3D numerical simulation of the transport of chemical signature compounds from buried landmines
NASA Astrophysics Data System (ADS)
Irrazabal, Maik; Borrero, Ernesto; Briano, Julio G.; Castro, Miguel; Hernandez, Samuel P.
2005-06-01
The transport of the chemical signature compounds from buried landmines in a three-dimensional (3D) array has been numerically modeled using the finite-volume technique. Compounds such as trinitrotoluene, dinitrotoluene, and their degradation products, are semi volatile and somewhat soluble in water. Furthermore, they can strongly adsorb to the soil and undergo chemical and biological degradation. Consequently, the spatial and temporal concentration distributions of such chemicals depend on the mobility of the water and gaseous phases, their molecular and mechanical diffusion, adsorption characteristics, soil water content, compaction, and environmental factors. A 3D framework is required since two-dimensional (2D) symmetry may easily fade due to terrain topography: non-flat surfaces, soil heterogeneity, or underground fractures. The spatial and temporal distribution of the chemical-signature-compounds, in an inclined grid has been obtained. The fact that the chemicals may migrate horizontally, giving higher surface concentrations at positions not directly on top of the objects, emphasizes the need for understanding the transport mechanism when a chemical detector is used. Deformation in the concentration contours after rainfall is observed in the inclined surface and is attributed to both: the advective flux, and to the water flux at the surface caused by the slope. The analysis of the displacements in the position of the maximum concentrations at the surface, respect to the actual location of the mine, in an inclined system, is presented.
Ozone formation during an episode over Europe: A 3-D chemical/transport model simulation
NASA Technical Reports Server (NTRS)
Berntsen, Terje; Isaksen, Ivar S. A.
1994-01-01
A 3-D regional photochemical tracer/transport model for Europe and the Eastern Atlantic has been developed based on the NASA/GISS CTM. The model resolution is 4x5 degrees latitude and longitude with 9 layers in the vertical (7 in the troposphere). Advective winds, convection statistics and other meteorological data from the NASA/GISS GCM are used. An extensive gas-phase chemical scheme based on the scheme used in our global 2D model has been incorporated in the 3D model. In this work ozone formation in the troposphere is studied with the 3D model during a 5 day period starting June 30. Extensive local ozone production is found and the relationship between the source regions and the downwind areas are discussed. Variations in local ozone formation as a function of total emission rate, as well as the composition of the emissions (HC/NO(x)) ratio and isoprene emissions) are elucidated. An important vertical transport process in the troposphere is by convective clouds. The 3D model includes an explicit parameterization of this process. It is shown that this process has significant influence on the calculated surface ozone concentrations.
Estimation of Atmospheric Methane Surface Fluxes Using a Global 3-D Chemical Transport Model
NASA Astrophysics Data System (ADS)
Chen, Y.; Prinn, R.
2003-12-01
Accurate determination of atmospheric methane surface fluxes is an important and challenging problem in global biogeochemical cycles. We use inverse modeling to estimate annual, seasonal, and interannual CH4 fluxes between 1996 and 2001. The fluxes include 7 time-varying seasonal (3 wetland, rice, and 3 biomass burning) and 3 steady aseasonal (animals/waste, coal, and gas) global processes. To simulate atmospheric methane, we use the 3-D chemical transport model MATCH driven by NCEP reanalyzed observed winds at a resolution of T42 ( ˜2.8° x 2.8° ) in the horizontal and 28 levels (1000 - 3 mb) in the vertical. By combining existing datasets of individual processes, we construct a reference emissions field that represents our prior guess of the total CH4 surface flux. For the methane sink, we use a prescribed, annually-repeating OH field scaled to fit methyl chloroform observations. MATCH is used to produce both the reference run from the reference emissions, and the time-dependent sensitivities that relate individual emission processes to observations. The observational data include CH4 time-series from ˜15 high-frequency (in-situ) and ˜50 low-frequency (flask) observing sites. Most of the high-frequency data, at a time resolution of 40-60 minutes, have not previously been used in global scale inversions. In the inversion, the high-frequency data generally have greater weight than the weekly flask data because they better define the observational monthly means. The Kalman Filter is used as the optimal inversion technique to solve for emissions between 1996-2001. At each step in the inversion, new monthly observations are utilized and new emissions estimates are produced. The optimized emissions represent deviations from the reference emissions that lead to a better fit to the observations. The seasonal processes are optimized for each month, and contain the methane seasonality and interannual variability. The aseasonal processes, which are less variable, are
MT3D was first developed by Chunmiao Zheng in 1990 at S.S. Papadopulos & Associates, Inc. with partial support from the U.S. Environmental Protection Agency (USEPA). Starting in 1990, MT3D was released as a pubic domain code from the USEPA. Commercial versions with enhanced capab...
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.
NASA Technical Reports Server (NTRS)
Ott, Lesley; Pickering, Kenneth; Stenchikov, Georgiy; Allen, Dale; DeCaria, Alex; Ridley, Brian; Lin, Ruei-Fong; Lang, Steve; Tao, Wei-Kuo
2009-01-01
A 3-D cloud scale chemical transport model that includes a parameterized source of lightning NO(x), based on observed flash rates has been used to simulate six midlatitude and subtropical thunderstorms observed during four field projects. Production per intracloud (P(sub IC) and cloud-to-ground (P(sub CG)) flash is estimated by assuming various values of P(sub IC) and P(sub CG) for each storm and determining which production scenario yields NO(x) mixing ratios that compare most favorably with in-cloud aircraft observations. We obtain a mean P(sub CG) value of 500 moles NO (7 kg N) per flash. The results of this analysis also suggest that on average, P(sub IC) may be nearly equal to P(sub CG), which is contrary to the common assumption that intracloud flashes are significantly less productive of NO than are cloud-to-ground flashes. This study also presents vertical profiles of the mass of lightning NO(x), after convection based on 3-D cloud-scale model simulations. The results suggest that following convection, a large percentage of lightning NO(x), remains in the middle and upper troposphere where it originated, while only a small percentage is found near the surface. The results of this work differ from profiles calculated from 2-D cloud-scale model simulations with a simpler lightning parameterization that were peaked near the surface and in the upper troposphere (referred to as a "C-shaped" profile). The new model results (a backward C-shaped profile) suggest that chemical transport models that assume a C-shaped vertical profile of lightning NO(x) mass may place too much mass neat the surface and too little in the middle troposphere.
3D Multigroup Sn Neutron Transport Code
Energy Science and Technology Software Center (ESTSC)
2001-02-14
ATTILA is a 3D multigroup transport code with arbitrary order ansotropic scatter. The transport equation is solved in first order form using a tri-linear discontinuous spatial differencing on an arbitrary tetrahedral mesh. The overall solution technique is source iteration with DSA acceleration of the scattering source. Anisotropic boundary and internal sources may be entered in the form of spherical harmonics moments. Alpha and k eigenvalue problems are allowed, as well as fixed source problems. Forwardmore » and adjoint solutions are available. Reflective, vacumn, and source boundary conditions are available. ATTILA can perform charged particle transport calculations using slowing down (CSD) terms. ATTILA can also be used to peform infra-red steady-state calculations for radiative transfer purposes.« less
3D Multigroup Sn Neutron Transport Code
McGee, John; Wareing, Todd; Pautz, Shawn
2001-02-14
ATTILA is a 3D multigroup transport code with arbitrary order ansotropic scatter. The transport equation is solved in first order form using a tri-linear discontinuous spatial differencing on an arbitrary tetrahedral mesh. The overall solution technique is source iteration with DSA acceleration of the scattering source. Anisotropic boundary and internal sources may be entered in the form of spherical harmonics moments. Alpha and k eigenvalue problems are allowed, as well as fixed source problems. Forward and adjoint solutions are available. Reflective, vacumn, and source boundary conditions are available. ATTILA can perform charged particle transport calculations using slowing down (CSD) terms. ATTILA can also be used to peform infra-red steady-state calculations for radiative transfer purposes.
MPSalsa 3D Simulations of Chemically Reacting Flows
Many important scientific and engineering applications require a detailed analysis of complex systems with coupled fluid flow, thermal energy transfer, mass transfer and nonequilibrium chemical reactions. Currently, computer simulations of these complex reacting flow problems are limited to idealized systems in one or two spatial dimensions when coupled with a detailed, fundamental chemistry model. The goal of our research is to develop, analyze and implement advanced MP numerical algorithms that will allow high resolution 3D simulations with an equal emphasis on fluid flow and chemical kinetics modeling. In our research, we focus on the development of new, fully coupled, implicit solution strategies that are based on robust MP iterative solution methods (copied from http://www.cs.sandia.gov/CRF/MPSalsa/). These simulations are needed for scientific and technical areas such as: combustion research for transportation, atmospheric chemistry modeling for pollution studies, chemically reacting flow models for analysis and control of manufacturing processes, surface catalytic reactors for methane to methanol conversion and chemical vapor deposition (CVD) process modeling for production of advanced semiconductor materials (http://www.cs.sandia.gov/CRF/MPSalsa/).
This project website provides six QuickTime videos of these simulations, along with a small image gallery and slideshow animations. A list of related publications and conference presentations is also made available.
Quantum transport through 3D Dirac materials
Salehi, M.; Jafari, S.A.
2015-08-15
Bismuth and its alloys provide a paradigm to realize three dimensional materials whose low-energy effective theory is given by Dirac equation in 3+1 dimensions. We study the quantum transport properties of three dimensional Dirac materials within the framework of Landauer–Büttiker formalism. Charge carriers in normal metal satisfying the Schrödinger equation, can be split into four-component with appropriate matching conditions at the boundary with the three dimensional Dirac material (3DDM). We calculate the conductance and the Fano factor of an interface separating 3DDM from a normal metal, as well as the conductance through a slab of 3DDM. Under certain circumstances the 3DDM appears transparent to electrons hitting the 3DDM. We find that electrons hitting the metal-3DDM interface from metallic side can enter 3DDM in a reversed spin state as soon as their angle of incidence deviates from the direction perpendicular to interface. However the presence of a second interface completely cancels this effect.
Quantum transport through 3D Dirac materials
NASA Astrophysics Data System (ADS)
Salehi, M.; Jafari, S. A.
2015-08-01
Bismuth and its alloys provide a paradigm to realize three dimensional materials whose low-energy effective theory is given by Dirac equation in 3+1 dimensions. We study the quantum transport properties of three dimensional Dirac materials within the framework of Landauer-Büttiker formalism. Charge carriers in normal metal satisfying the Schrödinger equation, can be split into four-component with appropriate matching conditions at the boundary with the three dimensional Dirac material (3DDM). We calculate the conductance and the Fano factor of an interface separating 3DDM from a normal metal, as well as the conductance through a slab of 3DDM. Under certain circumstances the 3DDM appears transparent to electrons hitting the 3DDM. We find that electrons hitting the metal-3DDM interface from metallic side can enter 3DDM in a reversed spin state as soon as their angle of incidence deviates from the direction perpendicular to interface. However the presence of a second interface completely cancels this effect.
NASA Technical Reports Server (NTRS)
Ott, Lesley E.; Pickering, Kenneth E.; Stenchikov, Georgiy L.; Huntrieser, Heidi; Schumann, Ulrich
2006-01-01
The July 21,1998 thunderstonn observed during the European Lightning Nitrogen Oxides Project (EULINOX) project was simulated using the three-dimensional Goddard Cumulus Ensemble (GCE) model. The simulation successfully reproduced a number of observed storm features including the splitting of the original cell into a southern cell which developed supercell characteristics, and a northern cell which became multicellular. Output from the GCE simulation was used to drive an offline cloud-scale chemical transport model which calculates tracer transport and includes a parameterization of lightning NO(x) production which uses observed flash rates as input. Estimates of lightning NO(x) production were deduced by assuming various values of production per intracloud and production per cloud-to-ground flash and comparing the results with in-cloud aircraft observations. The assumption that both types of flashes produce 360 moles of NO per flash on average compared most favorably with column mass and probability distribution functions calculated from observations. This assumed production per flash corresponds to a global annual lightning NOx source of 7 Tg N per yr. Chemical reactions were included in the model to evaluate the impact of lightning NO(x), on ozone. During the storm, the inclusion of lightning NOx in the model results in a small loss of ozone (on average less than 4 ppbv) at all model levels. Simulations of the chemical environment in the 24 hours following the storm show on average a small increase in the net production of ozone at most levels resulting from lightning NO(x), maximizing at approximately 5 ppbv per day at 5.5 km. Between 8 and 10.5 km, lightning NO(x) causes decreased net ozone production.
3D printing of versatile reactionware for chemical synthesis.
Kitson, Philip J; Glatzel, Stefan; Chen, Wei; Lin, Chang-Gen; Song, Yu-Fei; Cronin, Leroy
2016-05-01
In recent decades, 3D printing (also known as additive manufacturing) techniques have moved beyond their traditional applications in the fields of industrial manufacturing and prototyping to increasingly find roles in scientific research contexts, such as synthetic chemistry. We present a general approach for the production of bespoke chemical reactors, termed reactionware, using two different approaches to extrusion-based 3D printing. This protocol describes the printing of an inert polypropylene (PP) architecture with the concurrent printing of soft material catalyst composites, using two different 3D printer setups. The steps of the PROCEDURE describe the design and preparation of a 3D digital model of the desired reactionware device and the preparation of this model for use with fused deposition modeling (FDM) type 3D printers. The protocol then further describes the preparation of composite catalyst-silicone materials for incorporation into the 3D-printed device and the steps required to fabricate a reactionware device. This combined approach allows versatility in the design and use of reactionware based on the specific needs of the experimental user. To illustrate this, we present a detailed procedure for the production of one such reactionware device that will result in the production of a sealed reactor capable of effecting a multistep organic synthesis. Depending on the design time of the 3D model, and including time for curing and drying of materials, this procedure can be completed in ∼3 d. PMID:27077333
2D-3D MIGRATION AND CONFORMATIONAL MULTIPLICATION OF CHEMICALS IN LARGE CHEMICAL INVENTORIES
Chemical interactions are three-dimensional (3D) in nature and require modeling chemicals as 3D entities. In turn, using 3D models of chemicals leads to the realization that a single 2D structure can have hundreds of different conformations, and the electronic properties of these...
3-D UNSTRUCTURED HEXAHEDRAL-MESH Sn TRANSPORT METHODS
J. MOREL; J. MCGHEE; ET AL
2000-11-01
This is the final report of a three-year, Laboratory-Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). We have developed a method for solving the neutral-particle transport equation on 3-D unstructured hexahedral meshes using a S{sub n} discretization in angle in conjunction with a discontinuous finite-element discretization in space and a multigroup discretization in energy. Previous methods for solving this equation in 3-D have been limited to rectangular meshes. The unstructured-mesh method that we have developed is far more efficient for solving problems with complex 3-D geometric features than rectangular-mesh methods. In spite of having to make several compromises in our spatial discretization technique and our iterative solution technique, our method has been found to be both accurate and efficient for a broad class of problems.
A non-conforming 3D spherical harmonic transport solver
Van Criekingen, S.
2006-07-01
A new 3D transport solver for the time-independent Boltzmann transport equation has been developed. This solver is based on the second-order even-parity form of the transport equation. The angular discretization is performed through the expansion of the angular neutron flux in spherical harmonics (PN method). The novelty of this solver is the use of non-conforming finite elements for the spatial discretization. Such elements lead to a discontinuous flux approximation. This interface continuity requirement relaxation property is shared with mixed-dual formulations such as the ones based on Raviart-Thomas finite elements. Encouraging numerical results are presented. (authors)
Challenges in Lagrangian transport and predictability in 3D flows
NASA Astrophysics Data System (ADS)
Branicki, M.; Wiggins, S.; Kirwan, A. D.; Malek-Madani, R.
2011-12-01
The interplay between the geometrical theory of dynamical systems and the trajectory-based description of aperiodically time-dependent fluid flows has led to significant advances in understanding the role of chaotic transport in geophysical flows at scales dominated by advection. Lagrangian transport analysis utilizing either the time-dependent geometry of intersecting stable and unstable manifolds of the so-called Distinguished Hyperbolic Trajectories (DHT), or ridges of finite-time Lyapunov exponent fields (LCS), provide a much needed and complementary insight into ephemeral mechanisms responsible for the existence of `leaky' transport barriers and 'leaky' mesoscale eddies. However, to date most oceanic applications have been confined to 2D analysis of near surface regions in 'perfect' flows not accounting for model or measurement error, and with the tacit assumption of negligible vertical velocities. I will systematically address issues concerning the regimes of applicability of two-dimensional analysis in 3D aperiodically time-dependent flows, as well as outstanding challenges in fully 3D Lagrangian transport analysis. Even for perfect horizontal velocities, little is known about the vertical extent of stable/unstable manifolds associated with DHTs and/or other special structures relevant to stratified 3D flows. In particular, their sensitivity to errors in the vertical velocities and data assimilation methods has been little studied. Rigorous results regarding the above issues will be illustrated by revealing and mathematically tractable toy models, as well as examples from a detailed study in an eddy-rich region from the Gulf of Mexico and the Mediterranean. New ways of quantifying the uncertainty in Lagrangian predictions will also be presented.
3D Shape and Indirect Appearance by Structured Light Transport.
OToole, Matthew; Mather, John; Kutulakos, Kiriakos N
2016-07-01
We consider the problem of deliberately manipulating the direct and indirect light flowing through a time-varying, general scene in order to simplify its visual analysis. Our approach rests on a crucial link between stereo geometry and light transport: while direct light always obeys the epipolar geometry of a projector-camera pair, indirect light overwhelmingly does not. We show that it is possible to turn this observation into an imaging method that analyzes light transport in real time in the optical domain, prior to acquisition. This yields three key abilities that we demonstrate in an experimental camera prototype: (1) producing a live indirect-only video stream for any scene, regardless of geometric or photometric complexity; (2) capturing images that make existing structured-light shape recovery algorithms robust to indirect transport; and (3) turning them into one-shot methods for dynamic 3D shape capture. PMID:27295455
NASA Technical Reports Server (NTRS)
Bidwell, Colin S.; Pinella, David; Garrison, Peter
1999-01-01
Collection efficiency and ice accretion calculations were made for a commercial transport using the NASA Lewis LEWICE3D ice accretion code, the ICEGRID3D grid code and the CMARC panel code. All of the calculations were made on a Windows 95 based personal computer. The ice accretion calculations were made for the nose, wing, horizontal tail and vertical tail surfaces. Ice shapes typifying those of a 30 minute hold were generated. Collection efficiencies were also generated for the entire aircraft using the newly developed unstructured collection efficiency method. The calculations highlight the flexibility and cost effectiveness of the LEWICE3D, ICEGRID3D, CMARC combination.
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
Turbulence and transport in a 3D magnetic boundary
NASA Astrophysics Data System (ADS)
Agostini, Matteo; Carraro, Lorella; Ciaccio, Giovanni; de Masi, Gianluca; Rea, Cristina; Scarin, Paolo; Spizzo, Gianluca; Spolaore, Monica; Vianello, Nicola
2014-10-01
In present fusion devices the interaction between 3D magnetic field, edge kinetic properties and turbulence is a crucial issue; not only in intrinsically 3D configurations such as the stellarators, but also in tokamaks, where magnetic perturbations are applied to control ELMs and plasma wall interaction. In the RFX-mod reversed field pinch the spontaneous development at high plasma current of a helical magnetic state displays strong analogies with the aforementioned configurations. At the edge the presence of a stochastic layer and magnetic islands with a well-defined helical symmetry leads to a helical pattern of flow, pressure gradients and turbulent fluctuations: larger fluctuations and shorter correlation lengths are observed near the X-point of the magnetic island, where also a flow slowing-down occurs. Aim of this work is to study the effect of edge turbulence on particle transport in a 3D magnetic boundary, characterizing the properties of the edge blobs along the helical deformation. The magnetic topology also modifies kinetic properties, with higher pressure gradients observed close to the O-point of the island. The measurement of the time evolution of pressure gradient and blob characteristics, can clarify the mutual relation between these two quantities.
New Algorithms for Large-scale 3D Radiation Transport
NASA Astrophysics Data System (ADS)
Lentz, Eric J.
2009-05-01
Radiation transport is critical not only for analysis of astrophysical objects but also for the dynamical transport of energy within. Increased fidelity and dimensionality of the other components of such models requires a similar improvement in the radiation transport. Modern astrophysical simulations can be large enough that the values for a single variable for the entire computational domain cannot be stored on a single compute node. The natural solution is to decompose the physical domain into pieces with each node responsible for a single sub-domain. Using localized plus "ghost" zone data works well for problems like explicit hydrodynamics or nuclear reaction networks with modest impact from inter-process communication. Unfortunately, radiation transport is an inherently non-local process that couples the entire model domain together and efficient algorithms are needed to conquer this problem. In this poster, I present the early development of a new parallel, 3-D transport code using ray tracing to formally solve the transport equation across numerically decomposed domains. The algorithm model takes advantage of one-sided communication to develop a scalable, parallel formal solver. Other aspects and future direction of the parallel code development such as scalability and the inclusion of scattering will also be discussed.
3D Chemical and Elemental Imaging by STXM Spectrotomography
Wang, J.; Karunakaran, C.; Lu, Y.; Hormes, J.; Hitchcock, A. P.; Prange, A.; Franz, B.; Harkness, T.; Obst, M.
2011-09-09
Spectrotomography based on the scanning transmission x-ray microscope (STXM) at the 10ID-1 spectromicroscopy beamline of the Canadian Light Source was used to study two selected unicellular microorganisms. Spatial distributions of sulphur globules, calcium, protein, and polysaccharide in sulphur-metabolizing bacteria (Allochromatium vinosum) were determined at the S 2p, C 1s, and Ca 2p edges. 3D chemical mapping showed that the sulphur globules are located inside the bacteria with a strong spatial correlation with calcium ions (it is most probably calcium carbonate from the medium; however, with STXM the distribution and localization in the cell can be made visible, which is very interesting for a biologist) and polysaccharide-rich polymers, suggesting an influence of the organic components on the formation of the sulphur and calcium deposits. A second study investigated copper accumulating in yeast cells (Saccharomyces cerevisiae) treated with copper sulphate. 3D elemental imaging at the Cu 2p edge showed that Cu(II) is reduced to Cu(I) on the yeast cell wall. A novel needle-like wet cell sample holder for STXM spectrotomography studies of fully hydrated samples is discussed.
Transport of 3D space charge dominated beams
NASA Astrophysics Data System (ADS)
Lü, Jian-Qin
2013-10-01
In this paper we present the theoretical analysis and the computer code design for the intense pulsed beam transport. Intense beam dynamics is a very important issue in low-energy high-current accelerators and beam transport systems. This problem affects beam transmission and beam qualities. Therefore, it attracts the attention of the accelerator physicists worldwide. The analysis and calculation for the intense beam dynamics are very complicated, because the state of particle motion is dominated not only by the applied electromagnetic fields, but also by the beam-induced electromagnetic fields (self-fields). Moreover, the self fields are related to the beam dimensions and particle distributions. So, it is very difficult to get the self-consistent solutions of particle motion analytically. For this reason, we combine the Lie algebraic method and the particle in cell (PIC) scheme together to simulate intense 3D beam transport. With the Lie algebraic method we analyze the particle nonlinear trajectories in the applied electromagnetic fields up to third order approximation, and with the PIC algorithm we calculate the space charge effects to the particle motion. Based on the theoretical analysis, we have developed a computer code, which calculates beam transport systems consisting of electrostatic lenses, electrostatic accelerating columns, solenoid lenses, magnetic and electric quadruples, magnetic sextupoles, octopuses and different kinds of electromagnetic analyzers. The optimization calculations and the graphic display for the calculated results are provided by the code.
3-D numerical simulations of volcanic ash transport and deposition
NASA Astrophysics Data System (ADS)
Suzuki, Y. J.; Koyaguchi, T.
2012-12-01
During an explosive volcanic eruption, volcanic gas and pyroclasts are ejected from the volcanic vent. The pyroclasts are carried up within a convective plume, advected by the surrounding wind field, and sediment on the ground depending on their terminal velocity. The fine ash are expected to have atmospheric residence, whereas the coarser particles form fall deposits. Accurate modeling of particle transport and deposition is of critical importance from the viewpoint of disaster prevention. Previously, some particle-tracking models (e.g., PUFF) and advection-diffusion models (e.g., TEPHRA2 and FALL3D) tried to forecast particle concentration in the atmosphere and particle loading at ground level. However, these models assumed source conditions (the grain-size distribution, plume height, and mass release location) based on the simple 1-D model of convective plume. In this study, we aim to develop a new 3-D model which reproduces both of the dynamics of convective plume and the ash transport. The model is designed to describe the injection of eruption cloud and marker particles from a circular vent above a flat surface into the stratified atmosphere. Because the advection is the predominant mechanism of particle transport near the volcano, the diffusive process is not taken into account in this model. The distribution of wind velocity is given as an initial condition. The model of the eruption cloud dynamics is based on the 3-D time-dependent model of Suzuki et al. (2005). We apply a pseudo-gas model to calculate the eruption cloud dynamics: the effect of particle separation on the cloud dynamics is not considered. In order to reproduce the drastic change of eruption cloud density, we change the effective gas constant and heat capacity of the mixture in the equation of state for ideal gases with the mixing ratio between the ejected material and entrained air. In order to calculate the location and movement of ash particles, the present model employs Lagrangian marker
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
Representation of chemical information in OASIS centralized 3D database for existing chemicals.
Nikolov, Nikolai; Grancharov, Vanio; Stoyanova, Galya; Pavlov, Todor; Mekenyan, Ovanes
2006-01-01
The present inventory of existing chemicals in regulatory agencies in North America and Europe, encompassing the chemicals of the European Chemicals Bureau (EINECS, with 61 573 discrete chemicals); the Danish EPA (159 448 chemicals); the U.S. EPA (TSCA, 56 882 chemicals; HPVC, 10 546 chemicals) and pesticides' active and inactive ingredients of the U.S. EPA (1379 chemicals); the Organization for Economic Cooperation and Development (HPVC, 4750 chemicals); Environment Canada (DSL, 10851 chemicals); and the Japanese Ministry of Economy, Trade, and Industry (16811), was combined in a centralized 3D database for existing chemicals. The total number of unique chemicals from all of these databases exceeded 185 500. Defined and undefined chemical mixtures and polymers are handled, along with discrete (hydrolyzing and nonhydrolyzing) chemicals. The database manager provides the storage and retrieval of chemical structures with 2D and 3D data, accounting for molecular flexibility by using representative sets of conformers for each chemical. The electronic and geometric structures of all conformers are quantum-chemically optimized and evaluated. Hence, the database contains over 3.7 million 3D records with hundreds of millions of descriptor data items at the levels of structures, conformers, or atoms. The platform contains a highly developed search subsystem--a search is possible on Chemical Abstracts Service numbers; names; 2D and 3D fragment searches; structural, conformational, or atomic properties; affiliation in other chemical databases; structure similarity; logical combinations; saved queries; and search result exports. Models (collections of logically related descriptors) are supported, including information on a model's author, date, bioassay, organs/tissues, conditions, administration, and so forth. Fragments can be interactively constructed using a visual structure editor. A configurable database browser is designed for the inspection and editing of all types of
3-D PARTICLE TRANSPORT WITHIN THE HUMAN UPPER RESPIRATORY TRACT
In this study trajectories of inhaled particulate matter (PM) were simulated within a three-dimensional (3-D) computer model of the human upper respiratory tract (URT). The airways were described by computer-reconstructed images of a silicone rubber cast of the human head, throat...
Quantitative Reconstructions of 3D Chemical Nanostructures in Nanowires.
Rueda-Fonseca, P; Robin, E; Bellet-Amalric, E; Lopez-Haro, M; Den Hertog, M; Genuist, Y; André, R; Artioli, A; Tatarenko, S; Ferrand, D; Cibert, J
2016-03-01
Energy dispersive X-ray spectrometry is used to extract a quantitative 3D composition profile of heterostructured nanowires. The analysis of hypermaps recorded along a limited number of projections, with a preliminary calibration of the signal associated with each element, is compared to the intensity profiles calculated for a model structure with successive shells of circular, elliptic, or faceted cross sections. This discrete tomographic technique is applied to II-VI nanowires grown by molecular beam epitaxy, incorporating ZnTe and CdTe and their alloys with Mn and Mg, with typical size down to a few nanometers and Mn or Mg content as low as 10%. PMID:26837636
SOLIDFELIX: a transportable 3D static volume display
NASA Astrophysics Data System (ADS)
Langhans, Knut; Kreft, Alexander; Wörden, Henrik Tom
2009-02-01
Flat 2D screens cannot display complex 3D structures without the usage of different slices of the 3D model. Volumetric displays like the "FELIX 3D-Displays" can solve the problem. They provide space-filling images and are characterized by "multi-viewer" and "all-round view" capabilities without requiring cumbersome goggles. In the past many scientists tried to develop similar 3D displays. Our paper includes an overview from 1912 up to today. During several years of investigations on swept volume displays within the "FELIX 3D-Projekt" we learned about some significant disadvantages of rotating screens, for example hidden zones. For this reason the FELIX-Team started investigations also in the area of static volume displays. Within three years of research on our 3D static volume display at a normal high school in Germany we were able to achieve considerable results despite minor funding resources within this non-commercial group. Core element of our setup is the display volume which consists of a cubic transparent material (crystal, glass, or polymers doped with special ions, mainly from the rare earth group or other fluorescent materials). We focused our investigations on one frequency, two step upconversion (OFTS-UC) and two frequency, two step upconversion (TFTSUC) with IR-Lasers as excitation source. Our main interest was both to find an appropriate material and an appropriate doping for the display volume. Early experiments were carried out with CaF2 and YLiF4 crystals doped with 0.5 mol% Er3+-ions which were excited in order to create a volumetric pixel (voxel). In addition to that the crystals are limited to a very small size which is the reason why we later investigated on heavy metal fluoride glasses which are easier to produce in large sizes. Currently we are using a ZBLAN glass belonging to the mentioned group and making it possible to increase both the display volume and the brightness of the images significantly. Although, our display is currently
Towards a 3D Space Radiation Transport Code
NASA Technical Reports Server (NTRS)
Wilson, J. W.; Tripathl, R. K.; Cicomptta, F. A.; Heinbockel, J. H.; Tweed, J.
2002-01-01
High-speed computational procedures for space radiation shielding have relied on asymptotic expansions in terms of the off-axis scatter and replacement of the general geometry problem by a collection of flat plates. This type of solution was derived for application to human rated systems in which the radius of the shielded volume is large compared to the off-axis diffusion limiting leakage at lateral boundaries. Over the decades these computational codes are relatively complete and lateral diffusion effects are now being added. The analysis for developing a practical full 3D space shielding code is presented.
3D unstructured-mesh radiation transport codes
Morel, J.
1997-12-31
Three unstructured-mesh radiation transport codes are currently being developed at Los Alamos National Laboratory. The first code is ATTILA, which uses an unstructured tetrahedral mesh in conjunction with standard Sn (discrete-ordinates) angular discretization, standard multigroup energy discretization, and linear-discontinuous spatial differencing. ATTILA solves the standard first-order form of the transport equation using source iteration in conjunction with diffusion-synthetic acceleration of the within-group source iterations. DANTE is designed to run primarily on workstations. The second code is DANTE, which uses a hybrid finite-element mesh consisting of arbitrary combinations of hexahedra, wedges, pyramids, and tetrahedra. DANTE solves several second-order self-adjoint forms of the transport equation including the even-parity equation, the odd-parity equation, and a new equation called the self-adjoint angular flux equation. DANTE also offers three angular discretization options: $S{_}n$ (discrete-ordinates), $P{_}n$ (spherical harmonics), and $SP{_}n$ (simplified spherical harmonics). DANTE is designed to run primarily on massively parallel message-passing machines, such as the ASCI-Blue machines at LANL and LLNL. The third code is PERICLES, which uses the same hybrid finite-element mesh as DANTE, but solves the standard first-order form of the transport equation rather than a second-order self-adjoint form. DANTE uses a standard $S{_}n$ discretization in angle in conjunction with trilinear-discontinuous spatial differencing, and diffusion-synthetic acceleration of the within-group source iterations. PERICLES was initially designed to run on workstations, but a version for massively parallel message-passing machines will be built. The three codes will be described in detail and computational results will be presented.
A killer micro attack on 3D neutron transport
Dorr, M.R.; Ferguson, J.M.
1990-11-01
We describe the deterministic solution of the neutron transport equation and the computation of the effective criticality of three-dimensional assemblies using the BBN TC2000 killer micros. We observe that the performance of our research code PTRAN running on 48 processors of the TC2000 is competitive with the partially vectorizable version running on a single Cray Y/MP processor. This performance scales well with the number of processors on real problems, including those that are not load balanced a priori. To obtain this performance, we explicitly specify and exploit data locality and data dependence using domain decomposition and dynamic job scheduling. 3 refs., 4 figs., 2 tabs.
A killer micro attack on 3D neutron transport
Dorr, M.R.; Ferguson, J.M.
1990-11-16
In this paper, we describe the deterministic solution of the neutron transport equation and the computation of the effective criticality of three-dimensional assemblies using the BBN TC2000 killer micros. We observe that the performance of our research code PTRAN running on 48 processors of the TC2000 is competitive with the partially vectorizable version running on a single Cray Y/MP processor. This performance scales well with the number of processors on real problems, including those that are not load balanced a priori. To obtain this performance, we explicitly specify and exploit data locality and data dependence using domain decomposition and dynamic job scheduling. From the results obtained here, it appears that, at least for this application, a production machine based on the TC2000 architecture with more powerful processors and a commensurate increase in switch speed could yield a significant gain in our design capability. 2 refs., 5 figs., 2 tabs.
3-D QSARS FOR RANKING AND PRIORITIZATION OF LARGE CHEMICAL DATASETS: AN EDC CASE STUDY
The COmmon REactivity Pattern (COREPA) approach is a three-dimensional structure activity (3-D QSAR) technique that permits identification and quantification of specific global and local steroelectronic characteristics associated with a chemical's biological activity. It goes bey...
NEW 3D TECHNIQUES FOR RANKING AND PRIORITIZATION OF CHEMICAL INVENTORIES
New three-dimensional quantitative structure activity (3-D QSAR) techniques for prioritizing chemical inventories for endocrine activity will be presented. The Common Reactivity Pattern (COREPA) approach permits identification of common steric and/or electronic patterns associate...
XEDS STEM Tomography For 3D Chemical Characterization Of Nanoscale Particles
Genc, Arda; Kovarik, Libor; Gu, Meng; Cheng, Huikai; Plachinda, Pavel; Pullan, Lee; Freitag, Bert; Wang, Chong M.
2013-08-01
We present a tomography technique which couples scanning transmission electron microscopy (STEM) and X-ray energy dispersive spectrometry (XEDS) to resolve 3D distribution of elements in nanoscale materials. STEM imaging when combined with a symmetrically arranged XEDS detector design around the specimen overcomes many of the obstacles in 3D spectroscopic tomography of nanoscale materials and successfully elucidate the 3D chemical information in a large field of view of the TEM sample. We employed this technique to investigate 3D distribution of Nickel (Ni), Manganese (Mn) and Oxygen (O) in Li(NiMn)O2 battery cathode material. For this purpose, 2D elemental maps were acquired for a range of tilt angles and reconstructed to obtain 3D elemental distribution in an isolated Li(NiMnO2) nanoparticle. The results highlight the strength of this technique in 3D chemical analysis of nanoscale materials by successfully resolving Ni, Mn and O elemental distributions in 3D and discovering the new phenomenon of Ni surface segregation in this material. Furthermore, the comparison of simultaneously acquired HAADF STEM and XEDS STEM tomography results show that XEDS STEM tomography provides additional 3D chemical information of the material especially when there is low atomic number (Z) contrast in the material of interest.
True 3D chemical dosimetry (gels, plastics): Development and clinical role
NASA Astrophysics Data System (ADS)
Schreiner, L. J.
2015-01-01
Since the introduction of volumetric chemical dosimetry with Fricke gel dosimeters in the 1980s, three-dimensional (3D) dosimetry has been a promising technique for the clinic, since it provides a unique methodology for 3D dose measurement of the complex conformal dose distributions achieved by modern techniques such as Intensity Modulated and Volumetric Arc Radiation Therapy. In the last decade, the potential for improved clinical applicability has been advanced by the development of improved 3D dosimeters such as normoxic polymer gel systems, radiochromic plastics (such as PRESAGE) and, recently, newer radiochromic gel dosimeters. Some of these new 3D dosimetry systems were enabled by the availability of optical computed tomography imaging systems for fast dose readout. However, despite its promise, true 3D dosimetry is still not widely practiced in the community. Its use has been confined primarily to select centres of expertise and to specialised quality assurance or commissioning roles where other dosimetry techniques are difficult to implement. In this paper I review some of the current 3D chemical dosimeters available, discuss the requirements for their use and briefly review the roles that these systems can provide to complement the other dose delivery validation approaches available in the clinic. I conclude by describing two roles that may be uniquely served by 3D chemical dosimetry in end-to-end process testing and validation in the complex environment coming into play with the development of Image Guided Adaptive Radiation Therapy.
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.
3D SERS Imaging Using Chemically Synthesized Highly Symmetric Nanoporous Silver Microparticles.
Vantasin, Sanpon; Ji, Wei; Tanaka, Yoshito; Kitahama, Yasutaka; Wang, Mengfan; Wongravee, Kanet; Gatemala, Harnchana; Ekgasit, Sanong; Ozaki, Yukihiro
2016-07-11
3D surface-enhanced Raman scattering (SERS) imaging with highly symmetric 3D silver microparticles as a SERS substrate was developed. Although the synthesis method is purely chemical and does not involve lithography, the synthesized nanoporous silver microparticles possess a regular hexapod shape and octahedral symmetry. By using p-aminothiophenol (PATP) as a probe molecule, the 3D enhancement patterns of the particles were shown to be very regular and predictable, resembling the particle shape and exhibiting symmetry. An application to the detection of 3D inhomogeneity in a polymer blend, which relies on the predictable enhancement pattern of the substrate, is presented. 3D SERS imaging using the substrate also provides an improvement in spatial resolution along the Z axis, which is a challenge for Raman measurement in polymers, especially layered polymeric systems. PMID:27240138
3D Chemical Similarity Networks for Structure-Based Target Prediction and Scaffold Hopping.
Lo, Yu-Chen; Senese, Silvia; Damoiseaux, Robert; Torres, Jorge Z
2016-08-19
Target identification remains a major challenge for modern drug discovery programs aimed at understanding the molecular mechanisms of drugs. Computational target prediction approaches like 2D chemical similarity searches have been widely used but are limited to structures sharing high chemical similarity. Here, we present a new computational approach called chemical similarity network analysis pull-down 3D (CSNAP3D) that combines 3D chemical similarity metrics and network algorithms for structure-based drug target profiling, ligand deorphanization, and automated identification of scaffold hopping compounds. In conjunction with 2D chemical similarity fingerprints, CSNAP3D achieved a >95% success rate in correctly predicting the drug targets of 206 known drugs. Significant improvement in target prediction was observed for HIV reverse transcriptase (HIVRT) compounds, which consist of diverse scaffold hopping compounds targeting the nucleotidyltransferase binding site. CSNAP3D was further applied to a set of antimitotic compounds identified in a cell-based chemical screen and identified novel small molecules that share a pharmacophore with Taxol and display a Taxol-like mechanism of action, which were validated experimentally using in vitro microtubule polymerization assays and cell-based assays. PMID:27285961
How do hydrodynamic instabilities affect 3D transport in geophysical vortices?
NASA Astrophysics Data System (ADS)
Wang, Peng; Özgökmen, Tamay M.
2015-03-01
Three-dimensional (3D) transport within geophysical vortices (e.g. ocean eddies) is important in understanding processes at a variety of scales, ranging from plankton production to climate variability. 3D transport can be affected by hydrodynamic instabilities of geophysical vortices; however, how the instabilities affecting 3D transport is not clear. Focusing on barotropic, inertial and 3D instabilities, we investigate the joint impacts of instabilities on 3D transport by using analytical methods and direct numerical simulations. We discover for the first time that material can be exchanged through 3D pathways which link a family of vortices generated by the instabilities in a single, initially unstable vortex. We also show that instabilities can increase the magnitude of vertical velocity, mixing rate and vertical material exchange. Besides, we find that instabilities can cause the kinetic energy wavenumber spectrum to have a power-law regime different than the classic regimes of k - 5 / 3 and k-3, and propose a new energy spectrum to interpret the non-classic regime.
Predicting longshore gradients in longshore transport: the CERC formula compared to Delft3D
List, Jeffrey H.; Hanes, Daniel M.; Ruggiero, Peter
2007-01-01
The prediction of longshore transport gradients is critical for forecasting shoreline change. We employ simple test cases consisting of shoreface pits at varying distances from the shoreline to compare the longshore transport gradients predicted by the CERC formula against results derived from the process-based model Delft3D. Results show that while in some cases the two approaches give very similar results, in many cases the results diverge greatly. Although neither approach is validated with field data here, the Delft3D-based transport gradients provide much more consistent predictions of erosional and accretionary zones as the pit location varies across the shoreface.
Pore-scale intermittent velocity structure underpinning anomalous transport through 3-D porous media
NASA Astrophysics Data System (ADS)
Kang, Peter K.; Anna, Pietro; Nunes, Joao P.; Bijeljic, Branko; Blunt, Martin J.; Juanes, Ruben
2014-09-01
We study the nature of non-Fickian particle transport in 3-D porous media by simulating fluid flow in the intricate pore space of real rock. We solve the full Navier-Stokes equations at the same resolution as the 3-D micro-CT (computed tomography) image of the rock sample and simulate particle transport along the streamlines of the velocity field. We find that transport at the pore scale is markedly anomalous: longitudinal spreading is superdiffusive, while transverse spreading is subdiffusive. We demonstrate that this anomalous behavior originates from the intermittent structure of the velocity field at the pore scale, which in turn emanates from the interplay between velocity heterogeneity and velocity correlation. Finally, we propose a continuous time random walk model that honors this intermittent structure at the pore scale and captures the anomalous 3-D transport behavior at the macroscale.
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.
An implicit dispersive transport algorithm for the US Geological Survey MOC3D solute-transport model
Kipp, K.L., Jr.; Konikow, L.F.; Hornberger, G.Z.
1998-01-01
This report documents an extension to the U.S. Geological Survey MOC3D transport model that incorporates an implicit-in-time difference approximation for the dispersive transport equation, including source/sink terms. The original MOC3D transport model (Version 1) uses the method of characteristics to solve the transport equation on the basis of the velocity field. The original MOC3D solution algorithm incorporates particle tracking to represent advective processes and an explicit finite-difference formulation to calculate dispersive fluxes. The new implicit procedure eliminates several stability criteria required for the previous explicit formulation. This allows much larger transport time increments to be used in dispersion-dominated problems. The decoupling of advective and dispersive transport in MOC3D, however, is unchanged. With the implicit extension, the MOC3D model is upgraded to Version 2. A description of the numerical method of the implicit dispersion calculation, the data-input requirements and output options, and the results of simulator testing and evaluation are presented. Version 2 of MOC3D was evaluated for the same set of problems used for verification of Version 1. These test results indicate that the implicit calculation of Version 2 matches the accuracy of Version 1, yet is more efficient than the explicit calculation for transport problems that are characterized by a grid Peclet number less than about 1.0.
Reactive Transport from Path3D: A Stream Tube Approach for Heterogeneous Aquifers
NASA Astrophysics Data System (ADS)
LI, L.
2001-05-01
Path3D (Zheng, 1991) is a popular computer program run in series with MODFLOW. Remediation engineers and hydrogeologist use it to track contaminant paths and to estimate solute travel time at heterogeneous sites. In order to predict fate and transport of multiple species at heterogeneous sites, numerical modeling packages, such as MT3D (Zheng,1990) or RT3D (Clement 1997) are often employed. These packages also are based on pre-processing with MODFLOW. However, for complex cases with aquifer heterogeneity, MT3D and RT3D often require very long computer run times. This paper addresses a new, stream-tube, approach that is both highly efficient and accurate to predict multi-species reactive transport at heterogeneous sites with steady flow. Our application of the stream tube approach is different from other stream tube approaches that apply the advection-dispersion-reaction equation in each stream tube (such as Ginn, 2000, Yabusaki, 1998, Charbeneau, 2000). In this work, the authors make use of properties of a linear system,working with decoupled reaction and sorption processes and mixing processes described by residence time distributions (RTDs). RTDs are abstracted from Path3D particle-tracking results and additional temporal and spatial dispersion (not caused by aquifer heterogeneity) is ignored. Reactions, including first order reactions and linear, reversible sorption, are applied through analytical transfer functions (called kinetic response functions). Convolution can then be applied to determine contaminant concentrations at monitoring points, using the RTDs determined from Path3D, kinetic transfer functions (expressed analytically), and expected trends of the source concentration. We are currently testing the approach and noting significant computational advantages for problems in three-dimensions, with first order reaction pathways and different retardation factors. We will demonstrate the method with several examples and compare the performance with MT3D and
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)
The Transient 3-D Transport Coupled Code TORT-TD/ATTICA3D for High-Fidelity Pebble-Bed HTGR Analyses
NASA Astrophysics Data System (ADS)
Seubert, Armin; Sureda, Antonio; Lapins, Janis; Bader, Johannes; Laurien, Eckart
2012-01-01
This article describes the 3D discrete ordinates-based coupled code system TORT-TD/ATTICA3D that aims at steady state and transient analyses of pebble-bed high-temperature gas cooled reactors. In view of increasing computing power, the application of time-dependent neutron transport methods becomes feasible for best estimate evaluations of safety margins. The calculation capabilities of TORT-TD/ATTICA3D are presented along with the coupling approach, with focus on the time-dependent neutron transport features of TORT-TD. Results obtained for the OECD/NEA/NSC PBMR-400 benchmark demonstrate the transient capabilities of TORT-TD/ATTICA3D.
How Do Hydrodynamic Instabilities Affect 3D Transport in Geophysical Vortices?
NASA Astrophysics Data System (ADS)
Wang, P.; Ozgokmen, T. M.
2014-12-01
Understanding three-dimensional (3D) transport in ocean eddies is important for processes at a variety of scales, ranging from plankton production to climate variability. It is well known that geophysical vortices are subject to various hydrodynamic instabilities. Yet the influence of these instabilities on 3D material transport in vortex systems is not well investigated. Focusing on barotropic, inertial and 3D instabilities, we analyze these instabilities with normal-mode method, and reproduce their characteristics via highly-resolved numerical simulations using a spectral element Navier-Stokes solver. By comparing the simulation results of stable and unstable vortices, we investigate the joint impacts of instabilities on 3D transport through three major aspects: (i) energy transfer, (ii) overturning transport of the secondary circulation, and (iii) rates of vertical exchange and mixing. It is found that instabilities can enhance local nonlinear interactions and cause the kinetic energy wavenumber spectrum to have slopes between the conventional -5/3 and -3 at inertial ranges. The cascade of a new quantity is proposed to explain these non-conventional slopes. One of our main results is the discovery of material exchange between the central vortex and satellite vortices through 3D pathways, called funnels. These funnels modify the concept of elliptic regions that can trap material when confined to 2D dynamics. Thus, we show that a family of vortices, created by the hydrodynamic instabilities of the initially unstable vortex, can still continue to operate in unity in order to complete the 3D transport in these systems. We also show that flow instabilities can double the magnitude of vertical velocity, increase the rate of vertical exchange by an order of magnitude and enhance mixing rate more than 100%.
Muller, Mathieu; Jimenez, Julie; Antonini, Maxime; Dudal, Yves; Latrille, Eric; Vedrenne, Fabien; Steyer, Jean-Philippe; Patureau, Dominique
2014-12-01
The design and management of anaerobic digestion of sewage sludge (SS) require a relevant characterisation of the sludge organic matter (OM). Methods currently used are time-consuming and often insufficiently informative. A new method combining chemical sequential extractions (CSE) with 3D fluorescence spectroscopy was developed to provide a relevant SS characterisation to assess both OM bioaccessibility and complexity which govern SS biodegradability. CSE fractionates the sludge OM into 5 compartments of decreasing accessibility. First applied on three SS samples with different OM stability, fractionation profiles obtained were in accordance with the latter. 3D fluorescence spectroscopy revealed that the bioaccessible compartments were mainly constituted of simple and easily biodegradable OM while the unaccessible ones were largely made of complex and refractory OM. Then, primary, secondary and anaerobically digested sludge with different biodegradabilities were tested. Complexity revealed by 3D fluorescence spectroscopy was linked with biodegradability and chemical accessibility was correlated with sludge bioaccessibility. PMID:25223440
LigandBox: A database for 3D structures of chemical compounds
Kawabata, Takeshi; Sugihara, Yusuke; Fukunishi, Yoshifumi; Nakamura, Haruki
2013-01-01
A database for the 3D structures of available compounds is essential for the virtual screening by molecular docking. We have developed the LigandBox database (http://ligandbox.protein.osaka-u.ac.jp/ligandbox/) containing four million available compounds, collected from the catalogues of 37 commercial suppliers, and approved drugs and biochemical compounds taken from KEGG_DRUG, KEGG_COMPOUND and PDB databases. Each chemical compound in the database has several 3D conformers with hydrogen atoms and atomic charges, which are ready to be docked into receptors using docking programs. The 3D conformations were generated using our molecular simulation program package, myPresto. Various physical properties, such as aqueous solubility (LogS) and carcinogenicity have also been calculated to characterize the ADME-Tox properties of the compounds. The Web database provides two services for compound searches: a property/chemical ID search and a chemical structure search. The chemical structure search is performed by a descriptor search and a maximum common substructure (MCS) search combination, using our program kcombu. By specifying a query chemical structure, users can find similar compounds among the millions of compounds in the database within a few minutes. Our database is expected to assist a wide range of researchers, in the fields of medical science, chemical biology, and biochemistry, who are seeking to discover active chemical compounds by the virtual screening. PMID:27493549
Melting points and chemical bonding properties of 3d transition metal elements
NASA Astrophysics Data System (ADS)
Takahara, Wataru
2014-08-01
The melting points of 3d transition metal elements show an unusual local minimal peak at manganese across Period 4 in the periodic table. The chemical bonding properties of scandium, titanium, vanadium, chromium, manganese, iron, cobalt, nickel and copper are investigated by the DV-Xα cluster method. The melting points are found to correlate with the bond overlap populations. The chemical bonding nature therefore appears to be the primary factor governing the melting points.
3-D Spherical modelling of the thermo-chemical evolution of Venus
NASA Astrophysics Data System (ADS)
Armann, M.; Tackley, P. J.
2009-04-01
Several first-order aspects of the dynamics of Venus' mantle remain poorly understood. These include (i) how Venus' mantle loses its radiogenic heat (presumably about the same as Earth's) despite the presence of stagnant lid convection. Hypotheses that have been advanced (summarised in [1]) are conduction through a thin lithosphere, episodic overturn of the lithosphere, magmatic heat transport, and concentration of almost all heat-producing elements into the crust, but there are problems with all of these taken individually. A thick lithosphere may not be consistent with admittance ratios, magmatic heat transport would require a too-large resurfacing rate, and a large concentration of heat-producing elements in the crust would cause weakness and possibly melting in the deep crust. (ii) The relatively long-wavelength distribution of surface features, which is surprising because numerical models and analogue laboratory experiments of stagnant-lid convection produce relatively short-wavelength convective cells. (iii) The inferred (from crater distributions [2]) relatively uniform surface age of 500-700 Ma. (iv) Whether the highlands are above mantle downwellings as on Earth or above mantle upwellings [3]. (v) How the mantle can have outgassing only 25% of 40Ar [4] but supposedly most of its water [5]. (vi) The cause of coronae and relationship to mantle processes [6]. To study some of these questions, we are performing integrated thermo-chemical convection modelling of Venus' evolution over 4.5 billion years, in 3-D spherical geometry as well as 2-D spherical annulus geometry [7]. These models include realistic ("laboratory") rheological parameters for diffusion creep and dislocation creep based on [8][9], which are also composition-dependent, and plastic yielding based on Byerlee's law, which might cause changes in tectonic regime (e.g., episodic plate tectonics). Crustal formation and the resulting differentiation of the crust and mantle are modelled using a self
Integrated 3D-printed reactionware for chemical synthesis and analysis.
Symes, Mark D; Kitson, Philip J; Yan, Jun; Richmond, Craig J; Cooper, Geoffrey J T; Bowman, Richard W; Vilbrandt, Turlif; Cronin, Leroy
2012-05-01
Three-dimensional (3D) printing has the potential to transform science and technology by creating bespoke, low-cost appliances that previously required dedicated facilities to make. An attractive, but unexplored, application is to use a 3D printer to initiate chemical reactions by printing the reagents directly into a 3D reactionware matrix, and so put reactionware design, construction and operation under digital control. Here, using a low-cost 3D printer and open-source design software we produced reactionware for organic and inorganic synthesis, which included printed-in catalysts and other architectures with printed-in components for electrochemical and spectroscopic analysis. This enabled reactions to be monitored in situ so that different reactionware architectures could be screened for their efficacy for a given process, with a digital feedback mechanism for device optimization. Furthermore, solely by modifying reactionware architecture, reaction outcomes can be altered. Taken together, this approach constitutes a relatively cheap, automated and reconfigurable chemical discovery platform that makes techniques from chemical engineering accessible to typical synthetic laboratories. PMID:22522253
Laser nanolithography and chemical metalization for the manufacturing of 3D metallic interconnects
NASA Astrophysics Data System (ADS)
Jonavičius, Tomas; RekštytÄ--, Sima; Žukauskas, Albertas; Malinauskas, Mangirdas
2014-03-01
We present a developed method based on direct laser writing (DLW) and chemical metallization (CM) for microfabrication of three-dimensional (3D) metallic structures. Such approach enables manufacturing of free-form electro conductive interconnects which can be used in integrated electric circuits such micro-opto-electro mechanical systems (MOEMS). The proposed technique employing ultrafast high repetition rate laser enables efficient fabrication of 3D microstructures on dielectric as well as conductive substrates. The produced polymer links out of organic-inorganic composite matrix after CM serve as interconnects of separate metallic contacts, their dimensions are: height 15μm, width 5μm, length 35-45 μm and could provide 300 nΩm resistivity measured in a macroscopic way. This proves the techniques potential for creating integrated 3D electric circuits at microscale.
NASA Astrophysics Data System (ADS)
Druzgalski, Clara; Mani, Ali
2014-11-01
We have investigated the transport dynamics of an electrokinetic instability that occurs when ions are driven from bulk fluids to ion-selective membranes due to externally applied electric fields. This phenomenon is relevant to a wide range of electrochemical applications including electrodialysis for fresh water production. Using data from our 3D DNS, we show how electroconvective instability, arising from concentration polarization, results in a chaotic flow that significantly alters the net ion transport rate across the membrane surface. The 3D DNS results, which fully resolve the spatiotemporal scales including the electric double layers, enable visualization of instantaneous snapshots of current density directly on the membrane surface, as well as analysis of transport statistics such as concentration variance and fluctuating advective fluxes. Furthermore, we present a full spectral analysis revealing broadband spectra in both concentration and flow fields and deduce the key parameter controlling the range of contributing scales.
NASA Astrophysics Data System (ADS)
da Câmara Santa Clara Gomes, Tristan; De La Torre Medina, Joaquín; Velázquez-Galván, Yenni G.; Martínez-Huerta, Juan Manuel; Encinas, Armando; Piraux, Luc
2016-07-01
We have explored the interplay between the magnetic and magneto-transport properties of 3D interconnected nanowire networks made of various magnetic metals by electrodeposition into nanoporous membranes with crossed channels and controlled topology. The close relationship between their magnetic and structural properties has a direct impact on their magneto-transport behavior. In order to accurately and reliably describe the effective magnetic anisotropy and anisotropic magnetoresistance, an analytical model inherent to the topology of 3D nanowire networks is proposed and validated. The feasibility to obtain magneto-transport responses in nanowire network films based on interconnected nanowires makes them very attractive for the development of mechanically stable superstructures that are suitable for potential technological applications.
3-D Spherical modelling of the thermo-chemical evolution of Venus' mantle and crust
NASA Astrophysics Data System (ADS)
Armann, M.; Tackley, P. J.
2008-09-01
Background Several first-order aspects of the dynamics of Venus' mantle remain poorly understood. These include (i) how Venus' mantle loses its radiogenic heat, which is expected to be about the same as Earth's, despite the presence of stagnant lid convection. Hypotheses that have been advanced (summarised in [1]) are conduction through a thin lithosphere, episodic overturn of the lithosphere, magmatic heat transport, and concentration of almost all heat-producing elements into the crust, but there are problems with all of these taken individually. A thick lithosphere may not be consistent with admittance ratios, magmatic heat transport would require a too-large resurfacing rate, and a large concentration of heat-producing elements in the crust would cause weakness and possibly melting in the deep crust. (ii) The relatively long-wavelength distribution of surface features, which is surprising because numerical models and analogue laboratory experiments of stagnant-lid convection produce relatively short-wavelength convective cells. (iii) The inferred (from crater distributions [2]) relatively uniform surface age of 500-700 Ma. (iv) Whether the highlands are above mantle downwellings as on Earth or above mantle upwellings [3]. (v) How the mantle can have outgassing only 25% of 40Ar [4] but supposedly most of its water [5]. (vi) The cause of coronae and relationship to mantle processes [6]. Model To study some of these questions, we take advantage of advances in computational capabilities to perform integrated thermo-chemical convection models of Venus' evolution over 4.5 billion years, in 3-D spherical geometry as well as 2-D spherical annulus geometry [7]. These models include realistic ("laboratory") rheological parameters for diffusion creep and dislocation creep based on [8][9], which are also composition-dependent, and plastic yielding based on Byerlee's law, which might cause changes in tectonic regime (e.g., episodic plate tectonics). Crustal formation and
Edge Transport Modeling using the 3D EMC3-Eirene code on Tokamaks and Stellarators
NASA Astrophysics Data System (ADS)
Lore, J. D.; Ahn, J. W.; Briesemeister, A.; Ferraro, N.; Labombard, B.; McLean, A.; Reinke, M.; Shafer, M.; Terry, J.
2015-11-01
The fluid plasma edge transport code EMC3-Eirene has been applied to aid data interpretation and understanding the results of experiments with 3D effects on several tokamaks. These include applied and intrinsic 3D magnetic fields, 3D plasma facing components, and toroidally and poloidally localized heat and particle sources. On Alcator C-Mod, a series of experiments explored the impact of toroidally and poloidally localized impurity gas injection on core confinement and asymmetries in the divertor fluxes, with the differences between the asymmetry in L-mode and H-mode qualitatively reproduced in the simulations due to changes in the impurity ionization in the private flux region. Modeling of NSTX experiments on the effect of 3D fields on detachment matched the trend of a higher density at which the detachment occurs when 3D fields are applied. On DIII-D, different magnetic field models were used in the simulation and compared against the 2D Thomson scattering diagnostic. In simulating each device different aspects of the code model are tested pointing to areas where the model must be further developed. The application to stellarator experiments will also be discussed. Work supported by U.S. DOE: DE-AC05-00OR22725, DE AC02-09CH11466, DE-FC02-99ER54512, and DE-FC02-04ER54698.
NASA Technical Reports Server (NTRS)
Davis, Anthony B.; Marshak, Alexander
2010-01-01
The interplay of sunlight with clouds is a ubiquitous and often pleasant visual experience, but it conjures up major challenges for weather, climate, environmental science and beyond. Those engaged in the characterization of clouds (and the clear air nearby) by remote sensing methods are even more confronted. The problem comes, on the one hand, from the spatial complexity of real clouds and, on the other hand, from the dominance of multiple scattering in the radiation transport. The former ingredient contrasts sharply with the still popular representation of clouds as homogeneous plane-parallel slabs for the purposes of radiative transfer computations. In typical cloud scenes the opposite asymptotic transport regimes of diffusion and ballistic propagation coexist. We survey the three-dimensional (3D) atmospheric radiative transfer literature over the past 50 years and identify three concurrent and intertwining thrusts: first, how to assess the damage (bias) caused by 3D effects in the operational 1D radiative transfer models? Second, how to mitigate this damage? Finally, can we exploit 3D radiative transfer phenomena to innovate observation methods and technologies? We quickly realize that the smallest scale resolved computationally or observationally may be artificial but is nonetheless a key quantity that separates the 3D radiative transfer solutions into two broad and complementary classes: stochastic and deterministic. Both approaches draw on classic and contemporary statistical, mathematical and computational physics.
Advanced quadratures and periodic boundary conditions in parallel 3D S{sub n} transport
Manalo, K.; Yi, C.; Huang, M.; Sjoden, G.
2013-07-01
Significant updates in numerical quadratures have warranted investigation with 3D Sn discrete ordinates transport. We show new applications of quadrature departing from level symmetric (S{sub 2}o). investigating 3 recently developed quadratures: Even-Odd (EO), Linear-Discontinuous Finite Element - Surface Area (LDFE-SA), and the non-symmetric Icosahedral Quadrature (IC). We discuss implementation changes to 3D Sn codes (applied to Hybrid MOC-Sn TITAN and 3D parallel PENTRAN) that can be performed to accommodate Icosahedral Quadrature, as this quadrature is not 90-degree rotation invariant. In particular, as demonstrated using PENTRAN, the properties of Icosahedral Quadrature are suitable for trivial application using periodic BCs versus that of reflective BCs. In addition to implementing periodic BCs for 3D Sn PENTRAN, we implemented a technique termed 'angular re-sweep' which properly conditions periodic BCs for outer eigenvalue iterative loop convergence. As demonstrated by two simple transport problems (3-group fixed source and 3-group reflected/periodic eigenvalue pin cell), we remark that all of the quadratures we investigated are generally superior to level symmetric quadrature, with Icosahedral Quadrature performing the most efficiently for problems tested. (authors)
NASA Astrophysics Data System (ADS)
Davis, Anthony B.; Marshak, Alexander
2010-02-01
The interplay of sunlight with clouds is a ubiquitous and often pleasant visual experience, but it conjures up major challenges for weather, climate, environmental science and beyond. Those engaged in the characterization of clouds (and the clear air nearby) by remote sensing methods are even more confronted. The problem comes, on the one hand, from the spatial complexity of real clouds and, on the other hand, from the dominance of multiple scattering in the radiation transport. The former ingredient contrasts sharply with the still popular representation of clouds as homogeneous plane-parallel slabs for the purposes of radiative transfer computations. In typical cloud scenes the opposite asymptotic transport regimes of diffusion and ballistic propagation coexist. We survey the three-dimensional (3D) atmospheric radiative transfer literature over the past 50 years and identify three concurrent and intertwining thrusts: first, how to assess the damage (bias) caused by 3D effects in the operational 1D radiative transfer models? Second, how to mitigate this damage? Finally, can we exploit 3D radiative transfer phenomena to innovate observation methods and technologies? We quickly realize that the smallest scale resolved computationally or observationally may be artificial but is nonetheless a key quantity that separates the 3D radiative transfer solutions into two broad and complementary classes: stochastic and deterministic. Both approaches draw on classic and contemporary statistical, mathematical and computational physics.
Chemical Dealloying Derived 3D Porous Current Collector for Li Metal Anodes.
Yun, Qinbai; He, Yan-Bing; Lv, Wei; Zhao, Yan; Li, Baohua; Kang, Feiyu; Yang, Quan-Hong
2016-08-01
A 3D porous Cu current collector is fabricated through chemical dealloying from a commerial Cu-Zn alloy tape. The interlinked porous framework naturally integrated can accommodate Li deposition, suppressing dendrite growth and alleviating the huge volume change during cycling. The Li metal anode combined with such a porous Cu collector demonstrates excellent performance and commerial potentials in Li-based secondary batteries. PMID:27219349
3D simulation and analytical model of chemical heating during silicon wet etching in microchannels
NASA Astrophysics Data System (ADS)
Konakov, S. A.; Krzhizhanovskaya, V. V.
2016-02-01
We investigate chemical heating of a Silicon-on-Glass (SOG) chip during a highly exothermic reaction of silicon etching in potassium hydroxide (KOH) solution in a microchannel of 100-micron width inside a 1x1 cm SOG chip. Two modeling approaches have been developed, implemented and compared. (1) A detailed 3D model is based on unsteady Navier-Stokes equations, heat and mass transfer equations of a laminar flow of viscous incompressible fluid in microchannel, coupled to the heat transfer equation in the solid chip. 3D simulation results predicted temperature distributions for different KOH flow rates and silicon etching areas. Microchannels of a small diameter do not heat the chip due to the insufficient chemical heating of the cold fluid, whereas large-area etching (large channel diameter and/or length) leads to local overheating that may have negative effects on the device performance and durability. (2) A simplified analytical model solves a thermal balance equation describing the heating by chemical reactions inside the microchannel and energy loss by free convection of air around the chip. Analytical results compare well with the 3D simulations of a single straight microchannel, therefore the analytical model is suitable for quick estimation of process parameters. For complex microstructures, this simplified approach may be used as the first approximation.
Optically directed molecular transport and 3D isoelectric positioning of amphoteric biomolecules
Hafeman, Dean G.; Harkins, James B.; WitkowskiII, Charles E.; Lewis, Nathan S.; Brown, Gilbert M; Warmack, Robert J Bruce; Thundat, Thomas George
2006-01-01
We demonstrate the formation of charged molecular packets and their transport within optically created electrical force-field traps in a pH-buffered electrolyte. We call this process photoelectrophoretic localization and transport (PELT). The electrolyte is in contact with a photoconductive semiconductor electrode and a counterelectrode that are connected through an external circuit. A light beam directed to coordinates on the photoconductive electrode surface produces a photocurrent within the circuit and electrolyte. Within the electrolyte, the photocurrent creates localized force-field traps centered at the illuminated coordinates. Charged molecules, including polypeptides and proteins, electrophoretically accumulate into the traps and subsequently can be transported in the electrolyte by moving the traps over the photoconductive electrode in response to movement of the light beam. The molecules in a single trap can be divided into aliquots, and the aliquots can be directed along multiple routes simultaneously by using multiple light beams. This photoelectrophoretic transport of charged molecules by PELT resembles the electrostatic transport of electrons within force-field wells of solid-state charge-coupled devices. The molecules, however, travel in a liquid electrolyte rather than a solid. Furthermore, we have used PELT to position amphoteric biomolecules in three dimensions. A 3D pH gradient was created in an electrolyte medium by controlling the illumination position on a photoconductive anode where protons were generated electrolytically. Photoelectrophoretic transport of amphoteric molecules through the pH gradient resulted in accumulation of the molecules at their apparent 3D isoelectric coordinates in the medium.
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)
3-D Particl-in-Cell Simulations of Transport Driven Currents
NASA Astrophysics Data System (ADS)
Tsung, F. S.; Dawson, J. M.
1997-11-01
In the advanced tokamak regime, transport phenomena can account for a signficant fraction of the toroidal current, possibly over that driven directly by the ohmic heating electric fields. Although bootstrap theory accounts for contributions of the collisional modification of banana orbits on the toroidal currents, the corresponding transport theory does not accurately predict the transport of particles and heat in present-day tokamak experiments. Furthermore, in our previous simulations in 21/2-D, currents were spontaneously generated in both the cylindrical and the toroidal geometries, contrary to neoclassical predictions. In these calculations, it was believed that the driving mechanism is the preferential loss of particles whose initial velocity is opposite to that of the plasma current. Because the preferential loss mechanism assumes the conservation of toroidal angular momentum, we have extended these simulations to three dimensions to study the effects of toroidal assymetries. A parallel, 3-D electromagnetic PIC code running on the IBM SP, with a localized field-solver has been developed to investigate the effects of perturbations parallel to the field lines, and direct comparisons has been made between the 21/2-D and 3-D simulations, and we have found good agreements between the 2 1/2-D calculations and the 3-D results. We will present these results at the meeting.
GPU accelerated simulations of 3D deterministic particle transport using discrete ordinates method
NASA Astrophysics Data System (ADS)
Gong, Chunye; Liu, Jie; Chi, Lihua; Huang, Haowei; Fang, Jingyue; Gong, Zhenghu
2011-07-01
Graphics Processing Unit (GPU), originally developed for real-time, high-definition 3D graphics in computer games, now provides great faculty in solving scientific applications. The basis of particle transport simulation is the time-dependent, multi-group, inhomogeneous Boltzmann transport equation. The numerical solution to the Boltzmann equation involves the discrete ordinates ( Sn) method and the procedure of source iteration. In this paper, we present a GPU accelerated simulation of one energy group time-independent deterministic discrete ordinates particle transport in 3D Cartesian geometry (Sweep3D). The performance of the GPU simulations are reported with the simulations of vacuum boundary condition. The discussion of the relative advantages and disadvantages of the GPU implementation, the simulation on multi GPUs, the programming effort and code portability are also reported. The results show that the overall performance speedup of one NVIDIA Tesla M2050 GPU ranges from 2.56 compared with one Intel Xeon X5670 chip to 8.14 compared with one Intel Core Q6600 chip for no flux fixup. The simulation with flux fixup on one M2050 is 1.23 times faster than on one X5670.
GPU accelerated simulations of 3D deterministic particle transport using discrete ordinates method
Gong Chunye; Liu Jie; Chi Lihua; Huang Haowei; Fang Jingyue; Gong Zhenghu
2011-07-01
Graphics Processing Unit (GPU), originally developed for real-time, high-definition 3D graphics in computer games, now provides great faculty in solving scientific applications. The basis of particle transport simulation is the time-dependent, multi-group, inhomogeneous Boltzmann transport equation. The numerical solution to the Boltzmann equation involves the discrete ordinates (S{sub n}) method and the procedure of source iteration. In this paper, we present a GPU accelerated simulation of one energy group time-independent deterministic discrete ordinates particle transport in 3D Cartesian geometry (Sweep3D). The performance of the GPU simulations are reported with the simulations of vacuum boundary condition. The discussion of the relative advantages and disadvantages of the GPU implementation, the simulation on multi GPUs, the programming effort and code portability are also reported. The results show that the overall performance speedup of one NVIDIA Tesla M2050 GPU ranges from 2.56 compared with one Intel Xeon X5670 chip to 8.14 compared with one Intel Core Q6600 chip for no flux fixup. The simulation with flux fixup on one M2050 is 1.23 times faster than on one X5670.
Impact of 3D root uptake on solute transport: a numerical study
NASA Astrophysics Data System (ADS)
Schröder, N.; Javaux, M.; Vanderborght, J.; Steffen, B.; Vereecken, H.
2011-12-01
Plant transpiration is an important component of the hydrological cycle. Through root water uptake, plants do not only affect the 3D soil water flow velocity distribution, but also solute movement in soil. This numerical study aims at investigating how solute fate is impacted by root uptake using the 3D biophysical model R-SWMS (Javaux et al., 2008). This model solves the Richards equation in 3D in the soil and the flow equation within the plant root xylem vessels. Furthermore, for solute transport simulations, the 3D particle tracker PARTRACE (Bechtold et al., 2011) was used. . We generated 3D virtual steady-state breakthrough curves (BTC) experiments in soils with transpiring plants. The averaged BTCs were then fitted with a 1D numerical flow model under steady-state conditions to obtain apparent CDE parameters. Two types of root architecture, a fibrous and a taprooted structure, were compared in virtual 3D experiments. The solute uptake type or the transpiration rate were also modified and we analyzed how these parameters affected apparent disperisivity and velocity profiles. Our simulation results show, that both, apparent velocity and dispersivity length are affected by water and solute root uptake. In addition, under high exclusion processes (slight or no active uptake), solute accumulates around roots and generates a long tailing to the breakthrough curves, which cannot be reproduced by 1D models that simulate root water uptake with solute exclusion. This observation may have an important impact on how to model pollutant mass transfer to groundwater at larger scales. Javaux, M., T. Schröder, J. Vanderborght, and H. Vereecken. 2008. Use of a three-dimensional detailed modeling approach for predicting root water uptake. Vadose Zone J. 7:1079-1088.doi: 10.2136/vzj2007.0115. Bechtold, M., S. Haber-Pohlmeier, J. Vanderborght, A. Pohlmeier, P.A. Ferre, and H. Vereecken. 2011. Near-surface solute redistribution during evaporation. Submitted to Geophys. Res. Lett
CheS-Mapper - Chemical Space Mapping and Visualization in 3D
2012-01-01
Analyzing chemical datasets is a challenging task for scientific researchers in the field of chemoinformatics. It is important, yet difficult to understand the relationship between the structure of chemical compounds, their physico-chemical properties, and biological or toxic effects. To that respect, visualization tools can help to better comprehend the underlying correlations. Our recently developed 3D molecular viewer CheS-Mapper (Chemical Space Mapper) divides large datasets into clusters of similar compounds and consequently arranges them in 3D space, such that their spatial proximity reflects their similarity. The user can indirectly determine similarity, by selecting which features to employ in the process. The tool can use and calculate different kind of features, like structural fragments as well as quantitative chemical descriptors. These features can be highlighted within CheS-Mapper, which aids the chemist to better understand patterns and regularities and relate the observations to established scientific knowledge. As a final function, the tool can also be used to select and export specific subsets of a given dataset for further analysis. PMID:22424447
Proton chemical shift tensors determined by 3D ultrafast MAS double-quantum NMR spectroscopy
Zhang, Rongchun; Mroue, Kamal H.; Ramamoorthy, Ayyalusamy
2015-10-14
Proton NMR spectroscopy in the solid state has recently attracted much attention owing to the significant enhancement in spectral resolution afforded by the remarkable advances in ultrafast magic angle spinning (MAS) capabilities. In particular, proton chemical shift anisotropy (CSA) has become an important tool for obtaining specific insights into inter/intra-molecular hydrogen bonding. However, even at the highest currently feasible spinning frequencies (110–120 kHz), {sup 1}H MAS NMR spectra of rigid solids still suffer from poor resolution and severe peak overlap caused by the strong {sup 1}H–{sup 1}H homonuclear dipolar couplings and narrow {sup 1}H chemical shift (CS) ranges, which render it difficult to determine the CSA of specific proton sites in the standard CSA/single-quantum (SQ) chemical shift correlation experiment. Herein, we propose a three-dimensional (3D) {sup 1}H double-quantum (DQ) chemical shift/CSA/SQ chemical shift correlation experiment to extract the CS tensors of proton sites whose signals are not well resolved along the single-quantum chemical shift dimension. As extracted from the 3D spectrum, the F1/F3 (DQ/SQ) projection provides valuable information about {sup 1}H–{sup 1}H proximities, which might also reveal the hydrogen-bonding connectivities. In addition, the F2/F3 (CSA/SQ) correlation spectrum, which is similar to the regular 2D CSA/SQ correlation experiment, yields chemical shift anisotropic line shapes at different isotropic chemical shifts. More importantly, since the F2/F1 (CSA/DQ) spectrum correlates the CSA with the DQ signal induced by two neighboring proton sites, the CSA spectrum sliced at a specific DQ chemical shift position contains the CSA information of two neighboring spins indicated by the DQ chemical shift. If these two spins have different CS tensors, both tensors can be extracted by numerical fitting. We believe that this robust and elegant single-channel proton-based 3D experiment provides useful atomistic
3D dynamics of hydrous thermal-chemical plumes in subduction zones
NASA Astrophysics Data System (ADS)
Zhu, G.; Gerya, T.; Yuen, D.; Connolly, J. A. D.
2009-04-01
Mantle wedges are identified as sites of intense thermal convection and thermal-chemical Rayleigh-Taylor instabilities ("cold plumes") controlling distribution and intensity of magmatic activity in subduction zones. To investigate 3D hydrous partially molten cold plumes forming in the mantle wedge in response to slab dehydration, we perform 3D petrological-thermomechanical numerical simulations of the intraoceanic one-sided subduction with spontaneously bending retreating slab characterized by weak hydrated upper interface. I3ELVIS code is used which is developed based on multigrid approach combined with marker-in-cell method with conservative finite-difference schemes. We investigated regional 800 km wide and 200 km deep 3D subduction models with variable 200 to 800 km lateral dimension along the trench using uniform numerical staggered grid with 405x101x101 nodal points and up to 50 million markers. Our results show three patterns (roll(sheet)-, zig-zag- and finger-like) of Rayleigh-Taylor instabilities can develop above the subducting slab, which are controlled by effective viscosity of partially molten rocks. Spatial and temporal periodicity of plumes correlate well with that of volcanic activity in natural intraoceanic arcs such as Japan. High laterally variable surface heat flow predicted in the arc region in response to thermal-chemical plumes activity is also consistent with natural observations.
3-D Spherical modelling of the thermo-chemical evolution of Venus
NASA Astrophysics Data System (ADS)
Armann, M.; Tackley, P. J.
2009-04-01
Several first-order aspects of the dynamics of Venus' mantle remain poorly understood. These include (i) how Venus' mantle loses its radiogenic heat (presumably about the same as Earth's) despite the presence of stagnant lid convection. Hypotheses that have been advanced (summarised in [1]) are conduction through a thin lithosphere, episodic overturn of the lithosphere, magmatic heat transport, and concentration of almost all heat-producing elements into the crust, but there are problems with all of these taken individually. A thick lithosphere may not be consistent with admittance ratios, magmatic heat transport would require a too-large resurfacing rate, and a large concentration of heat-producing elements in the crust would cause weakness and possibly melting in the deep crust. (ii) The relatively long-wavelength distribution of surface features, which is surprising because numerical models and analogue laboratory experiments of stagnant-lid convection produce relatively short-wavelength convective cells. (iii) The inferred (from crater distributions [2]) relatively uniform surface age of 500-700 Ma. (iv) Whether the highlands are above mantle downwellings as on Earth or above mantle upwellings [3]. (v) How the mantle can have outgassing only 25% of 40Ar [4] but supposedly most of its water [5]. (vi) The cause of coronae and relationship to mantle processes [6]. To study some of these questions, we are performing integrated thermo-chemical convection modelling of Venus' evolution over 4.5 billion years, in 3-D spherical geometry as well as 2-D spherical annulus geometry [7]. These models include realistic ("laboratory") rheological parameters for diffusion creep and dislocation creep based on [8][9], which are also composition-dependent, and plastic yielding based on Byerlee's law, which might cause changes in tectonic regime (e.g., episodic plate tectonics). Crustal formation and the resulting differentiation of the crust and mantle are modelled using a self
Facile synthesis 3D flexible core-shell graphene/glass fiber via chemical vapor deposition
NASA Astrophysics Data System (ADS)
Yang, Cheng; Xu, Yuanyuan; Zhang, Chao; Sun, Zhencui; Chen, Chuansong; Li, Xiuhua; Jiang, Shouzhen; Man, Baoyuan
2014-08-01
Direct deposition of graphene layers on the flexible glass fiber surface to form the three-dimensional (3D) core-shell structures is offered using a two-heating reactor chemical vapor deposition system. The two-heating reactor is utilized to offer sufficient, well-proportioned floating C atoms and provide a facile way for low-temperature deposition. Graphene layers, which are controlled by changing the growth time, can be grown on the surface of wire-type glass fiber with the diameter from 30 nm to 120 um. The core-shell graphene/glass fiber deposition mechanism is proposed, suggesting that the 3D graphene films can be deposited on any proper wire-type substrates. These results open a facile way for direct and high-efficiency deposition of the transfer-free graphene layers on the low-temperature dielectric wire-type substrates.
3D nonrigid registration via optimal mass transport on the GPU.
Ur Rehman, Tauseef; Haber, Eldad; Pryor, Gallagher; Melonakos, John; Tannenbaum, Allen
2009-12-01
In this paper, we present a new computationally efficient numerical scheme for the minimizing flow approach for optimal mass transport (OMT) with applications to non-rigid 3D image registration. The approach utilizes all of the gray-scale data in both images, and the optimal mapping from image A to image B is the inverse of the optimal mapping from B to A. Further, no landmarks need to be specified, and the minimizer of the distance functional involved is unique. Our implementation also employs multigrid, and parallel methodologies on a consumer graphics processing unit (GPU) for fast computation. Although computing the optimal map has been shown to be computationally expensive in the past, we show that our approach is orders of magnitude faster then previous work and is capable of finding transport maps with optimality measures (mean curl) previously unattainable by other works (which directly influences the accuracy of registration). We give results where the algorithm was used to compute non-rigid registrations of 3D synthetic data as well as intra-patient pre-operative and post-operative 3D brain MRI datasets. PMID:19135403
3D nonrigid registration via optimal mass transport on the GPU
Rehman, Tauseef ur; Haber, Eldad; Pryor, Gallagher; Melonakos, John; Tannenbaum, Allen
2009-01-01
In this paper, we present a new computationally efficient numerical scheme for the minimizing flow approach for optimal mass transport (OMT) with applications to non-rigid 3D image registration. The approach utilizes all of the gray-scale data in both images, and the optimal mapping from image A to image B is the inverse of the optimal mapping from B to A. Further, no landmarks need to be specified, and the minimizer of the distance functional involved is unique. Our implementation also employs multigrid, and parallel methodologies on a consumer graphics processing unit (GPU) for fast computation. Although computing the optimal map has been shown to be computationally expensive in the past, we show that our approach is orders of magnitude faster then previous work and is capable of finding transport maps with optimality measures (mean curl) previously unattainable by other works (which directly influences the accuracy of registration). We give results where the algorithm was used to compute non-rigid registrations of 3D synthetic data as well as intra-patient pre-operative and post-operative 3D brain MRI datasets. PMID:19135403
The arctic winter stratosphere: simulated with a 3-D chemistry transport model
NASA Astrophysics Data System (ADS)
van den Broek, Martina Maria Petronella
2004-10-01
During the past two decades, the ozone layer has developed a “hole” each winter and spring above the Antarctic continent. Also in cold Arctic winters substantial stratospheric ozone depletion has been measured, although less than in the Antarctic stratosphere. In the Arctic winter stratosphere, the amount of ozone depletion varies interannually and within one winter, depending on polar vortex stability and temperature. The simulation of transport and chemical conversion of ozone and related species requires a three-dimensional (3D) chemistry transport model (CTM), because of the non-symmetric behaviour of the Arctic polar vortex. This thesis reports on several studies of the Arctic winter stratosphere carried out with such a CTM, using off-line meteorological fields. In Chapter II, chlorine activation and ozone depletion in the Arctic winter stratosphere of 1996-1997 are modelled with the newly developed stratospheric version of our CTM. Comparisons have been made with total O3 columns and ClO concentrations observed by satellites, and with ozone loss rates derived from observations during February and March 1997. ClO concentrations and ozone depletion are somewhat underestimated by the model. Key model parameters have been varied to explain this underestimation. Next to temperature, the formation mechanism of solid and/or liquid PSC particles constitutes the main model uncertainty. The representation of tracer transport is a third uncertain parameter, influencing both ozone and inorganic chlorine. In Chapter III, we have used the CTM with different horizontal resolutions to evaluate this stratospheric transport by simulating the long-lived tracers HF and CH4 during the Arctic winter of 1999/2000. Outside the vortex the model results agree well with the observations, but inside, the model underestimates the observed vertical gradient in HF and CH4. Too strong mixing through the vortex edge could be a cause for these model discrepancies, e.g. associated with the
Dynamic 3D micropatterned cell co-cultures within photocurable and chemically degradable hydrogels
Sugiura, Shinji; Cha, Jae Min; Yanagawa, Fumiki; Zorlutuna, Pinar; Bae, Hojae; Khademhosseini, Ali
2014-01-01
In this paper we report on the development of dynamically controlled 3D micropatterned cellular co-cultures within photocurable and chemically degradable hydrogels. Specifically, we generated dynamic co-cultures of micropatterned murine embryonic stem (mES) cells with human hepatocellular carcinoma (HepG2) cells within 3D hydrogels. HepG2 cells were used due to their ability to direct the differentiation of mES cells through secreted paracrine factors. To generate dynamic co-cultures, mES cells were first encapsulated within micropatterned photocurable poly(ethylene glycol) (PEG) hydrogels. These micropatterned cell-laden PEG hydrogels were subsequently surrounded by calcium alginate (Ca-Alg) hydrogels containing HepG2 cells. After 4 days, the co-culture step was halted by exposing the system to sodium citrate solution, which removed the alginate gels and the encapsulated HepG2 cells. The encapsulated mES cells were then maintained in the resulting cultures for 16 days and cardiac differentiation was analyzed. We observed that the mES cells that were exposed to HepG2 cells in the co-cultures, generated cells with higher expression of cardiac genes and proteins as well as increased spontaneous beating. Due to its ability to control the 3D microenvironment of cells in a spatially and temporally regulated manner the method presented in this study is useful for a range of cell culture applications related to tissue engineering and regenerative medicine. PMID:24170301
Quasi 3D modeling of water flow and solute transport in vadose zone and groundwater
NASA Astrophysics Data System (ADS)
Yakirevich, A.; Kuznetsov, M.; Weisbrod, N.; Pachepsky, Y. A.
2013-12-01
The complexity of subsurface flow systems calls for a variety of concepts leading to the multiplicity of simplified flow models. One commonly used simplification is based on the assumption that lateral flow and transport in unsaturated zone is insignificant unless the capillary fringe is involved. In such cases the flow and transport in the unsaturated zone above groundwater level can be simulated as a 1D phenomenon, whereas through groundwater they are viewed as 2D or 3D phenomena. A new approach for a numerical scheme for 3D variably saturated flow and transport is presented. A Quasi-3D approach allows representing flow in the 'vadose zone - aquifer' system by a series of 1D Richards' equations solved in variably-saturated zone and by 3D-saturated flow equation in groundwater (modified MODFLOW code). The 1D and 3D equations are coupled at the phreatic surface in a way that aquifer replenishment is calculated using the Richards' equation, and solving for the moving water table does not require definition of the specific yield parameter. The 3D advection-dispersion equation is solved in the entire domain by the MT3D code. Using implicit finite differences approximation to couple processes in the vadose zone and groundwater provides mass conservation and increase of computational efficiency. The above model was applied to simulate the impact of irrigation on groundwater salinity in the Alto Piura aquifer (Northern Peru). Studies on changing groundwater quality in arid and semi-arid lands show that irrigation return flow is one of the major factors contributing to aquifer salinization. Existing mathematical models do not account explicitly for the solute recycling during irrigation on a daily scale. Recycling occurs throughout the unsaturated and saturated zones, as function of the solute mass extracted from pumping wells. Salt concentration in irrigation water is calculated at each time step as a function of concentration of both surface water and groundwater
Optically directed molecular transport and 3D isoelectric positioning of amphoteric biomolecules
Hafeman, Dean G.; Harkins, James B.; Witkowski, Charles E.; Lewis, Nathan S.; Warmack, Robert J.; Brown, Gilbert M.; Thundat, Thomas
2006-01-01
We demonstrate the formation of charged molecular packets and their transport within optically created electrical force-field traps in a pH-buffered electrolyte. We call this process photoelectrophoretic localization and transport (PELT). The electrolyte is in contact with a photoconductive semiconductor electrode and a counterelectrode that are connected through an external circuit. A light beam directed to coordinates on the photoconductive electrode surface produces a photocurrent within the circuit and electrolyte. Within the electrolyte, the photocurrent creates localized force-field traps centered at the illuminated coordinates. Charged molecules, including polypeptides and proteins, electrophoretically accumulate into the traps and subsequently can be transported in the electrolyte by moving the traps over the photoconductive electrode in response to movement of the light beam. The molecules in a single trap can be divided into aliquots, and the aliquots can be directed along multiple routes simultaneously by using multiple light beams. This photoelectrophoretic transport of charged molecules by PELT resembles the electrostatic transport of electrons within force-field wells of solid-state charge-coupled devices. The molecules, however, travel in a liquid electrolyte rather than a solid. Furthermore, we have used PELT to position amphoteric biomolecules in three dimensions. A 3D pH gradient was created in an electrolyte medium by controlling the illumination position on a photoconductive anode where protons were generated electrolytically. Photoelectrophoretic transport of amphoteric molecules through the pH gradient resulted in accumulation of the molecules at their apparent 3D isoelectric coordinates in the medium. PMID:16618926
3-D Spherical modelling of the thermo-chemical evolution of Venus' mantle and crust
NASA Astrophysics Data System (ADS)
Armann, M.; Tackley, P. J.
2008-09-01
Background Several first-order aspects of the dynamics of Venus' mantle remain poorly understood. These include (i) how Venus' mantle loses its radiogenic heat, which is expected to be about the same as Earth's, despite the presence of stagnant lid convection. Hypotheses that have been advanced (summarised in [1]) are conduction through a thin lithosphere, episodic overturn of the lithosphere, magmatic heat transport, and concentration of almost all heat-producing elements into the crust, but there are problems with all of these taken individually. A thick lithosphere may not be consistent with admittance ratios, magmatic heat transport would require a too-large resurfacing rate, and a large concentration of heat-producing elements in the crust would cause weakness and possibly melting in the deep crust. (ii) The relatively long-wavelength distribution of surface features, which is surprising because numerical models and analogue laboratory experiments of stagnant-lid convection produce relatively short-wavelength convective cells. (iii) The inferred (from crater distributions [2]) relatively uniform surface age of 500-700 Ma. (iv) Whether the highlands are above mantle downwellings as on Earth or above mantle upwellings [3]. (v) How the mantle can have outgassing only 25% of 40Ar [4] but supposedly most of its water [5]. (vi) The cause of coronae and relationship to mantle processes [6]. Model To study some of these questions, we take advantage of advances in computational capabilities to perform integrated thermo-chemical convection models of Venus' evolution over 4.5 billion years, in 3-D spherical geometry as well as 2-D spherical annulus geometry [7]. These models include realistic ("laboratory") rheological parameters for diffusion creep and dislocation creep based on [8][9], which are also composition-dependent, and plastic yielding based on Byerlee's law, which might cause changes in tectonic regime (e.g., episodic plate tectonics). Crustal formation and
Transport of iron oxide nanoparticles in saturated porous media: a large-scale 3D study
NASA Astrophysics Data System (ADS)
Velimirovic, Milica; Schmid, Doris; Micić, Vesna; Miyajima, Kumiko; Klaas, Norbert; Braun, Jürgen; Bosch, Julian; Meckenstock, Rainer; von der Kammer, Frank; Hofmann, Thilo
2016-04-01
Iron oxide nanoparticles (FeOxNp) have a high potential as electron acceptor for in situ microbial oxidation of a wide range of recalcitrant groundwater contaminants (Bosch et al., 2010). Tosco et al. (2012) reported on high colloidal stability of FeOxNp dispersed in water, their low deposition behavior, and consequently improved transport in column experiments compared to extensively studied zerovalent iron nanoparticles. However, determination of FeOxNp transport behavior at the field-relevant conditions has not been done before. The present work is aimed to evaluate different complementary methods for detection, quantification and transport characterization of FeOxNp in a large-scale three-dimensional (3D) model aquifer. Prior to that, batch-scale experiments were performed in order to elucidate the potential of the selected methods for direct and indirect characterization and detection of FeOxNp. Direct methods included measurements of particle size distribution, particle concentration, Fetot content and turbidity of the FeOxNp suspension. Indirect methods included measurements of particle zeta potential, as well as TOC content and pH of the FeOxNp suspension. The results of the batch experiments indicated that the most suitable approach for detecting and quantifying FeOxNp was measuring Fetot content and suspension turbidity, as well as particle size determined using dynamic light scattering principle. These complementary methods were further applied in a large-scale 3D study containing medium and coarse sand in order to 1) assess the transport of FeOxNp in saturated porous medium during injection (VFeOx = 6 m3, cparticle = 20 g/L, Qinj = 0.7 m3/h), and 2) illustrate their spatial distribution after injection. The outcomes of the large-scale 3D study confirmed that FeOxNp transport can be successfully investigated applying complementary methods. Monitoring data including Fetot content, turbidity and particle size showed the transport of particles towards the
Exploring 3D structural influences of aliphatic and aromatic chemicals on α-cyclodextrin binding.
Linden, Lukas; Goss, Kai-Uwe; Endo, Satoshi
2016-04-15
Binding of solutes to macromolecules is often influenced by steric effects caused by the 3D structures of both binding partners. In this study, the 1:1 α-cyclodextrin (αCD) binding constants (Ka1) for 70 organic chemicals were determined to explore the solute-structural effects on the αCD binding. Ka1 was measured using a three-part partitioning system with either a headspace or a passive sampler serving as the reference phase. The Ka1 values ranged from 1.08 to 4.97 log units. The results show that longer linear aliphatic chemicals form more stable complexes than shorter ones, and that the position of the functional group has a strong influence on Ka1, even stronger than the type of the functional group. Comparison of linear and variously branched aliphatic chemicals indicates that having a sterically unhindered alkyl chain is favorable for binding. These results suggest that only one alkyl chain can enter the binding cavity. Relatively small aromatic chemicals such as 1,3-dichlorobenzene bind to αCD well, while larger ones like tetrachlorobenzene and 3-ring aromatic chemicals show only a weak interaction with αCD, which can be explained by cavity exclusion. The findings of this study help interpret cyclodextrin binding data and facilitate the understanding of binding processes to macromolecules. PMID:26826354
3D Neutron Transport PWR Full-core Calculation with RMC code
NASA Astrophysics Data System (ADS)
Qiu, Yishu; She, Ding; Fan, Xiao; Wang, Kan; Li, Zeguang; Liang, Jingang; Leroyer, Hadrien
2014-06-01
Nowadays, there are more and more interests in the use of Monte Carlo codes to calculate the detailed power density distributions in full-core reactors. With the Inspur TS1000 HPC Server of Tsinghua University, several calculations have been done based on the EDF 3D Neutron Transport PWR Full-core benchmark through large-scale parallelism. To investigate and compare the results of the deterministic method and Monte Carlo method, EDF R&D and Department of Engineering Physics of Tsinghua University are having a collaboration to make code to code verification. So in this paper, two codes are used. One is the code COCAGNE developed by the EDF R&D, a deterministic core code, and the other is the Monte Carlo code RMC developed by Department of Engineering Physics in Tsinghua University. First, the full-core model is described and a 26-group calculation was performed by these two codes using the same 26-group cross-section library provided by EDF R&D. Then the parallel and tally performance of RMC is discussed. RMC employs a novel algorithm which can cut down most of the communications. It can be seen clearly that the speedup ratio almost linearly increases with the nodes. Furthermore the cell-mapping method applied by RMC consumes little time to tally even millions of cells. The results of the codes COCAGNE and RMC are compared in three ways. The results of these two codes agree well with each other. It can be concluded that both COCAGNE and RMC are able to provide 3D-transport solutions associated with detailed power density distributions calculation in PWR full-core reactors. Finally, to investigate how many histories are needed to obtain a given standard deviation for a full 3D solution, the non-symmetrized condensed 2-group fluxes of RMC are discussed.
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.
Domain Decomposition PN Solutions to the 3D Transport Benchmark over a Range in Parameter Space
NASA Astrophysics Data System (ADS)
Van Criekingen, S.
2014-06-01
The objectives of this contribution are twofold. First, the Domain Decomposition (DD) method used in the parafish parallel transport solver is re-interpreted as a Generalized Schwarz Splitting as defined by Tang [SIAM J Sci Stat Comput, vol.13 (2), pp. 573-595, 1992]. Second, parafish provides spherical harmonic (i.e., PN) solutions to the NEA benchmark suite for 3D transport methods and codes over a range in parameter space. To the best of the author's knowledge, these are the first spherical harmonic solutions provided for this demanding benchmark suite. They have been obtained using 512 CPU cores of the JuRoPa machine installed at the Jülich Computing Center (Germany).
M3D-K simulations of sawteeth and energetic particle transport in tokamak plasmas
NASA Astrophysics Data System (ADS)
Shen, Wei; Fu, G. Y.; Sheng, Zheng-Mao; Breslau, J. A.; Wang, Feng
2014-09-01
Nonlinear simulations of sawteeth and related energetic particle transport are carried out using the kinetic/magnetohydrodynamic (MHD) hybrid code M3D-K. MHD simulations show repeated sawtooth cycles for a model tokamak equilibrium. Furthermore, test particle simulations are carried out to study the energetic particle transport due to a sawtooth crash. The results show that energetic particles are redistributed radially in the plasma core, depending on pitch angle and energy. For trapped particles, the redistribution occurs for particle energy below a critical value in agreement with existing theories. For co-passing particles, the redistribution is strong with little dependence on particle energy. In contrast, the redistribution level of counter-passing particles decreases with increasing particle energy.
M3D-K Simulations of Sawteeth and Energetic Particle Transport in Tokamak Plasmas
NASA Astrophysics Data System (ADS)
Shen, Wei; Fu, Guoyong; Sheng, Zhengmao; Breslau, Joshua; Wang, Feng
2013-10-01
Nonlinear simulations of Sawteeth and energetic particle transport are carried out using the kinetic/MHD hybrid code M3D-K. MHD simulations show repeated sawtooth cycles due to a resistive (1,1) internal kink mode for a model tokamak equilibrium. Furthermore, test particle simulations are carried out to study the energetic particle transport due to a sawtooth crash. The results show that energetic particles are redistributed radially in plasma core depending on pitch angle and energy. For trapped particles, the redistribution occurs for particle energy below a critical value in agreement with previous theory. For co-passing particles, the redistribution is strong with little dependence on particle energy. In contrast, the redistribution level of counter-passing particles decreases as particle energy becomes large.
M3D-K simulations of sawteeth and energetic particle transport in tokamak plasmas
Shen, Wei; Sheng, Zheng-Mao; Fu, G. Y.; Breslau, J. A.; Wang, Feng
2014-09-15
Nonlinear simulations of sawteeth and related energetic particle transport are carried out using the kinetic/magnetohydrodynamic (MHD) hybrid code M3D-K. MHD simulations show repeated sawtooth cycles for a model tokamak equilibrium. Furthermore, test particle simulations are carried out to study the energetic particle transport due to a sawtooth crash. The results show that energetic particles are redistributed radially in the plasma core, depending on pitch angle and energy. For trapped particles, the redistribution occurs for particle energy below a critical value in agreement with existing theories. For co-passing particles, the redistribution is strong with little dependence on particle energy. In contrast, the redistribution level of counter-passing particles decreases with increasing particle energy.
ERIC Educational Resources Information Center
Rzepa, Henry S.
2016-01-01
Three new examples are presented illustrating three-dimensional chemical information searches of the Cambridge structure database (CSD) from which basic core concepts in organic and inorganic chemistry emerge. These include connecting the regiochemistry of aromatic electrophilic substitution with the geometrical properties of hydrogen bonding…
Ash3d: A finite-volume, conservative numerical model for ash transport and tephra deposition
Schwaiger, Hans F.; Denlinger, Roger P.; Mastin, Larry G.
2012-01-01
We develop a transient, 3-D Eulerian model (Ash3d) to predict airborne volcanic ash concentration and tephra deposition during volcanic eruptions. This model simulates downwind advection, turbulent diffusion, and settling of ash injected into the atmosphere by a volcanic eruption column. Ash advection is calculated using time-varying pre-existing wind data and a robust, high-order, finite-volume method. Our routine is mass-conservative and uses the coordinate system of the wind data, either a Cartesian system local to the volcano or a global spherical system for the Earth. Volcanic ash is specified with an arbitrary number of grain sizes, which affects the fall velocity, distribution and duration of transport. Above the source volcano, the vertical mass distribution with elevation is calculated using a Suzuki distribution for a given plume height, eruptive volume, and eruption duration. Multiple eruptions separated in time may be included in a single simulation. We test the model using analytical solutions for transport. Comparisons of the predicted and observed ash distributions for the 18 August 1992 eruption of Mt. Spurr in Alaska demonstrate to the efficacy and efficiency of the routine.
Analysis of transport connectivity in karstic aquifers spanned by 3D conduit networks
NASA Astrophysics Data System (ADS)
Ronayne, M. J.
2013-12-01
Karst aquifers are characterized by interconnected conduits that behave as structural pathways for groundwater and solutes. This modeling study assesses the influence of conduit network geometry on solute transport behavior within karst systems. Synthetic karst aquifers containing 3D conduit networks were considered. Networks of varying complexity were generated using a directed percolation model. Flow and transport simulations were conducted for each synthetic aquifer by modeling the conduits as discretized high-permeability features within a uniform matrix material. Transport connectivity and dispersive properties were evaluated using statistical moments of the solute arrival time distribution at the downgradient conduit outlet (karst spring). In addition, a new connectivity metric that quantifies solute residence time within conduits was considered. Results show that a more complex network leads to enhanced mixing between the conduit and matrix domains, which has the effect of reducing transport connectivity. This modeling study illustrates how typically available transport data (e.g., solute breakthrough curves at the conduit outlet) may reveal information about the internal network structure, thus providing guidance for future inverse modeling.
Development of metal-assisted chemical etching of silicon as a 3D nanofabrication platform
NASA Astrophysics Data System (ADS)
Hildreth, Owen James
The considerable interest in nanomaterials and nanotechnology over the last decade is attributed to Industry's desire for lower cost, more sophisticated devices and the opportunity that nanotechnology presents for scientists to explore the fundamental properties of nature at near atomic levels. In pursuit of these goals, researchers around the world have worked to both perfect existing technologies and also develop new nano-fabrication methods; however, no technique exists that is capable of producing complex, 2D and 3D nano-sized features of arbitrary shape, with smooth walls, and at low cost. This in part is due to two important limitations of current nanofabrication methods. First, 3D geometry is difficult if not impossible to fabricate, often requiring multiple lithography steps that are both expensive and do not scale well to industrial level fabrication requirements. Second, as feature sizes shrink into the nano-domain, it becomes increasingly difficult to accurately maintain those features over large depths and heights. The ability to produce these structures affordably and with high precision is critically important to a number of existing and emerging technologies such as metamaterials, nano-fluidics, nano-imprint lithography, and more. To overcome these limitations, this study developed a novel and efficient method to etch complex 2D and 3D geometry in silicon with controllable sub-micron to nano-sized features with aspect ratios in excess of 500:1. This study utilized Metal-assisted Chemical Etching (MaCE) of silicon in conjunction with shape-controlled catalysts to fabricate structures such as 3D cycloids, spirals, sloping channels, and out-of-plane rotational structures. This study focused on taking MaCE from a method to fabricate small pores and silicon nanowires using metal catalyst nanoparticles and discontinuous thin films, to a powerful etching technology that utilizes shaped catalysts to fabricate complex, 3D geometry using a single lithography
MODIS volcanic ash retrievals vs FALL3D transport model: a quantitative comparison
NASA Astrophysics Data System (ADS)
Corradini, S.; Merucci, L.; Folch, A.
2010-12-01
Satellite retrievals and transport models represents the key tools to monitor the volcanic clouds evolution. Because of the harming effects of fine ash particles on aircrafts, the real-time tracking and forecasting of volcanic clouds is key for aviation safety. Together with the security reasons also the economical consequences of a disruption of airports must be taken into account. The airport closures due to the recent Icelandic Eyjafjöll eruption caused millions of passengers to be stranded not only in Europe, but across the world. IATA (the International Air Transport Association) estimates that the worldwide airline industry has lost a total of about 2.5 billion of Euro during the disruption. Both security and economical issues require reliable and robust ash cloud retrievals and trajectory forecasting. The intercomparison between remote sensing and modeling is required to assure precise and reliable volcanic ash products. In this work we perform a quantitative comparison between Moderate Resolution Imaging Spectroradiometer (MODIS) retrievals of volcanic ash cloud mass and Aerosol Optical Depth (AOD) with the FALL3D ash dispersal model. MODIS, aboard the NASA-Terra and NASA-Aqua polar satellites, is a multispectral instrument with 36 spectral bands operating in the VIS-TIR spectral range and spatial resolution varying between 250 and 1000 m at nadir. The MODIS channels centered around 11 and 12 micron have been used for the ash retrievals through the Brightness Temperature Difference algorithm and MODTRAN simulations. FALL3D is a 3-D time-dependent Eulerian model for the transport and deposition of volcanic particles that outputs, among other variables, cloud column mass and AOD. Three MODIS images collected the October 28, 29 and 30 on Mt. Etna volcano during the 2002 eruption have been considered as test cases. The results show a general good agreement between the retrieved and the modeled volcanic clouds in the first 300 km from the vents. Even if the
NASA Astrophysics Data System (ADS)
Carretier, S.; Martinez, J.; Martinod, P.; Reich, M.; Godderis, Y.
2014-12-01
During mountain uplift, fresh silicate rocks are exhumed and broken into small pieces, potentially increasing their chemical weathering rate and thus the consumption of atmospheric CO2. This process remains debated because although erosion provides fresh rocks, it may also decrease their residence time near Earth's surface where clasts weather. Several recent publications also emphasized the key role of forelands in the weathering of clasts exported from the mountains by erosion. Predicting the chemical outflux of mountains requires to account for the chemical evolution of these rocks from their source to outlet. Powerful chemical models based on diffusion-advection of species between rocks and water have been developed at pedon scale, and recently at hillslope scale. In order to track the weathered material, we have developed a different approach based on the introduction into a 3D landscape evolution model (CIDRE) of dissolving discrete spherical clasts that move downslope. In CIDRE, local erosion and deposition depend on slope and water discharge which adapt dynamically during the topographical evolution. On a cell, bedrock is converted to soil at a rate depending on soil thickness. Clasts are initially spread at specified depths. They have a specified initial size and mineralogical composition. Once they enter the soil, they begins to dissolve at a rate depending on their minerals, temperature and exposed area, which decreases the clast size. Clasts move downstream according to probabilities depending on the ratio between the calculated local deposition and erosion fluxes. Chemical outflux is calculated for each clast during its life. At pedon scale, the model predicts chemical depleted fractions close to that obtained with advection-diffusion models and in agreement with measurements. An integrated chemical flux is estimated for the whole landscape from the clast dissolution rates. This flux reaches a stable solution using a suitable number of initial clasts
An unstaggered constrained transport method for the 3D ideal magnetohydrodynamic equations
NASA Astrophysics Data System (ADS)
Helzel, Christiane; Rossmanith, James A.; Taetz, Bertram
2011-05-01
Numerical methods for solving the ideal magnetohydrodynamic (MHD) equations in more than one space dimension must either confront the challenge of controlling errors in the discrete divergence of the magnetic field, or else be faced with nonlinear numerical instabilities. One approach for controlling the discrete divergence is through a so-called constrained transport method, which is based on first predicting a magnetic field through a standard finite volume solver, and then correcting this field through the appropriate use of a magnetic vector potential. In this work we develop a constrained transport method for the 3D ideal MHD equations that is based on a high-resolution wave propagation scheme. Our proposed scheme is the 3D extension of the 2D scheme developed by Rossmanith [J.A. Rossmanith, An unstaggered, high-resolution constrained transport method for magnetohydrodynamic flows, SIAM J. Sci. Comput. 28 (2006) 1766], and is based on the high-resolution wave propagation method of Langseth and LeVeque [J.O. Langseth, R.J. LeVeque, A wave propagation method for threedimensional hyperbolic conservation laws, J. Comput. Phys. 165 (2000) 126]. In particular, in our extension we take great care to maintain the three most important properties of the 2D scheme: (1) all quantities, including all components of the magnetic field and magnetic potential, are treated as cell-centered; (2) we develop a high-resolution wave propagation scheme for evolving the magnetic potential; and (3) we develop a wave limiting approach that is applied during the vector potential evolution, which controls unphysical oscillations in the magnetic field. One of the key numerical difficulties that is novel to 3D is that the transport equation that must be solved for the magnetic vector potential is only weakly hyperbolic. In presenting our numerical algorithm we describe how to numerically handle this problem of weak hyperbolicity, as well as how to choose an appropriate gauge condition. The
3D thermo-chemical-mechanical simulation of power ramps with ALCYONE fuel code
NASA Astrophysics Data System (ADS)
Baurens, B.; Sercombe, J.; Riglet-Martial, C.; Desgranges, L.; Trotignon, L.; Maugis, P.
2014-09-01
This paper presents the coupling of the fuel performance code ALCYONE with the thermochemical code ANGE and its application to Iodine-Stress Corrosion Cracking (I-SCC). The coupling is illustrated by a 3D simulation of a power ramp. The release of chemically active gases (CsI(g), Tex(1
Creating 3D chemical gradients with self-folding microfluidic networks
NASA Astrophysics Data System (ADS)
Jamal, Mustapha; Kalinin, Yevgeniy; Zarafshar, Aasiyeh; Gracias, David
2012-02-01
We describe the reversible self-folding of polymeric films into intricate three-dimensional (3D) microfluidic networks and investigate their utility as bio-inspired synthetic vasculature for in vitro tissue culture models. Our fabrication methodology relies on patterning of channels inside the films at the planar microfabrication stage followed by programmable self-folding of the two-dimensional patterned structures. Here self-folding action is enabled by stress gradients which develop in the films due to differential ultraviolet cross-linking and subsequent solvent conditioning. We achieved wafer-scale assembly of micropatterned geometries including helices, polyhedra and corrugated sheets. To demonstrate utility of such self-folded microfluidic devices we present localized chemical delivery of biochemicals in 3D to discrete regions of cells cultured on the curved self-assembled surfaces and in a thick, surrounding hydrogel. We believe that the devices can be used to mimic such natural self-assembled systems as leaves and tissues. Reference: M. Jamal et al., Nature Communications (2011; in press).
Dynamic 3-D chemical agent cloud mapping using a sensor constellation deployed on mobile platforms
NASA Astrophysics Data System (ADS)
Cosofret, Bogdan R.; Konno, Daisei; Rossi, David; Marinelli, William J.; Seem, Pete
2014-05-01
The need for standoff detection technology to provide early Chem-Bio (CB) threat warning is well documented. Much of the information obtained by a single passive sensor is limited to bearing and angular extent of the threat cloud. In order to obtain absolute geo-location, range to threat, 3-D extent and detailed composition of the chemical threat, fusion of information from multiple passive sensors is needed. A capability that provides on-the-move chemical cloud characterization is key to the development of real-time Battlespace Awareness. We have developed, implemented and tested algorithms and hardware to perform the fusion of information obtained from two mobile LWIR passive hyperspectral sensors. The implementation of the capability is driven by current Nuclear, Biological and Chemical Reconnaissance Vehicle operational tactics and represents a mission focused alternative of the already demonstrated 5-sensor static Range Test Validation System (RTVS).1 The new capability consists of hardware for sensor pointing and attitude information which is made available for streaming and aggregation as part of the data fusion process for threat characterization. Cloud information is generated using 2-sensor data ingested into a suite of triangulation and tomographic reconstruction algorithms. The approaches are amenable to using a limited number of viewing projections and unfavorable sensor geometries resulting from mobile operation. In this paper we describe the system architecture and present an analysis of results obtained during the initial testing of the system at Dugway Proving Ground during BioWeek 2013.
Chemical Structure-Biological Activity Models for Pharmacophores’ 3D-Interactions
Putz, Mihai V.; Duda-Seiman, Corina; Duda-Seiman, Daniel; Putz, Ana-Maria; Alexandrescu, Iulia; Mernea, Maria; Avram, Speranta
2016-01-01
Within medicinal chemistry nowadays, the so-called pharmaco-dynamics seeks for qualitative (for understanding) and quantitative (for predicting) mechanisms/models by which given chemical structure or series of congeners actively act on biological sites either by focused interaction/therapy or by diffuse/hazardous influence. To this aim, the present review exposes three of the fertile directions in approaching the biological activity by chemical structural causes: the special computing trace of the algebraic structure-activity relationship (SPECTRAL-SAR) offering the full analytical counterpart for multi-variate computational regression, the minimal topological difference (MTD) as the revived precursor for comparative molecular field analyses (CoMFA) and comparative molecular similarity indices analysis (CoMSIA); all of these methods and algorithms were presented, discussed and exemplified on relevant chemical medicinal systems as proton pump inhibitors belonging to the 4-indolyl,2-guanidinothiazole class of derivatives blocking the acid secretion from parietal cells in the stomach, the 1-[(2-hydroxyethoxy)-methyl]-6-(phenylthio)thymine congeners’ (HEPT ligands) antiviral activity against Human Immunodeficiency Virus of first type (HIV-1) and new pharmacophores in treating severe genetic disorders (like depression and psychosis), respectively, all involving 3D pharmacophore interactions. PMID:27399692
Chemical Structure-Biological Activity Models for Pharmacophores' 3D-Interactions.
Putz, Mihai V; Duda-Seiman, Corina; Duda-Seiman, Daniel; Putz, Ana-Maria; Alexandrescu, Iulia; Mernea, Maria; Avram, Speranta
2016-01-01
Within medicinal chemistry nowadays, the so-called pharmaco-dynamics seeks for qualitative (for understanding) and quantitative (for predicting) mechanisms/models by which given chemical structure or series of congeners actively act on biological sites either by focused interaction/therapy or by diffuse/hazardous influence. To this aim, the present review exposes three of the fertile directions in approaching the biological activity by chemical structural causes: the special computing trace of the algebraic structure-activity relationship (SPECTRAL-SAR) offering the full analytical counterpart for multi-variate computational regression, the minimal topological difference (MTD) as the revived precursor for comparative molecular field analyses (CoMFA) and comparative molecular similarity indices analysis (CoMSIA); all of these methods and algorithms were presented, discussed and exemplified on relevant chemical medicinal systems as proton pump inhibitors belonging to the 4-indolyl,2-guanidinothiazole class of derivatives blocking the acid secretion from parietal cells in the stomach, the 1-[(2-hydroxyethoxy)-methyl]-6-(phenylthio)thymine congeners' (HEPT ligands) antiviral activity against Human Immunodeficiency Virus of first type (HIV-1) and new pharmacophores in treating severe genetic disorders (like depression and psychosis), respectively, all involving 3D pharmacophore interactions. PMID:27399692
BioFVM: an efficient, parallelized diffusive transport solver for 3-D biological simulations
Ghaffarizadeh, Ahmadreza; Friedman, Samuel H.; Macklin, Paul
2016-01-01
Motivation: Computational models of multicellular systems require solving systems of PDEs for release, uptake, decay and diffusion of multiple substrates in 3D, particularly when incorporating the impact of drugs, growth substrates and signaling factors on cell receptors and subcellular systems biology. Results: We introduce BioFVM, a diffusive transport solver tailored to biological problems. BioFVM can simulate release and uptake of many substrates by cell and bulk sources, diffusion and decay in large 3D domains. It has been parallelized with OpenMP, allowing efficient simulations on desktop workstations or single supercomputer nodes. The code is stable even for large time steps, with linear computational cost scalings. Solutions are first-order accurate in time and second-order accurate in space. The code can be run by itself or as part of a larger simulator. Availability and implementation: BioFVM is written in C ++ with parallelization in OpenMP. It is maintained and available for download at http://BioFVM.MathCancer.org and http://BioFVM.sf.net under the Apache License (v2.0). Contact: paul.macklin@usc.edu. Supplementary information: Supplementary data are available at Bioinformatics online. PMID:26656933
Time-dependent 3-D dterministic transport on parallel architectures using Dantsys/MPI
Baker, R.S.; Alcouffe, R.E.
1996-12-31
In addition to the ability to solve the static transport equation, we have also incorporated time dependence into our parallel 3-D S{sub {ital N}} code DANTSYS/MPI. Using a semi-implicit scheme, DANTSYS/MPI is capable of performing time-dependent calculations for both fissioning and pure source driven problems. We have applied this to various types of problems such as nuclear well logging and prompt fission experiments. This paper describes the form of the time- dependent equations implemented, their solution strategies in DANTSYS/MPI including iteration acceleration, and the strategies used for time-step control. Results are presented for a model nuclear well logging calculation.
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.
3D Structure of Saharan Dust Transport Towards Europe as Seen by CALIPSO
NASA Astrophysics Data System (ADS)
Marinou, Eleni; Amiridis, Vassilis; Tsekeri, Alexandra; Solomos, Stavros; Kokkalis, Panos; Proestakis, Emmanouil; Kottas, Michael; Binietoglou, Ioannis; Zanis, Prodromos; Kazadzis, Stelios; Wandinger, Ulla; Ansmann, Albert
2016-06-01
We present a 3D multi-year monthly mean climatology of Saharan dust advection over Europe using an area-optimized pure dust CALIPSO product. The product has been developed by applying EARLINET-measured dust lidar ratios and depolarization-based dust discrimination methods and it is shown to have a very good agreement in terms of AOD when compared to AERONET over Europe/North Africa and MODIS over Mediterranean. The processing of such purely observational data reveals the certain seasonal patterns of dust transportation towards Europe and the Atlantic Ocean. The physical and optical properties of the dust layer are identified for several areas near the Saharan sources, over the Mediterranean and over continental Europe.
Distributed network of integrated 3D sensors for transportation security applications
NASA Astrophysics Data System (ADS)
Hejmadi, Vic; Garcia, Fred
2009-05-01
The US Port Security Agency has strongly emphasized the needs for tighter control at transportation hubs. Distributed arrays of miniature CMOS cameras are providing some solutions today. However, due to the high bandwidth required and the low valued content of such cameras (simple video feed), large computing power and analysis algorithms as well as control software are needed, which makes such an architecture cumbersome, heavy, slow and expensive. We present a novel technique by integrating cheap and mass replicable stealth 3D sensing micro-devices in a distributed network. These micro-sensors are based on conventional structures illumination via successive fringe patterns on the object to be sensed. The communication bandwidth between each sensor remains very small, but is of very high valued content. Key technologies to integrate such a sensor are digital optics and structured laser illumination.
Multi-scale self-organisation of edge plasma turbulent transport in 3D global simulations
NASA Astrophysics Data System (ADS)
Tamain, P.; Ghendrih, Ph; Bufferand, H.; Ciraolo, G.; Colin, C.; Fedorczak, N.; Nace, N.; Schwander, F.; Serre, E.
2015-05-01
The 3D global edge turbulence code TOKAM3X is used to study the properties of edge particle turbulent transport in circular limited plasmas, including both closed and open flux surfaces. Turbulence is driven by an incoming particle flux from the core plasma and no scale separation between the equilibrium and the fluctuations is assumed. Simulations show the existence of a complex self-organization of turbulence transport coupling scales ranging from a few Larmor radii up to the machine scale. Particle transport is largely dominated by small scale turbulence with fluctuations forming quasi field-aligned filaments. Radial particle transport is intermittent and associated with the propagation of coherent structures on long distances via avalanches. Long range correlations are also found in the poloidal and toroidal direction. The statistical properties of fluctuations vary with the radial and poloidal directions, with larger fluctuation levels and intermittency found in the outboard scrape-off layer (SOL). Radial turbulent transport is strongly ballooned, with 90% of the flux at the separatrix flowing through the low-field side. One of the main consequences is the existence of quasi-sonic asymmetric parallel flows driving a net rotation of the plasma. Simulations also show the spontaneous onset of an intermittent E × B rotation characterized by a larger shear at the separatrix. Strong correlation is found between the turbulent particle flux and the E × B flow shear in a phenomenology reminiscent of H-mode physics. The poloidal position of the limiter is a key player in the observed dynamics.
NASA Astrophysics Data System (ADS)
Hostache, Renaud; Krein, Andreas; Barrière, Julien
2014-05-01
Coupling the 3D hydro-morphodynamic model Telemac-3D-sisyphe and seismic measurements to estimate bedload transport rates in a small gravel-bed river. Renaud Hostache, Andreas Krein, Julien Barrière During flood events, amounts of river bed material are transported via bedload. This causes problems, like the silting of reservoirs or the disturbance of biological habitats. Some current bedload measuring techniques have limited possibilities for studies in high temporal resolutions. Optical systems are usually not applicable because of high turbidity due to concentrated suspended sediment transported. Sediment traps or bedload samplers yield only summative information on bedload transport with low temporal resolution. An alternative bedload measuring technique is the use of seismological systems installed next to the rivers. The potential advantages are observations in real time and under undisturbed conditions. The study area is a 120 m long reach of River Colpach (21.5 km2), a small gravel bed river in Northern Luxembourg. A combined approach of hydro-climatological observations, hydraulic measurements, sediment sampling, and seismological measurements is used in order to investigate bedload transport phenomena. Information derived from seismic measurements and results from a 3-dimensional hydro-morphodynamic model are exemplarily discussed for a November 2013 flood event. The 3-dimensional hydro-morphodynamic model is based on the Telemac hydroinformatic system. This allows for dynamically coupling a 3D hydrodynamic model (Telemac-3D) and a morphodynamic model (Sisyphe). The coupling is dynamic as these models exchange their information during simulations. This is a main advantage as it allows for taking into account the effects of the morphologic changes of the riverbed on the water hydrodynamic and the bedload processes. The coupled model has been calibrated using time series of gauged water depths and time series of bed material collected sequentially (after
A Chemical Approach to 3-D Lithographic Patterning of Si and GeNanocrystals
Sharp, I.D.; Xu, Q.; Yi, D.O.; Liao, C.Y.; Ager III, J.W.; Beeman, J.W.; Yu, K.M.; Robinson, J.T.; Dubon, O.D.; Chrzan, D.C.; Haller, E.E.
2005-12-12
Ion implantation into silica followed by thermal annealingis an established growth method for Si and Ge nanocrystals. Wedemonstrate that growth of Group IV semiconductor nanocrystals can besuppressed by co-implantation of oxygen prior to annealing. For Sinanocrystals, at low Si/O dose ratios, oxygen co-implantation leads to areduction of the average nanocrystal size and a blue-shift of thephotoluminescence emission energy. For both Si and Ge nanocrystals, atlarger Si/O or Ge/O dose ratios, the implanted specie is oxidized andnanocrystals do not form. This chemical deactivation was utilized toachieve patterned growth of Si and Ge nanocrystals. Si was implanted intoa thin SiO2 film on a Si substrate followed by oxygen implantationthrough an electron beam lithographically defined stencil mask. Thermalannealing of the co-implanted structure yields two-dimensionallypatterned growth of Si nanocrystals under the masked regions. We applieda previously developed process to obtain exposed nanocrystals byselective HF etching of the silica matrix to these patterned structures.Atomic force microscopy (AFM) of etched structures revealed that exposednanocrystals are not laterally displaced from their original positionsduring the etching process. Therefore, this process provides a means ofachieving patterned structures of exposed nanocrystals. The possibilitiesfor scaling this chemical-based lithography process to smaller featuresand for extending it to 3-D patterning is discussed.
NASA Astrophysics Data System (ADS)
Thomas, Justin W.
2006-12-01
The Numerical Nuclear Reactor (NNR) is a code suite that is being developed to provide high-fidelity multi-physics capability for the analysis of light water nuclear reactors. The focus of the work here is to extend the capability of the NNR by incorporation of the neutronics module, DeCART, for Boiling Water Reactor (BWR) applications. The DeCART code has been coupled to the NNR fluid mechanics and heat transfer module STAR-CD for light water reactor applications. The coupling has been accomplished via an interface program, which is responsible for mapping the STAR-CD and DeCART meshes, managing communication, and monitoring convergence. DeCART obtains the solution of the 3-D Boltzmann transport equation by performing a series of 2-D modular ray tracing-based method of characteristics problems that are coupled within the framework of 3-D coarse-mesh finite difference. The relatively complex geometry and increased axial heterogeneity found in BWRs are beyond the modeling capability of the original version of DeCART. In this work, DeCART is extended in three primary areas. First, the geometric capability is generalized by extending the modular ray tracing scheme and permitting an unstructured mesh in the global finite difference kernel. Second, numerical instabilities, which arose as a result of the severe axial heterogeneity found in BWR cores, have been resolved. Third, an advanced nodal method has been implemented to improve the accuracy of the axial flux distribution. In this semi-analytic nodal method, the analytic solution to the transverse-integrated neutron diffusion equation is obtained, where the nonhomogeneous neutron source was first approximated by a quartic polynomial. The successful completion of these three tasks has allowed the application of the coupled DeCART/STAR-CD code to practical BWR problems.
Simulation of bacteria transport processes in a river with Flow3D
NASA Astrophysics Data System (ADS)
Schwarzwälder, Kordula; Bui, Minh Duc; Rutschmann, Peter
2014-05-01
Water quality aspects are getting more and more important due to the European water Framework directive (WFD). One problem related to this topic is the inflow of untreated wastewater due to combined sewer overflows into a river. The wastewater mixture contains even bacteria like E. coli and Enterococci which are markers for water quality. In our work we investigated the transport of these bacteria in river Isar by using a large-scale flume in the outside area of our lab (Oskar von Miller Institute). Therefor we could collect basic data and knowledge about the processes which occur during bacteria sedimentation and remobilisation. In our flume we could use the real grain with the exact size distribution curve as in the river Isar which we want to simulate and we had the chance to nurture a biofilm which is realistic for the analysed situation. This biofilm plays an important role in the remobilisation processes, because the bacteria are hindered to be washed out back into the bulk phase as fast and in such an amount as this would happen without biofilm. The results of our experiments are now used for a module in the 3D software Flow3D to simulate the effects of a point source inlet of raw wastewater on the water quality. Therefor we have to implement the bacteria not as a problem of concentration with advection and diffusion but as single particles which can be inactivated during the process of settling and need to be hindered from remobilisation by the biofilm. This biofilm has special characteristic, it is slippery and has a special thickness which influences the chance of bacteria being removed. To achieve realistic results we have to include the biofilm with more than a probabilistic-tool to make sure that our module is transferable. The module should be as flexible as possible to be improved step by step with increasing quality of dataset.
De Boever, Wesley; Derluyn, Hannelore; Van Loo, Denis; Van Hoorebeke, Luc; Cnudde, Veerle
2015-07-01
When dealing with the characterization of the structure and composition of natural stones, problems of representativeness and choice of analysis technique almost always occur. Since feature-sizes are typically spread over the nanometer to centimeter range, there is never one single technique that allows a rapid and complete characterization. Over the last few decades, high resolution X-ray CT (μ-CT) has become an invaluable tool for the 3D characterization of many materials, including natural stones. This technique has many important advantages, but there are also some limitations, including a tradeoff between resolution and sample size and a lack of chemical information. For geologists, this chemical information is of importance for the determination of minerals inside samples. We suggest a workflow for the complete chemical and structural characterization of a representative volume of a heterogeneous geological material. This workflow consists of combining information derived from CT scans at different spatial resolutions with information from scanning electron microscopy and energy-dispersive X-ray spectroscopy. PMID:25939085
(Bio)Chemical Tailoring of Biogenic 3-D Nanopatterned Templates with Energy-Relevant Functionalities
Sandhage, Kenneth H; Kroger, Nils
2014-09-08
The overall aim of this research has been to obtain fundamental understanding of (bio)chemical methodologies that will enable utilization of the unique 3-D nanopatterned architectures naturally produced by diatoms for the syntheses of advanced functional materials attractive for applications in energy harvesting/conversion and storage. This research has been conducted in three thrusts: Thrust 1 (In vivo immobilization of proteins in diatom biosilica) is directed towards elucidating the fundamental mechanism(s) underlying the cellular processes of in vivo immobilization of proteins in diatom silica. Thrust 2 (Shape-preserving reactive conversion of diatom biosilica into porous, high-surface area inorganic replicas) is aimed at understanding the fundamental mechanisms of shape preservation and nanostructural evolution associated with the reactive conversion and/or coating-based conversion of diatom biosilica templates into porous inorganic replicas. Thrust 3 (Immobilization of energy-relevant enzymes in diatom biosilica and onto diatom biosilica-derived inorganic replicas) involves use of the results from both Thrust 1 and 2 to develop strategies for in vivo and in vitro immobilization of enzymes in/on diatom biosilica and diatom biosilica-derived inorganic replicas, respectively. This Final Report describes progress achieved in all 3 of these thrusts.
EDCs DataBank: 3D-Structure database of endocrine disrupting chemicals.
Montes-Grajales, Diana; Olivero-Verbel, Jesus
2015-01-01
Endocrine disrupting chemicals (EDCs) are a group of compounds that affect the endocrine system, frequently found in everyday products and epidemiologically associated with several diseases. The purpose of this work was to develop EDCs DataBank, the only database of EDCs with three-dimensional structures. This database was built on MySQL using the EU list of potential endocrine disruptors and TEDX list. It contains the three-dimensional structures available on PubChem, as well as a wide variety of information from different databases and text mining tools, useful for almost any kind of research regarding EDCs. The web platform was developed employing HTML, CSS and PHP languages, with dynamic contents in a graphic environment, facilitating information analysis. Currently EDCs DataBank has 615 molecules, including pesticides, natural and industrial products, cosmetics, drugs and food additives, among other low molecular weight xenobiotics. Therefore, this database can be used to study the toxicological effects of these molecules, or to develop pharmaceuticals targeting hormone receptors, through docking studies, high-throughput virtual screening and ligand-protein interaction analysis. EDCs DataBank is totally user-friendly and the 3D-structures of the molecules can be downloaded in several formats. This database is freely available at http://edcs.unicartagena.edu.co. PMID:25451822
3D Visualization of Monte-Carlo Simulation's of HZE Track Structure and Initial Chemical Species
NASA Technical Reports Server (NTRS)
Plante, Ianik; Cucinotta, Francis A.
2009-01-01
Heavy ions biophysics is important for space radiation risk assessment [1] and hadron-therapy [2]. The characteristic of heavy ions tracks include a very high energy deposition region close to the track (<20 nm) denoted as the track core, and an outer penumbra region consisting of individual secondary electrons (6-rays). A still open question is the radiobiological effects of 6- rays relative to the track core. Of importance is the induction of double-strand breaks (DSB) [3] and oxidative damage to the biomolecules and the tissue matrix, considered the most important lesions for acute and long term effects of radiation. In this work, we have simulated a 56Fe26+ ion track of 1 GeV/amu with our Monte-Carlo code RITRACKS [4]. The simulation results have been used to calculate the energy depiction and initial chemical species in a "voxelized" space, which is then visualized in 3D. Several voxels with dose >1000 Gy are found in the penumbra, some located 0.1 mm from the track core. In computational models, the DSB induction probability is calculated with radial dose [6], which may not take into account the higher RBE of electron track ends for DSB induction. Therefore, these simulations should help improve models of DSB induction and our understanding of heavy ions biophysics.
Simulation of light transport in scintillators based on 3D characterization of crystal surfaces
Cherry, Simon R.
2013-01-01
In the development of positron emission tomography (PET) detectors, understanding and optimizing scintillator light collection is critical for achieving high performance, particularly when the design incorporates depth-of-interaction (DOI) encoding or time-of-flight information. Monte-Carlo simulations play an important role in guiding research in detector designs and popular software such as GATE now include models of light transport in scintillators. Although current simulation toolkits are able to provide accurate models of perfectly polished surfaces, they do not successfully predict light output for other surface finishes, for example those often used in DOI-encoding detectors. The lack of accuracy of those models mainly originates from a simplified description of rough surfaces as an ensemble of micro-facets determined by the distribution of their normal, typically a Gaussian distribution. The user can specify the standard deviation of this distribution, but this parameter does not provide a full description of the surface reflectance properties. We propose a different approach based on 3D measurements of the surface using atomic force microscopy (AFM). Polished and rough (unpolished) crystals were scanned to compute the surface reflectance properties. The angular distributions of reflectance and reflected rays were computed and stored in look-up tables (LUTs). The LUTs account for the effect of incidence angle and were integrated in a light transport model. Crystals of different sizes were simulated with and without reflector. The simulated maximum light output and the light output as a function of DOI showed very good agreement with experimental characterization of the crystals, indicating that our approach provides an accurate model of polished and rough surfaces and could be used to predict light collection in scintillators. This model is based on a true 3D representation of the surface, makes no assumption about the surface and provides insight on the
A parametric study of mucociliary transport by numerical simulations of 3D non-homogeneous mucus.
Chatelin, Robin; Poncet, Philippe
2016-06-14
Mucociliary clearance is the natural flow of the mucus which covers and protects the lung from the outer world. Pathologies, like cystic fibrosis, highly change the biological parameters of the mucus flow leading to stagnation situations and pathogens proliferation. As the lung exhibits a complex dyadic structure, in-vivo experimental study of mucociliary clearance is almost impossible and numerical simulations can bring important knowledge about this biological flow. This paper brings a detailed study of the biological parameters influence on the mucociliary clearance, in particular for pathological situations such as cystic fibrosis. Using recent suitable numerical methods, a non-homogeneous mucus flow (including non-linearities) can be simulated efficiently in 3D, allowing the identification of the meaningful parameters involved in this biological flow. Among these parameters, it is shown that the mucus viscosity, the stiffness transition between pericilliary fluid and mucus, the pericilliary fluid height as well as both cilia length and beating frequency have a great influence on the mucociliary transport. PMID:27126985
3D imaging of amplitude objects embedded in phase objects using transport of intensity
NASA Astrophysics Data System (ADS)
Banerjee, Partha; Basunia, Mahmudunnabi
2015-09-01
The amplitude and phase of the complex optical field in the Helmholtz equation obey a pair of coupled equations, arising from equating the real and imaginary parts. The imaginary part yields the transport of intensity equation (TIE), which can be used to derive the phase distribution at the observation plane. If a phase object is approximately imaged on the recording plane(s), TIE yields the phase without the need for phase unwrapping. In our experiment, the 3D image of a phase object and an amplitude object embedded in a phase object is recovered. The phase object is created by heating a liquid, comprising a solution of red dye in alcohol, using a focused 514 nm laser beam to the point where self-phase modulation of the beam is observed. The optical intensities are recorded at various planes during propagation of a low power 633 nm laser beam through the liquid. In the process of applying TIE to derive the phase at the observation plane, the real part of the complex equation is also examined as a cross-check of our calculations. For pure phase objects, it is shown that the real part of the complex equation is best satisfied around the image plane. Alternatively, it is proposed that this information can be used to determine the optimum image plane.
NASA Astrophysics Data System (ADS)
Oh, J.; Jiang, X.; Waliser, D. E.; Moncrieff, M. W.; Johnson, R. H.
2013-12-01
As one of the most prominent tropical atmospheric variability modes, the Madden-Julian Oscillation (MJO) exerts profound influences on global weather and climate, and serves as a critical predictability source for extend-range forecast. While credible representation of the MJO still represents a great challenge for current general circulation models (GCMs), previous studies on the vertical structure of the MJO have largely focused on collective impacts from multi-scale convective systems on thermodynamic properties of the MJO. Most recently, limited observational studies and idealized modeling work suggested that convective momentum transport (CMT) could also play an important role in interpreting the observed MJO features. In this study, the 3D CMT structure associated with the MJO is examined by analyzing model output from three recent high-quality reanalysis systems, including NOAA's Climate Forecast System Reanalysis (CFSR), NASA's Modern Era Retrospective-analysis for Research and Applications (MERRA), and ECMWF-the Year of Tropical Convection (YOTC) reanalysis. Consistent with previous cloud-resolving model study, a well-organized three-layer vertical structure in the CMT associated with the MJO is also discerned based on reanalyses. The result suggests that CMT tends to intensify the MJO circulation, particularly in the lower troposphere. Relative roles of meso-scale systems (MCS) and synoptic waves in contributing the total CMT profiles of the MJO will also be explored. Differences in CMT profiles in these several reanalysis models will be discussed.
3-D simulation of gases transport under condition of inert gas injection into goaf
NASA Astrophysics Data System (ADS)
Liu, Mao-Xi; Shi, Guo-Qing; Guo, Zhixiong; Wang, Yan-Ming; Ma, Li-Yang
2016-02-01
To prevent coal spontaneous combustion in mines, it is paramount to understand O2 gas distribution under condition of inert gas injection into goaf. In this study, the goaf was modeled as a 3-D porous medium based on stress distribution. The variation of O2 distribution influenced by CO2 or N2 injection was simulated based on the multi-component gases transport and the Navier-Stokes equations using Fluent. The numerical results without inert gas injection were compared with field measurements to validate the simulation model. Simulations with inert gas injection show that CO2 gas mainly accumulates at the goaf floor level; however, a notable portion of N2 gas moves upward. The evolution of the spontaneous combustion risky zone with continuous inert gas injection can be classified into three phases: slow inerting phase, rapid accelerating inerting phase, and stable inerting phase. The asphyxia zone with CO2 injection is about 1.25-2.4 times larger than that with N2 injection. The efficacy of preventing and putting out mine fires is strongly related with the inert gas injecting position. Ideal injections are located in the oxidation zone or the transitional zone between oxidation zone and heat dissipation zone.
NASA Astrophysics Data System (ADS)
Rona, Michael; Gasser, Guy; Negev, Ido; Pankratov, Irena; Elhanany, Sara; Lev, Ovadia; Gvirtzman, Haim
2014-05-01
Wastewater recharge facilities are often used as a final water treatment before the discharge to the sea or before water reclamation. These facilities are often located in active aquifers that supply drinking water. Thus, leakage from the water recharge facility and gradual expansion of the underground wastewater plume are of considerable health concern. Hydrological modeling of water recharge systems are widely used as operational and predictive tools. These models rely on distributed water head monitoring and at least one chemical or physical tracer to model solutes' transport. Refractory micropollutants have proven useful in qualitative identification of pollution leakages and for quantification of pollution to a specific site near water recharge facilities. However, their usefulness as tracers for hydrological modeling is still questionable. In this article, we describe a long term, 3-D hydraulic model of a large-scale wastewater effluents recharge system in which a combination of chloride and a refractory micropollutant, carbamazepine is used to trace the solute transport. The combination of the two tracers provides the model with the benefits of the high specificity of the carbamazepine and the extensive historic data base that is available for chloride. The model predicts westward expansion of the pollution plume, whereas a standing front is formed at the east. These trends can be confirmed by the time trace of the carbamazepine concentrations at specific locations. We show that the combination of two tracers accounts better (at least at some locations) for the evolution of the pollution plume than a model based on chloride or carbamazepine alone.
A 3D transport model study of chlorine activation during EASOE
Chipperfield, M.P.; Cariolle, D.; Simon, P. )
1994-06-22
The authors present the results of a chemical transport model which was applied to the problem of atmospheric chemistry of trace species in the stratosphere during EASOE. The model uses a comprehensive set of gas phase reactions, as well as modeling reactions occuring on nuclei in polar stratospheric clouds. This model has been used to study the development of chlorine compounds during the winter of 1991-92. Meteorological data is used as a boundary condition for the model. Significant increases in reactive chlorine are shown to occur in the lower stratosphere through mid January, when warming reduced the occurrence of polar stratospheric clouds. Even with the enhanced active chlorine presence, the lack of sunlight inhibited substantial chemical destruction of ozone.
3D electro-thermal Monte Carlo study of transport in confined silicon devices
NASA Astrophysics Data System (ADS)
Mohamed, Mohamed Y.
The simultaneous explosion of portable microelectronics devices and the rapid shrinking of microprocessor size have provided a tremendous motivation to scientists and engineers to continue the down-scaling of these devices. For several decades, innovations have allowed components such as transistors to be physically reduced in size, allowing the famous Moore's law to hold true. As these transistors approach the atomic scale, however, further reduction becomes less probable and practical. As new technologies overcome these limitations, they face new, unexpected problems, including the ability to accurately simulate and predict the behavior of these devices, and to manage the heat they generate. This work uses a 3D Monte Carlo (MC) simulator to investigate the electro-thermal behavior of quasi-one-dimensional electron gas (1DEG) multigate MOSFETs. In order to study these highly confined architectures, the inclusion of quantum correction becomes essential. To better capture the influence of carrier confinement, the electrostatically quantum-corrected full-band MC model has the added feature of being able to incorporate subband scattering. The scattering rate selection introduces quantum correction into carrier movement. In addition to the quantum effects, scaling introduces thermal management issues due to the surge in power dissipation. Solving these problems will continue to bring improvements in battery life, performance, and size constraints of future devices. We have coupled our electron transport Monte Carlo simulation to Aksamija's phonon transport so that we may accurately and efficiently study carrier transport, heat generation, and other effects at the transistor level. This coupling utilizes anharmonic phonon decay and temperature dependent scattering rates. One immediate advantage of our coupled electro-thermal Monte Carlo simulator is its ability to provide an accurate description of the spatial variation of self-heating and its effect on non
Microfabrication of 3D neural probes with combined electrical and chemical interfaces
NASA Astrophysics Data System (ADS)
John, Jessin; Li, Yuefa; Zhang, Jinsheng; Loeb, Jeffrey A.; Xu, Yong
2011-10-01
This paper reports a novel neural probe technology for the manufacture of 3D arrays of electrodes with integrated microchannels. This new technology is based on a silicon island structure and a simple folding procedure. This method simplifies the assembly or packaging process of 3D neural probes, leading to higher yield and lower cost. Prototypes with 3D arrays of electrodes have been successfully developed. Microchannels have been successfully integrated into the 3D neural probes via isotropic XeF2 gas phase etching and a parylene resealing process. The probes have been characterized by scanning electron microscopy imaging, optical imaging, impedance analysis, and atomic force microscopy characterization of the electrode surface. Preliminary animal tests have been carried out to demonstrate the recording functionality of the probes. Flow characteristics of the microchannels were also preliminarily measured.
Massively parallel computation of 3D flow and reactions in chemical vapor deposition reactors
Salinger, A.G.; Shadid, J.N.; Hutchinson, S.A.; Hennigan, G.L.; Devine, K.D.; Moffat, H.K.
1997-12-01
Computer modeling of Chemical Vapor Deposition (CVD) reactors can greatly aid in the understanding, design, and optimization of these complex systems. Modeling is particularly attractive in these systems since the costs of experimentally evaluating many design alternatives can be prohibitively expensive, time consuming, and even dangerous, when working with toxic chemicals like Arsine (AsH{sub 3}): until now, predictive modeling has not been possible for most systems since the behavior is three-dimensional and governed by complex reaction mechanisms. In addition, CVD reactors often exhibit large thermal gradients, large changes in physical properties over regions of the domain, and significant thermal diffusion for gas mixtures with widely varying molecular weights. As a result, significant simplifications in the models have been made which erode the accuracy of the models` predictions. In this paper, the authors will demonstrate how the vast computational resources of massively parallel computers can be exploited to make possible the analysis of models that include coupled fluid flow and detailed chemistry in three-dimensional domains. For the most part, models have either simplified the reaction mechanisms and concentrated on the fluid flow, or have simplified the fluid flow and concentrated on rigorous reactions. An important CVD research thrust has been in detailed modeling of fluid flow and heat transfer in the reactor vessel, treating transport and reaction of chemical species either very simply or as a totally decoupled problem. Using the analogy between heat transfer and mass transfer, and the fact that deposition is often diffusion limited, much can be learned from these calculations; however, the effects of thermal diffusion, the change in physical properties with composition, and the incorporation of surface reaction mechanisms are not included in this model, nor can transitions to three-dimensional flows be detected.
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
An iterative KP1 method for solving the transport equation in 3D domains on unstructured grids
NASA Astrophysics Data System (ADS)
Kokonkov, N. I.; Nikolaeva, O. V.
2015-10-01
A two-step iterative KP1 method for solving systems of grid equations that approximate the integro-differential transport equation in 3D domains on unstructured grids using nodal SN methods is described. Results of testing the efficiency of the proposed method in solving benchmark problems of reactor protection on tetrahedral grids are presented.
3D modelling of the transport and fate of riverine fine sediment exported to a semi-enclosed system
NASA Astrophysics Data System (ADS)
Delandmeter, Philippe; Lambrechts, Jonathan; Lewis, Stephen; Legat, Vincent; Deleersnijder, Eric; Wolanski, Eric
2015-04-01
Understanding the transport and fate of suspended sediment exported by rivers is crucial for the management of sensitive marine ecosystems. Sediment transport and fate can vary considerably depending on the geophysical characteristics of the offshore environment (i.e. open, semi-enclosed and enclosed systems and the nature of the continental shelf). In this presentation, we focus on a semi-enclosed setting in the Great Barrier Reef, NE Australia. In this system, the large tropical Burdekin River discharges to a long and narrow continental shelf containing numerous headlands and embayments. Using a new 3D sediment model we developed and SLIM 3D, a Finite Element 3D model for coastal flows, we highlight the key processes of sediment transport for such a system. We validate the model with available measured data from the region. Wind direction and speed during the high river flows are showed to largely control the dynamics and final fate of the sediments. Most (71%) of the sediment load delivered by the river is deposited and retained near the river mouth. The remaining sediment is transported further afield in riverine freshwater plumes. The suspended sediment transported longer distances in the freshwater plumes can reach sensitive marine ecosystems. These results are compared to previous studies on the Burdekin River sediment fate and differences are analysed. The model suggests that wind-driven resuspension events will redistribute sediments within an embayment but have little influence on transporting sediments from bay to bay.
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.
NASA Astrophysics Data System (ADS)
Brueck, C. L.; Meisenheimer, D.; Wildenschild, D.
2015-12-01
Understanding the mechanisms controlling colloid transport and deposition in the vadose zone is an important step in protecting our water resources. Not only may these particles themselves be undesirable contaminants, but they can also aid in the transport of smaller, molecular-scale contaminants by chemical attachment. In this research, we examined the influence that air-water interfaces (AWI) and air-water-solid contact lines (AWS) have on colloid deposition and mobilization in three-dimensional systems. We used x-ray microtomography to visualize the transport of hydrophobic colloids as they move through a partially saturated glass bead pack. Drainage and imbibition experiments were conducted using syringe pumps to control the flow of a colloid suspension through the porous media at 0.6 mL/hr. The high ionic strength fluid was adjusted to a pH of 9.5 and a concentration of 1.0 mol/L KI. During the drainage and imbibition, the flow was periodically halted and allowed to equilibrate before collecting the microtomography scans. Dopants were used to enhance the contrast between the four phases (water, air, beads, and colloids), including potassium iodide dissolved in the fluid, and an outer layer of silver coating the colloids. We hypothesized that AWIs and AWSs will scour and mobilize a significant percentage of colloids, and therefore reduce the concentration of colloids along the vertical profile of the column. The concentration of potassium iodide, and thus the ionic strength, necessary for adequate image segmentation was also explored in separate experiments so that the influence of ionic strength on colloid deposition and mobilization can be studied.
A 3D Model of Double-Helical DNA Showing Variable Chemical Details
ERIC Educational Resources Information Center
Cady, Susan G.
2005-01-01
Since the first DNA model was created approximately 50 years ago using molecular models, students and teachers have been building simplified DNA models from various practical materials. A 3D double-helical DNA model, made by placing beads on a wire and stringing beads through holes in plastic canvas, is described. Suggestions are given to enhance…
Selective synthesis of rhodium-based nanoframe catalysts by chemical etching of 3d metals.
Zhang, Zhi-Ping; Zhu, Wei; Yan, Chun-Hua; Zhang, Ya-Wen
2015-03-01
We demonstrate a general strategy for the highly selective synthesis of Rh-based multi-metallic nanoframes through preferential etching of 3d metals, including Cu and Ni. Compared with Rh-Cu nanooctahedrons/C, Rh-Cu nanooctahedral frames/C show greatly enhanced activity toward hydrazine decomposition at room temperature. PMID:25665751
Energy Science and Technology Software Center (ESTSC)
2013-06-24
Version 07 TART2012 is a coupled neutron-photon Monte Carlo transport code designed to use three-dimensional (3-D) combinatorial geometry. Neutron and/or photon sources as well as neutron induced photon production can be tracked. It is a complete system to assist you with input preparation, running Monte Carlo calculations, and analysis of output results. TART2012 is also incredibly FAST; if you have used similar codes, you will be amazed at how fast this code is compared tomore » other similar codes. Use of the entire system can save you a great deal of time and energy. TART2012 extends the general utility of the code to even more areas of application than available in previous releases by concentrating on improving the physics, particularly with regard to improved treatment of neutron fission, resonance self-shielding, molecular binding, and extending input options used by the code. Several utilities are included for creating input files and displaying TART results and data. TART2012 uses the latest ENDF/B-VI, Release 8, data. New for TART2012 is the use of continuous energy neutron cross sections, in addition to its traditional multigroup cross sections. For neutron interaction, the data are derived using ENDF-ENDL2005 and include both continuous energy cross sections and 700 group neutron data derived using a combination of ENDF/B-VI, Release 8, and ENDL data. The 700 group structure extends from 10-5 eV up to 1 GeV. Presently nuclear data are only available up to 20 MeV, so that only 616 of the groups are currently used. For photon interaction, 701 point photon data were derived using the Livermore EPDL97 file. The new 701 point structure extends from 100 eV up to 1 GeV, and is currently used over this entire energy range. TART2012 completely supersedes all older versions of TART, and it is strongly recommended that one use only the most recent version of TART2012 and its data files. Check authors homepage for related information: http
Reactor Dosimetry Applications Using RAPTOR-M3G:. a New Parallel 3-D Radiation Transport Code
NASA Astrophysics Data System (ADS)
Longoni, Gianluca; Anderson, Stanwood L.
2009-08-01
The numerical solution of the Linearized Boltzmann Equation (LBE) via the Discrete Ordinates method (SN) requires extensive computational resources for large 3-D neutron and gamma transport applications due to the concurrent discretization of the angular, spatial, and energy domains. This paper will discuss the development RAPTOR-M3G (RApid Parallel Transport Of Radiation - Multiple 3D Geometries), a new 3-D parallel radiation transport code, and its application to the calculation of ex-vessel neutron dosimetry responses in the cavity of a commercial 2-loop Pressurized Water Reactor (PWR). RAPTOR-M3G is based domain decomposition algorithms, where the spatial and angular domains are allocated and processed on multi-processor computer architectures. As compared to traditional single-processor applications, this approach reduces the computational load as well as the memory requirement per processor, yielding an efficient solution methodology for large 3-D problems. Measured neutron dosimetry responses in the reactor cavity air gap will be compared to the RAPTOR-M3G predictions. This paper is organized as follows: Section 1 discusses the RAPTOR-M3G methodology; Section 2 describes the 2-loop PWR model and the numerical results obtained. Section 3 addresses the parallel performance of the code, and Section 4 concludes this paper with final remarks and future work.
Skorski, Matthew; Esenther, Jake; Ahmed, Zeeshan; Miller, Abigail E.
2016-01-01
To expand the chemical capabilities of 3D printed structures generated from commercial thermoplastic printers, we have produced and printed polymer filaments that contain inorganic nanoparticles. TiO2 was dispersed into acrylonitrile butadiene styrene (ABS) and extruded into filaments with 1.75 mm diameters. We produced filaments with TiO2 compositions of 1%, 5%, and 10% (kg/kg) and printed structures using a commercial 3D printer. Our experiments suggest that ABS undergoes minor degradation in the presence of TiO2 during the different processing steps. The measured mechanical properties (strain and Young’s modulus) for all of the composites are similar to those of structures printed from the pure polymer. TiO2 incorporation at 1% negatively affects the stress at breaking point and the flexural stress. Structures produced from the 5 and 10% nanocomposites display a higher breaking point stress than those printed from the pure polymer. TiO2 within the printed matrix was able to quench the intrinsic fluorescence of the polymer. TiO2 was also able to photocatalyze the degradation of a rhodamine 6G in solution. These experiments display chemical reactivity in nanocomposites that are printed using commercial 3D printers, and we expect that our methodology will help to inform others who seek to incorporate catalytic nanoparticles in 3D printed structures. PMID:27375367
Nondestructive volumetric 3-D chemical mapping of nickel-sulfur compounds at the nanoscale
Harris W. M.; Chu Y.; Nelson, G.J.; Kiss, A.M.; Izzo Jr, J.R.; Liu, Y.; Liu, M.; Wang, S.; Chiu W.K.S.
2012-04-04
Nano-structures of nickel (Ni) and nickel subsulfide (Ni{sub 3}S{sub 2}) materials were studied and mapped in 3D with high-resolution x-ray nanotomography combined with full field XANES spectroscopy. This method for characterizing these phases in complex microstructures is an important new analytical imaging technique, applicable to a wide range of nanoscale and mesoscale electrochemical systems.
Solar Chemical Abundances Determined with a CO5BOLD 3D Model Atmosphere
NASA Astrophysics Data System (ADS)
Caffau, E.; Ludwig, H.-G.; Steffen, M.; Freytag, B.; Bonifacio, P.
2011-02-01
In the last decade, the photospheric solar metallicity as determined from spectroscopy experienced a remarkable downward revision. Part of this effect can be attributed to an improvement of atomic data and the inclusion of NLTE computations, but also the use of hydrodynamical model atmospheres seemed to play a role. This "decrease" with time of the metallicity of the solar photosphere increased the disagreement with the results from helioseismology. With a CO 5 BOLD 3D model of the solar atmosphere, the CIFIST team at the Paris Observatory re-determined the photospheric solar abundances of several elements, among them C, N, and O. The spectroscopic abundances are obtained by fitting the equivalent width and/or the profile of observed spectral lines with synthetic spectra computed from the 3D model atmosphere. We conclude that the effects of granular fluctuations depend on the characteristics of the individual lines, but are found to be relevant only in a few particular cases. 3D effects are not responsible for the systematic lowering of the solar abundances in recent years. The solar metallicity resulting from this analysis is Z=0.0153, Z/ X=0.0209.
NASA Astrophysics Data System (ADS)
Teruzzi, Anna; Dobricic, Srdjan; Solidoro, Cosimo; Cossarini, Gianpiero
2014-01-01
Increasing attention is dedicated to the implementation of suitable marine forecast systems for the estimate of the state of the ocean. Within the framework of the European MyOcean infrastructure, the pre-existing short-term Mediterranean Sea biogeochemistry operational forecast system has been upgraded by assimilating remotely sensed ocean color data in the coupled transport-biogeochemical model OPATM-BFM using a 3-D variational data assimilation (3D-VAR) procedure. In the present work, the 3D-VAR scheme is used to correct the four phytoplankton functional groups included in the OPATM-BFM in the period July 2007 to September 2008. The 3D-VAR scheme decomposes the error covariance matrix using a sequence of different operators that account separately for vertical covariance, horizontal covariance, and covariance among biogeochemical variables. The assimilation solution is found in a reduced dimensional space, and the innovation for the biogeochemical variables is obtained by the sequential application of the covariance operators. Results show a general improvement in the forecast skill, providing a correction of the basin-scale bias of surface chlorophyll concentration and of the local-scale spatial and temporal dynamics of typical bloom events. Further, analysis of the assimilation skill provides insights into the functioning of the model. The computational costs of the assimilation scheme adopted are low compared to other assimilation techniques, and its modular structure facilitates further developments. The 3D-VAR scheme results especially suitable for implementation within a biogeochemistry operational forecast system.
3D Space Radiation Transport in a Shielded ICRU Tissue Sphere
NASA Technical Reports Server (NTRS)
Wilson, John W.; Slaba, Tony C.; Badavi, Francis F.; Reddell, Brandon D.; Bahadori, Amir A.
2014-01-01
A computationally efficient 3DHZETRN code capable of simulating High Charge (Z) and Energy (HZE) and light ions (including neutrons) under space-like boundary conditions with enhanced neutron and light ion propagation was recently developed for a simple homogeneous shield object. Monte Carlo benchmarks were used to verify the methodology in slab and spherical geometry, and the 3D corrections were shown to provide significant improvement over the straight-ahead approximation in some cases. In the present report, the new algorithms with well-defined convergence criteria are extended to inhomogeneous media within a shielded tissue slab and a shielded tissue sphere and tested against Monte Carlo simulation to verify the solution methods. The 3D corrections are again found to more accurately describe the neutron and light ion fluence spectra as compared to the straight-ahead approximation. These computationally efficient methods provide a basis for software capable of space shield analysis and optimization.
Reconstruction of 3D structure using stochastic methods: morphology and transport properties
NASA Astrophysics Data System (ADS)
Karsanina, Marina; Gerke, Kirill; Čapek, Pavel; Vasilyev, Roman; Korost, Dmitry; Skvortsova, Elena
2013-04-01
One of the main factors defining numerous flow phenomena in rocks, soils and other porous media, including fluid and solute movements, is pore structure, e.g., pore sizes and their connectivity. Numerous numerical methods were developed to quantify single and multi-phase flow in such media on microscale. Among most popular ones are: 1) a wide range of finite difference/element/volume solutions of Navier-Stokes equations and its simplifications; 2) lattice-Boltzmann method; 3) pore-network models, among others. Each method has some advantages and shortcomings, so that different research teams usually utilize more than one, depending on the study case. Recent progress in 3D imaging of internal structure, e.g., X-ray tomography, FIB-SEM and confocal microscopy, made it possible to obtain digitized input pore parameters for such models, however, a trade-off between resolution and sample size is usually unavoidable. There are situations then only standard two-dimensional information of porous structure is known due to tomography high cost or resolution limitations. However, physical modeling on microscale requires 3D information. There are three main approaches to reconstruct (using 2D cut(s) or some other limited information/properties) porous media: 1) statistical methods (correlation functions and simulated annealing, multi-point statistics, entropy methods), 2) sequential methods (sphere or other granular packs) and 3) morphological methods. Stochastic reconstructions using correlation functions possess some important advantage - they provide a statistical description of the structure, which is known to have relationships with all physical properties. In addition, this method is more flexible for other applications to characterize porous media. Taking different 3D scans of natural and artificial porous materials (sandstones, soils, shales, ceramics) we choose some 2D cut/s as sources of input correlation functions. Based on different types of correlation functions
NASA Astrophysics Data System (ADS)
Zhan, Hualin; Garrett, David J.; Apollo, Nicholas V.; Ganesan, Kumaravelu; Lau, Desmond; Prawer, Steven; Cervenka, Jiri
2016-01-01
High surface area electrode materials are of interest for a wide range of potential applications such as super-capacitors and electrochemical cells. This paper describes a fabrication method of three-dimensional (3D) graphene conformally coated on nanoporous insulating substrate with uniform nanopore size. 3D graphene films were formed by controlled graphitization of diamond-like amorphous carbon precursor films, deposited by plasma-enhanced chemical vapour deposition (PECVD). Plasma-assisted graphitization was found to produce better quality graphene than a simple thermal graphitization process. The resulting 3D graphene/amorphous carbon/alumina structure has a very high surface area, good electrical conductivity and exhibits excellent chemically stability, providing a good material platform for electrochemical applications. Consequently very large electrochemical capacitance values, as high as 2.1 mF for a sample of 10 mm3, were achieved. The electrochemical capacitance of the material exhibits a dependence on bias voltage, a phenomenon observed by other groups when studying graphene quantum capacitance. The plasma-assisted graphitization, which dominates the graphitization process, is analyzed and discussed in detail.
Zhan, Hualin; Garrett, David J; Apollo, Nicholas V; Ganesan, Kumaravelu; Lau, Desmond; Prawer, Steven; Cervenka, Jiri
2016-01-01
High surface area electrode materials are of interest for a wide range of potential applications such as super-capacitors and electrochemical cells. This paper describes a fabrication method of three-dimensional (3D) graphene conformally coated on nanoporous insulating substrate with uniform nanopore size. 3D graphene films were formed by controlled graphitization of diamond-like amorphous carbon precursor films, deposited by plasma-enhanced chemical vapour deposition (PECVD). Plasma-assisted graphitization was found to produce better quality graphene than a simple thermal graphitization process. The resulting 3D graphene/amorphous carbon/alumina structure has a very high surface area, good electrical conductivity and exhibits excellent chemically stability, providing a good material platform for electrochemical applications. Consequently very large electrochemical capacitance values, as high as 2.1 mF for a sample of 10 mm(3), were achieved. The electrochemical capacitance of the material exhibits a dependence on bias voltage, a phenomenon observed by other groups when studying graphene quantum capacitance. The plasma-assisted graphitization, which dominates the graphitization process, is analyzed and discussed in detail. PMID:26805546
Zhan, Hualin; Garrett, David J.; Apollo, Nicholas V.; Ganesan, Kumaravelu; Lau, Desmond; Prawer, Steven; Cervenka, Jiri
2016-01-01
High surface area electrode materials are of interest for a wide range of potential applications such as super-capacitors and electrochemical cells. This paper describes a fabrication method of three-dimensional (3D) graphene conformally coated on nanoporous insulating substrate with uniform nanopore size. 3D graphene films were formed by controlled graphitization of diamond-like amorphous carbon precursor films, deposited by plasma-enhanced chemical vapour deposition (PECVD). Plasma-assisted graphitization was found to produce better quality graphene than a simple thermal graphitization process. The resulting 3D graphene/amorphous carbon/alumina structure has a very high surface area, good electrical conductivity and exhibits excellent chemically stability, providing a good material platform for electrochemical applications. Consequently very large electrochemical capacitance values, as high as 2.1 mF for a sample of 10 mm3, were achieved. The electrochemical capacitance of the material exhibits a dependence on bias voltage, a phenomenon observed by other groups when studying graphene quantum capacitance. The plasma-assisted graphitization, which dominates the graphitization process, is analyzed and discussed in detail. PMID:26805546
NASA Astrophysics Data System (ADS)
Daughney, C.; Toews, M. W.; Morgenstern, U.; Cornaton, F. J.; Jackson, B. M.
2013-12-01
Lake Rotorua is a focus of culture and tourism in New Zealand. The lake's water quality has declined since the 1970s, partly due to nutrient inputs that reach the lake via the groundwater system. Improved land use management within the catchment requires prediction of the spatial variations of groundwater transit time from land surface to the lake, and from this the prediction of current and future nutrient inflows to the lake. This study combines the two main methods currently available for determination of water age: numerical groundwater models and hydrological tracers. A steady-state 3D finite element model was constructed to simulate groundwater flow and transport of tritium and age at the catchment scale (555 km2). The model materials were defined using a 3D geologic model and included ignimbrites, rhyolites, alluvial and lake bottom sediments. The steady-state saturated groundwater flow model was calibrated using observed groundwater levels in boreholes (111 locations) and stream flow measurements from groundwater-fed streams and springs (61 locations). Hydraulic conductivities and Cauchy boundary conditions associated with the streams, springs and lake were parameterized. The transport parameters for the model were calibrated using 191 tritium samples from 105 locations (springs, streams and boreholes), with most locations having two sample dates. The transport model used steady-state flow, but simulated the transient transport and decay of tritium from rainfall recharge between 1945 and 2012. An additional 1D unsaturated sub-model was added to account for tritium decay from the ground surface to the water table. The sub-model is linked on top of the 3D model, and uses the water table depths and material properties from the 3D model. The adjustable calibration parameters for the transport model were porosity and van Genuchten parameters related to the unsaturated sub-models. Calibration of the flow model was achieved using a combination of automated least
3D multi-scale analysis of coupled heat and moisture transport and its parallel implementation
NASA Astrophysics Data System (ADS)
Kruis, Jaroslav
2016-06-01
Parallel implementation of two-scale model of coupled heat and moisture transport is described. The coupled heat and moisture transport is based on the Künzel model. Motivation for the two-scale analysis comes from the requirement to describe distribution of the relative humidity and temperature in historical masonry structures.
NASA Astrophysics Data System (ADS)
Liu, X.; Zhong, S.
2013-12-01
Classic mantle dynamic models for the Earth's geoid are mostly based on whole mantle convection and constrain that the upper mantle is significantly weaker than the lower mantle. Whole mantle convection models with such mantle viscosity structure have successfully explained the long-wavelength structure in the mantle. However, with increasing consensus on the existence of chemically distinct piles above the core mantle boundary (CMB) (also known as large low shear velocity provinces or LLSVPs), questions arise as to what extent the chemical piles influence the Earth's geoid and long-wavelength mantle convection. Some recent studies suggested that the chemical piles have a controlling effect on the Earth's degree two mantle structure, geoid, and true polar wander, although the chemical piles are estimated to be of small volume (~2% of the whole mantle) by seismic studies. We have formulated dynamically consistent 3D mantle convection models using CitcomS and studied how the chemical piles above CMB influence the long-wavelength convective structure and geoid. The models have free slip boundary conditions and temperature dependent viscosity. By comparing with purely thermal convection models, we found that the long wavelength convective structure is not sensitive to the presence of the chemical piles. By determining the geoid from the buoyance of a certain layer of the mantle, we found that for both purely thermal and thermochemical convection, the geoid is mostly contributed by the upper part of the mantle, with ~80% geoid explained by the buoyancy in the upper half of the mantle. In purely thermal convection, the contribution to the geoid from the bottom layer of the mantle always has the same sign with the total geoid (a bottom ~ 600 km thick layer gives ~3.5% of the total geoid). However, in the thermochemical convection, the bottom layer with overall negatively buoyant chemical piles gives rise to the geoid that has opposite sign with the total geoid and has a
NASA Astrophysics Data System (ADS)
Kobayashi, M.; Xu, Y.; Ida, K.; Corre, Y.; Feng, Y.; Schmitz, O.; Frerichs, H.; Tabares, F. L.; Evans, T. E.; Coenen, J. W.; Liang, Y.; Bader, A.; Itoh, K.; Yamada, H.; Ghendrih, Ph.; Ciraolo, G.; Tafalla, D.; Lopez-Fraguas, A.; Guo, H. Y.; Cui, Z. Y.; Reiter, D.; Asakura, N.; Wenzel, U.; Morita, S.; Ohno, N.; Peterson, B. J.; Masuzaki, S.
2015-10-01
This paper assesses the three-dimensional (3D) effects of the edge magnetic field structure on divertor/scrape-off layer transport, based on an inter-machine comparison of experimental data and on the recent progress of 3D edge transport simulation. The 3D effects are elucidated as a consequence of competition between transports parallel (\\parallel ) and perpendicular (\\bot ) to the magnetic field, in open field lines cut by divertor plates, or in magnetic islands. The competition has strong impacts on divertor functions, such as determination of the divertor density regime, impurity screening and detachment control. The effects of magnetic perturbation on the edge electric field and turbulent transport are also discussed. Parameterization to measure the 3D effects on the edge transport is attempted for the individual divertor functions. Based on the suggested key parameters, an operation domain of the 3D divertor configuration is discussed for future devices.
Teruzzi, Anna; Dobricic, Srdjan; Solidoro, Cosimo; Cossarini, Gianpiero
2014-01-01
[1] Increasing attention is dedicated to the implementation of suitable marine forecast systems for the estimate of the state of the ocean. Within the framework of the European MyOcean infrastructure, the pre-existing short-term Mediterranean Sea biogeochemistry operational forecast system has been upgraded by assimilating remotely sensed ocean color data in the coupled transport-biogeochemical model OPATM-BFM using a 3-D variational data assimilation (3D-VAR) procedure. In the present work, the 3D-VAR scheme is used to correct the four phytoplankton functional groups included in the OPATM-BFM in the period July 2007 to September 2008. The 3D-VAR scheme decomposes the error covariance matrix using a sequence of different operators that account separately for vertical covariance, horizontal covariance, and covariance among biogeochemical variables. The assimilation solution is found in a reduced dimensional space, and the innovation for the biogeochemical variables is obtained by the sequential application of the covariance operators. Results show a general improvement in the forecast skill, providing a correction of the basin-scale bias of surface chlorophyll concentration and of the local-scale spatial and temporal dynamics of typical bloom events. Further, analysis of the assimilation skill provides insights into the functioning of the model. The computational costs of the assimilation scheme adopted are low compared to other assimilation techniques, and its modular structure facilitates further developments. The 3D-VAR scheme results especially suitable for implementation within a biogeochemistry operational forecast system. PMID:26213670
NASA Astrophysics Data System (ADS)
Sandhage, Kenneth H.
2010-06-01
The scalable fabrication of nano-structured materials with complex morphologies and tailorable chemistries remains a significant challenge. One strategy for such synthesis consists of the generation of a solid structure with a desired morphology (a “preform”), followed by reactive conversion of the preform into a new chemistry. Several gas/solid and liquid/solid reaction processes that are capable of such chemical conversion into new micro-to-nano-structured materials, while preserving the macroscopic-to-microscopic preform morphologies, are described in this overview. Such shape-preserving chemical transformation of one material into another could be considered a modern type of materials “alchemy.”
Extracting chemical information from plane wave calculations by a 3D 'fuzzy atoms' analysis
NASA Astrophysics Data System (ADS)
Bakó, I.; Stirling, A.; Seitsonen, A. P.; Mayer, I.
2013-03-01
Bond order and valence indices have been calculated by the method of the three-dimensional 'fuzzy atoms' analysis, using the numerical molecular orbitals obtained from plane wave DFT calculations, i.e., without introducing any external atom-centered functions. Weight functions of both Hirshfeld and Becke types have been applied. The results are rather close to the similar 'fuzzy atoms' ones obtained by using atom-centered basis sets and agree well with the chemical expectations, stressing the power of the genuine chemical concepts.
Chemical Transport--Coping with Disasters.
ERIC Educational Resources Information Center
Rawls, Rebecca L.
1980-01-01
Describes operations of CHEMTREC, a chemical emergency information system supported by the Chemical Manufacturer's Association. Presents data on transportation incidents involving hazardous materials and the most frequently involved chemicals in transportation incidents. (CS)
A 3-D Model of Signaling and Transport Pathways in Epithelial Cells
Quong, A A; Westbrook, C K
2005-04-01
A 3-dimensional computer model was developed to simulate the spatial and chemical evolution of calcium ions inside an array of human epithelial kidney cells. This is a prototype model, intended to develop a methodology to incorporate much more complex interactions of metabolic and other processes within many types of cells and lead to increased ability to predict cellular responses to disease as well as to chemical and biological warfare situations. Preliminary tests of the model are described.
Ahadian, Samad; Ramón-Azcón, Javier; Estili, Mehdi; Obregón, Raquel; Shiku, Hitoshi; Matsue, Tomokazu
2014-09-15
We propose a novel application of dielectrophoresis (DEP) to make three-dimensional (3D) methacrylated gelatin (GelMA) hydrogels with gradients of micro- and nanoparticles. DEP forces were able to manipulate micro- and nanoparticles of different sizes and materials (i.e., C2C12 myoblasts, polystyrene beads, gold microparticles, and carbon nanotubes) within GelMA hydrogels in a rapid and facile way and create 3D gradients of these particles in a microchamber. Immobilization of drugs, such as fluorescein isothiocyanate-dextran (FITC-dextran) and 6-hydroxydopamine (6-OHDA), on gold microparticles allowed us to investigate the high-throughput release of these drugs from GelMA-gold microparticle gradient systems. The latter gradient constructs were incubated with C2C12 myoblasts for 24h to examine the cell viability through the release of 6-OHDA. The drug was released from the microparticles in a gradient manner, inducing a cell viability gradient. This novel approach to create 3D chemical gradients within hydrogels is scalable to any arbitrary length scale. It is useful for making anisotropic biomimetic materials and high-throughput platforms to investigate cell-microenvironment interactions in a rapid, simple, cost-effective, and reproducible manner. PMID:24727602
NASA Astrophysics Data System (ADS)
Amarsi, A. M.; Asplund, M.; Collet, R.; Leenaarts, J.
2015-11-01
We revisit the Galactic chemical evolution of oxygen, addressing the systematic errors inherent in classical determinations of the oxygen abundance that arise from the use of one-dimensional (1D) hydrostatic model atmospheres and from the assumption of local thermodynamic equilibrium (LTE). We perform detailed 3D non-LTE radiative-transfer calculations for atomic oxygen lines across a grid of 3D hydrodynamic STAGGER model atmospheres for dwarfs and subgiants. We apply our grid of predicted line strengths of the [O I] 630 nm and O I 777 nm lines using accurate stellar parameters from the literature. We infer a steep decay in [O/Fe] for [Fe/H] ≳ -1.0, a plateau [O/Fe] ≈ 0.5 down to [Fe/H] ≈ -2.5, and an increasing trend for [Fe/H] ≲ -2.5. Our 3D non-LTE calculations yield overall concordant results from the two oxygen abundance diagnostics.
Photons, Electrons and Positrons Transport in 3D by Monte Carlo Techniques
Energy Science and Technology Software Center (ESTSC)
2014-12-01
Version 04 FOTELP-2014 is a new compact general purpose version of the previous FOTELP-2K6 code designed to simulate the transport of photons, electrons and positrons through three-dimensional material and sources geometry by Monte Carlo techniques, using subroutine package PENGEOM from the PENELOPE code under Linux-based and Windows OS. This new version includes routine ELMAG for electron and positron transport simulation in electric and magnetic fields, RESUME option and routine TIMER for obtaining starting random numbermore » and for measuring the time of simulation.« less
Photons, Electrons and Positrons Transport in 3D by Monte Carlo Techniques
2014-12-01
Version 04 FOTELP-2014 is a new compact general purpose version of the previous FOTELP-2K6 code designed to simulate the transport of photons, electrons and positrons through three-dimensional material and sources geometry by Monte Carlo techniques, using subroutine package PENGEOM from the PENELOPE code under Linux-based and Windows OS. This new version includes routine ELMAG for electron and positron transport simulation in electric and magnetic fields, RESUME option and routine TIMER for obtaining starting random number and for measuring the time of simulation.
Age, double porosity, and simple reaction modifications for the MOC3D ground-water transport model
Goode, Daniel J.
1999-01-01
This report documents modifications for the MOC3D ground-water transport model to simulate (a) ground-water age transport; (b) double-porosity exchange; and (c) simple but flexible retardation, decay, and zero-order growth reactions. These modifications are incorporated in MOC3D version 3.0. MOC3D simulates the transport of a single solute using the method-ofcharacteristics numerical procedure. The age of ground water, that is the time since recharge to the saturated zone, can be simulated using the transport model with an additional source term of unit strength, corresponding to the rate of aging. The output concentrations of the model are in this case the ages at all locations in the model. Double porosity generally refers to a separate immobilewater phase within the aquifer that does not contribute to ground-water flow but can affect solute transport through diffusive exchange. The solute mass exchange rate between the flowing water in the aquifer and the immobile-water phase is the product of the concentration difference between the two phases and a linear exchange coefficient. Conceptually, double porosity can approximate the effects of dead-end pores in a granular porous media, or matrix diffusion in a fractured-rock aquifer. Options are provided for decay and zero-order growth reactions within the immobilewater phase. The simple reaction terms here extend the original model, which included decay and retardation. With these extensions, (a) the retardation factor can vary spatially within each model layer, (b) the decay rate coefficient can vary spatially within each model layer and can be different for the dissolved and sorbed phases, and (c) a zero-order growth reaction is added that can vary spatially and can be different in the dissolved and sorbed phases. The decay and growth reaction terms also can change in time to account for changing geochemical conditions during transport. The report includes a description of the theoretical basis of the model, a
NASA Astrophysics Data System (ADS)
Zurek, A. J.; Witczak, S.; Dulinski, M.; Wachniew, P.; Rozanski, K.; Kania, J.; Postawa, A.; Karczewski, J.; Moscicki, W. J.
2014-08-01
A dedicated study was launched in 2010 with the main aim to better understand the functioning of groundwater dependent terrestrial ecosystem (GDTE) located in southern Poland. The GDTE consists of a valuable forest stand (Niepolomice Forest) and associated wetland (Wielkie Bloto fen). A wide range of tools (environmental tracers, geochemistry, geophysics, 3-D flow and transport modeling) was used. The research was conducted along three major directions: (i) quantification of the dynamics of groundwater flow in various parts of the aquifer associated with GDTE, (ii) quantification of the degree of interaction between the GDTE and the aquifer, and (iii) 3-D modeling of groundwater flow in the vicinity of the studied GDTE and quantification of possible impact of enhanced exploitation of the aquifer on the status of GDTE. Environmental tracer data (tritium, stable isotopes of water) strongly suggest that upward leakage of the aquifer contributes significantly to the present water balance of the studied wetland and associated forest. Physico-chemical parameters of water (pH, conductivity, Na / Cl ratio) confirm this notion. Model runs indicate that prolonged groundwater abstraction through the newly-established network of water supply wells, conducted at maximum permitted capacity (ca. 10 000 m3 d-1), may trigger drastic changes in the ecosystem functioning, eventually leading to its degradation.
NASA Astrophysics Data System (ADS)
Ghita, Gabriel; Sjoden, Glenn; Baciak, James; Huang, Nancy
2006-05-01
The Florida Institute for Nuclear Detection and Security (FINDS) is currently working on the design and evaluation of a prototype neutron detector array that may be used for parcel screening systems and homeland security applications. In order to maximize neutron detector response over a wide spectrum of energies, moderator materials of different compositions and amounts are required, and can be optimized through 3-D discrete ordinates and Monte Carlo model simulations verified through measurement. Pu-Be sources can be used as didactic source materials to augment the design, optimization, and construction of detector arrays with proper characterization via transport analysis. To perform the assessments of the Pu-Be Source Capsule, 3-D radiation transport computations are used, including Monte Carlo (MCNP5) and deterministic (PENTRAN) methodologies. In establishing source geometry, we based our model on available source schematic data. Because both the MCNP5 and PENTRAN codes begin with source neutrons, exothermic (α,n) reactions are modeled using the SCALE5 code from ORNL to define the energy spectrum and the decay of the source. We combined our computational results with experimental data to fully validate our computational schemes, tools and models. Results from our computational models will then be used with experiment to generate a mosaic of the radiation spectrum. Finally, we discuss follow-up studies that highlight response optimization efforts in designing, building, and testing an array of detectors with varying moderators/thicknesses tagged to specific responses predicted using 3-D radiation transport models to augment special nuclear materials detection.
NASA Technical Reports Server (NTRS)
Strahan, Susan E.; Douglass, Anne R.; Einaudi, Franco (Technical Monitor)
2001-01-01
The Global Modeling Initiative (GMI) Team developed objective criteria for model evaluation in order to identify the best representation of the stratosphere. This work created a method to quantitatively and objectively discriminate between different models. In the original GMI study, 3 different meteorological data sets were used to run an offline chemistry and transport model (CTM). Observationally-based grading criteria were derived and applied to these simulations and various aspects of stratospheric transport were evaluated; grades were assigned. Here we report on the application of the GMI evaluation criteria to CTM simulations integrated with a new assimilated wind data set and a new general circulation model (GCM) wind data set. The Finite Volume Community Climate Model (FV-CCM) is a new GCM developed at Goddard which uses the NCAR CCM physics and the Lin and Rood advection scheme. The FV-Data Assimilation System (FV-DAS) is a new data assimilation system which uses the FV-CCM as its core model. One year CTM simulations of 2.5 degrees longitude by 2 degrees latitude resolution were run for each wind data set. We present the evaluation of temperature and annual transport cycles in the lower and middle stratosphere in the two new CTM simulations. We include an evaluation of high latitude transport which was not part of the original GMI criteria. Grades for the new simulations will be compared with those assigned during the original GMT evaluations and areas of improvement will be identified.
3D Numerical Simulation of Turbulent Buoyant Flow and Heat Transport in a Curved Open Channel
Technology Transfer Automated Retrieval System (TEKTRAN)
A three-dimensional buoyancy-extended version of kappa-epsilon turbulence model was developed for simulating the turbulent flow and heat transport in a curved open channel. The density- induced buoyant force was included in the model, and the influence of temperature stratification on flow field was...
Intercomparison of 3D pore-scale flow and solute transport simulation methods
Mehmani, Yashar; Schoenherr, Martin; Pasquali, Andrea; Perkins, William A.; Kim, Kyungjoo; Perego, Mauro; Parks, Michael L.; Balhoff, Matthew T.; Richmond, Marshall C.; Geier, Martin; et al
2015-09-28
Multiple numerical approaches have been developed to simulate porous media fluid flow and solute transport at the pore scale. These include 1) methods that explicitly model the three-dimensional geometry of pore spaces and 2) methods that conceptualize the pore space as a topologically consistent set of stylized pore bodies and pore throats. In previous work we validated a model of the first type, using computational fluid dynamics (CFD) codes employing a standard finite volume method (FVM), against magnetic resonance velocimetry (MRV) measurements of pore-scale velocities. Here we expand that validation to include additional models of the first type based onmore » the lattice Boltzmann method (LBM) and smoothed particle hydrodynamics (SPH), as well as a model of the second type, a pore-network model (PNM). The PNM approach used in the current study was recently improved and demonstrated to accurately simulate solute transport in a two-dimensional experiment. While the PNM approach is computationally much less demanding than direct numerical simulation methods, the effect of conceptualizing complex three-dimensional pore geometries on solute transport in the manner of PNMs has not been fully determined. We apply all four approaches (FVM-based CFD, LBM, SPH and PNM) to simulate pore-scale velocity distributions and (for capable codes) nonreactive solute transport, and intercompare the model results. Comparisons are drawn both in terms of macroscopic variables (e.g., permeability, solute breakthrough curves) and microscopic variables (e.g., local velocities and concentrations). Generally good agreement was achieved among the various approaches, but some differences were observed depending on the model context. The intercomparison work was challenging because of variable capabilities of the codes, and inspired some code enhancements to allow consistent comparison of flow and transport simulations across the full suite of methods. This paper provides support for
Intercomparison of 3D pore-scale flow and solute transport simulation methods
Mehmani, Yashar; Schoenherr, Martin; Pasquali, Andrea; Perkins, William A.; Kim, Kyungjoo; Perego, Mauro; Parks, Michael L.; Balhoff, Matthew T.; Richmond, Marshall C.; Geier, Martin; Krafczyk, Manfred; Luo, Li -Shi; Tartakovsky, Alexandre M.; Yang, Xiaofan; Scheibe, Timothy D.; Trask, Nathaniel
2015-09-28
Multiple numerical approaches have been developed to simulate porous media fluid flow and solute transport at the pore scale. These include 1) methods that explicitly model the three-dimensional geometry of pore spaces and 2) methods that conceptualize the pore space as a topologically consistent set of stylized pore bodies and pore throats. In previous work we validated a model of the first type, using computational fluid dynamics (CFD) codes employing a standard finite volume method (FVM), against magnetic resonance velocimetry (MRV) measurements of pore-scale velocities. Here we expand that validation to include additional models of the first type based on the lattice Boltzmann method (LBM) and smoothed particle hydrodynamics (SPH), as well as a model of the second type, a pore-network model (PNM). The PNM approach used in the current study was recently improved and demonstrated to accurately simulate solute transport in a two-dimensional experiment. While the PNM approach is computationally much less demanding than direct numerical simulation methods, the effect of conceptualizing complex three-dimensional pore geometries on solute transport in the manner of PNMs has not been fully determined. We apply all four approaches (FVM-based CFD, LBM, SPH and PNM) to simulate pore-scale velocity distributions and (for capable codes) nonreactive solute transport, and intercompare the model results. Comparisons are drawn both in terms of macroscopic variables (e.g., permeability, solute breakthrough curves) and microscopic variables (e.g., local velocities and concentrations). Generally good agreement was achieved among the various approaches, but some differences were observed depending on the model context. The intercomparison work was challenging because of variable capabilities of the codes, and inspired some code enhancements to allow consistent comparison of flow and transport simulations across the full suite of methods. This paper provides support for confidence
Development of a 3-D upwind PNS code for chemically reacting hypersonic flowfields
NASA Technical Reports Server (NTRS)
Tannehill, J. C.; Wadawadigi, G.
1992-01-01
Two new parabolized Navier-Stokes (PNS) codes were developed to compute the three-dimensional, viscous, chemically reacting flow of air around hypersonic vehicles such as the National Aero-Space Plane (NASP). The first code (TONIC) solves the gas dynamic and species conservation equations in a fully coupled manner using an implicit, approximately-factored, central-difference algorithm. This code was upgraded to include shock fitting and the capability of computing the flow around complex body shapes. The revised TONIC code was validated by computing the chemically-reacting (M(sub infinity) = 25.3) flow around a 10 deg half-angle cone at various angles of attack and the Ames All-Body model at 0 deg angle of attack. The results of these calculations were in good agreement with the results from the UPS code. One of the major drawbacks of the TONIC code is that the central-differencing of fluxes across interior flowfield discontinuities tends to introduce errors into the solution in the form of local flow property oscillations. The second code (UPS), originally developed for a perfect gas, has been extended to permit either perfect gas, equilibrium air, or nonequilibrium air computations. The code solves the PNS equations using a finite-volume, upwind TVD method based on Roe's approximate Riemann solver that was modified to account for real gas effects. The dissipation term associated with this algorithm is sufficiently adaptive to flow conditions that, even when attempting to capture very strong shock waves, no additional smoothing is required. For nonequilibrium calculations, the code solves the fluid dynamic and species continuity equations in a loosely-coupled manner. This code was used to calculate the hypersonic, laminar flow of chemically reacting air over cones at various angles of attack. In addition, the flow around the McDonnel Douglas generic option blended-wing-body was computed and comparisons were made between the perfect gas, equilibrium air, and the
NASA Astrophysics Data System (ADS)
Makra, László; Matyasovszky, István; Guba, Zoltán; Karatzas, Kostas; Anttila, Pia
2011-05-01
The purpose of the study is to identify long-range transport patterns that may have an important influence on PM10 levels in three European cities at different latitudes, namely Thessaloniki, Szeged and Helsinki. A further aim is to separate medium- and long-range PM10 transport for these cities. 4-day, 6-hourly three-dimensional (3D) backward trajectories arriving at these locations at 1200 GMT were computed using the HYSPLIT model over a 5-year period from 2001 to 2005. A k-means clustering algorithm using the Mahalanobis metric was applied in order to develop trajectory types. The 3D delimination of the clusters by the function "convhull" is a novel approach. Two statistical indices were used to evaluate and compare critical daily PM10 exceedances corresponding to the trajectory clusters. For Thessaloniki, the major PM10 transport can be clearly associated with air masses arriving from Central and Southern Europe. Occasional North African dust intrusions over Greece are also found. The transport of particulate matter from North-western Europe to Thessaloniki is of limited importance. For Szeged, Central Europe, Southern Europe and Mid-eastern Europe are the most important sources of PM10. The occasional appearance of North African-origin dust over Hungary is also detected. Local PM10 levels tend to be diluted when air masses arrive at the Carpathian Basin from North-western Europe, the Mid-Atlantic - Western Europe and Northern Europe. For Helsinki, high PM10 concentrations are due to air masses coming from Northern and Eastern Europe including North-western Russia. An occasional Caspian Sea desert influence on particulate levels can also be identified. However, air currents coming from the Northern Atlantics, Northern and North-western Europe tend to dilute PM10 levels. A simple approach is developed in order to separate medium- and long-range PM10 transport for each city.
A 3D Model for Ion Beam Formation and Transport Simulation
Qiang, J.; Todd, D.; Leitner, D.
2006-02-07
In this paper, we present a three-dimensional model forself-consistently modeling ion beam formation from plasma ion sources andtransporting in low energy beam transport systems. A multi-sectionoverlapped computational domain has been used to break the originaltransport system into a number of weakly coupled subsystems. Within eachsubsystem, macro-particle tracking is used to obtain the charge densitydistribution in this subdomain. The three-dimensional Poisson equation issolved within the subdomain after each particle tracking to obtain theself-consistent space-charge forces and the particle tracking is repeateduntil the solution converges. Two new Poisson solvers based on acombination of the spectral method and the finite difference multigridmethod have been developed to solve the Poisson equation in cylindricalcoordinates for the straight beam transport section and in Frenet-Serretcoordinates for the bending magnet section. This model can have importantapplication in design and optimization of the low energy beam line opticsof the proposed Rare Isotope Accelerator (RIA) front end.
Full 3D visualization tool-kit for Monte Carlo and deterministic transport codes
Frambati, S.; Frignani, M.
2012-07-01
We propose a package of tools capable of translating the geometric inputs and outputs of many Monte Carlo and deterministic radiation transport codes into open source file formats. These tools are aimed at bridging the gap between trusted, widely-used radiation analysis codes and very powerful, more recent and commonly used visualization software, thus supporting the design process and helping with shielding optimization. Three main lines of development were followed: mesh-based analysis of Monte Carlo codes, mesh-based analysis of deterministic codes and Monte Carlo surface meshing. The developed kit is considered a powerful and cost-effective tool in the computer-aided design for radiation transport code users of the nuclear world, and in particular in the fields of core design and radiation analysis. (authors)
Barlebo, H.C.; Rosbjerg, D.; Hill, M.C.
1996-01-01
An extensive amount of data including hydraulic heads, hydraulic conductivities and concentrations of several solutes from controlled injections have been collected during the MADE 1 and MADE 2 experiments at a heterogeneous site near Columbus, Mississippi. In this paper the use of three-dimensional inverse groundwater models including simultaneous estimation of flow and transport parameters is proposed to help identify the dominant characteristics at the site. Simulations show that using a hydraulic conductivity distribution obtained from 2187 borehole flowmeter tests directly in the model produces poor matches to the measured hydraulic heads and tritium concentrations. Alternatively, time averaged hydraulic head maps are used to define zones of constant hydraulic conductivity to be estimated. Preliminary simulations suggest that in the case of conservative transport many, but not all, of the major plume characteristics can be explained by large-scale heterogeneity in recharge and hydraulic conductivity.
Importance of 3D Processes Near the Ocean's Surface for Material Transport
NASA Astrophysics Data System (ADS)
Ozgokmen, T. M.
2014-12-01
There are a number of practical problems that demand an accurate knowledge of ocean currents near the surface of the ocean. It is known that oceanic coherent features transport heat and carry out vertical exchange of biogeochemical tracers. Ocean currents can affect biological primary production, air-sea gas exchanges and global tracer budgets. Ocean currents are also important for the dispersion of substances that pose a danger to society, economy and human health. Examples of such events include algal blooms, the Fukushima nuclear plant incident in the Pacific Ocean in 2011, and repeated large oil spills in the Gulf of Mexico, namely the IXTOC in 1978 and the Deepwater Horizon event in 2010. Such incidents demand accurate answers to questions such as ``where will the pollutant go?", ``how fast will it get there?" and ``how much pollutant will arrive there?", and in some instances ``where did the pollutant come from?". The answers to these questions are critical to the allocation of limited response resources, and in determining the overall impact of the events. We will summarize the efforts by the Consortium for Advanced Research on Transport of Hydrocarbon in the Environment (CARTHE). One of the primary objectives of CARTHE is to improve predictive modeling capability for flows near the air-sea interface. In particular, two large experiments, Grand Lagrangian Deployment (GLAD) and Surf-zone and Coastal Oil Pathways Experiment (SCOPE), coordinated with real-time modeling were instructive on processes influencing near-surface material transport. Findings on submesoscale flows as well as model deficiencies to capture processes relevant to transport will be discussed. Insight into future modeling and observational plans will be provided.
Quantum transport theory of 3D time-reversal invariant topological insulators
NASA Astrophysics Data System (ADS)
Dellabetta, Brian Jon
We consider the potential technological role of a recently predicted and discovered phase of quantum matter - topological insulators (TIs), which are characterized by an insulating bulk and topologically protected, gapless, spin-momentum locked surface modes. Precise engineering of these gapless modes may yield new potential materials for novel electronic devices, but many materials issues and open questions in application remain in the nascent field. The quasiparticle dynamics of TI systems can be elegantly written in terms of a low-energy effective momentum-space Hamiltonian, but analytic methods quickly become intractable in multifarious systems and disordered heterostructures which in general lack translational invariance, as momentum is no longer a good quantum number. Computational methods possess a clear advantage in this regime, for understanding systems in which geometry, contact layout, and disorder play a dominant role. We employ computationally intensive methods to calculate observable, non-equilibrium transport dynamics of real-space topological systems, to propose and identify experimental signatures of topological behavior, and to connect interesting experimental observations to the underlying topological properties in normal, disordered, and superconducting systems. The customizability of these computational methods allows us to determine the salient underlying physics involved in a number of different scenarios, including surface transport corrugated TI channels, the Aharonov-Bohm effect in TI nanowires, supercurrent in TI Josephson junctions, and the superconducting proximity effect and resulting transport in TI-superconductor heterostructures. In doing so, we expand the understanding of quantum and mesoscopic transport in heterostructured TI systems as a first step in exploring their long-term place in novel device applications.
Applications of the 3-D Deterministic Transport Code Attlla for Core Safety Analysis
D. S. Lucas
2004-10-01
An LDRD (Laboratory Directed Research and Development) project is ongoing at the Idaho National Engineering and Environmental Laboratory (INEEL) for applying the three-dimensional multi-group deterministic neutron transport code (Attila®) to criticality, flux and depletion calculations of the Advanced Test Reactor (ATR). This paper discusses the model development, capabilities of Attila, generation of the cross-section libraries, and comparisons to an ATR MCNP model and future.
Applications of the 3-D Deterministic Transport Attila{reg_sign} for Core Safety Analysis
Lucas, D.S.; Gougar, D.; Roth, P.A.; Wareing, T.; Failla, G.; McGhee, J.; Barnett, A.
2004-10-06
An LDRD (Laboratory Directed Research and Development) project is ongoing at the Idaho National Engineering and Environmental Laboratory (INEEL) for applying the three-dimensional multi-group deterministic neutron transport code (Attila{reg_sign}) to criticality, flux and depletion calculations of the Advanced Test Reactor (ATR). This paper discusses the model development, capabilities of Attila, generation of the cross-section libraries, and comparisons to an ATR MCNP model and future.
NASA Astrophysics Data System (ADS)
Jasiobedzki, Piotr; Ng, Ho-Kong; Bondy, Michel; McDiarmid, C. H.
2009-05-01
CBRN Crime Scene Modeler (C2SM) is a prototype mobile CBRN mapping system for First Responders in events where Chemical, Biological, Radiological and Nuclear agents where used. The prototype operates on board a small robotic platform, increases situational awareness of the robot operator by providing geo-located images and data, and current robot location. The sensor suite includes stereo and high resolution cameras, a long wave infra red (thermal) camera and gamma and chemical detectors. The system collects and sends geo-located data to a remote command post in near real-time and automatically creates 3D photorealistic model augmented with CBRN measurements. Two prototypes have been successfully tested in field trials and a fully ruggedised commercial version is expected in 2010.
NASA Astrophysics Data System (ADS)
Janssen, G.; Del Val Alonso, L.; Groenendijk, P.; Griffioen, J.
2012-12-01
We developed an on-line coupling between the 1D/quasi-2D nutrient transport model ANIMO and the 3D groundwater transport model code MT3DMS. ANIMO is a detailed, process-oriented model code for the simulation of nitrate leaching to groundwater, N- and P-loads on surface waters and emissions of greenhouse gasses. It is the leading nutrient fate and transport code in the Netherlands where it is used primarily for the evaluation of fertilization related legislation. In addition, the code is applied frequently in international research projects. MT3DMS is probably the most commonly used groundwater solute transport package worldwide. The on-line model coupling ANIMO-MT3DMS combines the state-of-the-art descriptions of the biogeochemical cycles in ANIMO with the advantages of using a 3D approach for the transport through the saturated domain. These advantages include accounting for regional lateral transport, considering groundwater-surface water interactions more explicitly, and the possibility of using MODFLOW to obtain the flow fields. An additional merit of the on-line coupling concept is that it preserves feedbacks between the saturated and unsaturated zone. We tested ANIMO-MT3DMS by simulating nutrient transport for the period 1970-2007 in a Dutch agricultural polder catchment covering an area of 118 km2. The transient groundwater flow field had a temporal resolution of one day and was calculated with MODFLOW-MetaSWAP. The horizontal resolution of the model grid was 100x100m and consisted of 25 layers of varying thickness. To keep computation times manageable, we prepared MT3DMS for parallel computing, which in itself is a relevant development for a large community of groundwater transport modelers. For the parameterization of the soil, we applied a standard classification approach, representing the area by 60 units with unique combinations of soil type, land use and geohydrological setting. For the geochemical parameterization of the deeper subsurface, however, we
3D chemical imaging in the laboratory by hyperspectral X-ray computed tomography
Egan, C. K.; Jacques, S. D. M.; Wilson, M. D.; Veale, M. C.; Seller, P.; Beale, A. M.; Pattrick, R. A. D.; Withers, P. J.; Cernik, R. J.
2015-01-01
We report the development of laboratory based hyperspectral X-ray computed tomography which allows the internal elemental chemistry of an object to be reconstructed and visualised in three dimensions. The method employs a spectroscopic X-ray imaging detector with sufficient energy resolution to distinguish individual elemental absorption edges. Elemental distributions can then be made by K-edge subtraction, or alternatively by voxel-wise spectral fitting to give relative atomic concentrations. We demonstrate its application to two material systems: studying the distribution of catalyst material on porous substrates for industrial scale chemical processing; and mapping of minerals and inclusion phases inside a mineralised ore sample. The method makes use of a standard laboratory X-ray source with measurement times similar to that required for conventional computed tomography. PMID:26514938
3D chemical imaging in the laboratory by hyperspectral X-ray computed tomography.
Egan, C K; Jacques, S D M; Wilson, M D; Veale, M C; Seller, P; Beale, A M; Pattrick, R A D; Withers, P J; Cernik, R J
2015-01-01
We report the development of laboratory based hyperspectral X-ray computed tomography which allows the internal elemental chemistry of an object to be reconstructed and visualised in three dimensions. The method employs a spectroscopic X-ray imaging detector with sufficient energy resolution to distinguish individual elemental absorption edges. Elemental distributions can then be made by K-edge subtraction, or alternatively by voxel-wise spectral fitting to give relative atomic concentrations. We demonstrate its application to two material systems: studying the distribution of catalyst material on porous substrates for industrial scale chemical processing; and mapping of minerals and inclusion phases inside a mineralised ore sample. The method makes use of a standard laboratory X-ray source with measurement times similar to that required for conventional computed tomography. PMID:26514938
Benchmark Study of 3D Pore-scale Flow and Solute Transport Simulation Methods
NASA Astrophysics Data System (ADS)
Scheibe, T. D.; Yang, X.; Mehmani, Y.; Perkins, W. A.; Pasquali, A.; Schoenherr, M.; Kim, K.; Perego, M.; Parks, M. L.; Trask, N.; Balhoff, M.; Richmond, M. C.; Geier, M.; Krafczyk, M.; Luo, L. S.; Tartakovsky, A. M.
2015-12-01
Multiple numerical approaches have been developed to simulate porous media fluid flow and solute transport at the pore scale. These include 1) methods that explicitly model the three-dimensional geometry of pore spaces and 2) methods that conceptualize the pore space as a topologically consistent set of stylized pore bodies and pore throats. In previous work we validated a model of the first type, using computational fluid dynamics (CFD) codes employing standard finite volume method (FVM), against magnetic resonance velocimetry (MRV) measurements of pore-scale velocities. Here we expand that benchmark study to include additional models of the first type based on the immersed-boundary method (IMB), lattice Boltzmann method (LBM), and smoothed particle hydrodynamics (SPH), as well as a model of the second type, a pore-network model (PNM). While the PNM approach is computationally much less demanding than direct numerical simulation methods, the effect of conceptualizing complex three-dimensional pore geometries in the manner of PNMs has not been fully determined. We apply all five approaches (FVM-based CFD, IMB, LBM, SPH and PNM) to simulate pore-scale velocity distributions and nonreactive solute transport, and intercompare the model results. Comparisons are drawn both in terms of macroscopic variables (e.g., permeability, solute breakthrough curves) and microscopic variables (e.g., local velocities and concentrations). Generally good agreement was achieved among the various approaches, but some differences were observed depending on the model context. The benchmark study was challenging because of variable capabilities of the codes, and inspired some code enhancements to allow consistent comparison of flow and transport simulations across the full suite of methods. This study provides support for confidence in a variety of pore-scale modeling methods, and motivates further development and application of pore-scale simulation methods.
Investigating the Use of 3-D Deterministic Transport for Core Safety Analysis
H. D. Gougar; D. Scott
2004-04-01
An LDRD (Laboratory Directed Research and Development) project is underway at the Idaho National Laboratory (INL) to demonstrate the feasibility of using a three-dimensional multi-group deterministic neutron transport code (Attila®) to perform global (core-wide) criticality, flux and depletion calculations for safety analysis of the Advanced Test Reactor (ATR). This paper discusses the ATR, model development, capabilities of Attila, generation of the cross-section libraries, comparisons to experimental results for Advanced Fuel Cycle (AFC) concepts, and future work planned with Attila.
McGhee, J.M.; Roberts, R.M.; Morel, J.E.
1997-06-01
A spherical harmonics research code (DANTE) has been developed which is compatible with parallel computer architectures. DANTE provides 3-D, multi-material, deterministic, transport capabilities using an arbitrary finite element mesh. The linearized Boltzmann transport equation is solved in a second order self-adjoint form utilizing a Galerkin finite element spatial differencing scheme. The core solver utilizes a preconditioned conjugate gradient algorithm. Other distinguishing features of the code include options for discrete-ordinates and simplified spherical harmonics angular differencing, an exact Marshak boundary treatment for arbitrarily oriented boundary faces, in-line matrix construction techniques to minimize memory consumption, and an effective diffusion based preconditioner for scattering dominated problems. Algorithm efficiency is demonstrated for a massively parallel SIMD architecture (CM-5), and compatibility with MPP multiprocessor platforms or workstation clusters is anticipated.
Finite-Orbit-Width version of the CQL3D for description of RF-enhanced neoclassical transport
NASA Astrophysics Data System (ADS)
Petrov, Yu. V.; Harvey, R. W.
2015-12-01
The CQL3D bounce-averaged Fokker-Planck (FP) code [l] has been upgraded to include Finite-Orbit-Width (FOW) effects. The calculations can be done either with a fast Hybrid-FOW option or with a slower but neoclassically complete full-FOW option. The neoclassical radial transport appears naturally in the full-FOW version by averaging the local collision coefficients along guiding center orbits, with a proper transformation matrix from local (R, Z) coordinates to the midplane computational coordinates, where the FP equation is solved. In a similar way, the local quasilinear rf diffusion terms give rise to additional radial transport of orbits. The results of validation tests for the full-FOW version are presented.
Development of a 3D to 1D Particle Transport Model to Predict Deposition in the Lungs
NASA Astrophysics Data System (ADS)
Oakes, Jessica M.; Grandmont, Celine; Shadden, Shawn C.; Vignon-Clementel, Irene E.
2014-11-01
Aerosolized particles are commonly used for therapeutic drug delivery as they can be delivered to the body systemically or be used to treat lung diseases. Recent advances in computational resources have allowed for sophisticated pulmonary simulations, however it is currently impossible to solve for airflow and particle transport for all length and time scales of the lung. Instead, multi-scale methods must be used. In our recent work, where computational methods were employed to solve for airflow and particle transport in the rat airways (Oakes et al. (2014), Annals of Biomedical Engineering 42, 899), the number of particles to exit downstream of the 3D domain was determined. In this current work, the time-dependent Lagrangian description of particles was used to numerically solve a 1D convection-diffusion model (trumpet model, Taulbee and Yu (1975), Journal of Applied Physiology, 38, 77) parameterized specifically for the lung. The expansion of the airway dimensions was determined based on data collected from our aerosol exposure experiments (Oakes et al. (2014), Journal of Applied Physiology, 116, 1561). This 3D-1D framework enables us to predict the fate of particles in the whole lung. This work was supported by the Whitaker Foundation at the IIE, a INRIA Associated Team Postdoc Grant, and a UC Presidential Fellowship.
Chemical synthesis, 3D structure, and ASIC binding site of the toxin mambalgin-2.
Schroeder, Christina I; Rash, Lachlan D; Vila-Farrés, Xavier; Rosengren, K Johan; Mobli, Mehdi; King, Glenn F; Alewood, Paul F; Craik, David J; Durek, Thomas
2014-01-20
Mambalgins are a novel class of snake venom components that exert potent analgesic effects mediated through the inhibition of acid-sensing ion channels (ASICs). The 57-residue polypeptide mambalgin-2 (Ma-2) was synthesized by using a combination of solid-phase peptide synthesis and native chemical ligation. The structure of the synthetic toxin, determined using homonuclear NMR, revealed an unusual three-finger toxin fold reminiscent of functionally unrelated snake toxins. Electrophysiological analysis of Ma-2 on wild-type and mutant ASIC1a receptors allowed us to identify α-helix 5, which borders on the functionally critical acidic pocket of the channel, as a major part of the Ma-2 binding site. This region is also crucial for the interaction of ASIC1a with the spider toxin PcTx1, thus suggesting that the binding sites for these toxins substantially overlap. This work lays the foundation for structure-activity relationship (SAR) studies and further development of this promising analgesic peptide. PMID:24323786
Three-fluid, 3D MHD solar wind modeling with turbulence transport and eddy viscosity
NASA Astrophysics Data System (ADS)
Usmanov, A. V.; Goldstein, M. L.; Matthaeus, W. H.
2014-12-01
We present results from a three-fluid, fully three-dimensional MHD solar wind model that includes turbulence transport, eddy viscosity, turbulent resistivity, and turbulent heating. The solar wind plasma is described as a co-moving system of three species: the solar wind protons, electrons, and interstellar pickup protons. Separate energy equations are employed for each species. We obtain numerical solutions of Reynolds-averaged solar wind equations coupled with turbulence transport equations in the region from 0.3 to 100 AU. The integrated system of equations includes the effects of electron heat conduction, Coulomb collisions, photoionization of interstellar hydrogen atoms and their charge exchange with the solar wind protons, turbulence energy generation by pickup protons, and turbulent heating of solar wind protons and electrons. Using either a dipole approximation for the solar magnetic field or synoptic solar magnetograms from the Wilcox Solar Observatory for assigning boundary conditions at the coronal base, we apply the model to study the global structure of the solar wind and its three-dimensional properties, including turbulence parameters, throughout the heliosphere. The model results are compared with observations on WIND, Ulysses and Voyager 2 spacecraft. This work is partially supported by LWS and Heliophysics Grand Challenges programs.
Modelling of transport phenomena in 3D GMAW of thick metals with V groove
NASA Astrophysics Data System (ADS)
Hu, J.; Tsai, H. L.
2008-03-01
This paper analyses the dynamic process of groove filling and the resulting weld pool fluid flow in gas metal arc welding of thick metals with V groove. Filler droplets carrying mass, momentum, thermal energy and sulfur species are periodically impinged onto the workpiece. The complex transport phenomena in the weld pool, caused by the combined effect of droplet impingement, gravity, electromagnetic force, surface tension and plasma arc pressure, were investigated to determine the transient weld pool shape and distributions of velocity, temperature and sulfur species in the weld pool. It was found that the groove provides a channel which can smooth the flow in the weld pool, leading to poor mixing between the filler metal and the base metal.
3D particle simulation of beams using the WARP code: Transport around bends
Friedman, A.; Grote, D.P.; Callahan, D.A.; Langdon, A.B. ); Haber, I. )
1990-11-30
WARP is a discrete-particle simulation program which was developed for studies of space charge dominated ion beams. It combines features of an accelerator code and a particle-in-cell plasma simulation. The code architecture, and techniques employed to enhance efficiency, are briefly described. Current applications are reviewed. In this paper we emphasize the physics of transport of three-dimensional beams around bends. We present a simple bent-beam PIC algorithm. Using this model, we have followed a long, thin beam around a bend in a simple racetrack system (assuming straight-pipe self-fields). Results on beam dynamics are presented; no transverse emittance growth (at mid-pulse) is observed. 11 refs., 5 figs.
TART97 a coupled neutron-photon 3-D, combinatorial geometry Monte Carlo transport code
Cullen, D.E.
1997-11-22
TART97 is a coupled neutron-photon, 3 Dimensional, combinatorial geometry, time dependent Monte Carlo transport code. This code can on any modern computer. It is a complete system to assist you with input preparation, running Monte Carlo calculations, and analysis of output results. TART97 is also incredibly FAST; if you have used similar codes, you will be amazed at how fast this code is compared to other similar codes. Use of the entire system can save you a great deal of time and energy. TART97 is distributed on CD. This CD contains on- line documentation for all codes included in the system, the codes configured to run on a variety of computers, and many example problems that you can use to familiarize yourself with the system. TART97 completely supersedes all older versions of TART, and it is strongly recommended that users only use the most recent version of TART97 and its data riles.
NASA Astrophysics Data System (ADS)
Lamorski, Krzysztof; Sławiński, Cezary; Barna, Gyöngyi
2014-05-01
There are some important macroscopic properties of the soil porous media such as: saturated permeability and water retention characteristics. These soil characteristics are very important as they determine soil transport processes and are commonly used as a parameters of general models of soil transport processes used extensively for scientific developments and engineering practise. These characteristics are usually measured or estimated using some statistical or phenomenological modelling, i.e. pedotransfer functions. On the physical basis, saturated soil permeability arises from physical transport processes occurring at the pore level. Current progress in modelling techniques, computational methods and X-ray micro-tomographic technology gives opportunity to use direct methods of physical modelling for pore level transport processes. Physically valid description of transport processes at micro-scale based on Navier-Stokes type modelling approach gives chance to recover macroscopic porous medium characteristics from micro-flow modelling. Water microflow transport processes occurring at the pore level are dependent on the microstructure of porous body and interactions between the fluid and the medium. In case of soils, i.e. the medium there exist relatively big pores in which water can move easily but also finer pores are present in which water transport processes are dominated by strong interactions between the medium and the fluid - full physical description of these phenomena is a challenge. Ten samples of different soils were scanned using X-ray computational microtomograph. The diameter of samples was 5 mm. The voxel resolution of CT scan was 2.5 µm. Resulting 3D soil samples images were used for reconstruction of the pore space for further modelling. 3D image threshholding was made to determine the soil grain surface. This surface was triangulated and used for computational mesh construction for the pore space. Numerical modelling of water flow through the
NASA Astrophysics Data System (ADS)
Simmons, Gary G.; Howett, Carly J. A.; Young, Leslie A.; Spencer, John R.
2015-11-01
In the last few decades, thermal data from the Galileo and Cassini spacecraft have detected various anomalies on Jovian and Saturnian satellites, including the thermally anomalous “PacMan” regions on Mimas and Tethys and the Pwyll anomaly on Europa (Howett et al. 2011, Howett et al. 2012, Spencer et al. 1999). Yet, the peculiarities of some of these anomalies, like the weak detection of the “PacMan” anomalies on Rhea and Dione and the low thermal inertia values of the widespread anomalies on equatorial Europa, are subjects for on-going research (Howett et al. 2014, Rathbun et al. 2010). Further, analysis and review of all the data both Galileo and Cassini took of these worlds will provide information of the thermal inertia and albedos of their surfaces, perhaps highlighting potential targets of interest for future Jovian and Saturnian system missions. Many previous works have used a thermophysical model for airless planets developed by Spencer (1990). However, the Three Dimensional Volatile-Transport (VT3D) model proposed by Young (2012) is able to predict surface temperatures in significantly faster computation time, incorporating seasonal and diurnal insolation variations. This work is the first step in an ongoing investigation, which will use VT3D’s capabilities to reanalyze Galileo and Cassini data. VT3D, which has already been used to analyze volatile transport on Pluto, is validated by comparing its results to that of the Spencer thermal model. We will also present our initial results using VT3D to reanalyze the thermophysical properties of the PacMan anomaly previous discovered on Mimas by Howett et al. (2011), using temperature constraints of diurnal data from Cassini/CIRS. VT3D is expected to be an efficient tool in identifying new thermal anomalies in future Saturnian and Jovian missions.Bibliography:C.J.A. Howett et al. (2011), Icarus 216, 221.C.J.A. Howett et al. (2012), Icarus 221, 1084.C.J.A. Howett et al. (2014), Icarus 241, 239.J
A Coupled Neutron-Photon 3-D Combinatorial Geometry Monte Carlo Transport Code
Energy Science and Technology Software Center (ESTSC)
1998-06-12
TART97 is a coupled neutron-photon, 3 dimensional, combinatorial geometry, time dependent Monte Carlo transport code. This code can run on any modern computer. It is a complete system to assist you with input preparation, running Monte Carlo calculations, and analysis of output results. TART97 is also incredibly fast: if you have used similar codes, you will be amazed at how fast this code is compared to other similar codes. Use of the entire system canmore » save you a great deal of time and energy. TART 97 is distributed on CD. This CD contains on-line documentation for all codes included in the system, the codes configured to run on a variety of computers, and many example problems that you can use to familiarize yourself with the system. TART97 completely supersedes all older versions of TART, and it is strongly recommended that users only use the most recent version of TART97 and ist data files.« less
Pastura, F C H; Guimarães, C P; Zamberlan, M C P; Cid, G L; Santos, V S; Streit, P; Paranhos, A G; Cobbe, R T; Cobbe, K T; Batista, D S
2012-01-01
The goal of this paper is to present 1D and 3D anthropometric data applied to two distinct design situations: one related to the interior layout of a public transport vehicle and another one related to oil and gas laboratories work environment design. On this study, the 1D anthropometric data were extracted from the Brazilian anthropometric database developed by INT and the 3D anthropometric data were obtained using a Cyberware 3D whole body scanner. A second purpose of this paper is to present the 3D human scanning data as a tool that can help designers on decision making. PMID:22317431
3-D Deep Penetration Neutron Imaging of Thick Absorgin and Diffusive Objects Using Transport Theory
Ragusa, Jean; Bangerth, Wolfgang
2011-08-01
here explores the inverse problem of optical tomography applied to heterogeneous domains. The neutral particle transport equation was used as the forward model for how neutral particles stream through and interact within these heterogeneous domains. A constrained optimization technique that uses Newtons method served as the basis of the inverse problem. Optical tomography aims at reconstructing the material properties using (a) illuminating sources and (b) detector readings. However, accurate simulations for radiation transport require that the particle (gamma and/or neutron) energy be appropriate discretize in the multigroup approximation. This, in turns, yields optical tomography problems where the number of unknowns grows (1) about quadratically with respect to the number of energy groups, G, (notably to reconstruct the scattering matrix) and (2) linearly with respect to the number of unknown material regions. As pointed out, a promising approach could rely on algorithms to appropriately select a material type per material zone rather than G2 values. This approach, though promising, still requires further investigation: (a) when switching from cross-section values unknowns to material type indices (discrete integer unknowns), integer programming techniques are needed since derivative information is no longer available; and (b) the issue of selecting the initial material zoning remains. The work reported here proposes an approach to solve the latter item, whereby a material zoning is proposed using one-group or few-groups transport approximations. The capabilities and limitations of the presented method were explored; they are briefly summarized next and later described in fuller details in the Appendices. The major factors that influenced the ability of the optimization method to reconstruct the cross sections of these domains included the locations of the sources used to illuminate the domains, the number of separate experiments used in the reconstruction, the
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
Lee, Gang-Young; Han, A-Reum; Kim, Taewan; Lee, Hae Rang; Oh, Joon Hak; Park, Taiho
2016-05-18
To achieve extremely high planarity and processability simultaneously, we have newly designed and synthesized copolymers composed of donor units of 2,2'-(2,5-dialkoxy-1,4-phenylene)dithieno[3,2-b]thiophene (TT-P-TT) and acceptor units of diketopyrrolopyrrole (DPP). These copolymers consist of a highly planar backbone due to intramolecular interactions. We have systematically investigated the effects of intermolecular interactions by controlling the side chain bulkiness on the polymer thin-film morphologies, packing structures, and charge transport. The thin-film microstructures of the copolymers are found to be critically dependent upon subtle changes in the intermolecular interactions, and charge transport dynamics of the copolymer based field-effect transistors (FETs) has been investigated by in-depth structure-property relationship study. Although the size of the fibrillar structures increases as the bulkiness of the side chains in the copolymer increases, the copolymer with the smallest side chain shows remarkably high charge carrier mobility. Our findings reveal the requirement for forming efficient 3-D charge transport pathway and highlight the importance of the molecular packing and interdomain connectivity, rather than the crystalline domain size. The results obtained herein demonstrate the importance of tailoring the side chain bulkiness and provide new insights into the molecular design for high-performance polymer semiconductors. PMID:27117671
NASA Astrophysics Data System (ADS)
Vitousek, S.; Fletcher, C. H.; Storlazzi, C. D.
2006-12-01
Nearshore currents are driven by a number of components including tides, waves winds and even internal tides. To adequately simulate transport of sand and other constituents, the realistic behavior of the dominant current-generating phenomena should be resolved. This often requires sufficient observations and calibration/validation efforts to achieve realistic modeling results. The work explores the capabilities of modeling the currents along West Maui. The West Maui coast has a propagating tide where the observed peak tidal currents, which are directed parallel to the coast, occur very closely to the peak tidal water levels. In 2003, the USGS collected an extensive set of current observations along West Maui, Hawaii, with the goal of better understanding transport mechanisms of sediment, larvae, pollutants and other particles in coral reef settings. The observations included vessel mounted ADCP surveys and an array seafloor instruments at the 10m isobath along the coast. A simple 2DH model of West Maui using Delft3D shows good comparison of the modeled and observed currents. Nearshore currents driven by waves and winds are also considered. During the data collection period a significant erosion event occurred within the study domain at Kaanapali Beach. This event undermined several trees on the shoreline and threatened resort infrastructure. In modeling the nearshore currents of this region we hope to determine the potential for sand transport and shoreline change to hindcast this event.
Carafa, R; Marinov, D; Dueri, S; Wollgast, J; Ligthart, J; Canuti, E; Viaroli, P; Zaldívar, J M
2006-10-01
Sacca di Goro is a shallow coastal microtidal lagoon with a surface area of 26 km2, and an average depth of about 1.5m. Fresh water pollutant loads from Po River branches and several drainage canals lead to anthropogenic eutrophication, frequent summer anoxia crises and chemical contamination. Such events not only affect the lagoon ecosystem but also cause serious economic losses, the lagoon being the second largest producer of clams in Italy. The present work aims at using a fate model coupled with COHERENS 3D hydrodynamic model to simulate and to explain the spatial distribution and temporal variations of s-triazines herbicides in the Sacca di Goro lagoon. The simulation results of spatial and temporal dynamic behaviour of atrazine, simazine and terbuthylazine have been compared with experimental data obtained during an annual monitoring programme. PMID:16643962
NASA Astrophysics Data System (ADS)
Bergmann, Ryan
Graphics processing units, or GPUs, have gradually increased in computational power from the small, job-specific boards of the early 1990s to the programmable powerhouses of today. Compared to more common central processing units, or CPUs, GPUs have a higher aggregate memory bandwidth, much higher floating-point operations per second (FLOPS), and lower energy consumption per FLOP. Because one of the main obstacles in exascale computing is power consumption, many new supercomputing platforms are gaining much of their computational capacity by incorporating GPUs into their compute nodes. Since CPU-optimized parallel algorithms are not directly portable to GPU architectures (or at least not without losing substantial performance), transport codes need to be rewritten to execute efficiently on GPUs. Unless this is done, reactor simulations cannot take full advantage of these new supercomputers. WARP, which can stand for ``Weaving All the Random Particles,'' is a three-dimensional (3D) continuous energy Monte Carlo neutron transport code developed in this work as to efficiently implement a continuous energy Monte Carlo neutron transport algorithm on a GPU. WARP accelerates Monte Carlo simulations while preserving the benefits of using the Monte Carlo Method, namely, very few physical and geometrical simplifications. WARP is able to calculate multiplication factors, flux tallies, and fission source distributions for time-independent problems, and can run in both criticality or fixed source modes. WARP can transport neutrons in unrestricted arrangements of parallelepipeds, hexagonal prisms, cylinders, and spheres. WARP uses an event-based algorithm, but with some important differences. Moving data is expensive, so WARP uses a remapping vector of pointer/index pairs to direct GPU threads to the data they need to access. The remapping vector is sorted by reaction type after every transport iteration using a high-efficiency parallel radix sort, which serves to keep the
Vannuccini, Elisa; Paccagnini, Eugenio; Cantele, Francesca; Gentile, Mariangela; Dini, Daniele; Fino, Federica; Diener, Dennis; Mencarelli, Caterina; Lupetti, Pietro
2016-05-15
Intraflagellar transport (IFT) is responsible for the bidirectional trafficking of molecular components required for the elongation and maintenance of eukaryotic cilia and flagella. Cargo is transported by IFT 'trains', linear rows of multiprotein particles moved by molecular motors along the axonemal doublets. We have previously described two structurally distinct categories of 'long' and 'short' trains. Here, we analyse the relative number of these trains throughout flagellar regeneration and show that long trains are most abundant at the beginning of flagellar growth whereas short trains gradually increase in number as flagella elongate. These observations are incompatible with the previous hypothesis that short trains are derived solely from the reorganization of long trains at the flagellar tip. We demonstrate with electron tomography the existence of two distinct ultrastructural organizations for the short trains, we name these 'narrow' and 'wide', and provide the first 3D model of the narrow short trains. These trains are characterized by tri-lobed units, which repeat longitudinally every 16 nm and contact protofilament 7 of the B-tubule. Functional implications of the new structural evidence are discussed. PMID:27044756
NASA Astrophysics Data System (ADS)
Doran, Simon; Gorjiara, Tina; Kacperek, Andrzej; Adamovics, John; Kuncic, Zdenka; Baldock, Clive
2015-01-01
Dosimetry of proton beams using 3D imaging of chemical dosimeters is complicated by a variation with proton linear energy transfer (LET) of the dose-response (the so-called ‘quenching effect’). Simple theoretical arguments lead to the conclusion that the total absorbed dose from multiple irradiations with different LETs cannot be uniquely determined from post-irradiation imaging measurements on the dosimeter. Thus, a direct inversion of the imaging data is not possible and the proposition is made to use a forward model based on appropriate output from a planning system to predict the 3D response of the dosimeter. In addition to the quenching effect, it is well known that chemical dosimeters have a non-linear response at high doses. To the best of our knowledge it has not yet been determined how this phenomenon is affected by LET. The implications for dosimetry of a number of potential scenarios are examined. Dosimeter response as a function of depth (and hence LET) was measured for four samples of the radiochromic plastic PRESAGE®, using an optical computed tomography readout and entrance doses of 2.0 Gy, 4.0 Gy, 7.8 Gy and 14.7 Gy, respectively. The dosimeter response was separated into two components, a single-exponential low-LET response and a LET-dependent quenching. For the particular formulation of PRESAGE® used, deviations from linearity of the dosimeter response became significant for doses above approximately 16 Gy. In a second experiment, three samples were each irradiated with two separate beams of 4 Gy in various different configurations. On the basis of the previous characterizations, two different models were tested for the calculation of the combined quenching effect from two contributions with different LETs. It was concluded that a linear superposition model with separate calculation of the quenching for each irradiation did not match the measured result where two beams overlapped. A second model, which used the concept of an
Doran, Simon; Gorjiara, Tina; Kacperek, Andrzej; Adamovics, John; Kuncic, Zdenka; Baldock, Clive
2015-01-21
Dosimetry of proton beams using 3D imaging of chemical dosimeters is complicated by a variation with proton linear energy transfer (LET) of the dose-response (the so-called 'quenching effect'). Simple theoretical arguments lead to the conclusion that the total absorbed dose from multiple irradiations with different LETs cannot be uniquely determined from post-irradiation imaging measurements on the dosimeter. Thus, a direct inversion of the imaging data is not possible and the proposition is made to use a forward model based on appropriate output from a planning system to predict the 3D response of the dosimeter. In addition to the quenching effect, it is well known that chemical dosimeters have a non-linear response at high doses. To the best of our knowledge it has not yet been determined how this phenomenon is affected by LET. The implications for dosimetry of a number of potential scenarios are examined.Dosimeter response as a function of depth (and hence LET) was measured for four samples of the radiochromic plastic PRESAGE(®), using an optical computed tomography readout and entrance doses of 2.0 Gy, 4.0 Gy, 7.8 Gy and 14.7 Gy, respectively. The dosimeter response was separated into two components, a single-exponential low-LET response and a LET-dependent quenching. For the particular formulation of PRESAGE(®) used, deviations from linearity of the dosimeter response became significant for doses above approximately 16 Gy. In a second experiment, three samples were each irradiated with two separate beams of 4 Gy in various different configurations. On the basis of the previous characterizations, two different models were tested for the calculation of the combined quenching effect from two contributions with different LETs. It was concluded that a linear superposition model with separate calculation of the quenching for each irradiation did not match the measured result where two beams overlapped. A second model, which used the concept of an
NASA Astrophysics Data System (ADS)
Wehrer, Markus; Slater, Lee
2015-04-01
flow fraction was observed to be independent of precipitation rate. This suggests the presence of a fingering process driven by textural heterogeneities. As a consequence, preferential transport of the conservative and the reactive tracer also occurred. We found that 3D ERT can serve to quantitatively characterize shape measures of both tracer breakthroughs and water content dynamics. In particular, shape measures influenced by the advective propagation of the tracer peak, like mean velocity and normalized first central moment, are highly correlated between ERT data and validation data (consisting of tracer measurements in seepage water samples). Using shape measures proved to be advantageous over interpretation of ERT data with spatially uncertain petrophysical functions for the characterization of heterogeneous flow and transport. Consequently, for future applications of ERT in soil hydrological modeling, the use of temporal moments is recommended.
Holford, D.J.
1994-01-01
This document is a user`s manual for the Rn3D finite element code. Rn3D was developed to simulate gas flow and radon transport in variably saturated, nonisothermal porous media. The Rn3D model is applicable to a wide range of problems involving radon transport in soil because it can simulate either steady-state or transient flow and transport in one-, two- or three-dimensions (including radially symmetric two-dimensional problems). The porous materials may be heterogeneous and anisotropic. This manual describes all pertinent mathematics related to the governing, boundary, and constitutive equations of the model, as well as the development of the finite element equations used in the code. Instructions are given for constructing Rn3D input files and executing the code, as well as a description of all output files generated by the code. Five verification problems are given that test various aspects of code operation, complete with example input files, FORTRAN programs for the respective analytical solutions, and plots of model results. An example simulation is presented to illustrate the type of problem Rn3D is designed to solve. Finally, instructions are given on how to convert Rn3D to simulate systems other than radon, air, and water.
Crandall, K.R.
1987-08-01
TRACE 3-D is an interactive beam-dynamics program that calculates the envelopes of a bunched beam, including linear space-charge forces, through a user-defined transport system. TRACE 3-D provides an immediate graphics display of the envelopes and the phase-space ellipses and allows nine types of beam-matching options. This report describes the beam-dynamics calculations and gives detailed instruction for using the code. Several examples are described in detail.
Unsteady Analysis of Particle Transport and Deposition in the Human Lung: A Hybrid 3D/0D Model
NASA Astrophysics Data System (ADS)
Haworth, Daniel C.; Kunz, Robert F.; Leemhuis, Laura S.; Banks, Syreeta S.; Kriete, Andres
2003-11-01
Three-dimensional CFD meshes including up the sixteenth generation of branching in a human tracheo-bronchial tree have been generated from surface data extracted using novel high-resolution bio-medical imaging and rendering methods. A zero-dimensional model for the deeper generations has been coupled with the three-dimensional model at each of the truncated branches. The 0D model imposes a time-varying volume to simulate realistic breathing cycles; it also includes a simple model for particle deposition. The resulting hybrid 3D/0D model has been exercised to compute the transport and deposition rates of particles of different sizes through full breathing cycles. Results are compared to earlier steady-flow CFD results, to results obtained using one-dimensional functional models of the human lung, and to experimental and modeling results for idealized branching-duct configurations. The aim of the research is to develop a virtual human respiratory system that can be used to address issues in pulmonary health in
Computation of Flow Over a Drag Prediction Workshop Wing/Body Transport Configuration Using CFL3D
NASA Technical Reports Server (NTRS)
Rumsey, Christopher L.; Biedron, Robert T.
2001-01-01
A Drag Prediction Workshop was held in conjunction with the 19th AIAA Applied Aerodynamics Conference in June 2001. The purpose of the workshop was to assess the prediction of drag by computational methods for a wing/body configuration (DLR-F4) representative of subsonic transport aircraft. This report details computed results submitted to this workshop using the Reynolds-averaged Navier-Stokes code CFL3D. Two supplied grids were used: a point-matched 1-to-1 multi-block grid, and an overset multi-block grid. The 1-to-1 grid, generally of much poorer quality and with less streamwise resolution than the overset grid, is found to be too coarse to adequately resolve the surface pressures. However, the global forces and moments are nonetheless similar to those computed using the overset grid. The effect of three different turbulence models is assessed using the 1-to-1 grid. Surface pressures are very similar overall, and the drag variation due to turbulence model is 18 drag counts. Most of this drag variation is in the friction component, and is attributed in part to insufficient grid resolution of the 1-to-1 grid. The misnomer of 'fully turbulent' computations is discussed; comparisons are made using different transition locations and their effects on the global forces and moments are quantified. Finally, the effect of two different versions of a widely used one-equation turbulence model is explored.
Thoma, C.; Welch, D.R.; Yu, S.S.; Henestroza, E.; Roy, P.K.; Eylon, S.; Gilson, E.P.
2004-09-22
The Neutralized Transport Experiment (NTX) at Lawrence Berkeley National Laboratory has been designed to study the final focus and neutralization of high perveance ion beams for applications in heavy ion fusion (HIF) and high energy density physics (HEDP) experiments. Pre-formed plasmas in the last meter before the target of the scaled experiment provide a source of electrons which neutralize the ion current and prevent the space-charge induced spreading of the beam spot. NTX physics issues are discussed and experimental data is analyzed and compared with 3D particle-in-cell simulations. Along with detailed target images, 4D phase-space data of the NTX at the entrance of the neutralization region has been acquired. This data is used to provide a more accurate beam distribution with which to initialize the simulation. Previous treatments have used various idealized beam distributions which lack the detailed features of the experimental ion beam images. Simulation results are compared with NTX experimental measurements for 250 keV K{sup +} ion beams with dimensionless perveance of 1-7 x 10{sup -4}. In both simulation and experiment, the deduced beam charge neutralization is close to the predicted maximum value.
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)
Wu, Dongwei
In recent years, Mainland China, and in particular the industrial hotbed of the Pearl River Delta (PRD) has experienced an increasingly serious problem of high concentrations of airborne particulate matter. Following the tightening-up of China's air quality policies in recent years, and with especially fine particles now added to a new air quality objective, the identification of major source regions and major types of pollutants has become critically important. In this study, a source-oriented method (Particulate Source Apportionment Technology: PSAT) implemented in 3-D Comprehensive Air Quality Model (CAMx), has been applied to analyze how different emission activities impact fine particle concentration in the PRD region. By using this method, a detailed source region and emission category contribution matrix is derived for all regions within the Hong Kong/PRD region. Source appointment results shows that, in summer and spring time, emissions inside PRD region are the major fine particle sources, contribution 70.7% (11.2 mug/m3) and 52.5% (13.1 mug/m3) to the total figure. Super-regional transports are found to be significant in autumn and winter, contribution 58.5% (20.2 mug/m3) and 64.6% (27.8 mug/m3) of the total fine particles in PRD and Hong Kong region. Another important cause of high PM levels has been the transport of fine particles between cities within the PRD region, with three different regions selected for detailed analysis. Results show that mobile vehicle and industry emission are the two major sources for fine particles. Meanwhile, over the same period in Hong Kong, marine proved to be another very significant source of particle pollutant in addition to the significant impact from motor vehicle. Results show that for the Hong Kong/PRD region local reduction of mobile sources and collaboration between different areas could have succeeded in alleviating the air pollution problem.
77 FR 70453 - Chemical Transportation Advisory Committee
Federal Register 2010, 2011, 2012, 2013, 2014
2012-11-26
... of the Federal Register (73 FR 3316). Docket: This notice, and documents or comments related to it... SECURITY Coast Guard Chemical Transportation Advisory Committee AGENCY: Coast Guard, DHS. ] ACTION: Committee Management; Notice of Federal Advisory Committee Meeting. SUMMARY: The Chemical...
Meng, Da; Zheng, Bin; Lin, Guang; Sushko, Maria L.
2014-08-29
We have developed efficient numerical algorithms for the solution of 3D steady-state Poisson-Nernst-Planck equations (PNP) with excess chemical potentials described by the classical density functional theory (cDFT). The coupled PNP equations are discretized by finite difference scheme and solved iteratively by Gummel method with relaxation. The Nernst-Planck equations are transformed into Laplace equations through the Slotboom transformation. Algebraic multigrid method is then applied to efficiently solve the Poisson equation and the transformed Nernst-Planck equations. A novel strategy for calculating excess chemical potentials through fast Fourier transforms is proposed which reduces computational complexity from O(N2) to O(NlogN) where N is the number of grid points. Integrals involving Dirac delta function are evaluated directly by coordinate transformation which yields more accurate result compared to applying numerical quadrature to an approximated delta function. Numerical results for ion and electron transport in solid electrolyte for Li ion batteries are shown to be in good agreement with the experimental data and the results from previous studies.
NASA Astrophysics Data System (ADS)
Bergmann, Ryan
Graphics processing units, or GPUs, have gradually increased in computational power from the small, job-specific boards of the early 1990s to the programmable powerhouses of today. Compared to more common central processing units, or CPUs, GPUs have a higher aggregate memory bandwidth, much higher floating-point operations per second (FLOPS), and lower energy consumption per FLOP. Because one of the main obstacles in exascale computing is power consumption, many new supercomputing platforms are gaining much of their computational capacity by incorporating GPUs into their compute nodes. Since CPU-optimized parallel algorithms are not directly portable to GPU architectures (or at least not without losing substantial performance), transport codes need to be rewritten to execute efficiently on GPUs. Unless this is done, reactor simulations cannot take full advantage of these new supercomputers. WARP, which can stand for ``Weaving All the Random Particles,'' is a three-dimensional (3D) continuous energy Monte Carlo neutron transport code developed in this work as to efficiently implement a continuous energy Monte Carlo neutron transport algorithm on a GPU. WARP accelerates Monte Carlo simulations while preserving the benefits of using the Monte Carlo Method, namely, very few physical and geometrical simplifications. WARP is able to calculate multiplication factors, flux tallies, and fission source distributions for time-independent problems, and can run in both criticality or fixed source modes. WARP can transport neutrons in unrestricted arrangements of parallelepipeds, hexagonal prisms, cylinders, and spheres. WARP uses an event-based algorithm, but with some important differences. Moving data is expensive, so WARP uses a remapping vector of pointer/index pairs to direct GPU threads to the data they need to access. The remapping vector is sorted by reaction type after every transport iteration using a high-efficiency parallel radix sort, which serves to keep the
NASA Technical Reports Server (NTRS)
Strahan, Susan E.; Douglass, Anne R.
2003-01-01
The Global Modeling Initiative has integrated two 35-year simulations of an ozone recovery scenario with an offline chemistry and transport model using two different meteorological inputs. Physically based diagnostics, derived from satellite and aircraft data sets, are described and then used to evaluate the realism of temperature and transport processes in the simulations. Processes evaluated include barrier formation in the subtropics and polar regions, and extratropical wave-driven transport. Some diagnostics are especially relevant to simulation of lower stratospheric ozone, but most are applicable to any stratospheric simulation. The temperature evaluation, which is relevant to gas phase chemical reactions, showed that both sets of meteorological fields have near climatological values at all latitudes and seasons at 30 hPa and below. Both simulations showed weakness in upper stratospheric wave driving. The simulation using input from a general circulation model (GMI(sub GCM)) showed a very good residual circulation in the tropics and northern hemisphere. The simulation with input from a data assimilation system (GMI(sub DAS)) performed better in the midlatitudes than at high latitudes. Neither simulation forms a realistic barrier at the vortex edge, leading to uncertainty in the fate of ozone-depleted vortex air. Overall, tracer transport in the offline GMI(sub GCM) has greater fidelity throughout the stratosphere than the GMI(sub DAS).
Hapca, Simona; Baveye, Philippe C.; Wilson, Clare; Lark, Richard Murray; Otten, Wilfred
2015-01-01
There is currently a significant need to improve our understanding of the factors that control a number of critical soil processes by integrating physical, chemical and biological measurements on soils at microscopic scales to help produce 3D maps of the related properties. Because of technological limitations, most chemical and biological measurements can be carried out only on exposed soil surfaces or 2-dimensional cuts through soil samples. Methods need to be developed to produce 3D maps of soil properties based on spatial sequences of 2D maps. In this general context, the objective of the research described here was to develop a method to generate 3D maps of soil chemical properties at the microscale by combining 2D SEM-EDX data with 3D X-ray computed tomography images. A statistical approach using the regression tree method and ordinary kriging applied to the residuals was developed and applied to predict the 3D spatial distribution of carbon, silicon, iron, and oxygen at the microscale. The spatial correlation between the X-ray grayscale intensities and the chemical maps made it possible to use a regression-tree model as an initial step to predict the 3D chemical composition. For chemical elements, e.g., iron, that are sparsely distributed in a soil sample, the regression-tree model provides a good prediction, explaining as much as 90% of the variability in some of the data. However, for chemical elements that are more homogenously distributed, such as carbon, silicon, or oxygen, the additional kriging of the regression tree residuals improved significantly the prediction with an increase in the R2 value from 0.221 to 0.324 for carbon, 0.312 to 0.423 for silicon, and 0.218 to 0.374 for oxygen, respectively. The present research develops for the first time an integrated experimental and theoretical framework, which combines geostatistical methods with imaging techniques to unveil the 3-D chemical structure of soil at very fine scales. The methodology presented
Chemical Equilibrium And Transport (CET)
NASA Technical Reports Server (NTRS)
Mcbride, B. J.
1991-01-01
Powerful, machine-independent program calculates theoretical thermodynamic properties of chemical systems. Aids in design of compressors, turbines, engines, heat exchangers, and chemical processing equipment.
Chemical pollution from transportation vehicles.
Starkman, E S
1969-04-01
Recent publicity on electrically powered vehicles notwithstanding, the gasoline engine will probably be the principal power plant for passenger cars for at least the next decade. Chemical pollutants discharged by the gasoline engine are now under partial control. Motor cars of 1968 and 1969 model discharge only about 30 percent as much carbon monoxide and unburned hydrocarbons as do older models. In theory, carbon monoxide, unburned hydrocarbons and oxides of nitrogen ultimately can be completely removed from gasoline engine exhaust. In order to accomplish this it would be necessary to modify cars to operate satisfactorily on a lean mixture and perhaps to use a catalyst in the exhaust system. Present designs of gas turbines for aircraft and for future projected application to ground vehicles yield pollutants (except for smoke) at levels below those of gasoline engines for a decade to come. It has also been shown possible to eliminate smoke as well as odor from the gas turbine. Thus with proper effort it is feasible to reduce pollution of the atmosphere due to transportation to an acceptable level, even if electrically or alternatively powered vehicles cannot be developed for a decade. PMID:4183827
Vaidyanathan, J; Vaidyanathan, T K; Ravichandran, S
2009-02-01
Binding interactions between dentin bonding primer monomers and dentinal collagen were studied by an analysis of their chemical functions and their spatial 3D alignment. A trial set of 12 monomers used as primers in dentin adhesives was characterized to assess them for binding to a complementary target. HipHop utility in the Catalyst software from Accelrys was used for the study. Ten hypotheses were generated by HipHop procedures involving (a) conformational generation using a poling technique to promote conformational variation, (b) extraction of functions to remodel ligands as function-based structures, and (c) identification of common patterns of functional alignment displayed by low energy conformations. The hypotheses, designated as pharmacaphores, were also scored and ranked. Analysis of pharmacaphore models through mapping of ligands revealed important differences between ligands. Top-ranked poses from direct docking simulations using type 1 collagen target were mapped in a rigid manner to the highest ranked pharmacophore model. The visual match observed in mapping and associated fit values suggest a strong correspondence between direct and indirect docking simulations. The results elegantly demonstrate that an indirect approach used to identify pharmacaphore models from adhesive ligands without a target may be a simple and viable approach to assess their intermolecular interactions with an intended target. Inexpensive indirect/direct virtual screening of hydrophilic monomer candidates may be a practical way to assess their initial promise for dentin primer use well before additional experimental evaluation of their priming/bonding efficacy. This is also of value in the search/design of new compounds for priming dentin. PMID:18546179
SV Mattigod; DI Kaplan; VL LeGore; RD Orr; HT Schaef; JS Young
1998-10-23
Experiments were conducted in fiscal year 1998 by Pacific Northwest National Laboratory to evaluate potential incorporation of radionuclides in secondary mineral phases that form from weathering vitrified nuclear waste glasses. These experiments were conducted as part of the Immobilized Low- Activity Waste-Petiormance Assessment (ILAW-PA) to generate data on radionuclide mobilization and transport in a near-field enviromnent of disposed vitrified wastes. An initial experiment was conducted to identify the types of secondary minerals that form from two glass samples of differing compositions, LD6 and SRL202. Chemical weathering of LD6 glass at 90oC in contact with an aliquot of uncontaminated Hanford Site groundwater resulted in the formation of a Crystalline zeolitic mineral, phillipsite. In contrast similar chemical weathering of SRL202 glass at 90"C resulted in the formation of a microcrystalline smectitic mineral, nontronite. A second experiment was conducted at 90"C to assess the degree to which key radionuclides would be sequestered in the structure of secondary crystalline minerals; namely, phillipsite and nontronite. Chemical weathering of LD6 in contact with radionuclide-spiked Hanford Site groundwater indicated that substantial ilactions of the total activities were retained in the phillipsite structure. Similar chemical weathering of SRL202 at 90"C, also in contact with radionuclide-spiked Hanford Site groundwater, showed that significant fractions of the total activities were retained in the nontronite structure. These results have important implications regarding the radionuclide mobilization aspects of the ILAW-PA. Additional studies are required to confkm the results and to develop an improved under- standing of mechanisms of sequestration and attenuated release of radionuclides to help refine certain aspects of their mobilization.
76 FR 34240 - Chemical Transportation Advisory Committee
Federal Register 2010, 2011, 2012, 2013, 2014
2011-06-13
... public dockets in the January 17, 2008, issue of the Federal Register (73 FR 3316). Establishment of the... SECURITY Coast Guard Chemical Transportation Advisory Committee AGENCY: Coast Guard, DHS. ACTION: Committee... that the establishment of the Chemical Transportation Advisory Committee (CTAC) is necessary and in...
78 FR 67379 - Chemical Transportation Advisory Committee
Federal Register 2010, 2011, 2012, 2013, 2014
2013-11-12
..., issue of the Federal Register (73 FR 3316). Docket: This notice, and documents or comments related to it... SECURITY Coast Guard Chemical Transportation Advisory Committee AGENCY: Coast Guard, DHS. ACTION: Committee Management; Notice of Federal Advisory Committee Meeting. SUMMARY: The Chemical Transportation...
78 FR 55278 - Chemical Transportation Advisory Committee
Federal Register 2010, 2011, 2012, 2013, 2014
2013-09-10
... Federal Register (73 FR 3316). Re-Establishment of the Committee For the reasons set forth below, the... SECURITY Coast Guard Chemical Transportation Advisory Committee AGENCY: Coast Guard, DHS. ACTION: Committee... that the re- establishment of the Chemical Transportation Advisory Committee (CTAC) is necessary and...
78 FR 23773 - Chemical Transportation Advisory Committee
Federal Register 2010, 2011, 2012, 2013, 2014
2013-04-22
... January 17, 2008, issue of the Federal Register (73 FR 3316). Docket: This notice, and documents or... SECURITY Coast Guard Chemical Transportation Advisory Committee AGENCY: Coast Guard, DHS. ACTION: Committee Management; Notice of Federal Advisory Committee Meeting. SUMMARY: The Chemical Transportation...
ERIC Educational Resources Information Center
Chen, Ming-Puu; Wong, Yu-Ting; Wang, Li-Chun
2014-01-01
The purpose of this study was to examine the effects of the type of exploratory strategy and level of prior knowledge on middle school students' performance and motivation in learning chemical formulas via a 3D role-playing game (RPG). Two types of exploratory strategies-RPG exploratory with worked-example and RPG exploratory without…
ERIC Educational Resources Information Center
Rossi, Sergio; Benaglia, Maurizio; Brenna, Davide; Porta, Riccardo; Orlandi, Manuel
2015-01-01
A simple procedure to convert protein data bank files (.pdb) into a stereolithography file (.stl) using VMD software (Virtual Molecular Dynamic) is reported. This tutorial allows generating, with a very simple protocol, three-dimensional customized structures that can be printed by a low-cost 3D-printer, and used for teaching chemical education…
NASA Astrophysics Data System (ADS)
Galkin, K. I.; Ananikov, V. P.
2016-03-01
The current level of scientific and technological development requires the formation of general tools and techniques. One of the most versatile technologies is 3D printing, which allows fast and efficient creation of materials and biological objects of desired shape and composition. Today, methods have been developed for 3D printing of macro- and nano-sized objects and for production of films and deposited materials with molecular precision but the most promising technology is printing at the molecular level (molecular 3D printing) for the purpose of direct construction of molecular complexity. This process is currently at the initial stage concerning selection of simple molecules to be used as building blocks possessing flexibility, availability and ease of modification. In this review, we examine the possible versatile synthons suitable for preparation of the main types of organic compounds using molecular 3D printing. The surveyed data strongly indicate that alkyne molecules may be used as a building material in a molecular 3D printer working on hydrocarbons. The bibliography includes 428 references.
INFLUENCE OF MACROMOLECULES ON CHEMICAL TRANSPORT
Macromolecules in the pore fluid influence the mobility of hydrophobic compounds through soils. his study evaluated the significance of macromolecules in facilitating chemical transport under laboratory conditions. Partition coefficients between 14C-labeled hexachlorobenzene and ...
NASA Astrophysics Data System (ADS)
Oldham, Mark
2015-01-01
Radiochromic materials exhibit a colour change when exposed to ionising radiation. Radiochromic film has been used for clinical dosimetry for many years and increasingly so recently, as films of higher sensitivities have become available. The two principle advantages of radiochromic dosimetry include greater tissue equivalence (radiologically) and the lack of requirement for development of the colour change. In a radiochromic material, the colour change arises direct from ionising interactions affecting dye molecules, without requiring any latent chemical, optical or thermal development, with important implications for increased accuracy and convenience. It is only relatively recently however, that 3D radiochromic dosimetry has become possible. In this article we review recent developments and the current state-of-the-art of 3D radiochromic dosimetry, and the potential for a more comprehensive solution for the verification of complex radiation therapy treatments, and 3D dose measurement in general.
NASA Astrophysics Data System (ADS)
Zhang, Y.; Jacob, D. J.; Dutkiewicz, S.; Amos, H. M.; Long, M. S.; Sunderland, E. M.
2014-12-01
Rivers are estimated to deliver 27 Mmol a-1 of mercury (Hg) to ocean margins, which is comparable to the global atmospheric deposition flux of Hg to the ocean. Previous studies presumed that most of this riverine Hg is sequestered by settling to the coastal regions. However, there has been little investigation of the mechanism and efficiency with which this sequestration takes place, and the implications for riverine influence in different ocean regions. Here we develop a global 3-D chemical transport model for Hg in the ocean (MITgcm-Hg) with ecology (DARWIN model). We track offshore export of the discharged Hg from heterogeneous river systems over different ocean regions, and how it is influenced by the interaction of Hg in a variety of geochemical forms with carbon and suspended particles. We constrain our model assumptions with available offshore observations that bear strong riverine signals. Modeling results suggest that some of the riverine Hg is highly refractory, sorbs strongly to particles and does not follow equilibrium partitioning with the dissolved phase. Simulated global Hg evasion from riverine sources is 50 times larger without this refractory particulate pool, which results in a total evasion flux two times larger than our current best estimate. Based on a typology system of global rivers, we calculate that 10% to 60% of the particulate Hg from different rivers settles in ocean margin sediments because of subgrid sedimentation processes. The remaining 7.5 Mmol a-1 (28% of total river discharge) is available for offshore transport, where it undergoes further sedimentation to the shelf (5.3 Mmol a-1) as well as evasion to the atmosphere (0.44 Mmol a-1). Only 1.7 Mmol a-1 (6.4% of the global riverine Hg) reaches the open ocean, although that fraction varies from 2.6% in East Asia because of the blockage of Korean Peninsula to 25% in east North America facilitated by the Gulf Stream. We find large riverine influences over coastal oceans off East Asia
NASA Astrophysics Data System (ADS)
Atzeni, Stefano; Marocchino, Alberto; Schiavi, Angelo
2016-03-01
Accurate descriptions of laser power coupling to the plasma and electron energy transport are crucial for designing shock-ignition targets and assessing their robustness (in particular with regard to laser and positioning errors). To this purpose, the 2D DUED laser fusion code has been improved with the inclusion of a 3D laser ray-tracing scheme and a model for non-local electron transport. 2D simulations with the upgraded code are presented; the dependence of the fusion yield vs target displacement is studied. Two different irradiation configurations are considered.
Characterization of chemical agent transport in paints.
Willis, Matthew P; Gordon, Wesley; Lalain, Teri; Mantooth, Brent
2013-09-15
A combination of vacuum-based vapor emission measurements with a mass transport model was employed to determine the interaction of chemical warfare agents with various materials, including transport parameters of agents in paints. Accurate determination of mass transport parameters enables the simulation of the chemical agent distribution in a material for decontaminant performance modeling. The evaluation was performed with the chemical warfare agents bis(2-chloroethyl) sulfide (distilled mustard, known as the chemical warfare blister agent HD) and O-ethyl S-[2-(diisopropylamino)ethyl] methylphosphonothioate (VX), an organophosphate nerve agent, deposited on to two different types of polyurethane paint coatings. The results demonstrated alignment between the experimentally measured vapor emission flux and the predicted vapor flux. Mass transport modeling demonstrated rapid transport of VX into the coatings; VX penetrated through the aliphatic polyurethane-based coating (100 μm) within approximately 107 min. By comparison, while HD was more soluble in the coatings, the penetration depth in the coatings was approximately 2× lower than VX. Applications of mass transport parameters include the ability to predict agent uptake, and subsequent long-term vapor emission or contact transfer where the agent could present exposure risks. Additionally, these parameters and model enable the ability to perform decontamination modeling to predict how decontaminants remove agent from these materials. PMID:23872337
Wu, Kenan; Huai, Ying; Jia, Shuqin; Jin, Yuqi
2011-12-19
Coupled simulation based on intracavity partially coherent light model and 3D CFD model is firstly achieved in this paper. The dynamic equation of partially coherent intracavity field is derived based on partially coherent light theory. A numerical scheme for the coupled simulation as well as a method for computing the intracavity partially coherent field is given. The presented model explains the formation of the sugar scooping phenomenon, and enables studies on the dependence of the spatial mode spectrum on physical parameters of laser cavity and gain medium. Computational results show that as the flow rate of iodine increases, higher order mode components dominate in the partially coherent field. Results obtained by the proposed model are in good agreement with experimental results. PMID:22274214
NASA Astrophysics Data System (ADS)
Feret, J. B.; Gastellu-Etchegorry, J. P.; Lefèvre-Fonollosa, M. J.; Proisy, C.; Asner, G. P.
2014-12-01
The accelerating loss of biodiversity is a major environmental trend. Tropical ecosystems are particularly threatened due to climate change, invasive species, farming and natural resources exploitation. Recent advances in remote sensing of biodiversity confirmed the potential of high spatial resolution spectroscopic imagery for species identification and biodiversity mapping. Such information bridges the scale-gap between small-scale, highly detailed field studies and large-scale, low-resolution satellite observations. In order to produce fine-scale resolution maps of canopy alpha-diversity and beta-diversity of the Peruvian Amazonian forest, we designed, applied and validated a method based on spectral variation hypothesis to CAO AToMS (Carnegie Airborne Observatory Airborne Taxonomic Mapping System) images, acquired from 2011 to 2013. There is a need to understand on a quantitative basis the physical processes leading to this spectral variability. This spectral variability mainly depends on canopy chemistry, structure, and sensor's characteristics. 3D radiative transfer modeling provides a powerful framework for the study of the relative influence of each of these factors in dense and complex canopies. We simulated series of spectroscopic images with the 3D radiative model DART, with variability gradients in terms of leaf chemistry, individual tree structure, spatial and spectral resolution, and applied methods for biodiversity mapping. This sensitivity study allowed us to determine the relative influence of these factors on the radiometric signal acquired by different types of sensors. Such study is particularly important to define the domain of validity of our approach, to refine requirements for the instrumental specifications, and to help preparing hyperspectral spatial missions to be launched at the horizon 2015-2025 (EnMAP, PRISMA, HISUI, SHALOM, HYSPIRI, HYPXIM). Simulations in preparation include topographic variations in order to estimate the robustness
Obst, Martin; Schmid, Gregor
2014-01-01
The identification of environmental processes and mechanisms often requires information on the organochemical and inorganic composition of specimens at high spatial resolution. X-ray spectroscopy (XAS) performed in the soft X-ray range (100-2,200 eV) provides chemical speciation information for elements that are of high biogeochemical relevance such as carbon, nitrogen, and oxygen but also includes transition metals such as iron, manganese, or nickel. Synchrotron-based scanning transmission X-ray microscopy (STXM) combines XAS with high resolution mapping on the 20-nm scale. This provides two-dimensional (2D) quantitative information about the distribution of chemical species such as organic macromolecules, metals, or mineral phases within environmental samples. Furthermore, the combination of STXM with angle-scan tomography allows for three-dimensional (3D) spectromicroscopic analysis of bio-, geo-, or environmental samples. For the acquisition of STXM tomography data, the sample is rotated around an axis perpendicular to the X-ray beam. Various sample preparation approaches such as stripes cut from TEM grids or the preparation of wet cells allow for preparing environmentally relevant specimens in a dry or in a fully hydrated state for 2D and 3D STXM measurements. In this chapter we give a short overview about the principles of STXM, its application to environmental sciences, different preparation techniques, and the analysis and 3D reconstruction of STXM tomography data. PMID:24357389
NASA Astrophysics Data System (ADS)
Shashkin, Vladimir; Fadeev, Rostislav; Tolstykh, Mikhail
2016-01-01
The article presents conservative cascade scheme using reduced grid (CCS-RG) - a finite volume semi-Lagrangian (FVSL) algorithm for numerical solution of 3D advection equation on the sphere. The CCS-RG is based on the cascade approach that allows to split 3D advected quantity mass remapping between the Lagrangian and Eulerian grids onto 3 1D remappings. Another feature is using a quasi-uniform spaced reduced latitude-longitude grid on the sphere. The scheme is inherently mass-conservative, monotonic and stable with large time-steps. The CCS-RG performance is tested with the advection cases from the Dynamical Core Model Intercomparison Project test suite. The impact of the reduced grids and two different monotonic filters on the solution is investigated. The comparison with the results obtained by other schemes proves competitive accuracy of CCS-RG. In most cases, the numerical solution obtained with various reduced grids is as accurate as the regular grid solution.
NASA Astrophysics Data System (ADS)
Utembe, S. R.; Cooke, M. C.; Archibald, A. T.; Shallcross, D. E.; Derwent, R. G.; Jenkin, M. E.
2011-03-01
A secondary organic aerosol (SOA) code, coupled to the reduced Common Representative Intermediates chemical mechanism (CRI v2-R5), has been used in the global 3-D chemistry-transport model, STOCHEM, to simulate the global distribution of organic aerosol (OA) mass loadings. The SOA code represents the gas-to-aerosol partitioning of products formed over several generations of oxidation of a variety of organic precursors emitted from anthropogenic, biogenic and biomass burning sources. The model also includes emissions of primary organic aerosol (POA), based on the AeroCom inventory and the Global Fire Emissions database (GFED). The calculated burdens for POA, 0.89 Tg, and SOA, 0.23 Tg, are well within the range of values that have been reported in previous modelling studies. The calculated SOA annual in-situ production of 22.5 Tg yr -1 also falls within the 8-110 Tg yr -1 range calculated by other models, but is somewhat lower than observationally-constrained top-down estimates which have been reported recently. The oxidation of biogenic precursors is found to account for about 90% of the global SOA burden, and this makes a substantial contribution to the highest annual mean surface OA concentrations (up to 8 μg m -3), which are simulated in tropical forested regions. Comparison of the simulated OA mass loadings with surface observations from a variety of locations indicate a good description of the OA distribution, but with an average underestimation of about a factor of 3. Sustained formation of SOA into the free troposphere is simulated, with important contributions from second and third-generation products of terpene oxidation in the upper troposphere. Comparison of the simulated OA mass loadings with vertical profiles from the ACE-Asia campaign indicates a very good description of the relative variation of OA with altitude, but with consistent underestimation of about a factor of 5. Although the absolute magnitude of the global source strength is underestimated
Moridis, G J; Hu, Q; Wu, Y-S; Bodvarsson, G S
2003-02-01
The U.S. Department of Energy (DOE) is actively investigating the technical feasibility of permanent disposal of high-level nuclear waste in a repository to be situated in the unsaturated zone (UZ) at Yucca Mountain (YM), Nevada. In this study we investigate, by means of numerical simulation, the transport of radioactive colloids under ambient conditions from the potential repository horizon to the water table. The site hydrology and the effects of the spatial distribution of hydraulic and transport properties in the Yucca Mountain subsurface are considered. The study of migration and retardation of colloids accounts for the complex processes in the unsaturated zone of Yucca Mountain, and includes advection, diffusion, hydrodynamic dispersion, kinetic colloid filtration, colloid straining, and radioactive decay. The results of the study indicate that the most important factors affecting colloid transport are the subsurface geology and site hydrology, i.e., the presence of faults (they dominate and control transport), fractures (the main migration pathways), and the relative distribution of zeolitic and vitric tuffs. The transport of colloids is strongly influenced by their size (as it affects diffusion into the matrix, straining at hydrogeologic unit interfaces, and transport velocity) and by the parameters of the kinetic-filtration model used for the simulations. Arrival times at the water table decrease with an increasing colloid size because of smaller diffusion, increased straining, and higher transport velocities. The importance of diffusion as a retardation mechanism increases with a decreasing colloid size, but appears to be minimal in large colloids. PMID:12504362
NASA Astrophysics Data System (ADS)
Üpping, J.; Bielawny, A.; Lee, S.; Knez, M.; Carius, R.; Wehrspohn, R. B.
2009-08-01
The progress of 3D photonic intermediate reflectors for micromorph silicon tandem cells towards a first prototype cell is presented. Intermediate reflectors enhance the absorption of spectrally-selected light in the top cell and decrease the current mismatch between both junctions. A numerical method to predict filter properties for optimal current matching is presented. Our device is an inverted opal structure made of ZnO and fabricated using self-organized nanoparticles and atomic layer deposition for conformal coating. In particular, the influence of ZnO-doping and replicated cracks during drying of the opal is discussed with respect to conductivity and optical properties. A first prototype is compared to a state-of-the-art reference cell.
Singu, Bal Sydulu; Hong, Sang Eun; Yoon, Kuk Ro
2016-06-01
Sea-urchin shaped α-MnO2 hierarchical nano structures have been synthesized by facile thermal method without using any hard or soft template under the mild conditions. The structural and morphology of the 3D-MnO2 was characterized by X-ray diffraction (XRD) and field emission scanning electron microscopy (FE-SEM). From the XRD analysis indicates that MnO2 present in the α form. Morphology analysis shows that α-MnO2 sea-urchins are made by stacked nanorods, the diameter and length of the stacked nanorods present in the range of 50-120 nm and 200-400 nm respectively. The electrochemical behaviour of α-MnO2 has been investigated by cyclic voltammetry (CV) and charge-discharge (CD). The specific capacitance, energy density and power density are 212.0 F g(-1), 21.2 Wh kg(-1) and 1200 W kg(-1) respectively at the current density of 2 A g(-1). The retention of the specific capacitance after completion of 1000 charge-discharge cycles is around 97%. The results reveal that the prepared Sea-urchin shaped α-MnO2 has high specific capacitance and exhibit excellent cycle life. PMID:27427676
Drug Transport and Pharmacokinetics for Chemical Engineers
ERIC Educational Resources Information Center
Simon, Laurent; Kanneganti, Kumud; Kim, Kwang Seok
2010-01-01
Experiments in continuous-stirred vessels were proposed to introduce methods in pharmacokinetics and drug transport to chemical engineering students. The activities can be incorporated into the curriculum to illustrate fundamentals learned in the classroom. An appreciation for the role of pharmacokinetics in drug discovery will also be gained…
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
Modeling of tungsten transport in the linear plasma device PSI-2 with the 3D Monte-Carlo code ERO
NASA Astrophysics Data System (ADS)
Marenkov, E.; Eksaeva, A.; Borodin, D.; Kirschner, A.; Laengner, M.; Kurnaev, V.; Kreter, A.; Coenen, J. W.; Rasinski, M.
2015-08-01
The ERO code was modified for modeling of plasma-surface interactions and impurities transport in the PSI-2 installation. Results of experiments on tungsten target irradiation with argon plasma were taken as a benchmark for the new version of the code. Spectroscopy data modeled with the code are in good agreement with experimental ones. Main factors contributing to observed discrepancies are discussed.
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.
Biosensor discovery of thyroxine transport disrupting chemicals
Marchesini, Gerardo R. Meimaridou, Anastasia; Haasnoot, Willem; Meulenberg, Eline; Albertus, Faywell; Mizuguchi, Mineyuki; Takeuchi, Makoto; Irth, Hubertus; Murk, Albertinka J.
2008-10-01
Ubiquitous chemicals may interfere with the thyroid system that is essential in the development and physiology of vertebrates. We applied a surface plasmon resonance (SPR) biosensor-based screening method for the fast screening of chemicals with thyroxine (T4) transport disrupting activity. Two inhibition assays using the main thyroid hormone transport proteins, T4 binding globulin (TBG) and transthyretin (TTR), in combination with a T4-coated biosensor chip were optimized and automated for screening chemical libraries. The transport protein-based biosensor assays were rapid, high throughput and bioeffect-related. A library of 62 chemicals including the natural hormones, polychlorinated biphenyls (PCBs), polybrominated diphenylethers (PBDEs) and metabolites, halogenated bisphenol A (BPA), halogenated phenols, pharmaceuticals, pesticides and other potential environmentally relevant chemicals was tested with the two assays. We discovered ten new active compounds with moderate to high affinity for TBG with the TBG assay. Strikingly, the most potent binding was observed with hydroxylated metabolites of the brominated diphenyl ethers (BDEs) BDE 47, BDE 49 and BDE 99, that are commonly found in human plasma. The TTR assay confirmed the activity of previously identified hydroxylated metabolites of PCBs and PBDEs, halogenated BPA and genistein. These results show that the hydroxylated metabolites of the ubiquitous PBDEs not only target the T4 transport at the TTR level, but also, and to a great extent, at the TBG level where most of the T4 in humans is circulating. The optimized SPR biosensor-based transport protein assay is a suitable method for high throughput screening of large libraries for potential thyroid hormone disrupting compounds.
Makedonska, Nataliia; Painter, Scott L.; Bui, Quan M.; Gable, Carl W.; Karra, Satish
2015-09-16
The discrete fracture network (DFN) model is a method to mimic discrete pathways for fluid flow through a fractured low-permeable rock mass, and may be combined with particle tracking simulations to address solute transport. However, experience has shown that it is challenging to obtain accurate transport results in three-dimensional DFNs because of the high computational burden and difficulty in constructing a high-quality unstructured computational mesh on simulated fractures. We present a new particle tracking capability, which is adapted to control volume (Voronoi polygons) flow solutions on unstructured grids (Delaunay triangulations) on three-dimensional DFNs. The locally mass-conserving finite-volume approach eliminates massmore » balance-related problems during particle tracking. The scalar fluxes calculated for each control volume face by the flow solver are used to reconstruct a Darcy velocity at each control volume centroid. The groundwater velocities can then be continuously interpolated to any point in the domain of interest. The control volumes at fracture intersections are split into four pieces, and the velocity is reconstructed independently on each piece, which results in multiple groundwater velocities at the intersection, one for each fracture on each side of the intersection line. This technique enables detailed particle transport representation through a complex DFN structure. Verified for small DFNs, the new simulation capability enables numerical experiments on advective transport in large DFNs to be performed. As a result, we demonstrate this particle transport approach on a DFN model using parameters similar to those of crystalline rock at a proposed geologic repository for spent nuclear fuel in Forsmark, Sweden.« less
Makedonska, Nataliia; Painter, Scott L.; Bui, Quan M.; Gable, Carl W.; Karra, Satish
2015-09-16
The discrete fracture network (DFN) model is a method to mimic discrete pathways for fluid flow through a fractured low-permeable rock mass, and may be combined with particle tracking simulations to address solute transport. However, experience has shown that it is challenging to obtain accurate transport results in three-dimensional DFNs because of the high computational burden and difficulty in constructing a high-quality unstructured computational mesh on simulated fractures. We present a new particle tracking capability, which is adapted to control volume (Voronoi polygons) flow solutions on unstructured grids (Delaunay triangulations) on three-dimensional DFNs. The locally mass-conserving finite-volume approach eliminates mass balance-related problems during particle tracking. The scalar fluxes calculated for each control volume face by the flow solver are used to reconstruct a Darcy velocity at each control volume centroid. The groundwater velocities can then be continuously interpolated to any point in the domain of interest. The control volumes at fracture intersections are split into four pieces, and the velocity is reconstructed independently on each piece, which results in multiple groundwater velocities at the intersection, one for each fracture on each side of the intersection line. This technique enables detailed particle transport representation through a complex DFN structure. Verified for small DFNs, the new simulation capability enables numerical experiments on advective transport in large DFNs to be performed. As a result, we demonstrate this particle transport approach on a DFN model using parameters similar to those of crystalline rock at a proposed geologic repository for spent nuclear fuel in Forsmark, Sweden.
Yue, Dan; Lu, Wei; Jin, Lin; Li, Chunyang; Luo, Wen; Wang, Mengnan; Wang, Zhenling; Hao, Jianhua
2014-11-21
Lanthanide doped ZnO mushroom-like 3D hierarchical structures have been fabricated by polyol-mediated method and characterized by various microstructural and optical techniques. The results indicate that the as-prepared ZnO:Ln(3+) (Ln = Tb, Eu) samples have a hexagonal phase structure and possess a mushroom-like 3D hierarchical morphology. The length of the whole mushroom from stipe bottom to pileus top is about 1.0 μm, and the diameters of pileus and stipe are about 0.8 μm and 0.4 μm, respectively. It is found that the flow of N2 is the key parameter for the formation of the novel ZnO structure and the addition of (NH4)2HPO4 has a prominent effect on the phase structure and the growth of mushroom-like morphology. The potential mechanism of forming this morphology is proposed. The pileus of the formed mushroom is assembled by several radial ZnO:Ln(3+) nanorods, whereas the stipe is composed of over layered ZnO:Ln(3+) nanosheets. Moreover, asymmetrical I-V characteristic curves of ZnO:Ln(3+) mushrooms indicate that the texture composition of the 3D hierarchical morphology might lead to the asymmetrical transport behavior of electrical conductivity. Lanthanide doped ZnO samples can exhibit red or green emission under the excitation of UV light. PMID:25293373