasingly mechanistic biogeochemistry within Earth system models to more accurately predict the response of terrestrial processes to natural and anthropogenic climate cycles. PFLOTRAN is an open-source subsurface code that is specialized for simulating multiphase flow and multicomponent biogeochemical transport on supercomputers. The object-oriented code was designed with modularity in mind and has been coupled with several third-party simulators (e.g. CLM to simulate land surface processes and E4D for coupled hydrogeophysical inversion). Central to PFLOTRAN's capabilities is its ability to simulate tightly-coupled reactive transport processes. This presentation focuses on recent enhancements to the code that enable the solution of large parameterized biogeochemical reaction networks with numerous chemical species. PFLOTRAN's "reaction sandbox" is described, which facilitates the implementation of user-defined reaction networks without the need for a comprehensive understanding of PFLOTRAN software infrastructure. The reaction sandbox is written in modern Fortran (2003-2008) and leverages encapsulation, inheritance, and polymorphism to provide the researcher with a flexible workspace for prototyping reactions within a massively parallel flow and transport simulation framework. As these prototypical reactions mature into well-accepted implementations, they can be incorporated into PFLOTRAN as native biogeochemistry capability. Users of the reaction sandbox are encouraged to upload their source code to PFLOTRAN's main source code repository, including the addition of simple regression tests to better ensure the long-term code compatibility and validity of simulation results.
Modeling reactive transport with particle tracking and kernel estimators
NASA Astrophysics Data System (ADS)
Rahbaralam, Maryam; Fernandez-Garcia, Daniel; Sanchez-Vila, Xavier
2015-04-01
Groundwater reactive transport models are useful to assess and quantify the fate and transport of contaminants in subsurface media and are an essential tool for the analysis of coupled physical, chemical, and biological processes in Earth Systems. Particle Tracking Method (PTM) provides a computationally efficient and adaptable approach to solve the solute transport partial differential equation. On a molecular level, chemical reactions are the result of collisions, combinations, and/or decay of different species. For a well-mixed system, the chem- ical reactions are controlled by the classical thermodynamic rate coefficient. Each of these actions occurs with some probability that is a function of solute concentrations. PTM is based on considering that each particle actually represents a group of molecules. To properly simulate this system, an infinite number of particles is required, which is computationally unfeasible. On the other hand, a finite number of particles lead to a poor-mixed system which is limited by diffusion. Recent works have used this effect to actually model incomplete mix- ing in naturally occurring porous media. In this work, we demonstrate that this effect in most cases should be attributed to a defficient estimation of the concentrations and not to the occurrence of true incomplete mixing processes in porous media. To illustrate this, we show that a Kernel Density Estimation (KDE) of the concentrations can approach the well-mixed solution with a limited number of particles. KDEs provide weighting functions of each particle mass that expands its region of influence, hence providing a wider region for chemical reactions with time. Simulation results show that KDEs are powerful tools to improve state-of-the-art simulations of chemical reactions and indicates that incomplete mixing in diluted systems should be modeled based on alternative conceptual models and not on a limited number of particles.
Daniels, J.; Williams, J.; Asherson, P.; McGuffin, P.; Owen, M.
1995-02-27
It has been suggested that the cytochrome P450 mono-oxygenase, debrisoquine 4-hydroxylase, is involved in the catabolism and processing of neurotransmitters subsequent to their reuptake into target cells. It is also thought to be related to the dopamine transporter that acts to take released dopamine back up into presynaptic terminals. The present study used the association approach to test the hypothesis that mutations in the genes for debrisoquine 4-hydroxylase (CYP2D6) and the dopamine transporter (DAT) confer susceptibility to schizophrenia. There were no differences in allele or genotype frequencies between patients and controls in the mutations causing the poor metaboliser phenotype in CYP2D6. In addition there was no association found between schizophrenia and a 48 bp repeat within the 3{prime} untranslated region of DAT. 18 refs., 2 tabs.
Modelling of reactive fluid transport in deformable porous rocks
NASA Astrophysics Data System (ADS)
Yarushina, V. M.; Podladchikov, Y. Y.
2009-04-01
One outstanding challenge in geology today is the formulation of an understanding of the interaction between rocks and fluids. Advances in such knowledge are important for a broad range of geologic settings including partial melting and subsequent migration and emplacement of a melt into upper levels of the crust, or fluid flow during regional metamorphism and metasomatism. Rock-fluid interaction involves heat and mass transfer, deformation, hydrodynamic flow, and chemical reactions, thereby necessitating its consideration as a complex process coupling several simultaneous mechanisms. Deformation, chemical reactions, and fluid flow are coupled processes. Each affects the others. Special effort is required for accurate modelling of the porosity field through time. Mechanical compaction of porous rocks is usually treated under isothermal or isoentropic simplifying assumptions. However, joint consideration of both mechanical compaction and reactive porosity alteration requires somewhat greater than usual care about thermodynamic consistency. Here we consider the modelling of multi-component, multi-phase systems, which is fundamental to the study of fluid-rock interaction. Based on the conservation laws for mass, momentum, and energy in the form adopted in the theory of mixtures, we derive a thermodynamically admissible closed system of equations describing the coupling of heat and mass transfer, chemical reactions, and fluid flow in a deformable solid matrix. Geological environments where reactive transport is important are located at different depths and accordingly have different rheologies. In the near surface, elastic or elastoplastic properties would dominate, whereas viscoplasticity would have a profound effect deeper in the lithosphere. Poorly understood rheologies of heterogeneous porous rocks are derived from well understood processes (i.e., elasticity, viscosity, plastic flow, fracturing, and their combinations) on the microscale by considering a
Multicomponent reactive transport modeling of uranium bioremediation field experiments
Fang, Yilin; Yabusaki, Steven B.; Morrison, Stan J.; Amonette, James E.; Long, Philip E.
2009-10-15
Biostimulation field experiments with acetate amendment are being performed at a former uranium mill tailings site in Rifle, Colorado, to investigate subsurface processes controlling in situ bioremediation of uranium-contaminated groundwater. An important part of the research is identifying and quantifying field-scale models of the principal terminal electron-accepting processes (TEAPs) during biostimulation and the consequent biogeochemical impacts to the subsurface receiving environment. Integrating abiotic chemistry with the microbially mediated TEAPs in the reaction network brings into play geochemical observations (e.g., pH, alkalinity, redox potential, major ions, and secondary minerals) that the reactive transport model must recognize. These additional constraints provide for a more systematic and mechanistic interpretation of the field behaviors during biostimulation. The reaction network specification developed for the 2002 biostimulation field experiment was successfully applied without additional calibration to the 2003 and 2007 field experiments. The robustness of the model specification is significant in that 1) the 2003 biostimulation field experiment was performed with 3 times higher acetate concentrations than the previous biostimulation in the same field plot (i.e., the 2002 experiment), and 2) the 2007 field experiment was performed in a new unperturbed plot on the same site. The biogeochemical reactive transport simulations accounted for four TEAPs, two distinct functional microbial populations, two pools of bioavailable Fe(III) minerals (iron oxides and phyllosilicate iron), uranium aqueous and surface complexation, mineral precipitation, and dissolution. The conceptual model for bioavailable iron reflects recent laboratory studies with sediments from the Old Rifle Uranium Mill Tailings Remedial Action (UMTRA) site that demonstrated that the bulk (~90%) of Fe(III) bioreduction is associated with the phyllosilicates rather than the iron oxides
Reactive Transport Modeling of Acid Gas Generation and Condensation
G. Zhahg; N. Spycher; E. Sonnenthal; C. Steefel
2005-01-25
Pulvirenti et al. (2004) recently conducted a laboratory evaporation/condensation experiment on a synthetic solution of primarily calcium chloride. This solution represents one potential type of evaporated pore water at Yucca Mountain, Nevada, a site proposed for geologic storage of high-level nuclear waste. These authors reported that boiling this solution to near dryness (a concentration factor >75,000 relative to actual pore waters) leads to the generation of acid condensate (pH 4.5) presumably due to volatilization of HCl (and minor HF and/or HNO{sub 3}). To investigate the various processes taking place, including boiling, gas transport, and condensation, their experiment was simulated by modifying an existing multicomponent and multiphase reactive transport code (TOUGHREACT). This code was extended with a Pitzer ion-interaction model to deal with high ionic strength. The model of the experiment was set-up to capture the observed increase in boiling temperature (143 C at {approx}1 bar) resulting from high concentrations of dissolved salts (up to 8 m CaCl{sub 2}). The computed HCI fugacity ({approx} 10{sup -4} bars) generated by boiling under these conditions is not sufficient to lower the pH of the condensate (cooled to 80 and 25 C) down to observed values unless the H{sub 2}O mass fraction in gas is reduced below {approx}10%. This is because the condensate becomes progressively diluted by H{sub 2}O gas condensation. However, when the system is modeled to remove water vapor, the computed pH of instantaneous condensates decreases to {approx}1.7, consistent with the experiment (Figure 1). The results also show that the HCl fugacity increases, and calcite, gypsum, sylvite, halite, MgCl{sub 2}4H{sub 2}O and CaCl{sub 2} precipitate sequentially with increasing concentration factors.
Reactive Nitrogen Compounds in the Troposphere: Observations, Transport, and Photochemistry
NASA Astrophysics Data System (ADS)
Luke, Winston Thomas
Oxides of nitrogen critically control the photochemical production of ozone and account for approximately 1/3 of the total acid deposition in North America. This dissertation presents the results of three studies designed to enhance our knowledge of the distribution, transport, and photochemistry of reactive (or odd) nitrogen compounds in the troposphere. Concentrations of odd nitrogen were measured in both urban and rural air advected from the polluted east coast of North America to the western Atlantic ocean as part of the 1986 Western ATlantic Ocean eXperiment. On January 9, 1986, median (NOy) rose from 0.28 ppbv in the free troposphere (FT) to 1.38 ppbv in the marine boundary layer (MBL), and ratios of peroxyacetyl nitrate (PAN) to NOy were similar to those observed at a non-urban site in Colorado during autumn. The maximum gross flux of nitrogen through the FT and MBL between 31.5-44.1^ circN was estimated to be 25.6 kg N s ^{-1}. Reactive nitrogen compounds, carbon monoxide, and ozone were measured over the central United States in 1985 and 1986 from a twin-jet aircraft. Vertical profiles of reactive nitrogen compounds show dramatic perturbations due to the effects of violent convective activity. Measurements made in stable air dominated by high pressure contrast with those made near organized, isolated convective cells, which efficiently transport odd nitrogen to the upper troposphere. The layered lifting associated with episodes of cold frontal passage efficiently mixes both the upper and middle troposphere, however. Rapid injection of boundary layer air into the upper troposphere, where colder temperatures and higher wind velocities combine to extend both the lifetimes and range of influence of a variety of primary and secondary pollutants, will increase the rate of photochemical ozone production aloft and may thus exacerbate the greenhouse effect. Finally, the photolysis rate coefficients (j) of several alkyl nitrates (RONO_2) to NO_2 and the alkoxy
On the behavior of approaches to simulate reactive transport.
Saaltink, M W; Carrera, J; Ayora, C
2001-04-01
Two families of approaches exist to simulate reactive transport in groundwater: The Direct Substitution Approach (DSA), based on Newton-Raphson and the Picard or Sequential Iteration Approach (SIA). We applied basic versions of both methods to several test cases and compared both computational demands and quality of the solution for varying grid size. Results showed that the behavior of the two approaches is sensitive to both grid size and chemistry. As a general rule, the DSA is more robust than the SIA, in the sense that its convergence is less sensitive to time step size (any approach will converge given a sufficiently small time step). Moreover, the DSA leads to a better simulation of sharp fronts, which can only be reproduced with fine grids after many iterations when the SIA is used. As a consequence, the DSA runs faster than SIA in chemically difficult cases (i.e., highly non-linear and/or very retarded), because the SIA may require very small time steps to converge. On the other hand, the size of the system of equations is much larger for the DSA than for the SIA, so that its CPU time and memory requirements tend to be less favorable with increasing grid size. As a result, the SIA may become faster than the DSA for very large, chemically simple problems. The use of an iterative linear solver for the DSA makes its CPU time less sensitive to grid size. PMID:11285932
Microbially Mediated Kinetic Sulfur Isotope Fractionation: Reactive Transport Modeling Benchmark
NASA Astrophysics Data System (ADS)
Wanner, C.; Druhan, J. L.; Cheng, Y.; Amos, R. T.; Steefel, C. I.; Ajo Franklin, J. B.
2014-12-01
Microbially mediated sulfate reduction is a ubiquitous process in many subsurface systems. Isotopic fractionation is characteristic of this anaerobic process, since sulfate reducing bacteria (SRB) favor the reduction of the lighter sulfate isotopologue (S32O42-) over the heavier isotopologue (S34O42-). Detection of isotopic shifts have been utilized as a proxy for the onset of sulfate reduction in subsurface systems such as oil reservoirs and aquifers undergoing uranium bioremediation. Reactive transport modeling (RTM) of kinetic sulfur isotope fractionation has been applied to field and laboratory studies. These RTM approaches employ different mathematical formulations in the representation of kinetic sulfur isotope fractionation. In order to test the various formulations, we propose a benchmark problem set for the simulation of kinetic sulfur isotope fractionation during microbially mediated sulfate reduction. The benchmark problem set is comprised of four problem levels and is based on a recent laboratory column experimental study of sulfur isotope fractionation. Pertinent processes impacting sulfur isotopic composition such as microbial sulfate reduction and dispersion are included in the problem set. To date, participating RTM codes are: CRUNCHTOPE, TOUGHREACT, MIN3P and THE GEOCHEMIST'S WORKBENCH. Preliminary results from various codes show reasonable agreement for the problem levels simulating sulfur isotope fractionation in 1D.
Mosleh-Shirazi, Mohammad Amin; Zarrini-Monfared, Zinat; Karbasi, Sareh; Zamani, Ali
2014-01-01
Two-dimensional (2D) arrays of thick segmented scintillators are of interest as X-ray detectors for both 2D and 3D image-guided radiotherapy (IGRT). Their detection process involves ionizing radiation energy deposition followed by production and transport of optical photons. Only a very limited number of optical Monte Carlo simulation models exist, which has limited the number of modeling studies that have considered both stages of the detection process. We present ScintSim1, an in-house optical Monte Carlo simulation code for 2D arrays of scintillation crystals, developed in the MATLAB programming environment. The code was rewritten and revised based on an existing program for single-element detectors, with the additional capability to model 2D arrays of elements with configurable dimensions, material, etc., The code generates and follows each optical photon history through the detector element (and, in case of cross-talk, the surrounding ones) until it reaches a configurable receptor, or is attenuated. The new model was verified by testing against relevant theoretically known behaviors or quantities and the results of a validated single-element model. For both sets of comparisons, the discrepancies in the calculated quantities were all <1%. The results validate the accuracy of the new code, which is a useful tool in scintillation detector optimization. PMID:24600168
Mosleh-Shirazi, Mohammad Amin; Zarrini-Monfared, Zinat; Karbasi, Sareh; Zamani, Ali
2014-01-01
Two-dimensional (2D) arrays of thick segmented scintillators are of interest as X-ray detectors for both 2D and 3D image-guided radiotherapy (IGRT). Their detection process involves ionizing radiation energy deposition followed by production and transport of optical photons. Only a very limited number of optical Monte Carlo simulation models exist, which has limited the number of modeling studies that have considered both stages of the detection process. We present ScintSim1, an in-house optical Monte Carlo simulation code for 2D arrays of scintillation crystals, developed in the MATLAB programming environment. The code was rewritten and revised based on an existing program for single-element detectors, with the additional capability to model 2D arrays of elements with configurable dimensions, material, etc., The code generates and follows each optical photon history through the detector element (and, in case of cross-talk, the surrounding ones) until it reaches a configurable receptor, or is attenuated. The new model was verified by testing against relevant theoretically known behaviors or quantities and the results of a validated single-element model. For both sets of comparisons, the discrepancies in the calculated quantities were all <1%. The results validate the accuracy of the new code, which is a useful tool in scintillation detector optimization. PMID:24600168
Grant, K.E.; Taylor, K.E.; Ellis, J.S.; Wuebbles, D.J.
1987-07-01
The authors have implemented a series of state of the art radiation transport submodels in previously developed one dimensional and two dimensional chemical transport models of the troposphere and stratosphere. These submodels provide the capability of calculating accurate solar and infrared heating rates. They are a firm basis for further radiation submodel development as well as for studying interactions between radiation and model dynamics under varying conditions of clear sky, clouds, and aerosols. 37 refs., 3 figs.
NASA Astrophysics Data System (ADS)
Nick, Hamid M.; Regnier, Pierre; Thullner, Martin
2013-04-01
In coastal aquifers seawater and terrestrial water get into contact and the reactive mixing between these water bodies controls the water quality of submarine groundwater discharge. The rates of such mixing controlled reactions are depending not only on the properties of the reactive species but also on the density driven flow dynamics and the resulting transport patterns. A prediction of these flow and transport processes and thus of the fate of reactive species is specifically challenged in fracture aquifers as it depends on the focusing of the flow and the local balance of viscous and gravitational forces. To study the influence of fractures on mixing and reactive transport in coastal aquifers we present a reactive discrete fracture and matrix (DFM) model using unstructured spatially adaptively refined finite-element meshes. This model is developed by coupling the Complex System Modelling Platform (CSMP++) utilizing a hybrid FEFV scheme, and a Biogeochemical Reaction Network Simulator (BRNS) capable of solving for kinetically and thermodynamically constrained biogeochemical reactions [1]. The model is applied to simulate the reactive transport in fracture networks embedded in a permeable rock matrix. For virtual coastal aquifers, different fracture data sets are employed to study the effect of fractures and their characteristics on the reactive mixing between fresh water and seawater in coastal aquifers. Obtained results show that the presence of fractures enhances reactive mixing for most cases due to the combined effect of fracture induced flow channeling and dispersion. The magnitude of this effect depends highly on fracture density, spacing and orientation. Furthermore the results indicate that reactive mixing in fractured aquifers is not well described using an effective parameterization of a homogeneous aquifer setup. This suggests that structural information on the fracture network is needed for a sufficient description of reactive transport processes in
NASA Astrophysics Data System (ADS)
Cappelli, Mark; Young, Chris; Cha, Eusnun; Fernandez, Eduardo; Stanford Plasma Physics Laboratory Collaboration; Eckerd College Collaboration
2015-09-01
We present a simple, zero-equation turbulence model for electron transport across the magnetic field of a plasma Hall thruster and integrate this model into 2-D hybrid particle-in-cell simulations of a 72 mm diameter laboratory thruster operating at 400 W. The turbulent transport model is based on the assumption that the primary means of electron energy dissipation is the turbulent eddy cascade in the electron fluid to smaller scales. Implementing the model into 2-D hybrid simulations is relatively straightforward and leverages the existing framework for solving the electron fluid equations. We find that the model captures the strong axial variation in the mobility seen in experiments. In particular, it predicts the existence of a strong transport barrier which anchors the region of plasma acceleration. The model also captures the time-averaged experimental discharge current and its fluctuations due to ionization instabilities. We observe quantitative agreement with recent laser induced fluorescence measurements of time-averaged xenon ion and neutral velocities along the channel centerline. This work was supported by the Air Force Office of Scientific Research.
A Computer Code for 2-D Transport Calculations in x-y Geometry Using the Interface Current Method.
Energy Science and Technology Software Center (ESTSC)
1990-12-01
Version 00 RICANT performs 2-dimensional neutron transport calculations in x-y geometry using the interface current method. In the interface current method, the angular neutron currents crossing region surfaces are expanded in terms of the Legendre polynomials in the two half-spaces made by the region surfaces.
Dimensionality-dependent charge transport in close-packed nanoparticle arrays: from 2D to 3D
Wang, Ying; Duan, Chao; Peng, Lianmao; Liao, Jianhui
2014-01-01
Charge transport properties in close-packed nanoparticle arrays with thickness crossing over from two dimensions to three dimensions have been studied. The dimensionality transition of nanoparticle arrays was realized by continually printing spatially well-defined nanoparticle monolayers on top of the device in situ. The evolution of charge transport properties depending on the dimensionality has been investigated in both the Efros-Shaklovskii variable-range-hopping (ES-VRH) (low temperature) regime and the sequential hopping (SH) (medium temperature) regime. We find that the energy barriers to transport decrease when the thickness of nanoparticle arrays increases from monolayer to multilayers, but start to level off at the thickness of 4–5 monolayers. The energy barriers are characterized by the coefficient βD at ES-VRH regime and the activation energy Ea at SH regime. Moreover, a turning point for the temperature coefficient of conductance was observed in multilayer nanoparticle arrays at high temperature, which is attributed to the increasing mobility with decreasing temperature of hopping transport in three dimensions. PMID:25523836
Dimensionality-dependent charge transport in close-packed nanoparticle arrays: from 2D to 3D.
Wang, Ying; Duan, Chao; Peng, Lianmao; Liao, Jianhui
2014-01-01
Charge transport properties in close-packed nanoparticle arrays with thickness crossing over from two dimensions to three dimensions have been studied. The dimensionality transition of nanoparticle arrays was realized by continually printing spatially well-defined nanoparticle monolayers on top of the device in situ. The evolution of charge transport properties depending on the dimensionality has been investigated in both the Efros-Shaklovskii variable-range-hopping (ES-VRH) (low temperature) regime and the sequential hopping (SH) (medium temperature) regime. We find that the energy barriers to transport decrease when the thickness of nanoparticle arrays increases from monolayer to multilayers, but start to level off at the thickness of 4-5 monolayers. The energy barriers are characterized by the coefficient βD at ES-VRH regime and the activation energy Ea at SH regime. Moreover, a turning point for the temperature coefficient of conductance was observed in multilayer nanoparticle arrays at high temperature, which is attributed to the increasing mobility with decreasing temperature of hopping transport in three dimensions. PMID:25523836
Dimensionality-dependent charge transport in close-packed nanoparticle arrays: from 2D to 3D
NASA Astrophysics Data System (ADS)
Wang, Ying; Duan, Chao; Peng, Lianmao; Liao, Jianhui
2014-12-01
Charge transport properties in close-packed nanoparticle arrays with thickness crossing over from two dimensions to three dimensions have been studied. The dimensionality transition of nanoparticle arrays was realized by continually printing spatially well-defined nanoparticle monolayers on top of the device in situ. The evolution of charge transport properties depending on the dimensionality has been investigated in both the Efros-Shaklovskii variable-range-hopping (ES-VRH) (low temperature) regime and the sequential hopping (SH) (medium temperature) regime. We find that the energy barriers to transport decrease when the thickness of nanoparticle arrays increases from monolayer to multilayers, but start to level off at the thickness of 4-5 monolayers. The energy barriers are characterized by the coefficient βD at ES-VRH regime and the activation energy Ea at SH regime. Moreover, a turning point for the temperature coefficient of conductance was observed in multilayer nanoparticle arrays at high temperature, which is attributed to the increasing mobility with decreasing temperature of hopping transport in three dimensions.
OS3D/GIMRT software for modeling multicomponent-multidimensional reactive transport
CI Steefel; SB Yabusaki
2000-05-17
OS3D/GIMRT is a numerical software package for simulating multicomponent reactive transport in porous media. The package consists of two principal components: (1) the code OS3D (Operator Splitting 3-Dimensional Reactive Transport) which simulates reactive transport by either splitting the reaction and transport steps in time, i.e., the classic time or operator splitting approach, or by iterating sequentially between reactions and transport, and (2) the code GIMRT (Global Implicit Multicomponent Reactive Transport) which treats up to two dimensional reactive transport with a one step or global implicit approach. Although the two codes do not yet have totally identical capabilities, they can be run from the same input file, allowing comparisons to be made between the two approaches in many cases. The advantages and disadvantages of the two approaches are discussed more fully below, but in general OS3D is designed for simulation of transient concentration fronts, particularly under high Peclet number transport conditions, because of its use of a total variation diminishing or TVD transport algorithm. GIMRT is suited for simulating water-rock alteration over long periods of time where the aqueous concentration field is at or close to a quasi-stationary state and the numerical transport errors are less important. Where water-rock interaction occurs over geological periods of time, GIMRT may be preferable to OS3D because of its ability to take larger time steps.
Entin, M. V.; Magarill, L. I.; Olshanetsky, E. B. Kvon, Z. D.; Mikhailov, N. N.; Dvoretsky, S. A.
2013-11-15
The influence of e-h scattering on the conductivity and magnetotransport of 2D semimetallic HgTe is studied both theoretically and experimentally. The presence of e-h scattering leads to the friction between electrons and holes resulting in a large temperature-dependent contribution to the transport coefficients. The coefficient of friction between electrons and holes is determined. The comparison of experimental data with the theory shows that the interaction between electrons and holes based on the long-range Coulomb potential strongly underestimates the e-h friction. The experimental results are in agreement with the model of strong short-range e-h interaction.
Fevotte, F.; Lathuiliere, B.
2013-07-01
The large increase in computing power over the past few years now makes it possible to consider developing 3D full-core heterogeneous deterministic neutron transport solvers for reference calculations. Among all approaches presented in the literature, the method first introduced in [1] seems very promising. It consists in iterating over resolutions of 2D and ID MOC problems by taking advantage of prismatic geometries without introducing approximations of a low order operator such as diffusion. However, before developing a solver with all industrial options at EDF, several points needed to be clarified. In this work, we first prove the convergence of this iterative process, under some assumptions. We then present our high-performance, parallel implementation of this algorithm in the MICADO solver. Benchmarking the solver against the Takeda case shows that the 2D-1D coupling algorithm does not seem to affect the spatial convergence order of the MOC solver. As for performance issues, our study shows that even though the data distribution is suited to the 2D solver part, the efficiency of the ID part is sufficient to ensure a good parallel efficiency of the global algorithm. After this study, the main remaining difficulty implementation-wise is about the memory requirement of a vector used for initialization. An efficient acceleration operator will also need to be developed. (authors)
2D coherent charge transport in highly ordered conducting polymers doped by solid state diffusion.
Kang, Keehoon; Watanabe, Shun; Broch, Katharina; Sepe, Alessandro; Brown, Adam; Nasrallah, Iyad; Nikolka, Mark; Fei, Zhuping; Heeney, Martin; Matsumoto, Daisuke; Marumoto, Kazuhiro; Tanaka, Hisaaki; Kuroda, Shin-Ichi; Sirringhaus, Henning
2016-08-01
Doping is one of the most important methods to control charge carrier concentration in semiconductors. Ideally, the introduction of dopants should not perturb the ordered microstructure of the semiconducting host. In some systems, such as modulation-doped inorganic semiconductors or molecular charge transfer crystals, this can be achieved by spatially separating the dopants from the charge transport pathways. However, in conducting polymers, dopants tend to be randomly distributed within the conjugated polymer, and as a result the transport properties are strongly affected by the resulting structural and electronic disorder. Here, we show that in the highly ordered lamellar microstructure of a regioregular thiophene-based conjugated polymer, a small-molecule p-type dopant can be incorporated by solid state diffusion into the layers of solubilizing side chains without disrupting the conjugated layers. In contrast to more disordered systems, this allows us to observe coherent, free-electron-like charge transport properties, including a nearly ideal Hall effect in a wide temperature range, a positive magnetoconductance due to weak localization and the Pauli paramagnetic spin susceptibility. PMID:27159015
NASA Astrophysics Data System (ADS)
Hue, V.; Cavalié, T.; Dobrijevic, M.; Hersant, F.; Greathouse, T. K.
2015-09-01
Saturn's axial tilt of 26.7° produces seasons in a similar way as on Earth. Both the stratospheric temperature and composition are affected by this latitudinally varying insolation along Saturn's orbital path. A new time-dependent 2D photochemical model is presented to study the seasonal evolution of Saturn's stratospheric composition. This study focuses on the impact of the seasonally variable thermal field on the main stratospheric C2-hydrocarbon chemistry (C2H2 and C2H6) using a realistic radiative climate model. Meridional mixing and advective processes are implemented in the model but turned off in the present study for the sake of simplicity. The results are compared to a simple study case where a latitudinally and temporally steady thermal field is assumed. Our simulations suggest that, when the seasonally variable thermal field is accounted for, the downward diffusion of the seasonally produced hydrocarbons is faster due to the seasonal compression of the atmospheric column during winter. This effect increases with increasing latitudes which experience the most important thermal changes in the course of the seasons. The seasonal variability of C2H2 and C2H6 therefore persists at higher-pressure levels with a seasonally-variable thermal field. Cassini limb-observations of C2H2 and C2H6 (Guerlet, S. et al. [2009]. Icarus 203, 214-232) are reasonably well-reproduced from the equator to 40° in both hemispheres in the 0.1-1 mbar pressure range. At lower pressure levels, the models only fit the Cassini observations in the northern hemisphere, from the equator to 40°N. Beyond 40° in both hemispheres, deviations from the pure photochemical predictions, mostly in the southern hemisphere, suggest the presence of large-scale stratospheric dynamics.
Viswanathan, H.S.
1995-12-31
The finite element code FEHMN is a three-dimensional finite element heat and mass transport simulator that can handle complex stratigraphy and nonlinear processes such as vadose zone flow, heat flow and solute transport. Scientists at LANL have been developed hydrologic flow and transport models of the Yucca Mountain site using FEHMN. Previous FEHMN simulations have used an equivalent K{sub d} model to model solute transport. In this thesis, FEHMN is modified making it possible to simulate the transport of a species with a rigorous chemical model. Including the rigorous chemical equations into FEHMN simulations should provide for more representative transport models for highly reactive chemical species. A fully kinetic formulation is chosen for the FEHMN reactive transport model. Several methods are available to computationally implement a fully kinetic formulation. Different numerical algorithms are investigated in order to optimize computational efficiency and memory requirements of the reactive transport model. The best algorithm of those investigated is then incorporated into FEHMN. The algorithm chosen requires for the user to place strongly coupled species into groups which are then solved for simultaneously using FEHMN. The complete reactive transport model is verified over a wide variety of problems and is shown to be working properly. The simulations demonstrate that gas flow and carbonate chemistry can significantly affect {sup 14}C transport at Yucca Mountain. The simulations also provide that the new capabilities of FEHMN can be used to refine and buttress already existing Yucca Mountain radionuclide transport studies.
Advanced Nodal P_{3}/SP_{3} Axial Transport Solvers for the MPACT 2D/1D Scheme
Stimpson, Shane G; Collins, Benjamin S
2015-01-01
As part of its initiative to provide multiphysics simulations of nuclear reactor cores, the Consortium for Advanced Simulation of Light Water Reactors (CASL) is developing the Virtual Environment for Reactor Applications Core Simulator (VERA-CS). The MPACT code, which is the primary neutron transport solver of VERA-CS, employs the two-dimensional/one-dimensional (2D/1D) method to solve 3-dimensional neutron transport problems and provide sub-pin-level resolution of the power distribution. While 2D method of characteristics is used to solve for the transport effects within each plane, 1D-nodal methods are used axially. There have been extensive studies of the 2D/1D method with a variety nodal methods, and the P_{3}/SP_{3} solver has proved to be an effective method of providing higher-fidelity solutions while maintaining a low computational burden.The current implementation in MPACT wraps a one-node nodal expansion method (NEM) kernel for each moment, iterating between them and performing multiple sweeps to resolve flux distributions. However, it has been observed that this approach is more sensitive to convergence problems. This paper documents the theory and application two new nodal P_{3}/SP_{3} approaches to be used within the 2D/1D method in MPACT. These two approaches aim to provide enhanced stability compared with the pre-existing one-node approach. Results from the HY-NEM-SP_{3} solver show that the accuracy is consistent with the one-node formulations and provides improved convergence for some problems; but the solver has issues with cases in thin planes. Although the 2N-SENM-SP_{3} solver is still under development, it is intended to resolve the issues with HY-NEM-SP_{3} but it will incur some additional computational burden by necessitating an additional 1D-CMFD-P_{3} solver to generate the second moment cell-averaged scalar flux.
NASA Astrophysics Data System (ADS)
Baitsch-Ghirardello, Bettina; Stracke, Andreas; Connolly, James A. D.; Nikolaeva, Ksenia M.; Gerya, Taras V.
2014-11-01
Understanding the physical-chemical mechanisms and pathways of geochemical transport in subduction zones remains a long-standing goal of subduction-related research. In this study, we perform fully coupled geochemical-thermo-mechanical (GcTM) numerical simulations to investigate Pb isotopic signatures of the two key "outputs" of subduction zones: (A) serpentinite mélanges and (B) arc basalts. With this approach we analyze three different geodynamic regimes of intra-oceanic subduction systems: (1) retreating subduction with backarc spreading, (2) stable subduction with high fluid-related weakening, and (3) stable subduction with low fluid-related weakening. Numerical results suggest a three-stage Pb geochemical transport in subduction zones: (I) from subducting sediments and oceanic crust to serpentinite mélanges, (II) from subducting serpentinite mélanges to subarc asthenospheric wedge and (III) from the mantle wedge to arc volcanics. Mechanical mixing and fluid-assisted geochemical transport above slabs result in spatially and temporarily variable Pb concentrations in the serpentinized forearc mantle as well as in arc basalts. The Pb isotopic ratios are strongly heterogeneous and show five types of geochemical mixing trends: (i) binary mantle-MORB, (i) binary MORB-sediments, (iii) double binary MORB-mantle and MORB-sediments, (iv) double binary MORB-mantle and mantle-sediments and (v) triple MORB-sediment-mantle. Double binary and triple mixing trends are transient and characterize relatively early stages of subduction. In contrast, steady-state binary mantle-MORB and MORB-sediments trends are typical for mature subduction zones with respectively low and high intensity of sedimentary melange subduction. Predictions from our GcTM models are in agreement with Pb isotopic data from some natural subduction zones.
Bailey, T S; Adams, M L; Chang, J H
2008-10-01
We present a new spatial discretization of the discrete-ordinates transport equation in two-dimensional cylindrical (RZ) geometry for arbitrary polygonal meshes. This discretization is a discontinuous finite element method that utilizes the piecewise linear basis functions developed by Stone and Adams. We describe an asymptotic analysis that shows this method to be accurate for many problems in the thick diffusion limit on arbitrary polygons, allowing this method to be applied to radiative transfer problems with these types of meshes. We also present numerical results for multiple problems on quadrilateral grids and compare these results to the well-known bi-linear discontinuous finite element method.
In this study, the calibration of subsurface batch and reactive-transport models involving complex biogeochemical processes was systematically evaluated. Two hypothetical nitrate biodegradation scenarios were developed and simulated in numerical experiments to evaluate the perfor...
SELECTION AND CALIBRATION OF SUBSURFACE REACTIVE TRANSPORT MODELS USING A SURROGATE-MODEL APPROACH
While standard techniques for uncertainty analysis have been successfully applied to groundwater flow models, extension to reactive transport is frustrated by numerous difficulties, including excessive computational burden and parameter non-uniqueness. This research introduces a...
NASA Astrophysics Data System (ADS)
El Kadi Abderrezzak, Kamal; Die Moran, Andrés; Tassi, Pablo; Ata, Riadh; Hervouet, Jean-Michel
2016-07-01
Bank erosion can be an important form of morphological adjustment in rivers. With the advances made in computational techniques, two-dimensional (2D) depth-averaged numerical models have become valuable tools for resolving many engineering problems dealing with sediment transport. The objective of this research work is to present a simple, new, bank-erosion operator that is integrated into a 2D Saint-Venant-Exner morphodynamic model. The numerical code is based on an unstructured grid of triangular elements and finite-element algorithms. The slope of each element in the grid is compared to the angle of repose of the bank material. Elements for which the slope is too steep are tilted to bring them to the angle of repose along a horizontal axis defined such that the volume loss above the axis is equal to the volume gain below, thus ensuring mass balance. The model performance is assessed using data from laboratory flume experiments and a scale model of the Old Rhine. For the flume experiment case with uniform bank material, relevant results are obtained for bank geometry changes. For the more challenging case (i.e. scale model of the Old Rhine with non-uniform bank material), the numerical model is capable of reproducing the main features of the bank failure, induced by the newly designed groynes, as well as the transport of the mobilized sediment material downstream. Some deviations between the computed results and measured data are, however, observed. They are ascribed to the effects of three-dimensional (3D) flow structures, pore pressure and cohesion, which are not considered in the present 2D model.
NASA Astrophysics Data System (ADS)
Derakhshan, V.; Ketabi, S. A.; Moghaddam, A. G.
2016-09-01
We employed the formalism of bond currents, expressed in terms of non-equilibrium Green’s function to obtain the local currents and transport features of zigzag silicene ribbon in the presence of magnetic impurity. When only intrinsic and Rashba spin–orbit interactions are present, silicene behaves as a two-dimensional topological insulator with gapless edge states. But in the presence of finite intrinsic spin–orbit interaction, the edge states start to penetrate into the bulk of the sample by increasing Rashba interaction strength. The exchange interaction induced by local impurities breaks the time-reversal symmetry of the gapless edge states and influences the topological properties strongly. Subsequently, the singularity of partial Berry curvature disappears and the silicene nanoribbon becomes a trivial insulator. On the other hand, when the concentration of the magnetic impurities is low, the edge currents are not affected significantly. In this case, when the exchange field lies in the x–y plane, the spin mixing around magnetic impurity is more profound rather than the case in which the exchange field is directed along the z-axis. Nevertheless, when the exchange field of magnetic impurities is placed in the x–y plane, a spin-polarized conductance is observed. The resulting conductance polarization can be tuned by the concentration of the impurities and even completely polarized spin transport is achievable.
NASA Astrophysics Data System (ADS)
Olson, Gordon L.
2012-04-01
When using polynomial expansions for the angular variables in the radiation transport equation, the usual procedure is to truncate the series by setting all higher order terms to zero. At low order, such simple closures may not give the optimum solution. This work tests alternate closures that scale either the time- or spatial-derivatives in the highest order equation. These scale factors can be chosen such that waves propagate at exactly the speed of light in optically thin media. Alternatively, they may be chosen to significantly improve the accuracy of low-order solutions with no additional computational cost. The same scaling procedure and scale factors work in one- and multi-dimensions. In multidimensions, reducing the order of a solution can save significant amounts of computer time.
NASA Astrophysics Data System (ADS)
Walker, D. I.; Wolfand, J.; Wang, Y.; Bai, C.; Li, Y.; Abriola, L. M.; Pennell, K. D.
2011-12-01
Understanding the processes governing nanomaterial fate in subsurface environments is important due to their widespread use in commercial and manufacturing settings. To date, the majority of studies on nanoparticle transport in porous media have been conducted under idealized conditions in columns packed with uniform, clean sands. To evaluate the transport of nanoparticles in more representative subsurface systems, column and aquifer cell experiments were completed to investigate the transport of fullerene aggregates (nC60) in unwashed Ottawa sands and in the presence of low permeability lenses. To obtain independent measurements of attachment parameters, nC60 breakthrough and retention profiles were measured in 1-D columns (2.5 dia x 10.8 cm length) with three different size fractions (40-50 mesh, d50=335 μm; 80-100 mesh, d50=165 μm; and 100-140 mesh, d50=125 μm) of unwashed Ottawa sand. A three pore volume pulse of nC60 (ca. 2.5 mg/L) suspension containing 6 mM NaCl resulted in 71, 5 and 3 percent breakthrough in the 40-50, 80-100 and 100-140 mesh unwashed Ottawa sand, respectively. Solid phase retention profiles for all three size fractions exhibited hyper-exponential decline with distance from the column inlet, consistent with a physical straining process. The aquifer cells (63 x 36 x 1.4 cm) were packed with unwashed 40-50 mesh Ottawa sand as the background medium, in which rectangular lenses (2.4 cm x 9.6 cm) of lower permeability (80-100 and 100-140 mesh) were emplaced. Following completion of nonreactive tracer tests, 200-400 mL pulses of nC60 (ca. 2.5 mg/L) suspension were injected through side-ports up-gradient of the lenses. Only trace amounts of nC60 were detected in aqueous samples collected from down-gradient sampling ports. Post-experiment dissection of the aquifer cell demonstrated that solid phase concentrations of nC60 were largest surrounding the injection ports and decreased monotonically with no preferential accumulation observed at the
NASA Astrophysics Data System (ADS)
Wanner, C.; Peiffer, L.; Spycher, N.; Sonnenthal, E. L.; Iovenitti, J. L.; Kennedy, B. M.
2012-12-01
In this study, 1D and 2D reactive transport simulations of the Dixie Valley geothermal area (Nevada, USA) were performed using Toughreact [1] to evaluate the fluid flow pathways and rates of equilibration of hydrothermal fluids. Modeling studies were combined with new multicomponent geothermometry, which is being used to estimate the temperature of geothermal reservoirs based on chemical analysis of geothermal springs. The concept is based on the assumption of chemical equilibrium between the thermal fluid and minerals of the reservoir rock [2]. If re-equilibration occurs between the reservoir at depth and the surface, then the 'deep' chemical signature of the fluid is lost and the obtained reservoir temperature is underestimated. The simulations were run for a vertical cross-section that has been structurally and geologically characterized. Model calibration was performed using available site information such as chemical analysis of geothermal springs, isotherms inferred from geothermal wells and results of a previous flow simulation study [3]. Model runs included the simulation of typical near-surface processes such as dilution, mixing and salt leaching occurring at the Dixie Valley geothermal area. Each reactive transport model produced 'synthetic' waters that were processed using the multicomponent chemical geothermometer code GeoT [4]. This code computes the saturation indices of reservoir minerals as a function of the temperature. Reservoir temperature is inferred when mineral saturation indices all cluster around zero. GeoT results were also compared with classical solute geothermometers (silica, Na-K-(Ca), K-Mg) [5]. Simulation results reveal that a minimum vertical fluid velocity on the order of a meter per day is needed to preserve the geochemical signature of a geothermal reservoir and to predict its temperature. The simulations also show that deep geochemical signatures are well preserved if fracture surfaces are partially coated by secondary minerals
2D dual permeability modeling of flow and transport in a two-scale structured lignitic mine soil
NASA Astrophysics Data System (ADS)
Dusek, J.; Gerke, H. H.; Vogel, T.; Maurer, T.; Buczko, U.
2009-04-01
Two-dimensional single- and dual-permeability simulations are used to analyze water and solute fluxes in heterogeneous lignitic mine soil at a forest-reclaimed mine spoil heap. The soil heterogeneity on this experimental site "Bärenbrücker Höhe" resulted from inclined dumping structures and sediment mixtures that consist of sand with lignitic dust and embedded lignitic fragments. Observations on undisturbed field suction-cell lysimeters including tracer experiments revealed funneling-type preferential flow with lateral water and bromide movement along inclined sediment structures. The spatial distribution of soil structures and fragment distributions was acquired by a digital camera and identified by a supervised classification of the digital profile image. First, a classical single-domain modeling approach was used, with spatially variable scaling factors inferred from image analyses. In the next step, a two-continuum scenario was constructed to examine additional effects of nonequilibrium on the flow regime. The scaling factors used for the preferential flow domain are here obtained from the gradient of the grayscale images. So far, the single domain scenarios failed to predict the bromide leaching patterns although water effluent could be described. Dual-permeability model allows the incorporation of structural effects and can be used as a tool to further testing other approaches that account for structure effects. The numerical study suggests that additional experiments are required to obtain better understanding of the highly complex transport processes on this experimental site.
Yaqi Wang; Jean C. Ragusa
2011-02-01
Standard and goal-oriented adaptive mesh refinement (AMR) techniques are presented for the linear Boltzmann transport equation. A posteriori error estimates are employed to drive the AMR process and are based on angular-moment information rather than on directional information, leading to direction-independent adapted meshes. An error estimate based on a two-mesh approach and a jump-based error indicator are compared for various test problems. In addition to the standard AMR approach, where the global error in the solution is diminished, a goal-oriented AMR procedure is devised and aims at reducing the error in user-specified quantities of interest. The quantities of interest are functionals of the solution and may include, for instance, point-wise flux values or average reaction rates in a subdomain. A high-order (up to order 4) Discontinuous Galerkin technique with standard upwinding is employed for the spatial discretization; the discrete ordinates method is used to treat the angular variable.
Uranium transport in a crushed granodiorite: Experiments and reactive transport modeling
NASA Astrophysics Data System (ADS)
Dittrich, T. M.; Reimus, P. W.
2015-04-01
The primary objective of this study was to develop and demonstrate an experimental method to refine and better parameterize process models for reactive contaminant transport in aqueous subsurface environments and to reduce conservatism in such models without attempting to fully describe the geochemical system. Uranium was used as an example of a moderately adsorbing contaminant because of its relevance in geologic disposal of spent nuclear fuel. A fractured granodiorite from the Grimsel Test Site (GTS) in Switzerland was selected because this system has been studied extensively and field experiments have been conducted with radionuclides including uranium. We evaluated the role of pH, porous media size fraction, and flow interruptions on uranium transport. Rock cores drilled from the GTS were shipped to Los Alamos National Laboratory, characterized by x-ray diffraction and optical microscopy, and used in uranium batch sorption and column breakthrough experiments. A synthetic water was prepared that represented the porewater that would be present after groundwater interacts with bentonite backfill material near a nuclear waste package. Uranium was conservatively transported at pH 8.8. Significant adsorption and subsequent desorption was observed at pH ~ 7, with long desorption tails resulting after switching the column injection solution to uranium-free groundwater. Our experiments were designed to better interrogate this slow desorption behavior. A three-site model predicted sorption rate constants for a pH 7.2 solution with a 75-150 μm granodiorite fraction to be 3.5, 0.012, and 0.012 mL/g-h for the forward reactions and 0.49, 0.0025, and 0.001 h- 1 for the reverse reactions. Surface site densities were 1.3, 0.042, and 0.042 μmol/g for the first, second, and third sites, respectively. 10-year simulations show that including a slow binding site increases the arrival time of a uranium pulse by ~ 70%.
OpenGeoSys-GEMS: Hybrid parallelization of a reactive transport code with MPI and threads
NASA Astrophysics Data System (ADS)
Kosakowski, G.; Kulik, D. A.; Shao, H.
2012-04-01
OpenGeoSys-GEMS is a generic purpose reactive transport code based on the operator splitting approach. The code couples the Finite-Element groundwater flow and multi-species transport modules of the OpenGeoSys (OGS) project (http://www.ufz.de/index.php?en=18345) with the GEM-Selektor research package to model thermodynamic equilibrium of aquatic (geo)chemical systems utilizing the Gibbs Energy Minimization approach (http://gems.web.psi.ch/). The combination of OGS and the GEM-Selektor kernel (GEMS3K) is highly flexible due to the object-oriented modular code structures and the well defined (memory based) data exchange modules. Like other reactive transport codes, the practical applicability of OGS-GEMS is often hampered by the long calculation time and large memory requirements. • For realistic geochemical systems which might include dozens of mineral phases and several (non-ideal) solid solutions the time needed to solve the chemical system with GEMS3K may increase exceptionally. • The codes are coupled in a sequential non-iterative loop. In order to keep the accuracy, the time step size is restricted. In combination with a fine spatial discretization the time step size may become very small which increases calculation times drastically even for small 1D problems. • The current version of OGS is not optimized for memory use and the MPI version of OGS does not distribute data between nodes. Even for moderately small 2D problems the number of MPI processes that fit into memory of up-to-date workstations or HPC hardware is limited. One strategy to overcome the above mentioned restrictions of OGS-GEMS is to parallelize the coupled code. For OGS a parallelized version already exists. It is based on a domain decomposition method implemented with MPI and provides a parallel solver for fluid and mass transport processes. In the coupled code, after solving fluid flow and solute transport, geochemical calculations are done in form of a central loop over all finite
NASA Astrophysics Data System (ADS)
Maginot, Peter G.; Morel, Jim E.; Ragusa, Jean C.
2012-08-01
We present a new nonlinear spatial finite-element method for the linearized Boltzmann transport equation with Sn angular discretization in 1-D and 2-D Cartesian geometries. This method has two central characteristics. First, it is equivalent to the linear-discontinuous (LD) Galerkin method whenever that method yields a strictly non-negative solution. Second, it always satisfies both the zeroth and first spatial moment equations. Because it yields the LD solution when that solution is non-negative, one might interpret our method as a classical fix-up to the LD scheme. However, fix-up schemes for the LD equations derived in the past have given up solution of the first moment equations when the LD solution is negative in order to satisfy positivity in a simple manner. We present computational results comparing our method in 1-D to the strictly non-negative linear exponential-discontinuous method and to the LD method. We present computational results in 2-D comparing our method to a recently developed LD fix-up scheme and to the LD scheme. It is demonstrated that our method is a valuable alternative to existing methods.
Reactive Transport Modeling and Geophysical Monitoring of Bioclogging at Reservoir Scale
NASA Astrophysics Data System (ADS)
Surasani, V.; Commer, M.; Ajo Franklin, J. B.; Li, L.; Hubbard, S. S.
2012-12-01
In Microbial-Enhanced-Hydrocarbon-Recovery (MEHR), preferential bioclogging targets the growth of the biofilms (def. immobilized biopolymers with active cells embodied in it) in highly permeable thief zones to enhance sweep efficiency in oil reservoirs. During MEHR, understanding and controlling bioclogging is hindered by the lack of advanced modeling and monitoring tools; these deficiencies contribute to suboptimal performance. Our focus in this study was on developing a systematic approach to understand and monitor bioclogging at the reservoir scale using a combination of reactive transport modeling and geophysical imaging tools (EM & seismic). In this study, we created a realistic reservoir model from a heterogeneous gas reservoir in the Southern Sacramento basin, California; the model well (Citizen Green #1) was characterized using sonic, electrical, nuclear, and NMR logs for hydrologic and geophysical properties. From the simplified 2D log data model, a strip of size 150m x75m with several high permeability streaks is identified for bioclogging simulation experiments. From the NMR log data it is observed that a good linear correlation exist between logarithmic permeability (0.55- 3.34 log (mD)) versus porosity (0.041-0.28). L. mesenteroides was chosen as the model bacteria. In the presence of sucrose, it enzymatically catalyzes the production of dextran, a useful bioclogging agent. Using microbial kinetics from our laboratory experiment and reservoir heterogeneity, a reactive transport model (RTM) is established for two kinds of bioclogging treatments based on whether microbes are present in situ or are supplied externally. In both cases, sucrose media (1.5 M) is injected at the rate of 1 liter/s for 20 days into the center of high permeable strip to stimulate microbes. Simulations show that the high dextran production was deep into the formation from the injection well. This phenomenon can be explained precisely with bacterial kinetics and injection rate. In
Phenrat, Tanapon; Cihan, Abdullah; Kim, Hye-Jin; Mital, Menka; Illangasekare, Tissa; Lowry, Gregory V
2010-12-01
Concentrated suspensions of polymer-modified Fe(0) nanoparticles (NZVI) are injected into heterogeneous porous media for groundwater remediation. This study evaluated the effect of porous media heterogeneity and the dispersion properties including particle concentration, Fe(0) content, and adsorbed polymer mass and layer thickness which are expected to affect the delivery and emplacement of NZVI in heterogeneous porous media in a two-dimensional (2-D) cell. Heterogeneity in hydraulic conductivity had a significant impact on the deposition of NZVI. Polymer modified NZVI followed preferential flow paths and deposited in the regions where fluid shear is insufficient to prevent NZVI agglomeration and deposition. NZVI transported in heterogeneous porous media better at low particle concentration (0.3 g/L) than at high particle concentrations (3 and 6 g/L) due to greater particle agglomeration at high concentration. High Fe(0) content decreased transport during injection due to agglomeration promoted by magnetic attraction. NZVI with a flat adsorbed polymeric layer (thickness ∼30 nm) could not be transported effectively due to pore clogging and deposition near the inlet, while NZVI with a more extended adsorbed layer thickness (i.e., ∼70 nm) were mobile in porous media. This study indicates the importance of characterizing porous media heterogeneity and NZVI dispersion properties as part of the design of a robust delivery strategy for NZVI in the subsurface. PMID:21058703
Voss, Clifford I.; Provost, A.M.
2002-01-01
SUTRA (Saturated-Unsaturated Transport) is a computer program that simulates fluid movement and the transport of either energy or dissolved substances in a subsurface environment. This upgraded version of SUTRA adds the capability for three-dimensional simulation to the former code (Voss, 1984), which allowed only two-dimensional simulation. The code employs a two- or three-dimensional finite-element and finite-difference method to approximate the governing equations that describe the two interdependent processes that are simulated: 1) fluid density-dependent saturated or unsaturated ground-water flow; and 2) either (a) transport of a solute in the ground water, in which the solute may be subject to: equilibrium adsorption on the porous matrix, and both first-order and zero-order production or decay; or (b) transport of thermal energy in the ground water and solid matrix of the aquifer. SUTRA may also be used to simulate simpler subsets of the above processes. A flow-direction-dependent dispersion process for anisotropic media is also provided by the code and is introduced in this report. As the primary calculated result, SUTRA provides fluid pressures and either solute concentrations or temperatures, as they vary with time, everywhere in the simulated subsurface system. SUTRA flow simulation may be employed for two-dimensional (2D) areal, cross sectional and three-dimensional (3D) modeling of saturated ground-water flow systems, and for cross sectional and 3D modeling of unsaturated zone flow. Solute-transport simulation using SUTRA may be employed to model natural or man-induced chemical-species transport including processes of solute sorption, production, and decay. For example, it may be applied to analyze ground-water contaminant transport problems and aquifer restoration designs. In addition, solute-transport simulation with SUTRA may be used for modeling of variable-density leachate movement, and for cross sectional modeling of saltwater intrusion in
A transport based one-dimensional perturbation code for reactivity calculations in metal systems
Wenz, T.R.
1995-02-01
A one-dimensional reactivity calculation code is developed using first order perturbation theory. The reactivity equation is based on the multi-group transport equation using the discrete ordinates method for angular dependence. In addition to the first order perturbation approximations, the reactivity code uses only the isotropic scattering data, but cross section libraries with higher order scattering data can still be used with this code. The reactivity code obtains all the flux, cross section, and geometry data from the standard interface files created by ONEDANT, a discrete ordinates transport code. Comparisons between calculated and experimental reactivities were done with the central reactivity worth data for Lady Godiva, a bare uranium metal assembly. Good agreement is found for isotopes that do not violate the assumptions in the first order approximation. In general for cases where there are large discrepancies, the discretized cross section data is not accurately representing certain resonance regions that coincide with dominant flux groups in the Godiva assembly. Comparing reactivities calculated with first order perturbation theory and a straight {Delta}k/k calculation shows agreement within 10% indicating the perturbation of the calculated fluxes is small enough for first order perturbation theory to be applicable in the modeled system. Computation time comparisons between reactivities calculated with first order perturbation theory and straight {Delta}k/k calculations indicate considerable time can be saved performing a calculation with a perturbation code particularly as the complexity of the modeled problems increase.
Weber, Anne; Ruhl, Aki S; Amos, Richard T
2013-08-01
The reactive and hydraulic efficacy of zero valent iron permeable reactive barriers (ZVI PRBs) is strongly affected by geochemical composition of the groundwater treated. An enhanced version of the geochemical simulation code MIN3P was applied to simulate dominating processes in chlorinated hydrocarbons (CHCs) treating ZVI PRBs including geochemical dependency of ZVI reactivity, gas phase formation and a basic formulation of degassing. Results of target oriented column experiments with distinct chemical conditions (carbonate, calcium, sulfate, CHCs) were simulated to parameterize the model. The simulations demonstrate the initial enhancement of anaerobic iron corrosion due to carbonate and long term inhibition by precipitates (chukanovite, siderite, iron sulfide). Calcium was shown to enhance long term corrosion due to competition for carbonate between siderite, chukanovite, and aragonite, with less inhibition of iron corrosion by the needle like aragonite crystals. Application of the parameterized model to a field site (Bernau, Germany) demonstrated that temporarily enhanced groundwater carbonate concentrations caused an increase in gas phase formation due to the acceleration of anaerobic iron corrosion. PMID:23743511
Viswanathan, H.S.
1996-08-01
The finite element code FEHMN, developed by scientists at Los Alamos National Laboratory (LANL), is a three-dimensional finite element heat and mass transport simulator that can handle complex stratigraphy and nonlinear processes such as vadose zone flow, heat flow and solute transport. Scientists at LANL have been developing hydrologic flow and transport models of the Yucca Mountain site using FEHMN. Previous FEHMN simulations have used an equivalent Kd model to model solute transport. In this thesis, FEHMN is modified making it possible to simulate the transport of a species with a rigorous chemical model. Including the rigorous chemical equations into FEHMN simulations should provide for more representative transport models for highly reactive chemical species. A fully kinetic formulation is chosen for the FEHMN reactive transport model. Several methods are available to computationally implement a fully kinetic formulation. Different numerical algorithms are investigated in order to optimize computational efficiency and memory requirements of the reactive transport model. The best algorithm of those investigated is then incorporated into FEHMN. The algorithm chosen requires for the user to place strongly coupled species into groups which are then solved for simultaneously using FEHMN. The complete reactive transport model is verified over a wide variety of problems and is shown to be working properly. The new chemical capabilities of FEHMN are illustrated by using Los Alamos National Laboratory`s site scale model of Yucca Mountain to model two-dimensional, vadose zone {sup 14}C transport. The simulations demonstrate that gas flow and carbonate chemistry can significantly affect {sup 14}C transport at Yucca Mountain. The simulations also prove that the new capabilities of FEHMN can be used to refine and buttress already existing Yucca Mountain radionuclide transport studies.
Large-Eddy Simulation of Chemically Reactive Pollutant Transport from a Point Source in Urban Area
NASA Astrophysics Data System (ADS)
Du, Tangzheng; Liu, Chun-Ho
2013-04-01
Most air pollutants are chemically reactive so using inert scalar as the tracer in pollutant dispersion modelling would often overlook their impact on urban inhabitants. In this study, large-eddy simulation (LES) is used to examine the plume dispersion of chemically reactive pollutants in a hypothetical atmospheric boundary layer (ABL) in neutral stratification. The irreversible chemistry mechanism of ozone (O3) titration is integrated into the LES model. Nitric oxide (NO) is emitted from an elevated point source in a rectangular spatial domain doped with O3. The LES results are compared well with the wind tunnel results available in literature. Afterwards, the LES model is applied to idealized two-dimensional (2D) street canyons of unity aspect ratio to study the behaviours of chemically reactive plume over idealized urban roughness. The relation among various time scales of reaction/turbulence and dimensionless number are analysed.
Contaminant transport through a coal washery discard reactive wall
Gray, S.C.; Indraratna, B.; Yassini, I.
1999-07-01
This study examines the utilization of coal washery discard (CWD) as an inexpensive and readily available reactive wall material for the treatment of contaminated groundwater within the Illawarra region of New South Wales, Australia. The technology has been applied to a blast furnace slag (BFS) emplacement to attenuate an alkaline plume migrating towards a sensitive marine water body. Preliminary field performance data indicates that the CWD wall is reducing the pH of the plume to acceptable levels for marine ecosystems. The primary removal mechanisms within the CWD have been identified, however, have not be quantified at this stage.
Visualization and Model Quantification of pH-Controlled Reactive Transport in Porous Media
NASA Astrophysics Data System (ADS)
Berkowitz, B.; Edery, Y.; Dror, I.
2014-12-01
We present conservative and reactive transport experiments in a refraction index-matched, three-dimensional, water-saturated porous medium, using a pH indicator as the reactant to follow chemical reactions. The measurements were matched with a particle tracking (PT) modeling approach requiring a minimal set of fitting parameters. The magnitude of reaction during transport through the porous medium can be related to the color change of the pH indicator, via detailed high resolution image analysis, with sequential imaging of the flow cell. The setup yields measurements of the temporally evolving spatial (local) concentration field. The current experiments focused on point injection of a pH-sensitive reactive tracer into a macroscopically uniform flow field containing water at a pH different from that of the injected tracer. Parallel experiments employing a conservative tracer demonstrated the transport to be mildly non-Fickian. A PT model was then used to quantify the spatial and temporal migration of both the conservative and reactive tracer plumes. The PT simulations account for non-Fickian transport within a continuous time random walk framework; model parameters related to the non-Fickian transport were determined from the conservative tracer experiments. An additional term accounting for chemical reaction was established solely from analysis of the reactant concentrations, and significantly, no other fitting parameters were used to quantify the reactive transport experiment. The measurements and analysis emphasize the localized nature of transport and reaction, caused by small-scale concentration fluctuations. In particular, an "extinction radius" for pH-controlled reactive transport processes was defined, which delineates the region in which reactions occur rapidly. The small-scale preferential flows, their relation to the non-Fickian transport, and their influence on reaction dynamics in the system, were also identified.
Analytical Solutions for Sequentially Reactive Transport with Different Retardation Factors
Sun, Y; Buscheck, T A; Mansoor, K; Lu, X
2001-08-01
Integral transforms have been widely used for deriving analytical solutions for solute transport systems. Often, analytical solutions can only be written in closed form in frequency domains and numerical inverse-transforms have to be involved to obtain semi-analytical solutions in the time domain. For this reason, previously published closed form solutions are restricted either to a small number of species or to the same retardation assumption. In this paper, we applied the solution scheme proposed by Bauer et al. in the time domain. Using available analytical solutions of a single species transport with first-order decay without coupling with its parent species concentration as fundamental solutions, a daughter species concentration can be expressed as a linear function of those fundamental solutions. The implementation of the solution scheme is straight forward and exact analytical solutions are derived for one- and three-dimensional transport systems.
Coupled Reactive Transport Modeling of CO2 Injection in Mt. Simon Sandstone Formation, Midwest USA
NASA Astrophysics Data System (ADS)
Liu, F.; Lu, P.; Zhu, C.; Xiao, Y.
2009-12-01
CO2 sequestration in deep geological formations is one of the promising options for CO2 emission reduction. While several large scale CO2 injections in saline aquifers have shown to be successful for the short-term, there is still a lack of fundamental understanding on key issues such as CO2 storage capacity, injectivity, and security over multiple spatial and temporal scales that need to be addressed. To advance these understandings, we applied multi-phase coupled reactive mass transport modeling to investigate the fate of injected CO2 and reservoir responses to the injection into Mt. Simon Formation. We developed both 1-D and 2-D reactive transport models in a radial region of 10,000 m surrounding a CO2 injection well to represent the Mt. Simon sandstone formation, which is a major regional deep saline reservoir in the Midwest, USA. Supercritical CO2 is injected into the formation for 100 years, and the modeling continues till 10,000 years to monitor both short-term and long-term behavior of injected CO2 and the associated rock-fluid interactions. CO2 co-injection with H2S and SO2 is also simulated to represent the flue gases from coal gasification and combustion in the Illinois Basin. The injection of CO2 results in acidified zones (pH ~3 and 5) adjacent to the wellbore, causing progressive water-rock interactions in the surrounding region. In accordance with the extensive dissolution of authigenic K-feldspar, sequential precipitations of secondary carbonates and clay minerals are predicted in this zone. The vertical profiles of CO2 show fingering pattern from the top of the reservoir to the bottom due to the density variation of CO2-impregnated brine, which facilitate convection induced mixing and solubility trapping. Most of the injected CO2 remains within a radial distance of 2500 m at the end of 10,000 years and is sequestered and immobilized by solubility and residual trapping. Mineral trapping via secondary carbonates, including calcite, magnesite
Uranium transport in a crushed granodiorite: experiments and reactive transport modeling.
Dittrich, T M; Reimus, P W
2015-01-01
The primary objective of this study was to develop and demonstrate an experimental method to refine and better parameterize process models for reactive contaminant transport in aqueous subsurface environments and to reduce conservatism in such models without attempting to fully describe the geochemical system. Uranium was used as an example of a moderately adsorbing contaminant because of its relevance in geologic disposal of spent nuclear fuel. A fractured granodiorite from the Grimsel Test Site (GTS) in Switzerland was selected because this system has been studied extensively and field experiments have been conducted with radionuclides including uranium. We evaluated the role of pH, porous media size fraction, and flow interruptions on uranium transport. Rock cores drilled from the GTS were shipped to Los Alamos National Laboratory, characterized by x-ray diffraction and optical microscopy, and used in uranium batch sorption and column breakthrough experiments. A synthetic water was prepared that represented the porewater that would be present after groundwater interacts with bentonite backfill material near a nuclear waste package. Uranium was conservatively transported at pH8.8. Significant adsorption and subsequent desorption was observed at pH ~7, with long desorption tails resulting after switching the column injection solution to uranium-free groundwater. Our experiments were designed to better interrogate this slow desorption behavior. A three-site model predicted sorption rate constants for a pH7.2 solution with a 75-150 μm granodiorite fraction to be 3.5, 0.012, and 0.012 mL/g-h for the forward reactions and 0.49, 0.0025, and 0.001 h(-1) for the reverse reactions. Surface site densities were 1.3, 0.042, and 0.042 μmol/g for the first, second, and third sites, respectively. 10-year simulations show that including a slow binding site increases the arrival time of a uranium pulse by ~70%. PMID:25727688
Reactive transport modeling of ⁹⁰Sr sorption in reactive sandpacks.
Yin, Jun; Jeen, Sung-Wook; Lee, David R; Mayer, K Ulrich
2014-09-15
Strontium-90 ((90)Sr) is one of the most problematic radioactive contaminants in groundwater at nuclear sites. Although (90)Sr is retarded relative to groundwater flow, it is sufficiently mobile and long-lived to require treatment in many hydrogeological settings. A detailed study was performed on the practicality of using granular clinoptilolite as a sandpack around groundwater wells where groundwater is contaminated with (90)Sr and the water table must be lowered. The effectiveness of the reactive sandpack concept and the mechanisms controlling (90)Sr attenuation was investigated by numerical analysis of data obtained from four in situ column experiments. The experiments spanned the range of pore-water velocities that would occur during radial flow through granular clinoptilolite sandpacks. A kinetic sorption model was required to adequately reproduce the experimentally observed (90)Sr behavior. Calibrated first-order kinetic rates were correlated with pore-water velocities. After calibration, three sorption models were used to simulate (90)Sr attenuation for four hypothetical pumping scenarios. Results show that a velocity-dependent kinetic model accurately simulates the observed early breakthrough for high pore-water velocities. The results indicate (1) that reactive sandpacks have good potential for in situ remediation and construction dewatering and (2) that quantitative modeling can aid in the design and application of this novel technique. PMID:25232651
Pore scale modeling of reactive transport involved in geologic CO2 sequestration
Kang, Qinjin; Lichtner, Peter C; Viswanathan, Hari S; Abdel-fattah, Amr I
2009-01-01
We apply a multi-component reactive transport lattice Boltzmann model developed in previolls studies to modeling the injection of a C02 saturated brine into various porous media structures at temperature T=25 and 80 C. The porous media are originally consisted of calcite. A chemical system consisting of Na+, Ca2+, Mg2+, H+, CO2(aq), and CI-is considered. The fluid flow, advection and diHusion of aqueous species, homogeneous reactions occurring in the bulk fluid, as weB as the dissolution of calcite and precipitation of dolomite are simulated at the pore scale. The effects of porous media structure on reactive transport are investigated. The results are compared with continuum scale modeling and the agreement and discrepancy are discussed. This work may shed some light on the fundamental physics occurring at the pore scale for reactive transport involved in geologic C02 sequestration.
Benchmarking a Visual-Basic based multi-component one-dimensional reactive transport modeling tool
NASA Astrophysics Data System (ADS)
Torlapati, Jagadish; Prabhakar Clement, T.
2013-01-01
We present the details of a comprehensive numerical modeling tool, RT1D, which can be used for simulating biochemical and geochemical reactive transport problems. The code can be run within the standard Microsoft EXCEL Visual Basic platform, and it does not require any additional software tools. The code can be easily adapted by others for simulating different types of laboratory-scale reactive transport experiments. We illustrate the capabilities of the tool by solving five benchmark problems with varying levels of reaction complexity. These literature-derived benchmarks are used to highlight the versatility of the code for solving a variety of practical reactive transport problems. The benchmarks are described in detail to provide a comprehensive database, which can be used by model developers to test other numerical codes. The VBA code presented in the study is a practical tool that can be used by laboratory researchers for analyzing both batch and column datasets within an EXCEL platform.
NASA Astrophysics Data System (ADS)
Shah, Preyas; Shaqfeh, Eric S. G.
2015-11-01
Mass transfer to heterogeneous reactive (or porous) surfaces is common in applications like heterogeneous catalysis, and biological porous media transport like drug delivery. This is modeled as advection-diffusion in a shear flow to an inert surface with first order reactive patches. We study transport of point particles using boundary element simulations. We show that the heterogeneous surface can be replaced with a uniform-flux boundary condition related to the Sherwood number (S), aka, the dimensionless flux to the reactive region. In the dilute limit of reactive regions, large-scale interaction between the reactive patches is important. In the dilute limit of inert regions, [S] grows as the reciprocal of the inert area fraction. Based on the method of resistances and numerical results, we provide correlations for [S] for general reactive surfaces and flow conditions. We model finite sized particles as general spheroids, specifically for biological applications. We do Brownian Dynamics simulations to account for hydrodynamic and steric interactions with the flow field and the domain geometry, and compare to the point particle results. We observe that anisotropic particles gave a higher pore transport flux compared to spherical particles at all flow conditions.
NASA Astrophysics Data System (ADS)
Arora, B.; Wainwright, H. M.; Spycher, N.
2013-12-01
This study aims at understanding key hydrogeochemical processes dictating pH behavior and U transport at the Savannah River Site (SRS) F-Area, South Carolina, with particular focus on the impact of chemical and physical heterogeneities. Acidic waste solutions containing low level radioactivity from numerous isotopes were discharged to a series of unlined seepage basins at the F-Area, from 1955 through 1989, which resulted in a nearly 1 km long acidic uranium plume. Reactive facies is a new approach that spatially characterizes linked flow and geochemical properties over large domains, where it is typically challenging to obtain parameters with sufficient resolution for reactive transport modeling. This approach - based on the hypothesis that we can identify geological units that have unique distributions of reactive transport properties - allows us to integrate various types of datasets (e.g., historical data, laboratory analysis, crosshole and surface geophysics) for estimating heterogeneous reactive transport parameters. At the SRS F-Area, data mining and iteration with laboratory analysis identified two reactive facies coincident with the depositional facies, which have distinct distributions of reactive transport properties: %fines, permeability, and Al:Fe ratio (proxy for kaolinite:geothite ratio). The reactive facies over the plume-scale domain was estimated based on measured data (foot-by-foot core analysis, cone penetrometer, crosshole seismic and surface seismic data) and integrated using the Bayesian framework. In parallel, a numerical reactive transport model was developed including saturated and unsaturated flow, and complex geochemical processes such as U(VI) and H+ adsorption (surface complexation) onto sediments and dissolution and precipitation of Al and Fe minerals. By combining the developed reactive transport model with the estimated spatial distribution of reactive transport parameters, we perform stochastic simulations of U and pH plume
Transport of reactive chemicals in sediment-laden streams
NASA Astrophysics Data System (ADS)
Revelli, R.; Ridolfi, L.
This paper deals with the transport of chemicals in a turbulent stream when both sorbing suspended load and decay reactions are present. These conditions, which can be found quite commonly in rivers, give rise to interesting behaviour. Important and not trivial processes are added and interact with the classical diffusive, advective, and dispersive mechanisms. Due to the sorption process, the chemical divides into an aqueous and a sorbed phase which follow different evolutions: the aqueous phase is regulated by turbulent diffusion, advection and shear, while the sorbed one undergoes the same fluid dynamic mechanisms but through the evolution of suspended sediment, which is also subjected to sedimentation. The evolutions of the two phases are not separate, as the sorption-desorption exchanges between the aqueous and sorbed phases connect their dynamics. In turn, the decay reactions, being able to modify the concentrations in the two phases, influence the sorption process and therefore the entire transport dynamics. A complex picture results where several nonlinear interactions occur. The main objective of the work is to obtain the one-dimensional partial differential equation that describes the temporal and spatial dynamics of the depth-averaged concentration of the chemical. Due to the existence of three well separated time scales in the whole transport process, the mathematical homogenization theory is adopted to average the two-dimensional model, and the most general case is dealt with in which sediment transport is unsteady while the reactions are nonlinear and different for the aqueous and sorbed phases. Finally, some examples of real cases are discussed where the influence of unsteady suspended sediment dynamics and the nonlinearity of reactions is analyzed, while the role of the several nonlinear differential terms in the model is highlighted.
NASA Astrophysics Data System (ADS)
Stefansson, A.
2013-12-01
Reaction and reactive transport modeling is becoming an increasingly popular method to study fluid-rock interaction and fluid transport on small to large scales. In this study, fluid-rock experiments were carried out and the observations compared with the results of reaction and reactive transport models. The systems studied included fluid-rock interaction of olivine on one hand and basaltic glass on the other hand with dilute aqueous solutions containing CO2 at acid to neutral pH and temperatures from ambient to 250 °C. The experiments were conducted using batch type experiments in closed reactors and 1-D plug experiments in flow-through reactors and the solution chemistry, the reaction progress, secondary mineralization and porosity changes analyzed as a function of time. The reaction and 1-D reactive transport simulations were conducted with the aid of the PHREEQC program. For the simulations the thermodynamic database for mineral reactions was largely updated and the kinetics of mineral dissolution as well as mineral nucleation and crystal growth was incorporated. According to the experimental results and the reactive transport simulations, olivine and basaltic glass progressively dissolves forming secondary minerals and solutes that are partially transported out of them column (system). The exact reaction path was found to depend on solution composition and pH and reaction progress (time). The mass movement of the system at a particular steady state as well as porosity changes may be divided into three stages. Stage I is characterized by initial olivine or basaltic glass leaching, stage II is characterized by progressive mineral formation and decrease in porosity and stage III is characterized by remobilization of the previously formed secondary minerals and eventual increase in porosity. The reaction and reactive transport modeling was found to simulate reasonable the reaction path as a function of reaction time. However, exact mass movement and time
STOMP-ECKEChem: An Engineering Perspective on Reactive Transport in Geologic Media
White, Mark D.; Fang, Yilin
2012-04-04
ECKEChem (Equilibrium, Conservation, Kinetic Equation Chemistry) is a reactive transport module for the STOMP suite of multifluid subsurface flow and transport simulators that was developed from an engineering perspective. STOMP comprises a suite of operational modes that are distinguished by the solved coupled conservation equations with capabilities for a variety of subsurface applications (e.g., environmental remediation and stewardship, geologic sequestration of greenhouse gases, gas hydrate production, and oil shale production). The ECKEChem module was designed to provide integrated reactive transport capabilities across the suite of STOMP simulator operational modes. The initial application for the ECKEChem module was in the simulation of the mineralization reactions that occurred with the injection of supercritical carbon dioxide into deep Columbia River basalt formations, where it was implemented in the STOMP-CO2 simulator. The STOMP-ECKEChem solution approach to modeling reactive transport in multifluid geologic media is founded on an engineering perspective: (1) sequential non-iterative coupling between the flow and reactive transport is sufficient, (2) reactive transport can be modeled by operator splitting with local geochemistry and global transport, (3) geochemistry can be expressed as a system of coupled nonlinear equilibrium, conservation and kinetic equations, (4) a limited number of kinetic equation forms are used in geochemical practice. This chapter describes the conceptual approach to converting a geochemical reaction network into a series of equilibrium, conservation and kinetic equations, the implementation of ECKEChem in STOMP, the numerical solution approach, and a demonstration of the simulator on a complex application involving desorption of uranium from contaminated field-textured sediments.
Reactive Transport Modeling: An Essential Tool and a New ResearchApproach for the Earth Sciences
Steefel, Carl I.; DePaolo, Donald J.; Lichtner, Peter C.
2005-08-25
Reactive transport modeling is an essential tool for the analysis of coupled physical, chemical, and biological processes in Earth systems, and has additional potential to better integrate the results from focused fundamental research on Earth materials. Appropriately designed models can describe the interactions of competing processes at a range of spatial and time scales, and hence are critical for connecting the advancing capabilities for materials characterization at the atomic scale with the macroscopic behavior of complex Earth systems. Reactive transport modeling has had a significant impact on the treatment of contaminant retardation in the subsurface, the description of elemental and nutrient fluxes between major Earth reservoirs, and in the treatment of deep Earth processes such as metamorphism and magma transport. Active topics of research include the development of pore scale and hybrid, or multiple continua, models to capture the scale dependence of coupled reactive transport processes. Frontier research questions, that are only now being addressed, include the effects of chemical microenvironments, coupled thermal mechanical chemical processes, controls on mineral fluid reaction rates in natural media, and scaling of reactive transport processes from the microscopic to pore to field scale.
Reactive Gas transport in soil: Kinetics versus Local Equilibrium Approach
NASA Astrophysics Data System (ADS)
Geistlinger, Helmut; Jia, Ruijan
2010-05-01
Gas transport through the unsaturated soil zone was studied using an analytical solution of the gas transport model that is mathematically equivalent to the Two-Region model. The gas transport model includes diffusive and convective gas fluxes, interphase mass transfer between the gas and water phase, and biodegradation. The influence of non-equilibrium phenomena, spatially variable initial conditions, and transient boundary conditions are studied. The objective of this paper is to compare the kinetic approach for interphase mass transfer with the standard local equilibrium approach and to find conditions and time-scales under which the local equilibrium approach is justified. The time-scale of investigation was limited to the day-scale, because this is the relevant scale for understanding gas emission from the soil zone with transient water saturation. For the first time a generalized mass transfer coefficient is proposed that justifies the often used steady-state Thin-Film mass transfer coefficient for small and medium water-saturated aggregates of about 10 mm. The main conclusion from this study is that non-equilibrium mass transfer depends strongly on the temporal and small-scale spatial distribution of water within the unsaturated soil zone. For regions with low water saturation and small water-saturated aggregates (radius about 1 mm) the local equilibrium approach can be used as a first approximation for diffusive gas transport. For higher water saturation and medium radii of water-saturated aggregates (radius about 10 mm) and for convective gas transport, the non-equilibrium effect becomes more and more important if the hydraulic residence time and the Damköhler number decrease. Relative errors can range up to 100% and more. While for medium radii the local equilibrium approach describes the main features both of the spatial concentration profile and the time-dependence of the emission rate, it fails completely for larger aggregates (radius about 100 mm
A COMSOL-GEMS interface for modeling coupled reactive-transport geochemical processes
NASA Astrophysics Data System (ADS)
Azad, Vahid Jafari; Li, Chang; Verba, Circe; Ideker, Jason H.; Isgor, O. Burkan
2016-07-01
An interface was developed between COMSOL MultiphysicsTM finite element analysis software and (geo)chemical modeling platform, GEMS, for the reactive-transport modeling of (geo)chemical processes in variably saturated porous media. The two standalone software packages are managed from the interface that uses a non-iterative operator splitting technique to couple the transport (COMSOL) and reaction (GEMS) processes. The interface allows modeling media with complex chemistry (e.g. cement) using GEMS thermodynamic database formats. Benchmark comparisons show that the developed interface can be used to predict a variety of reactive-transport processes accurately. The full functionality of the interface was demonstrated to model transport processes, governed by extended Nernst-Plank equation, in Class H Portland cement samples in high pressure and temperature autoclaves simulating systems that are used to store captured carbon dioxide (CO2) in geological reservoirs.
Multi-scale modeling of multi-component reactive transport in geothermal aquifers
NASA Astrophysics Data System (ADS)
Nick, Hamidreza M.; Raoof, Amir; Wolf, Karl-Heinz; Bruhn, David
2014-05-01
In deep geothermal systems heat and chemical stresses can cause physical alterations, which may have a significant effect on flow and reaction rates. As a consequence it will lead to changes in permeability and porosity of the formations due to mineral precipitation and dissolution. Large-scale modeling of reactive transport in such systems is still challenging. A large area of uncertainty is the way in which the pore-scale information controlling the flow and reaction will behave at a larger scale. A possible choice is to use constitutive relationships relating, for example the permeability and porosity evolutions to the change in the pore geometry. While determining such relationships through laboratory experiments may be limited, pore-network modeling provides an alternative solution. In this work, we introduce a new workflow in which a hybrid Finite-Element Finite-Volume method [1,2] and a pore network modeling approach [3] are employed. Using the pore-scale model, relevant constitutive relations are developed. These relations are then embedded in the continuum-scale model. This approach enables us to study non-isothermal reactive transport in porous media while accounting for micro-scale features under realistic conditions. The performance and applicability of the proposed model is explored for different flow and reaction regimes. References: 1. Matthäi, S.K., et al.: Simulation of solute transport through fractured rock: a higher-order accurate finite-element finite-volume method permitting large time steps. Transport in porous media 83.2 (2010): 289-318. 2. Nick, H.M., et al.: Reactive dispersive contaminant transport in coastal aquifers: Numerical simulation of a reactive Henry problem. Journal of contaminant hydrology 145 (2012), 90-104. 3. Raoof A., et al.: PoreFlow: A Complex pore-network model for simulation of reactive transport in variably saturated porous media, Computers & Geosciences, 61, (2013), 160-174.
A Reactive Transport Simulator for Biogeochemical Processes in Subsurface System
Energy Science and Technology Software Center (ESTSC)
2003-04-01
BIOGEOCHEM is a Fortran code that mumerically simulates the coupled processes of solute transport, microbial population dynamics, microbial metabolism, and geochemical reactions. The potential applications of the code include, but not limited to, (a) sensitivity and uncertainty analyses for assessing the impact of microbial activity on subsurface geochemical systems; (b) extraction of biogeochemical parameter values from field observations or laboratory measurements, (c) helping to design and optimize laboratory biogeochemical experiments, and (d) data integration. Methodmore » of Solution: A finite difference method and a Newton-Raphson technique are used to solve a set of coupled nonlinear partial differential equations and algebraic equations. Practical Application: Environmental analysis, bioremediation performance assessments of radioactive or non-radioactive wase disposal, and academic research.« less
Phase behavior and reactive transport of partial melt in heterogeneous mantle model
NASA Astrophysics Data System (ADS)
Jordan, J.; Hesse, M. A.
2013-12-01
The reactive transport of partial melt is the key process that leads to the chemical and physical differentiation of terrestrial planets and smaller celestial bodies. The essential role of the lithological heterogeneities during partial melting of the mantle is increasingly recognized. How far can enriched melts propagate while interacting with the ambient mantle? Can the melt flow emanating from a fertile heterogeneity be localized through a reactive infiltration feedback in a model without exogenous factors or contrived initial conditions? A full understanding of the role of heterogeneities requires reactive melt transport models that account for the phase behavior of major elements. Previous work on reactive transport in the mantle focuses on trace element partitioning; we present the first nonlinear chromatographic analysis of reactive melt transport in systems with binary solid solution. Our analysis shows that reactive melt transport in systems with binary solid solution leads to the formation of two separate reaction fronts: a slow melting/freezing front along which enthalpy change is dominant and a fast dissolution/precipitation front along which compositional changes are dominated by an ion-exchange process over enthalpy change. An intermediate state forms between these two fronts with a bulk-rock composition and enthalpy that are not necessarily bounded by the bulk-rock composition and enthalpy of either the enriched heterogeneity or the depleted ambient mantle. The formation of this intermediate state makes it difficult to anticipate the porosity changes and hence the stability of reaction fronts. Therefore, we develop a graphical representation for the solution that allows identification of the intermediate state by inspection, for all possible bulk-rock compositions and enthalpies of the heterogeneity and the ambient mantle. We apply the analysis to the partial melting of an enriched heterogeneity. This leads to the formation of moving precipitation
Core-flood experiment for transport of reactive fluids in rocks
NASA Astrophysics Data System (ADS)
Ott, H.; de Kloe, K.; van Bakel, M.; Vos, F.; van Pelt, A.; Legerstee, P.; Bauer, A.; Eide, K.; van der Linden, A.; Berg, S.; Makurat, A.
2012-08-01
Investigation of the transport of reactive fluids in porous rocks is an intriguing but challenging task and relevant in several areas of science and engineering such as geology, hydrogeology, and petroleum engineering. We designed and constructed an experimental setup to investigate physical and chemical processes caused by the flow of reactive and volatile fluids such as supercritical CO2 and/or H2S in geological formations. Potential applications are geological sequestration of CO2 in the frame of carbon capture and storage and acid-gas injection for sulfur disposal and/or enhanced oil recovery. The present paper outlines the design criteria and the realization of reactive transport experiments on the laboratory scale. We focus on the spatial and time evolution of rock and fluid composition as a result of chemical rock fluid interaction and the coupling of chemistry and fluid flow in porous rocks.
Modeling two-dimensional reactive transport using a Godunov-mixed finite element method
NASA Astrophysics Data System (ADS)
James, Andrew I.; Jawitz, James W.
2007-05-01
SummaryThe development of a model to simulate transport of materials in variable-depth flows is discussed. The model numerically approximates solutions to the advection-dispersion-reaction equation using a time-splitting technique where the advective, dispersive, and reactive parts of the equation are solved separately. An explicit finite-volume Godunov method is used to approximate the advective part while a hybridized mixed finite element method is used to solve for the dispersive step. A backward Euler method is used to solve the reactive component. Rather than solving each component once at each time step, the advective and reactive steps are fractionally and symmetrically split around the dispersive step, so that half of a reactive and advective step are solved before and after each dispersive step. Since the dispersive step is implicit, but computationally expensive, while the advective step is explicit but has time step constraints, this allows stable and more efficient schemes to be implemented in contrast to non-split or simple time-split algorithms. This technique allows problems with high grid Peclet numbers, such as transport problems with sharp solute fronts, to be solved without oscillations in the solution and with virtually no artificial diffusion. By applying the technique to variable depth flows, a variety of applications to transport and reaction problems in surface water and unconfined aquifers can be undertaken. Numerical results for several non-reactive and reactive transport problems in one- and two-dimensions are presented. Observed convergence rates are up to second-order for these simulations.
Bailey, Ryan T.; Morway, Eric D.; Niswonger, Richard G.; Gates, Timothy K.
2013-01-01
A numerical model was developed that is capable of simulating multispecies reactive solute transport in variably saturated porous media. This model consists of a modified version of the reactive transport model RT3D (Reactive Transport in 3 Dimensions) that is linked to the Unsaturated-Zone Flow (UZF1) package and MODFLOW. Referred to as UZF-RT3D, the model is tested against published analytical benchmarks as well as other published contaminant transport models, including HYDRUS-1D, VS2DT, and SUTRA, and the coupled flow and transport modeling system of CATHY and TRAN3D. Comparisons in one-dimensional, two-dimensional, and three-dimensional variably saturated systems are explored. While several test cases are included to verify the correct implementation of variably saturated transport in UZF-RT3D, other cases are included to demonstrate the usefulness of the code in terms of model run-time and handling the reaction kinetics of multiple interacting species in variably saturated subsurface systems. As UZF1 relies on a kinematic-wave approximation for unsaturated flow that neglects the diffusive terms in Richards equation, UZF-RT3D can be used for large-scale aquifer systems for which the UZF1 formulation is reasonable, that is, capillary-pressure gradients can be neglected and soil parameters can be treated as homogeneous. Decreased model run-time and the ability to include site-specific chemical species and chemical reactions make UZF-RT3D an attractive model for efficient simulation of multispecies reactive transport in variably saturated large-scale subsurface systems.
Bailey, Ryan T; Morway, Eric D; Niswonger, Richard G; Gates, Timothy K
2013-01-01
A numerical model was developed that is capable of simulating multispecies reactive solute transport in variably saturated porous media. This model consists of a modified version of the reactive transport model RT3D (Reactive Transport in 3 Dimensions) that is linked to the Unsaturated-Zone Flow (UZF1) package and MODFLOW. Referred to as UZF-RT3D, the model is tested against published analytical benchmarks as well as other published contaminant transport models, including HYDRUS-1D, VS2DT, and SUTRA, and the coupled flow and transport modeling system of CATHY and TRAN3D. Comparisons in one-dimensional, two-dimensional, and three-dimensional variably saturated systems are explored. While several test cases are included to verify the correct implementation of variably saturated transport in UZF-RT3D, other cases are included to demonstrate the usefulness of the code in terms of model run-time and handling the reaction kinetics of multiple interacting species in variably saturated subsurface systems. As UZF1 relies on a kinematic-wave approximation for unsaturated flow that neglects the diffusive terms in Richards equation, UZF-RT3D can be used for large-scale aquifer systems for which the UZF1 formulation is reasonable, that is, capillary-pressure gradients can be neglected and soil parameters can be treated as homogeneous. Decreased model run-time and the ability to include site-specific chemical species and chemical reactions make UZF-RT3D an attractive model for efficient simulation of multispecies reactive transport in variably saturated large-scale subsurface systems. PMID:23131109
NASA Astrophysics Data System (ADS)
Lu, Dan; Ye, Ming; Curtis, Gary P.
2015-10-01
While Bayesian model averaging (BMA) has been widely used in groundwater modeling, it is infrequently applied to groundwater reactive transport modeling because of multiple sources of uncertainty in the coupled hydrogeochemical processes and because of the long execution time of each model run. To resolve these problems, this study analyzed different levels of uncertainty in a hierarchical way, and used the maximum likelihood version of BMA, i.e., MLBMA, to improve the computational efficiency. This study demonstrates the applicability of MLBMA to groundwater reactive transport modeling in a synthetic case in which twenty-seven reactive transport models were designed to predict the reactive transport of hexavalent uranium (U(VI)) based on observations at a former uranium mill site near Naturita, CO. These reactive transport models contain three uncertain model components, i.e., parameterization of hydraulic conductivity, configuration of model boundary, and surface complexation reactions that simulate U(VI) adsorption. These uncertain model components were aggregated into the alternative models by integrating a hierarchical structure into MLBMA. The modeling results of the individual models and MLBMA were analyzed to investigate their predictive performance. The predictive logscore results show that MLBMA generally outperforms the best model, suggesting that using MLBMA is a sound strategy to achieve more robust model predictions relative to a single model. MLBMA works best when the alternative models are structurally distinct and have diverse model predictions. When correlation in model structure exists, two strategies were used to improve predictive performance by retaining structurally distinct models or assigning smaller prior model probabilities to correlated models. Since the synthetic models were designed using data from the Naturita site, the results of this study are expected to provide guidance for real-world modeling. Limitations of applying MLBMA to the
Curtis, Gary P.; Lu, Dan; Ye, Ming
2015-01-01
While Bayesian model averaging (BMA) has been widely used in groundwater modeling, it is infrequently applied to groundwater reactive transport modeling because of multiple sources of uncertainty in the coupled hydrogeochemical processes and because of the long execution time of each model run. To resolve these problems, this study analyzed different levels of uncertainty in a hierarchical way, and used the maximum likelihood version of BMA, i.e., MLBMA, to improve the computational efficiency. This study demonstrates the applicability of MLBMA to groundwater reactive transport modeling in a synthetic case in which twenty-seven reactive transport models were designed to predict the reactive transport of hexavalent uranium (U(VI)) based on observations at a former uranium mill site near Naturita, CO. These reactive transport models contain three uncertain model components, i.e., parameterization of hydraulic conductivity, configuration of model boundary, and surface complexation reactions that simulate U(VI) adsorption. These uncertain model components were aggregated into the alternative models by integrating a hierarchical structure into MLBMA. The modeling results of the individual models and MLBMA were analyzed to investigate their predictive performance. The predictive logscore results show that MLBMA generally outperforms the best model, suggesting that using MLBMA is a sound strategy to achieve more robust model predictions relative to a single model. MLBMA works best when the alternative models are structurally distinct and have diverse model predictions. When correlation in model structure exists, two strategies were used to improve predictive performance by retaining structurally distinct models or assigning smaller prior model probabilities to correlated models. Since the synthetic models were designed using data from the Naturita site, the results of this study are expected to provide guidance for real-world modeling. Limitations of applying MLBMA to the
Lu, Dan; Ye, Ming; Curtis, Gary P.
2015-08-01
While Bayesian model averaging (BMA) has been widely used in groundwater modeling, it is infrequently applied to groundwater reactive transport modeling because of multiple sources of uncertainty in the coupled hydrogeochemical processes and because of the long execution time of each model run. To resolve these problems, this study analyzed different levels of uncertainty in a hierarchical way, and used the maximum likelihood version of BMA, i.e., MLBMA, to improve the computational efficiency. Our study demonstrates the applicability of MLBMA to groundwater reactive transport modeling in a synthetic case in which twenty-seven reactive transport models were designed to predict the reactive transport of hexavalent uranium (U(VI)) based on observations at a former uranium mill site near Naturita, CO. Moreover, these reactive transport models contain three uncertain model components, i.e., parameterization of hydraulic conductivity, configuration of model boundary, and surface complexation reactions that simulate U(VI) adsorption. These uncertain model components were aggregated into the alternative models by integrating a hierarchical structure into MLBMA. The modeling results of the individual models and MLBMA were analyzed to investigate their predictive performance. The predictive logscore results show that MLBMA generally outperforms the best model, suggesting that using MLBMA is a sound strategy to achieve more robust model predictions relative to a single model. MLBMA works best when the alternative models are structurally distinct and have diverse model predictions. When correlation in model structure exists, two strategies were used to improve predictive performance by retaining structurally distinct models or assigning smaller prior model probabilities to correlated models. Since the synthetic models were designed using data from the Naturita site, the results of this study are expected to provide guidance for real-world modeling. Finally, limitations of
Lu, Dan; Ye, Ming; Curtis, Gary P.
2015-08-01
While Bayesian model averaging (BMA) has been widely used in groundwater modeling, it is infrequently applied to groundwater reactive transport modeling because of multiple sources of uncertainty in the coupled hydrogeochemical processes and because of the long execution time of each model run. To resolve these problems, this study analyzed different levels of uncertainty in a hierarchical way, and used the maximum likelihood version of BMA, i.e., MLBMA, to improve the computational efficiency. Our study demonstrates the applicability of MLBMA to groundwater reactive transport modeling in a synthetic case in which twenty-seven reactive transport models were designed to predict themore » reactive transport of hexavalent uranium (U(VI)) based on observations at a former uranium mill site near Naturita, CO. Moreover, these reactive transport models contain three uncertain model components, i.e., parameterization of hydraulic conductivity, configuration of model boundary, and surface complexation reactions that simulate U(VI) adsorption. These uncertain model components were aggregated into the alternative models by integrating a hierarchical structure into MLBMA. The modeling results of the individual models and MLBMA were analyzed to investigate their predictive performance. The predictive logscore results show that MLBMA generally outperforms the best model, suggesting that using MLBMA is a sound strategy to achieve more robust model predictions relative to a single model. MLBMA works best when the alternative models are structurally distinct and have diverse model predictions. When correlation in model structure exists, two strategies were used to improve predictive performance by retaining structurally distinct models or assigning smaller prior model probabilities to correlated models. Since the synthetic models were designed using data from the Naturita site, the results of this study are expected to provide guidance for real-world modeling. Finally
NASA Astrophysics Data System (ADS)
Cheng, Wai Chi; Liu, Chun-Ho
2010-05-01
To investigate the detailed momentum and pollutant transports between urban street canyons and the shear layer, a large-eddy simulation (LES) model was developed to calculate the flow and pollutant dispersion in isothermal conditions. The computational domain consisted of three identical two-dimensional (2D) idealized street canyons of unity aspect ratio. The flow field was assumed to be periodic in the horizontal domain boundaries. The subgrid-scale (SGS) stress was calculated by solving the SGS turbulent kinetic energy (TKE) conservation. An area pollutant source with constant pollutant concentration was prescribed on the ground of all streets. Zero pollutant concentration and an open boundary were applied at the domain inflow and outflow, respectively. The quadrant and budget analyses were employed to examine the momentum and pollutant transports at the roof level of the street canyons. Quadrant analyses of the resolved-scale vertical fluxes of momentum and pollutant
Surrogate model approach for improving the performance of reactive transport simulations
NASA Astrophysics Data System (ADS)
Jatnieks, Janis; De Lucia, Marco; Sips, Mike; Dransch, Doris
2016-04-01
Reactive transport models can serve a large number of important geoscientific applications involving underground resources in industry and scientific research. It is common for simulation of reactive transport to consist of at least two coupled simulation models. First is a hydrodynamics simulator that is responsible for simulating the flow of groundwaters and transport of solutes. Hydrodynamics simulators are well established technology and can be very efficient. When hydrodynamics simulations are performed without coupled geochemistry, their spatial geometries can span millions of elements even when running on desktop workstations. Second is a geochemical simulation model that is coupled to the hydrodynamics simulator. Geochemical simulation models are much more computationally costly. This is a problem that makes reactive transport simulations spanning millions of spatial elements very difficult to achieve. To address this problem we propose to replace the coupled geochemical simulation model with a surrogate model. A surrogate is a statistical model created to include only the necessary subset of simulator complexity for a particular scenario. To demonstrate the viability of such an approach we tested it on a popular reactive transport benchmark problem that involves 1D Calcite transport. This is a published benchmark problem (Kolditz, 2012) for simulation models and for this reason we use it to test the surrogate model approach. To do this we tried a number of statistical models available through the caret and DiceEval packages for R, to be used as surrogate models. These were trained on randomly sampled subset of the input-output data from the geochemical simulation model used in the original reactive transport simulation. For validation we use the surrogate model to predict the simulator output using the part of sampled input data that was not used for training the statistical model. For this scenario we find that the multivariate adaptive regression splines
Multicomponent reactive transport in an in situ zero-valent iron cell
Yabusaki, Steven B. ); Cantrell, Kirk J. ); Sass, Bruce; Steefel, Carl
2000-12-01
Data collected from a field study of in situ zero-valent iron treatment for TCE were analyzed in the context of coupled transport and reaction processes. The focus of this analysis was to understand the behavior of chemical components, including contaminants, in groundwater transported through the iron cell of a pilot-scale funnel and gate treatment system. A multicomponent reactive transport simulator was used to simultaneously model mobile and nonmobile components undergoing equilibrium and kinetic reactions including TCE degradation, parallel iron dissolution reactions, precipitation of secondary minerals, and complexation reactions. The resulting mechanistic model of coupled processes reproduced solution chemistry behavior observed in the iron cell with a minimum of calibration. These observations included the destruction of TCE and cis-1,2-DCE; increases in pH and hydrocarbons; and decreases in EH, alkalinity, dissolved O2 and CO2, and major ions (i.e., Ca, Mg, Cl, sulfate, nitrate). Mineral precipitation in the iron zone was critical to correctly predicting these behaviors. The dominant precipitation products were ferrous hydroxide, siderite, aragonite, brucite, and iron sulfide. In the first few centimeters of the reactive iron cell, these precipitation products are predicted to account for a 3% increase in mineral volume per year, which could have implications for the longevity of favorable barrier hydraulics and reactivity. The inclusion of transport was key to understanding the interplay between rates of transport and rates of reaction in the field.
NASA Astrophysics Data System (ADS)
Sonnenthal, E. L.; Wanner, C.
2014-12-01
Stable isotopic systems often show an unexpected range in observed fractionation factors associated with biogeochemical systems. In particular, the ranges in such isotopic systems as Cr, Ca, Li, and C have often been attributed to kinetic effects as well as different biogeochemical mechanisms. Reactive transport models developed to capture the sub-micron-scale transport and reaction processes within the macroscale system (e.g., biofilm to cm-scale) have been successful in simulating the biogeochemical processes associated with bacterial growth and the resultant changes in pore-fluid chemistry and redox conditions. Once such multicontinuum reactive transport models are extended to include equilibrium and kinetic isotopic fractionation, diffusive transport, and fluid-gas equilibria, it becomes possible to quantitatively interpret the isotopic changes observed in experimental and natural or engineered biogeochemical systems. We combine a solid-solution approach for isotopic substitution in minerals with the multiple-continuum reactive-transport approach to interpret the effective fractionation factor observed in experimental systems. Although such systems often have poorly constrained inputs (such as the equilibrium fractionation factor and many of the parameters associated with bacterial growth), by combining several independent contraints on reaction rates (such as lactate consumption, 13C/12C and 87Sr/86Sr in calcite), the range of possible interpretations can often be greatly narrowed. Here we present examples of the modeling approaches and their application to experimental systems to examine why the observed fractionation factors are often different from the theoretical values.
Juxiu Tong; Bill X. Hu; Hai Huang; Luanjin Guo; Jinzhong Yang
2014-03-01
With growing importance of water resources in the world, remediations of anthropogenic contaminations due to reactive solute transport become even more important. A good understanding of reactive rate parameters such as kinetic parameters is the key to accurately predicting reactive solute transport processes and designing corresponding remediation schemes. For modeling reactive solute transport, it is very difficult to estimate chemical reaction rate parameters due to complex processes of chemical reactions and limited available data. To find a method to get the reactive rate parameters for the reactive urea hydrolysis transport modeling and obtain more accurate prediction for the chemical concentrations, we developed a data assimilation method based on an ensemble Kalman filter (EnKF) method to calibrate reactive rate parameters for modeling urea hydrolysis transport in a synthetic one-dimensional column at laboratory scale and to update modeling prediction. We applied a constrained EnKF method to pose constraints to the updated reactive rate parameters and the predicted solute concentrations based on their physical meanings after the data assimilation calibration. From the study results we concluded that we could efficiently improve the chemical reactive rate parameters with the data assimilation method via the EnKF, and at the same time we could improve solute concentration prediction. The more data we assimilated, the more accurate the reactive rate parameters and concentration prediction. The filter divergence problem was also solved in this study.
Moving from Batch to Field Using the RT3D Reactive Transport Modeling System
NASA Astrophysics Data System (ADS)
Clement, T. P.; Gautam, T. R.
2002-12-01
The public domain reactive transport code RT3D (Clement, 1997) is a general-purpose numerical code for solving coupled, multi-species reactive transport in saturated groundwater systems. The code uses MODFLOW to simulate flow and several modules of MT3DMS to simulate the advection and dispersion processes. RT3D employs the operator-split strategy which allows the code solve the coupled reactive transport problem in a modular fashion. The coupling between reaction and transport is defined through a separate module where the reaction equations are specified. The code supports a versatile user-defined reaction option that allows users to define their own reaction system through a Fortran-90 subroutine, known as the RT3D-reaction package. Further a utility code, known as BATCHRXN, allows the users to independently test and debug their reaction package. To analyze a new reaction system at a batch scale, users should first run BATCHRXN to test the ability of their reaction package to model the batch data. After testing, the reaction package can simply be ported to the RT3D environment to study the model response under 1-, 2-, or 3-dimensional transport conditions. This paper presents example problems that demonstrate the methods for moving from batch to field-scale simulations using BATCHRXN and RT3D codes. The first example describes a simple first-order reaction system for simulating the sequential degradation of Tetrachloroethene (PCE) and its daughter products. The second example uses a relatively complex reaction system for describing the multiple degradation pathways of Tetrachloroethane (PCA) and its daughter products. References 1) Clement, T.P, RT3D - A modular computer code for simulating reactive multi-species transport in 3-Dimensional groundwater aquifers, Battelle Pacific Northwest National Laboratory Research Report, PNNL-SA-28967, September, 1997. Available at: http://bioprocess.pnl.gov/rt3d.htm.
NASA Astrophysics Data System (ADS)
Castro, Maria Clara; Patriarche, Delphine; Goblet, Patrick
2005-09-01
Because helium and heat production results from a common source, a continental 4He crustal flux of 4.65 * 10 - 14 mol m - 2 s - 1 has been estimated based on heat flow considerations. In addition, because the observed mantle He / heat flux ratio at the proximity of mid-ocean ridges (6.6 * 10 - 14 mol J - 1 ) is significantly lower than the radiogenic production ratio (1.5 * 10 - 12 mol J - 1 ), the presence of a terrestrial helium-heat imbalance was suggested. The latter could be explained by the presence of a layered mantle in which removal of He is impeded from the lower mantle [R.K. O'Nions, E.R. Oxburgh, Heat and helium in the Earth, Nature 306 (1983) 429-431; E.R. Oxburgh, R.K. O'Nions, Helium loss, tectonics, and the terrestrial heat budget, Science 237 (1987) 1583-1588]. van Keken et al. [P.E. van Keken, C.J. Ballentine, D. Porcelli, A dynamical investigation of the heat and helium imbalance, Earth Planet, Sci. Lett. 188 (2001) 421-434] have recently claimed that the helium-heat imbalance remains a robust observation. Such conclusions, however, were reached under the assumption that a steady-state regime was in place for both tracers and that their transport properties are similar at least in the upper portion of the crust. Here, through 2-D simulations of groundwater flow, heat transfer and 4He transport carried out simultaneously in the Carrizo aquifer and surrounding formations in southwest Texas, we assess the legitimacy of earlier assumptions. Specifically, we show that the driving transport mechanisms for He and heat are of a fundamentally different nature for a high range of permeabilities ( k ≤ 10 - 16 m 2) found in metamorphic and volcanic rocks at all depths in the crust. The assumption that transport properties for these two tracers are similar in the crust is thus unsound. We also show that total 4He / heat flux ratios lower than radiogenic production ratios do not reflect a He deficit in the crust or mantle original reservoir. Instead, they
Upscaling multi-component reactive transport in presence of connected subsurface structures
NASA Astrophysics Data System (ADS)
Willmann, M.; Mañé, R.; Tyukhova, A.
2015-12-01
Heterogeneity in hydraulic conductivity leads to incomplete mixing. Upscaling using the dispersion tensor in the advection-dispersion equation overestimates local mixing. Modelling multi-component reactive transport leads to an overestimation of reaction rates and overall reactions. Multi-rate mass transfer was shown previously to better represent mixing. But it is still unclear under what conditions this linear model is able to represent the underlying non-linear process. We study explicit multi-component transport in heterogeneous aquifers for the example of calcite-dissolution. We compare different types of heterogeneity from intermediately well connected (multigaussian) fields to very well connected fields. The fundamental difference stems from their connectivity structure. We observe for the well connected field different dominating channels with an almost uniform advective velocity while the multigaussian fields show dominating channels with a varying advective velocity. Then, we compare our results with an effective reactive mass transfer model where the distribution of exchanges rates or the memory function are derived from information of the hydraulic conductivity field only. We see that reactive multi-rate models show a good agreement for the well connected fields where the connected channels are more or less homogeneous and the immobile inclusions are of more or less equal size. We find connectivity important for upscaling reactive transport in highly heterogeneous conductivity fields.
Mieles, John; Zhan, Hongbin
2012-06-01
The permeable reactive barrier (PRB) remediation technology has proven to be more cost-effective than conventional pump-and-treat systems, and has demonstrated the ability to rapidly reduce the concentrations of specific chemicals of concern (COCs) by up to several orders of magnitude in some scenarios. This study derives new steady-state analytical solutions to multispecies reactive transport in a PRB-aquifer (dual domain) system. The advantage of the dual domain model is that it can account for the potential existence of natural degradation in the aquifer, when designing the required PRB thickness. The study focuses primarily on the steady-state analytical solutions of the tetrachloroethene (PCE) serial degradation pathway and secondly on the analytical solutions of the parallel degradation pathway. The solutions in this study can also be applied to other types of dual domain systems with distinct flow and transport properties. The steady-state analytical solutions are shown to be accurate and the numerical program RT3D is selected for comparison. The results of this study are novel in that the solutions provide improved modeling flexibility including: 1) every species can have unique first-order reaction rates and unique retardation factors, and 2) daughter species can be modeled with their individual input concentrations or solely as byproducts of the parent species. The steady-state analytical solutions exhibit a limitation that occurs when interspecies reaction rate factors equal each other, which result in undefined solutions. Excel spreadsheet programs were created to facilitate prompt application of the steady-state analytical solutions, for both the serial and parallel degradation pathways. PMID:22579667
NASA Astrophysics Data System (ADS)
Niu, J.; Phanikumar, M. S.
2012-12-01
Understanding and quantifying the interactions between hydro-climatic processes and the fate and transport of aquatic pollutants and the resultant threats to human and ecosystem health is a high priority research area in many parts of the world. In the Great Lakes region, harmful algal blooms, increased beach closures due to microbiological pollution and drinking water related issues continue to be causes for concern in recent years highlighting the need for accurate transport models. In this presentation we describe the development of a watershed-scale multi-component reactive transport modeling framework to describe fluxes of nutrients and bacteria exported to the Great Lakes. We describe an operator-splitting strategy combined with a particle transport modeling approach with reactions to describe transport in different hydrologic units with interactions between domains. The algorithms are tested using analytical solutions (where available), data from plot-scale experiments and monitoring data from watersheds in the Great Lakes region.
NASA Astrophysics Data System (ADS)
Leal, Allan M. M.; Kulik, Dmitrii A.; Kosakowski, Georg
2016-02-01
We present a numerical method for multiphase chemical equilibrium calculations based on a Gibbs energy minimization approach. The method can accurately and efficiently determine the stable phase assemblage at equilibrium independently of the type of phases and species that constitute the chemical system. We have successfully applied our chemical equilibrium algorithm in reactive transport simulations to demonstrate its effective use in computationally intensive applications. We used FEniCS to solve the governing partial differential equations of mass transport in porous media using finite element methods in unstructured meshes. Our equilibrium calculations were benchmarked with GEMS3K, the numerical kernel of the geochemical package GEMS. This allowed us to compare our results with a well-established Gibbs energy minimization algorithm, as well as their performance on every mesh node, at every time step of the transport simulation. The benchmark shows that our novel chemical equilibrium algorithm is accurate, robust, and efficient for reactive transport applications, and it is an improvement over the Gibbs energy minimization algorithm used in GEMS3K. The proposed chemical equilibrium method has been implemented in Reaktoro, a unified framework for modeling chemically reactive systems, which is now used as an alternative numerical kernel of GEMS.
Enhancing the design of in situ chemical barriers with multicomponent reactive transport modeling
Sevougian, S.D.; Steefel, C.I.; Yabusaki, S.B.
1994-11-01
This paper addresses the need for systematic control of field-scale performance in the emplacement and operation of in situ chemical treatment barriers; in particular, it addresses the issue of how the local coupling of reaction kinetics and material heterogeneities at the laboratory or bench scale can be accurately upscaled to the field. The authors have recently developed modeling analysis tools that can explicitly account for all relevant chemical reactions that accompany the transport of reagents and contaminants through a chemically and physically heterogeneous subsurface rock or soil matrix. These tools are incorporated into an enhanced design methodology for in situ chemical treatment technologies, and the new methodology is demonstrated in the ongoing design of a field experiment for the In Situ Redox Manipulation (ISRM) project at the U.S. Department of Energy (DOE) Hanford Site. The ISRM design approach, which systematically integrates bench-scale and site characterization information, provides an ideal test for the new reactive transport techniques. The need for the enhanced chemistry capability is demonstrated by an example that shows how intra-aqueous redox kinetics can affect the transport of reactive solutes. Simulations are carried out on massively parallel computer architectures to resolve the influence of multiscale heterogeneities on multicomponent, multidimensional reactive transport. The technology will soon be available to design larger-scale remediation schemes.
Reactive Transport Modeling of Microbe-mediated Fe (II) Oxidation for Enhanced Oil Recovery
NASA Astrophysics Data System (ADS)
Surasani, V.; Li, L.
2011-12-01
Microbially Enhanced Oil Recovery (MEOR) aims to improve the recovery of entrapped heavy oil in depleted reservoirs using microbe-based technology. Reservoir ecosystems often contain diverse microbial communities those can interact with subsurface fluids and minerals through a network of nutrients and energy fluxes. Microbe-mediated reactions products include gases, biosurfactants, biopolymers those can alter the properties of oil and interfacial interactions between oil, brine, and rocks. In addition, the produced biomass and mineral precipitates can change the reservoir permeability profile and increase sweeping efficiency. Under subsurface conditions, the injection of nitrate and Fe (II) as the electron acceptor and donor allows bacteria to grow. The reaction products include minerals such as Fe(OH)3 and nitrogen containing gases. These reaction products can have large impact on oil and reservoir properties and can enhance the recovery of trapped oil. This work aims to understand the Fe(II) oxidation by nitrate under conditions relevant to MEOR. Reactive transport modeling is used to simulate the fluid flow, transport, and reactions involved in this process. Here we developed a complex reactive network for microbial mediated nitrate-dependent Fe (II) oxidation that involves both thermodynamic controlled aqueous reactions and kinetic controlled Fe (II) mineral reaction. Reactive transport modeling is used to understand and quantify the coupling between flow, transport, and reaction processes. Our results identify key parameter controls those are important for the alteration of permeability profile under field conditions.
Reactive transport LBM model for CO2 injection in fractured reservoirs
NASA Astrophysics Data System (ADS)
Tian, Zhiwei; Xing, Huilin; Tan, Yunliang; Gu, Sai; Golding, Suzanne D.
2016-01-01
A geochemical LBM model has been developed to simulate the CO2 injection in homogeneous porous media in our previous work. That model has the ability to investigate the coupled reactive transport processes with reactants and products ions transport, matrix dissolution, and dissolution induced porosity change. In the present work, the model is extended to study the reactive transport properties in "fractured" media. Two kinds of fractures are investigated: one is straightforward along the centerline, and the other is inclined. The reaction rate distribution and evolution are analyzed at different time steps. The dissolution property of fracture edges is also studied, the bottom edge dissolution rate is generally higher than that of the upper edge in inclined fractured media. The porosity change becomes more and more obvious with the increase of time steps, as well as the edge porosity profiles. For the different fracture width, the dissolution rate and edge porosity become higher with the increase of fracture width. All the results show that the present model has the capability to numerically investigate CO2 injection and reactive transport in fractured reservoirs.
NASA Astrophysics Data System (ADS)
Leal, Allan M. M.; Blunt, Martin J.; LaForce, Tara C.
2014-04-01
Chemical equilibrium calculations are essential for many environmental problems. It is also a fundamental tool for chemical kinetics and reactive transport modelling, since these applications may require hundreds to billions equilibrium calculations in a single simulation. Therefore, an equilibrium method for such critical applications must be very efficient, robust and accurate. In this work we demonstrate the potential effectiveness of a novel Gibbs energy minimisation algorithm for reactive transport simulations. The algorithm includes strategies to converge from poor initial guesses; capabilities to specify non-linear equilibrium constraints such as pH of an aqueous solution and activity or fugacity of a species; a rigorous phase stability test to determine the unstable phases; and a strategy to boost the convergence speed of the calculations to quadratic rates, requiring only few iterations to converge. We use this equilibrium method to solve geochemical problems relevant to carbon storage in saline aquifers, where aqueous, gaseous and minerals phases are present. The problems are formulated to mimic the ones found in kinetics and transport simulations, where a sequence of equilibrium calculations are performed, each one using the previous solution as the initial guess. The efficiency and convergence rates of the calculations are presented, which require an average of 1-2 iterations. These results indicate that critical applications such as chemical kinetics and reactive transport modelling can potentially benefit by using this multiphase equilibrium algorithm.
Reactive transport in a partially molten system with binary solid solution
NASA Astrophysics Data System (ADS)
Jordan, Jacob S.; Hesse, Marc A.
2015-12-01
Melt extraction from the Earth's mantle through high-porosity channels is required to explain the composition of the oceanic crust. Feedbacks from reactive melt transport are thought to localize melt into a network of high-porosity channels. Recent studies invoke lithological heterogeneities in the Earth's mantle to seed the localization of partial melts. Therefore, it is necessary to understand the reaction fronts that form as melt flows across the lithological interface between the heterogeneity and the ambient mantle. Here we present a chromatographic analysis of reactive melt transport across lithological boundaries, using the theory of hyperbolic conservation laws. This is an extension of linear trace element chromatography to the coupling of major elements and energy transport. Our analysis allows the prediction of the nonlinear feedbacks that arise in reactive melt transport due to changes in porosity. This study considers the special case of a partially molten porous medium with binary solid solution. As melt traverses a lithological contact, binary solid solution leads to the formation of a reacted zone between an advancing reaction front and the initial contact. The analysis also shows that the behavior of a fertile heterogeneity depends on its absolute concentration, in addition to compositional differences between itself and the refractory background. We present a regime diagram that predicts if melt emanating from a fertile heterogeneity localizes into high-porosity channels or develops a zero porosity shell. The theoretical framework presented here provides a useful tool for understanding nonlinear feedbacks in reactive melt transport, because it can be extended to more complex and realistic phase behaviors.
NASA Astrophysics Data System (ADS)
Oates, Peter M.; Castenson, Catherine; Harvey, Charles F.; Polz, Martin; Culligan, Patricia
2005-05-01
We demonstrate a method to study reactive microbial transport in saturated translucent porous media using the bacteria Pseudomonas fluorescens 5RL genetically engineered to carry a plasmid with bioluminescence genes inducible by salicylate. Induced bacteria were injected into a cryolite grain filled chamber saturated with a sterile non-growth-promoting (phosphorus limited) chemical mixture containing salicylate as an aromatic hydrocarbon analogue. The amount of light produced by the bacteria serves as an estimator of the relative efficiency of aerobic biodegradation since bioluminescence is dependent on both salicylate and oxygen but only consumes oxygen. Bioluminescence was captured with a digital camera and analyzed to study the evolving spatial pattern of the bulk oxygen consuming reactions. As fluid flow transported the bacteria through the chamber, bioluminescence was observed to initially increase until an oxygen depletion zone developed behind the advective front. Bacterial transport was modeled with the advection dispersion equation and oxygen concentration was modeled assuming bacterial consumption via Monod kinetics with consideration of additional effects of rate-limited mass transfer from residual gas bubbles. Consistent with previous measurements, bioluminescence was considered proportional to oxygen consumed. Using the observed bioluminescence, model parameters were fit that were consistent with literature values and produced results in good agreement with the experimental data. These findings demonstrate potential for using this method to investigate the complex spatial and temporal dynamics of reactive microbial transport in saturated porous media.
Oates, Peter M; Castenson, Catherine; Harvey, Charles F; Polz, Martin; Culligan, Patricia
2005-05-01
We demonstrate a method to study reactive microbial transport in saturated translucent porous media using the bacteria Pseudomonas fluorescens 5RL genetically engineered to carry a plasmid with bioluminescence genes inducible by salicylate. Induced bacteria were injected into a cryolite grain filled chamber saturated with a sterile non-growth-promoting (phosphorus limited) chemical mixture containing salicylate as an aromatic hydrocarbon analogue. The amount of light produced by the bacteria serves as an estimator of the relative efficiency of aerobic biodegradation since bioluminescence is dependent on both salicylate and oxygen but only consumes oxygen. Bioluminescence was captured with a digital camera and analyzed to study the evolving spatial pattern of the bulk oxygen consuming reactions. As fluid flow transported the bacteria through the chamber, bioluminescence was observed to initially increase until an oxygen depletion zone developed behind the advective front. Bacterial transport was modeled with the advection dispersion equation and oxygen concentration was modeled assuming bacterial consumption via Monod kinetics with consideration of additional effects of rate-limited mass transfer from residual gas bubbles. Consistent with previous measurements, bioluminescence was considered proportional to oxygen consumed. Using the observed bioluminescence, model parameters were fit that were consistent with literature values and produced results in good agreement with the experimental data. These findings demonstrate potential for using this method to investigate the complex spatial and temporal dynamics of reactive microbial transport in saturated porous media. PMID:15854718
Abiotic/biotic coupling in the rhizosphere: a reactive transport modeling analysis
Lawrence, Corey R.; Steefel, Carl; Maher, Kate
2014-01-01
A new generation of models is needed to adequately simulate patterns of soil biogeochemical cycling in response changing global environmental drivers. For example, predicting the influence of climate change on soil organic matter storage and stability requires models capable of addressing complex biotic/abiotic interactions of rhizosphere and weathering processes. Reactive transport modeling provides a powerful framework simulating these interactions and the resulting influence on soil physical and chemical characteristics. Incorporation of organic reactions in an existing reactive transport model framework has yielded novel insights into soil weathering and development but much more work is required to adequately capture root and microbial dynamics in the rhizosphere. This endeavor provides many advantages over traditional soil biogeochemical models but also many challenges.
Reactive Transport Modeling Approach and its Initial Saltcake Dilution Chemical Modeling
Onishi, Yasuo
2002-11-29
During waste retrieval, chemical reactions, waste property changes, and waste movements/mixing interact. Thus,to be accurate, a waste process assessment methodology must account for these physical and chemical waste characteristics and mechanisms. This study provides suggestions for column tests and simulation modeling efforts to investigate saltwell pumping of Hanford Tank S-112. In addition, GMIN chemical modeling was initiated for S-112 saltcake dilution with 50% and 100% water as the first step of evaluating the feasibility of the reactive transport code ARIEL as a waste retrieval assessment methodology. The chemical modeling predicted the S-112 saltcake chemistry reasonably well. Although it is too early to conclude the usefulness of this reactive transport modeling approach, it is worth further evaluating its applicability to the waste retrieval process.