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1

Transport Modeling of Reactive and Non-Reactive Constituents from Summitville,  

E-Print Network (OSTI)

Survey (USGS) began water- quality investigations at Summitville, Terrace #12;Figure 2. Aerial photographTransport Modeling of Reactive and Non- Reactive Constituents from Summitville, Colorado in the Wightman Fork/Alamosa River system downstream of the Summitville Mine, south-central Colorado, were

2

Modeling of concentrated aqueous solutions: Efficient implementation of Pitzer equations in geochemical and reactive transport models  

Science Conference Proceedings (OSTI)

Modeling concentrated solutions demands the use of ion-interaction models such as Pitzer equations, which involve a large number of operations. Implementation of these models in large reactive transport simulations significantly increases the computation ... Keywords: Concentrated solutions, Evaporation of seawater, Geochemical modeling, HMW model, Invariant points, Object-oriented programming, Pitzer, Reactive transport modeling

S. A. Bea; J. Carrera; C. Ayora; F. Batlle

2010-04-01T23:59:59.000Z

3

Reactive transport model for the ambient unsaturated hydrogeochemical system at Yucca mountain, Nevada  

Science Conference Proceedings (OSTI)

To assist a technical review of a potential application for a geologic repository, a reactive transport model is presented for the ambient hydrogeochemical system at Yucca Mountain (YM). The model simulates two-phase, nonisothermal, advective and diffusive ... Keywords: Yucca mountain, geochemistry, groundwater chemistry, groundwater flow and transport, hydrology, reactive transport model, unsaturated zone

Lauren Browning; William M. Murphy; Chandrika Manepally; Randall Fedors

2003-04-01T23:59:59.000Z

4

Benchmarking a Visual-Basic based multi-component one-dimensional reactive transport modeling tool  

Science Conference Proceedings (OSTI)

We present the details of a comprehensive numerical modeling tool, RT1D, which can be used for simulating biochemical and geochemical reactive transport problems. The code can be run within the standard Microsoft EXCEL Visual Basic platform, and it does ... Keywords: Bioremediation, Geochemical transport, Groundwater models, Numerical model, Reactive transport

Jagadish Torlapati; T. Prabhakar Clement

2013-01-01T23:59:59.000Z

5

Reactive transport in aquatic ecosystems: Rapid model prototyping in the open source software R  

Science Conference Proceedings (OSTI)

The concentrations of many natural compounds are altered by chemical and biological transformations, and physical processes such as adsorption and transport. Their fate can be predicted using reactive transport models that describe reaction and advective ... Keywords: Model, Open source, R, Reactive transport, Software

Karline Soetaert; Filip Meysman

2012-06-01T23:59:59.000Z

6

Lessons learned from reactive transport modeling of a low-activity waste glass disposal system  

Science Conference Proceedings (OSTI)

A set of reactive chemical transport calculations were conducted with the Subsurface Transport Over Reactive Multiphases (STORM) code to evaluate the long-term performance of a representative low-activity waste glass in a shallow subsurface disposal ... Keywords: chemical transport, low-level waste, numerical model, unsaturated flow, vadose zone

Diana H. Bacon; B. Peter McGrail

2003-04-01T23:59:59.000Z

7

Three-dimensional model for multi-component reactive transport with variable density groundwater flow  

Science Conference Proceedings (OSTI)

PHWAT is a new model that couples a geochemical reaction model (PHREEQC-2) with a density-dependent groundwater flow and solute transport model (SEAWAT) using the split-operator approach. PHWAT was developed to simulate multi-component reactive transport ... Keywords: Cation exchange, Coastal groundwater flow and chemical transport/reaction, Density-dependent flow, MODFLOW, MT3DMS, PHREEQC-2, PHWAT, SEAWAT, Seawater intrusion, Snow-plough effect

X. Mao; H. Prommer; D. A. Barry; C. D. Langevin; B. Panteleit; L. Li

2006-05-01T23:59:59.000Z

8

Using toughreact to model reactive fluid flow and geochemical transport in hydrothermal systems  

E-Print Network (OSTI)

multiphase flow, solute transport and reactive chemistry in porousmultiphase fluid flow, mass transport and chemical reactions, (2) reactive fluid flow and transport in fractured rocks as well as porous

Xu, Tianfu; Sonnenthal, Eric; Spycher, Nicolas; Pruess, Karsten

2003-01-01T23:59:59.000Z

9

Using reactive transport modeling to evaluate the source term at Yucca mountain  

Science Conference Proceedings (OSTI)

The conventional approach of source-term evaluation for performance assessment of nuclear waste repositories uses the dissolution rate of waste form and the solubility of pure phases of radioactive elements to constrain radionuclide concentrations. This ... Keywords: neptunium, nuclear waste, radionuclide solubility, reactive-transport modeling, secondary phases, spent nuclear fuel, uranium

Yueting Chen

2003-04-01T23:59:59.000Z

10

Multicomponent reactive transport modeling at the Ratones uranium mine, Cceres (Spain)  

E-Print Network (OSTI)

management. The Ratones uranium mine was abandoned and flooded in 1974. Due to its reducing undergroundMulticomponent reactive transport modeling at the Ratones uranium mine, Cáceres (Spain) Modelación/06/05 / Accepted: 02/10/05 Abstract Flooding of abandoned mines may have a major impact in groundwater quality

Politècnica de Catalunya, Universitat

11

Reaction-based reactive transport modeling of Fe(III)  

Science Conference Proceedings (OSTI)

This research project (started Fall 2004) was funded by a grant to Argonne National Laboratory, The Pennsylvania State University, and The University of Alabama in the Integrative Studies Element of the NABIR Program (DE-FG04-ER63914/63915/63196). Dr. Eric Roden, formerly at The University of Alabama, is now at the University of Wisconsin, Madison. Our project focuses on the development of a mechanistic understanding and quantitative models of coupled Fe(III)/U(VI) reduction in FRC Area 2 sediments. This work builds on our previous studies of microbial Fe(III) and U(VI) reduction, and is directly aligned with the Scheibe et al. NABIR FRC Field Project at Area 2.

Kemner, K.M.; Kelly, S.D.; Burgos, Bill; Roden, Eric

2006-06-01T23:59:59.000Z

12

Development and feasibility of a waste package coupled reactive transport model (AREST-CT)  

Science Conference Proceedings (OSTI)

Most models that analyze the waste package and engineered barrier system (near-field) of an underground geologic repository assume constant boundary conditions at the waste form surface and constant chemical properties of the groundwater. These models are useful for preliminary modeling, iterative modeling to estimate uncertainties, and as a source for a total systems analysis. However, the chemical behavior of the system is a very important factor in the containment and release of radionuclides, and one needs to understand the underlying processes involved. Therefore, the authors are developing a model to couple the calculation of the chemical properties with the reactive transport which can be used to assess the near-field. This report describes the models being implemented and presents some simple analyses demonstrating the feasibility of the chemical and coupled transport models.

Engel, D.W.; McGrail, B.P.; Fort, J.A.; Roberts, J.S.

1994-05-01T23:59:59.000Z

13

A reaction-based paradigm to model reactive chemical transport in groundwater with general kinetic and equilibrium reactions  

Science Conference Proceedings (OSTI)

This paper presents a reaction-based water quality transport model in subsurface flow systems. Transport of chemical species with a variety of chemical and physical processes is mathematically described by M partial differential equations (PDEs). Decomposition via Gauss-Jordan column reduction of the reaction network transforms M species reactive transport equations into two sets of equations: a set of thermodynamic equilibrium equations representing NE equilibrium reactions and a set of reactive transport equations of M-NE kinetic-variables involving no equilibrium reactions (a kinetic-variable is a linear combination of species). The elimination of equilibrium reactions from reactive transport equations allows robust and efficient numerical integration. The model solves the PDEs of kinetic-variables rather than individual chemical species, which reduces the number of reactive transport equations and simplifies the reaction terms in the equations. A variety of numerical methods are investigated for solving the coupled transport and reaction equations. Simulation comparisons with exact solutions were performed to verify numerical accuracy and assess the effectiveness of various numerical strategies to deal with different application circumstances. Two validation examples involving simulations of uranium transport in soil columns are presented to evaluate the ability of the model to simulate reactive transport with complex reaction networks involving both kinetic and equilibrium reactions.

Zhang, Fan [ORNL; Yeh, Gour-Tsyh [University of Central Florida, Orlando; Parker, Jack C [ORNL; Brooks, Scott C [ORNL; Pace, Molly [ORNL; Kim, Young Jin [ORNL; Jardine, Philip M [ORNL; Watson, David B [ORNL

2007-01-01T23:59:59.000Z

14

Geophysical monitoring and reactive transport modeling of ureolytically-driven calcium carbonate precipitation  

SciTech Connect

Ureolytically-driven calcium carbonate precipitation is the basis for a promising in-situ remediation method for sequestration of divalent radionuclide and trace metal ions. It has also been proposed for use in geotechnical engineering for soil strengthening applications. Monitoring the occurrence, spatial distribution, and temporal evolution of calcium carbonate precipitation in the subsurface is critical for evaluating the performance of this technology and for developing the predictive models needed for engineering application. In this study, we conducted laboratory column experiments using natural sediment and groundwater to evaluate the utility of geophysical (complex resistivity and seismic) sensing methods, dynamic synchrotron x-ray computed tomography (micro-CT), and reactive transport modeling for tracking ureolytically-driven calcium carbonate precipitation processes under site relevant conditions. Reactive transport modeling with TOUGHREACT successfully simulated the changes of the major chemical components during urea hydrolysis. Even at the relatively low level of urea hydrolysis observed in the experiments, the simulations predicted an enhanced calcium carbonate precipitation rate that was 3-4 times greater than the baseline level. Reactive transport modeling results, geophysical monitoring data and micro-CT imaging correlated well with reaction processes validated by geochemical data. In particular, increases in ionic strength of the pore fluid during urea hydrolysis predicted by geochemical modeling were successfully captured by electrical conductivity measurements and confirmed by geochemical data. The low level of urea hydrolysis and calcium carbonate precipitation suggested by the model and geochemical data was corroborated by minor changes in seismic P-wave velocity measurements and micro-CT imaging; the latter provided direct evidence of sparsely distributed calcium carbonate precipitation. Ion exchange processes promoted through NH{sub 4}{sup +} production during urea hydrolysis were incorporated in the model and captured critical changes in the major metal species. The electrical phase increases were potentially due to ion exchange processes that modified charge structure at mineral/water interfaces. Our study revealed the potential of geophysical monitoring for geochemical changes during urea hydrolysis and the advantages of combining multiple approaches to understand complex biogeochemical processes in the subsurface.

Wu, Y.; Ajo-Franklin, J.B.; Spycher, N.; Hubbard, S.S.; Zhang, G.; Williams, K.H.; Taylor, J.; Fujita, Y.; Smith, R.

2011-07-15T23:59:59.000Z

15

Geophysical Monitoring and Reactive Transport Modeling of Ureolytically-Driven Calcium Carbonate Precipitation  

Science Conference Proceedings (OSTI)

Ureolytically-driven calcium carbonate precipitation is the basis for a promising in-situ remediation method for sequestration of divalent radionuclide and trace metal ions. It has also been proposed for use in geotechnical engineering for soil strengthening applications. Monitoring the occurrence, spatial distribution, and temporal evolution of calcium carbonate precipitation in the subsurface is critical for evaluating the performance of this technology and for developing the predictive models needed for engineering application. In this study, we conducted laboratory column experiments using natural sediment and groundwater to evaluate the utility of geophysical (complex resistivity and seismic) sensing methods, dynamic synchrotron x-ray computed tomography (micro-CT), and reactive transport modeling for tracking ureolytically-driven calcium carbonate precipitation processes under site relevant conditions. Reactive transport modeling with TOUGHREACT successfully simulated the changes of the major chemical components during urea hydrolysis. Even at the relatively low level of urea hydrolysis observed in the experiments, the simulations predicted an enhanced calcium carbonate precipitation rate that was 3-4 times greater than the baseline level. Reactive transport modeling results, geophysical monitoring data and micro-CT imaging correlated well with reaction processes validated by geochemical data. In particular, increases in ionic strength of the pore fluid during urea hydrolysis predicted by geochemical modeling were successfully captured by electrical conductivity measurements and confirmed by geochemical data. The low level of urea hydrolysis and calcium carbonate precipitation suggested by the model and geochemical data was corroborated by minor changes in seismic P-wave velocity measurements and micro-CT imaging; the latter provided direct evidence of sparsely distributed calcium carbonate precipitation. Ion exchange processes promoted through NH4+ production during urea hydrolysis were incorporated in the model and captured critical changes in the major metal species. The electrical phase increases were potentially due to ion exchange processes that modified charge structure at mineral/water interfaces. Our study revealed the potential of geophysical monitoring for geochemical changes during urea hydrolysis and the advantages of combining multiple approaches to understand complex biogeochemical processes in the subsurface.

Yuxin Wu; Jonathan B. Ajo-Franklin; Nicolas Spycher; Susan S. Hubbard; Guoxiang Zhang; Kenneth H. Williams; Joanna Taylor; Yoshiko Fujita; Robert Smith

2011-09-01T23:59:59.000Z

16

Variably Saturated Flow and Multicomponent Biogeochemical Reactive Transport Modeling of a Uranium Bioremediation Field Experiment  

Science Conference Proceedings (OSTI)

Field experiments at a former uranium mill tailings site have identified the potential for stimulating indigenous bacteria to catalyze the conversion of aqueous uranium in the +6 oxidation state to immobile solid-associated uranium in the +4 oxidation state. This effectively removes uranium from solution resulting in groundwater concentrations below actionable standards. Three-dimensional, coupled variably-saturated flow and biogeochemical reactive transport modeling of a 2008 in situ uranium bioremediation field experiment is used to better understand the interplay of transport rates and biogeochemical reaction rates that determine the location and magnitude of key reaction products. A comprehensive reaction network, developed largely through previous 1-D modeling studies, was used to simulate the impacts on uranium behavior of pulsed acetate amendment, seasonal water table variation, spatially-variable physical (hydraulic conductivity, porosity) and geochemical (reactive surface area) material properties. A principal challenge is the mechanistic representation of biologically-mediated terminal electron acceptor process (TEAP) reactions whose products significantly alter geochemical controls on uranium mobility through increases in pH, alkalinity, exchangeable cations, and highly reactive reduction products. In general, these simulations of the 2008 Big Rusty acetate biostimulation field experiment in Rifle, Colorado confirmed previously identified behaviors including (1) initial dominance by iron reducing bacteria that concomitantly reduce aqueous U(VI), (2) sulfate reducing bacteria that become dominant after {approx}30 days and outcompete iron reducers for the acetate electron donor, (3) continuing iron-reducer activity and U(VI) bioreduction during dominantly sulfate reducing conditions, and (4) lower apparent U(VI) removal from groundwater during dominantly sulfate reducing conditions. New knowledge on simultaneously active metal and sulfate reducers has been incorporated into the modeling. In this case, an initially small population of slow growing sulfate reducers is active from the initiation of biostimulation. Three-dimensional, variably saturated flow modeling was used to address impacts of a falling water table during acetate injection. These impacts included a significant reduction in aquifer saturated thickness and isolation of residual reactants and products, as well as unmitigated uranium, in the newly unsaturated vadose zone. High permeability sandy gravel structures resulted in locally high flow rates in the vicinity of injection wells that increased acetate dilution. In downgradient locations, these structures created preferential flow paths for acetate delivery that enhanced local zones of TEAP reactivity and subsidiary reactions. Conversely, smaller transport rates associated with the lower permeability lithofacies (e.g., fine) and vadose zone were shown to limit acetate access and reaction. Once accessed by acetate, however, these same zones limited subsequent acetate dilution and provided longer residence times that resulted in higher concentrations of TEAP products when terminal electron donors and acceptors were not limiting. Finally, facies-based porosity and reactive surface area variations were shown to affect aqueous uranium concentration distributions; however, the ranges were sufficiently small to preserve general trends. Large computer memory and high computational performance were required to simulate the detailed coupled process models for multiple biogeochemical components in highly resolved heterogeneous materials for the 110-day field experiment and 50 days of post-biostimulation behavior. In this case, a highly-scalable subsurface simulator operating on 128 processor cores for 12 hours was used to simulate each realization. An equivalent simulation without parallel processing would have taken 60 days, assuming sufficient memory was available.

Yabusaki, Steven B.; Fang, Yilin; Williams, Kenneth H.; Murray, Christopher J.; Ward, Anderson L.; Dayvault, Richard; Waichler, Scott R.; Newcomer, Darrell R.; Spane, Frank A.; Long, Philip E.

2011-11-01T23:59:59.000Z

17

Chombo-Crunch: Modeling Pore-Scale Reactive Transport in Carbon  

NLE Websites -- All DOE Office Websites (Extended Search)

Transient pH on calcite grains in capillary tube experiment. 1 billion grid points computed on 48K cores. 1 micron resolution. Transient pH on calcite grains in capillary tube experiment. 1 billion grid points computed on 48K cores. 1 micron resolution. Transient pH on calcite grains in capillary tube experiment. 1 billion grid points computed on 48K cores. 1 micron resolution. David Trebotich, Lawrence Berkeley National Laboratory Chombo-Crunch: Modeling Pore-Scale Reactive Transport in Carbon Sequestration PI Name: David Trebotich PI Email: treb@lbl.gov Institution: Lawrence Berkeley National Laboratory Allocation Program: INCITE Allocation Hours at ALCF: 80 Million Year: 2014 Research Domain: Earth Science Carbon sequestration, the process of capturing carbon dioxide (CO2) before it enters the atmosphere and transferring it into the earth, is a promising technique to help control greenhouse gas emissions. Researchers from the

18

Reactive transport modelling of the interaction of fission product ground contamination with alkaline and cementitious leachates  

Science Conference Proceedings (OSTI)

The fission products Cs-137 and Sr-90 are amongst the most common radionuclides occurring in ground contamination at the UK civil nuclear sites. Such contamination is often associated with alkaline liquids and the mobility of these fission products may be affected by these chemical conditions. Similar geochemical effects may also result from cementitious leachate associated with building foundations and the use of grouts to remediate ground contamination. The behaviour of fission products in these scenarios is a complex interaction of hydrogeological and geochemical processes. A suite of modelling tools have been developed to investigate the behaviour of a radioactive plume containing Cs and Sr. Firstly the effects of sorption due to cementitious groundwater is modelled using PHREEQC. This chemical model is then incorporated into PHAST for the 3-D reactive solute transport modeling. Results are presented for a generic scenario including features and processes that are likely to be relevant to a number of civil UK nuclear sites. Initial results show that modelling can be a very cost-effective means to study the complex hydrogeological and geochemical processes involved. Modelling can help predict the mobility of contaminants in a range of site end point scenarios, and in assessing the consequences of decommissioning activities. (authors)

Kwong, S.; Small, J. [Nexia Solutions Ltd, The British Technology Centre, Sellafield, Seascale, CA20 1PG (United Kingdom)

2007-07-01T23:59:59.000Z

19

Upscaling reactive transport in porous media : laboratory visualization and stochastic models  

E-Print Network (OSTI)

Solute transport models are essential tools for understanding and forecasting chemical concentrations in groundwater. Advection-dispersion based models can adequately predict spatial averages of conservative solute ...

Oates, Peter M. (Peter Michael), 1977-

2007-01-01T23:59:59.000Z

20

A reactive transport modeling approach to simulate biogeochemical processes in pore structures with pore-scale heterogeneities  

Science Conference Proceedings (OSTI)

Redox processes, including degradation of organic contaminants, are often controlled by microorganisms residing in natural porous media like soils or aquifers. These environments are characterized by heterogeneities at various scales which influence ... Keywords: Bioavailability, Biodegradation, Pore networks, Pore-scale heterogeneity, Reactive transport models, Spatial distributions

Mehdi Gharasoo; Florian Centler; Pierre Regnier; Hauke Harms; Martin Thullner

2012-04-01T23:59:59.000Z

Note: This page contains sample records for the topic "reactive transport models" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


21

The Development and Application of Reactive Transport Modeling Techniques to Study Radionuclide Migration at Yucca Mountain, NV  

SciTech Connect

Yucca Mountain, Nevada has been chosen as a possible site for the first high level radioactive waste repository in the United States. As part of the site investigation studies, we need to make scientifically rigorous estimations of radionuclide migration in the event of a repository breach. Performance assessment models used to make these estimations are computationally intensive. We have developed two reactive transport modeling techniques to simulate radionuclide transport at Yucca Mountain: (1) the selective coupling approach applied to the convection-dispersion-reaction (CDR) model and (2) a reactive stream tube approach (RST). These models were designed to capture the important processes that influence radionuclide migration while being computationally efficient. The conventional method of modeling reactive transport models is to solve a coupled set of multi-dimensional partial differential equations for the relevant chemical components in the system. We have developed an iterative solution technique, denoted the selective coupling method, that represents a versatile alternative to traditional uncoupled iterative techniques and the filly coupled global implicit method. We show that selective coupling results in computational and memory savings relative to these approaches. We develop RST as an alternative to the CDR method for solving large two- or three-dimensional reactive transport simulations for cases in which one is interested in predicting the flux across a specific control plane. In the RST method, the multidimensional problem is reduced to a series of one-dimensional transport simulations along streamlines. The key assumption with RST is that mixing at the control plane approximates the transverse dispersion between streamlines. We compare the CDR and RST approaches for several scenarios that are relevant to the Yucca Mountain Project. For example, we apply the CDR and RST approaches to model an ongoing field experiment called the Unsaturated Zone Transport Test.

Hari Selvi Viswanathan

1999-09-01T23:59:59.000Z

22

Reaction-Based Reactive Transport Modeling of Fe(III) and U(V) Reduction  

SciTech Connect

Our new research project (started Fall 2004) was funded by a grant to The Pennsylvania State University, University of Central Florida, and The University of Alabama in the Integrative Studies Element of the NABIR Program (DE-FG04-ER63914/63915/63196). Our previous NABIR project (DE-FG02-01ER63180/63181/63182, funded within the Biotransformation Element) focused on (1) microbial reduction of Fe(III) and U(VI) individually, and concomitantly in natural sediments, (2) Fe(III) oxide surface chemistry, specifically with respect to reactions with Fe(II) and U(VI), (3) the influence of humic substances on Fe(III) and U(VI) bioreduction, and on U(VI) complexation, and (4) the development of reaction-based reactive transport biogeochemical models to numerically simulate our experimental results. The new project focuses on the development of a mechanistic understanding and quantitative models of coupled Fe(III)/U(VI) reduction in FRC Area 2 sediments. This work builds on our previous studies of microbial Fe(III) and U(VI) reduction, and is directly aligned with the Scheibe et al. NABIR FRC Field Project at Area 2.

Burgos, William D.; Roden, Eric E.; Yeh, Gour-Tsyh

2005-06-01T23:59:59.000Z

23

Final Report Coupling in silico microbial models with reactive transport models to predict the fate of contaminants in the subsurface.  

Science Conference Proceedings (OSTI)

This project successfully accomplished its goal of coupling genome-scale metabolic models with hydrological and geochemical models to predict the activity of subsurface microorganisms during uranium bioremediation. Furthermore, it was demonstrated how this modeling approach can be used to develop new strategies to optimize bioremediation. The approach of coupling genome-scale metabolic models with reactive transport modeling is now well enough established that it has been adopted by other DOE investigators studying uranium bioremediation. Furthermore, the basic principles developed during our studies will be applicable to much broader investigations of microbial activities, not only for other types of bioremediation, but microbial metabolism in diversity of environments. This approach has the potential to make an important contribution to predicting the impact of environmental perturbations on the cycling of carbon and other biogeochemical cycles.

Lovley, Derek R.

2012-10-31T23:59:59.000Z

24

Coupled modeling of non-isothermal multiphase flow, solute transport and reactive chemistry in porous and fractured media: 1. Model Development and Validation  

E-Print Network (OSTI)

multiphase reactive transport, in Reactive transport in porousporous and fractured media under non-isothermal multiphaseporous and fractured media under non-isothermal multiphase

Xu, Tianfu; Pruess, Karsten

1998-01-01T23:59:59.000Z

25

Numerical Modeling of Coupled Variably-Saturated Fluid Flow and Reactive Transport with Fast and Slow Chemical Reactions  

SciTech Connect

The couplings among chemical reaction rates, advective and diffusive transport in fractured media or soils, and changes in hydraulic properties due to precipitation and dissolution within fractures and in rock matrix are important for both nuclear waste disposal and remediation of contaminated sites. This paper describes the development and application of LEHGC2.0, a mechanistically-based numerical model for simulation of coupled fluid flow and reactive chemical transport including both fast and slow reactions invariably saturated media. Theoretical bases and numerical implementations are summarized, and two example problems are demonstrated. The first example deals with the effect of precipitation-dissolution on fluid flow and matrix diffusion in a two-dimensional fractured media. Because of the precipitation and decreased diffusion of solute from the fracture into the matrix, retardation in the fractured medium is not as large as the case wherein interactions between chemical reactions and transport are not considered. The second example focuses on a complicated but realistic advective-dispersive-reactive transport problem. This example exemplifies the need for innovative numerical algorithms to solve problems involving stiff geochemical reactions.

LI, MING-HSU; SIEGEL, MALCOLM D.; YEH, GOUR-TSYH (GEORGE)

1999-09-20T23:59:59.000Z

26

Multiphase Reactive Transport modeling of Stable Isotope Fractionation of Infiltrating Unsaturated Zone Pore Water and Vapor Using TOUGHREACT  

Science Conference Proceedings (OSTI)

Numerical simulations of transport and isotope fractionation provide a method to quantitatively interpret vadose zone pore water stable isotope depth profiles based on soil properties, climatic conditions, and infiltration. We incorporate the temperature-dependent equilibration of stable isotopic species between water and water vapor, and their differing diffusive transport properties into the thermodynamic database of the reactive transport code TOUGHREACT. These simulations are used to illustrate the evolution of stable isotope profiles in semiarid regions where recharge during wet seasons disturbs the drying profile traditionally associated with vadose zone pore waters. Alternating wet and dry seasons lead to annual fluctuations in moisture content, capillary pressure, and stable isotope compositions in the vadose zone. Periodic infiltration models capture the effects of seasonal increases in precipitation and predict stable isotope profiles that are distinct from those observed under drying (zero infiltration) conditions. After infiltration, evaporation causes a shift to higher 18O and D values, which are preserved in the deeper pore waters. The magnitude of the isotopic composition shift preserved in deep vadose zone pore waters varies inversely with the rate of infiltration.

Singleton, Michael J.; Sonnenthal, Eric L.; Conrad, Mark E.; DePaolo, Donald J.

2003-08-28T23:59:59.000Z

27

REACTIVE TRANSPORT MODELING USING A PARALLEL FULLY-COUPLED SIMULATOR BASED ON PRECONDITIONED JACOBIAN-FREE NEWTON-KRYLOV  

SciTech Connect

Systems of multicomponent reactive transport in porous media that are large, highly nonlinear, and tightly coupled due to complex nonlinear reactions and strong solution-media interactions are often described by a system of coupled nonlinear partial differential algebraic equations (PDAEs). A preconditioned Jacobian-Free Newton-Krylov (JFNK) solution approach is applied to solve the PDAEs in a fully coupled, fully implicit manner. The advantage of the JFNK method is that it avoids explicitly computing and storing the Jacobian matrix during Newton nonlinear iterations for computational efficiency considerations. This solution approach is also enhanced by physics-based blocking preconditioning and multigrid algorithm for efficient inversion of preconditioners. Based on the solution approach, we have developed a reactive transport simulator named RAT. Numerical results are presented to demonstrate the efficiency and massive scalability of the simulator for reactive transport problems involving strong solution-mineral interactions and fast kinetics. It has been applied to study the highly nonlinearly coupled reactive transport system of a promising in situ environmental remediation that involves urea hydrolysis and calcium carbonate precipitation.

Luanjing Guo; Chuan Lu; Hai Huang; Derek R. Gaston

2012-06-01T23:59:59.000Z

28

An adaptive sparse-grid high-order stochastic collocation method for Bayesian inference in groundwater reactive transport modeling  

SciTech Connect

Although Bayesian analysis has become vital to the quantification of prediction uncertainty in groundwater modeling, its application has been hindered due to the computational cost associated with numerous model executions needed for exploring the posterior probability density function (PPDF) of model parameters. This is particularly the case when the PPDF is estimated using Markov Chain Monte Carlo (MCMC) sampling. In this study, we develop a new approach that improves computational efficiency of Bayesian inference by constructing a surrogate system based on an adaptive sparse-grid high-order stochastic collocation (aSG-hSC) method. Unlike previous works using first-order hierarchical basis, we utilize a compactly supported higher-order hierar- chical basis to construct the surrogate system, resulting in a significant reduction in the number of computational simulations required. In addition, we use hierarchical surplus as an error indi- cator to determine adaptive sparse grids. This allows local refinement in the uncertain domain and/or anisotropic detection with respect to the random model parameters, which further improves computational efficiency. Finally, we incorporate a global optimization technique and propose an iterative algorithm for building the surrogate system for the PPDF with multiple significant modes. Once the surrogate system is determined, the PPDF can be evaluated by sampling the surrogate system directly with very little computational cost. The developed method is evaluated first using a simple analytical density function with multiple modes and then using two synthetic groundwater reactive transport models. The groundwater models represent different levels of complexity; the first example involves coupled linear reactions and the second example simulates nonlinear ura- nium surface complexation. The results show that the aSG-hSC is an effective and efficient tool for Bayesian inference in groundwater modeling in comparison with conventional MCMC sim- ulations. The computational efficiency is expected to be more beneficial to more computational expensive groundwater problems.

Zhang, Guannan [ORNL; Webster, Clayton G [ORNL; Gunzburger, Max D [ORNL

2012-09-01T23:59:59.000Z

29

Using toughreact to model reactive fluid flow and geochemical transport in hydrothermal systems  

DOE Green Energy (OSTI)

The interaction between hydrothermal fluids and the rocks through which they migrate alters the earlier formed primary minerals and leads to the formation of secondary minerals, resulting in changes in the physical and chemical properties of the system. We have developed a comprehensive numerical simulator, TOUGHREACT, which considers nonisothermal multi-component chemical transport in both liquid and gas phases. A variety of subsurface thermo-physical-chemical processes is considered under a wide range of conditions of pressure, temperature, water saturation, and ionic strength. The code can be applied to problems in fundamental analysis of the hydrothermal systems and in the exploration of geothermal reservoirs including chemical evolution, mineral alteration, mineral scaling, changes of porosity and permeability, and mineral recovery from geothermal fluids.

Xu, Tianfu; Sonnenthal, Eric; Spycher, Nicolas; Pruess, Karsten

2003-07-31T23:59:59.000Z

30

Modeling of coupled heat transfer and reactive transport processesin porous media: Application to seepage studies at Yucca Mountain, Nevada  

SciTech Connect

When hot radioactive waste is placed in subsurface tunnels, a series of complex changes occurs in the surrounding medium. The water in the pore space of the medium undergoes vaporization and boiling. Subsequently, vapor migrates out of the matrix pore space, moving away from the tunnel through the permeable fracture network. This migration is propelled by buoyancy, by the increased vapor pressure caused by heating and boiling, and through local convection. In cooler regions, the vapor condenses on fracture walls, where it drains through the fracture network. Slow imbibition of water thereafter leads to gradual rewetting of the rock matrix. These thermal and hydrological processes also bring about chemical changes in the medium. Amorphous silica precipitates from boiling and evaporation, and calcite from heating and CO2 volatilization. The precipitation of amorphous silica, and to a much lesser extent calcite, results in long-term permeability reduction. Evaporative concentration also results in the precipitation of gypsum (or anhydrite), halite, fluorite and other salts. These evaporative minerals eventually redissolve after the boiling period is over, however, their precipitation results in a significant temporary decrease in permeability. Reduction of permeability is also associated with changes in fracture capillary characteristics. In short, the coupled thermal-hydrological-chemical (THC) processes dynamically alter the hydrological properties of the rock. A model based on the TOUGHREACT reactive transport software is presented here to investigate the impact of THC processes on flow near an emplacement tunnel at Yucca Mountain, Nevada. We show how transient changes in hydrological properties caused by THC processes often lead to local flow channeling and saturation increases above the tunnel. For models that include only permeability changes to fractures, such local flow channeling may lead to seepage relative to models where THC effects are ignored. However, coupled THC seepage models that include both permeability and capillary changes to fractures may not show this additional seepage.

Mukhopadhyay, Sumit; Sonnenthal, Eric L.; Spycher, Nicolas

2007-01-15T23:59:59.000Z

31

Modeling of coupled heat transfer and reactive transport processesin porous media: Application to seepage studies at Yucca Mountain, Nevada  

SciTech Connect

When hot radioactive waste is placed in subsurface tunnels, a series of complex changes occurs in the surrounding medium. The water in the pore space of the medium undergoes vaporization and boiling. Subsequently, vapor migrates out of the matrix pore space, moving away from the tunnel through the permeable fracture network. This migration is propelled by buoyancy, by the increased vapor pressure caused by heating and boiling, and through local convection. In cooler regions, the vapor condenses on fracture walls, where it drains through the fracture network. Slow imbibition of water thereafter leads to gradual rewetting of the rock matrix. These thermal and hydrological processes also bring about chemical changes in the medium. Amorphous silica precipitates from boiling and evaporation, and calcite from heating and CO{sub 2} volatilization. The precipitation of amorphous silica, and to a much lesser extent calcite, results in long-term permeability reduction. Evaporative concentration also results in the precipitation of gypsum (or anhydrite), halite, fluorite and other salts. These evaporative minerals eventually redissolve after the boiling period is over, however, their precipitation results in a significant temporary decrease in permeability. Reduction of permeability is also associated with changes in fracture capillary characteristics. In short, the coupled thermal-hydrological-chemical (THC) processes dynamically alter the hydrological properties of the rock. A model based on the TOUGHREACT reactive transport software is presented here to investigate the impact of THC processes on flow near an emplacement tunnel at Yucca Mountain, Nevada. We show how transient changes in hydrological properties caused by THC processes often lead to local flow channeling and saturation increases above the tunnel. For models that include only permeability changes to fractures, such local flow channeling may lead to seepage relative to models where THC effects are ignored. However, coupled THC seepage models that include both permeability and capillary changes to fractures may not show this additional seepage.

Mukhopadhyay, S.; Sonnenthal, E.L.; Spycher, N.

2007-01-15T23:59:59.000Z

32

Modeling reactive transport in deformable porous media using the theory of interacting continua.  

SciTech Connect

This report gives an overview of the work done as part of an Early Career LDRD aimed at modeling flow induced damage of materials involving chemical reactions, deformation of the porous matrix, and complex flow phenomena. The numerical formulation is motivated by a mixture theory or theory of interacting continua type approach to coupling the behavior of the fluid and the porous matrix. Results for the proposed method are presented for several engineering problems of interest including carbon dioxide sequestration, hydraulic fracturing, and energetic materials applications. This work is intended to create a general framework for flow induced damage that can be further developed in each of the particular areas addressed below. The results show both convincing proof of the methodologies potential and the need for further validation of the models developed.

Turner, Daniel Zack

2012-01-01T23:59:59.000Z

33

The importance of parameter variances, correlations lengths, and cross-correlations in reactive transport models: key considerations for assessing the need for microscale information  

SciTech Connect

A process-oriented modeling approach is implemented to examine the importance of parameter variances, correlation lengths, and especially cross-correlations in contaminant transport predictions over large scales. It is shown that the most important consideration is the correlation between flow rates and retardation processes (e.g., sorption, matrix diffusion) in the system. lf flow rates are negatively correlated with retardation factors in systems containing multiple flow pathways, then characterizing these negative correlation(s) may have more impact on reactive transport modeling than microscale information. Such negative correlations are expected in porous-media systems where permeability is negatively correlated with clay content and rock alteration (which are usually associated with increased sorption). Likewise, negative correlations are expected in fractured rocks where permeability is positively correlated with fracture apertures, which in turn are negatively correlated with sorption and matrix diffusion. Parameter variances and correlation lengths are also shown to have important effects on reactive transport predictions, but they are less important than parameter cross-correlations. Microscale information pertaining to contaminant transport has become more readily available as characterization methods and spectroscopic instrumentation have achieved lower detection limits, greater resolution, and better precision. Obtaining detailed mechanistic insights into contaminant-rock-water interactions is becoming a routine practice in characterizing reactive transport processes in groundwater systems (almost necessary for high-profile publications). Unfortunately, a quantitative link between microscale information and flow and transport parameter distributions or cross-correlations has not yet been established. One reason for this is that quantitative microscale information is difficult to obtain in complex, heterogeneous systems. So simple systems that lack the complexity and heterogeneity of real aquifer materials are often studied. Another is that instrumentation used to obtain microscale information often probes only one variable or family of variables at a time, so linkages to other variables must be inferred by indirect means from other lines of evidence. Despite these limitations, microscale information can be useful in the development and validation of reactive transport models. For example, knowledge of mineral phases that have strong affinities for contaminants can help in the development of cross-correlations between flow and sorption parameters via characterization of permeability and mineral distributions in aquifers. Likewise, microscale information on pore structures in low-permeability zones and contaminant penetration distances into these zones from higher-permeability zones (e.g., fractures) can provide valuable constraints on the representation of diffusive mass transfer processes between flowing porosity and secondary porosity. The prioritization of obtaining microscale information in any groundwater system can be informed by modeling exercises such as those conducted for this study.

Reimus, Paul W [Los Alamos National Laboratory

2010-12-08T23:59:59.000Z

34

Reactive transport in surface sediments I. Mexity and software quality  

Science Conference Proceedings (OSTI)

Analysis of three recent diagenetic model codes (OMEXDIA, CANDI and STEADYSED) revealed that codes have a rigid, static and problem-specific character, leaving little autonomy for the application user. The resulting lack of flexibility and extensibility, ... Keywords: early diagenesis, object-oriented design, problem-solving environment, reactive transport modelling, software quality assurance

Filip J. R. Meysman; Jack J. Middelburg; Peter M. J. Herman; Carlo H. R. Heip

2003-04-01T23:59:59.000Z

35

Numerical Simulation of the Transport of Chemically Reactive Species under Land- and Sea-Breeze Circulations  

Science Conference Proceedings (OSTI)

The characteristics of the transport of chemically reactive species under land- and sea-breeze (LSB) circulations are investigated using a detailed transport/chemistry model, which includes 84 gas-phase and 10 heterogeneous chemical reactions. ...

Toshihiro Kitada; Gregory R. Carmichael; Leonard K. Peters

1984-08-01T23:59:59.000Z

36

Fluid-rock interaction: A reactive transport approach  

SciTech Connect

Fluid-rock interaction (or water-rock interaction, as it was more commonly known) is a subject that has evolved considerably in its scope over the years. Initially its focus was primarily on interactions between subsurface fluids of various temperatures and mostly crystalline rocks, but the scope has broadened now to include fluid interaction with all forms of subsurface materials, whether they are unconsolidated or crystalline ('fluid-solid interaction' is perhaps less euphonious). Disciplines that previously carried their own distinct names, for example, basin diagenesis, early diagenesis, metamorphic petrology, reactive contaminant transport, chemical weathering, are now considered to fall under the broader rubric of fluid-rock interaction, although certainly some of the key research questions differ depending on the environment considered. Beyond the broadening of the environments considered in the study of fluid-rock interaction, the discipline has evolved in perhaps an even more important way. The study of water-rock interaction began by focusing on geochemical interactions in the absence of transport processes, although a few notable exceptions exist (Thompson 1959; Weare et al. 1976). Moreover, these analyses began by adopting a primarily thermodynamic approach, with the implicit or explicit assumption of equilibrium between the fluid and rock. As a result, these early models were fundamentally static rather than dynamic in nature. This all changed with the seminal papers by Helgeson and his co-workers (Helgeson 1968; Helgeson et al. 1969) wherein the concept of an irreversible reaction path was formally introduced into the geochemical literature. In addition to treating the reaction network as a dynamically evolving system, the Helgeson studies introduced an approach that allowed for the consideration of a multicomponent geochemical system, with multiple minerals and species appearing as both reactants and products, at least one of which could be irreversible. Helgeson's pioneering approach was given a more formal kinetic basis (including the introduction of real time rather than reaction progress as the independent variable) in subsequent studies (Lasaga 1981; Aagaard and Helgeson 1982; Lasaga 1984). The reaction path approach can be used to describe chemical processes in a batch or closed system (e.g., a laboratory beaker), but such systems are of limited interest in the Earth sciences where the driving force for most reactions is transport. Lichtner (1988) clarified the application of the reaction path models to water-rock interaction involving transport by demonstrating that they could be used to describe pure advective transport through porous media. By adopting a reference frame which followed the fluid packet as it moved through the medium, the reaction progress variable could be thought of as travel time instead. Multi-component reactive transport models that could treat any combination of transport and biogeochemical processes date back to the early 1980s. Berner and his students applied continuum reactive transport models to describe processes taking place during the early diagenesis of marine sediments (Berner 1980). Lichtner (1985) outlined much of the basic theory for a continuum model for multicomponent reactive transport. Yeh and Tripathi (1989) also presented the theoretical and numerical basis for the treatment of reactive contaminant transport. Steefel and Lasaga (1994) presented a reactive flow and transport model for nonisothermal, kinetically-controlled water-rock interaction and fracture sealing in hydrothermal systems based on simultaneous numerical solution of both reaction and transport This chapter begins with a review of the important transport processes that affect or even control fluid-rock interaction. This is followed by a general introduction to the governing equations for reactive transport, which are broadly applicable to both qualitative and quantitative interpretations of fluid-rock interactions. This framework is expanded through a discussion of specific topics that are the f

Steefel, C.; Maher, K.

2009-04-01T23:59:59.000Z

37

Upscaling of Long-Term U9VI) Desorption from Pore Scale Kinetics to Field-Scale Reactive Transport Models  

Science Conference Proceedings (OSTI)

Environmental systems exhibit a range of complexities which exist at a range of length and mass scales. Within the realm of radionuclide fate and transport, much work has been focused on understanding pore scale processes where complexity can be reduced to a simplified system. In describing larger scale behavior, the results from these simplified systems must be combined to create a theory of the whole. This process can be quite complex, and lead to models which lack transparency. The underlying assumption of this approach is that complex systems will exhibit complex behavior, requiring a complex system of equations to describe behavior. This assumption has never been tested. The goal of the experiments presented is to ask the question: Do increasingly complex systems show increasingly complex behavior? Three experimental tanks at the intermediate scale (Tank 1: 2.4m x 1.2m x 7.6cm, Tank 2: 2.4m x 0.61m x 7.6cm, Tank 3: 2.4m x 0.61m x 0.61m (LxHxW)) have been completed. These tanks were packed with various physical orientations of different particle sizes of a uranium contaminated sediment from a former uranium mill near Naturita, Colorado. Steady state water flow was induced across the tanks using constant head boundaries. Pore water was removed from within the flow domain through sampling ports/wells; effluent samples were also taken. Each sample was analyzed for a variety of analytes relating to the solubility and transport of uranium. Flow fields were characterized using inert tracers and direct measurements of pressure head. The results show that although there is a wide range of chemical variability within the flow domain of the tank, the effluent uranium behavior is simple enough to be described using a variety of conceptual models. Thus, although there is a wide range in variability caused by pore scale behaviors, these behaviors appear to be smoothed out as uranium is transported through the tank. This smoothing of uranium transport behavior transcends many of the physical and chemical heterogeneities added to the tank experiments.

Andy Miller

2009-01-25T23:59:59.000Z

38

Detailed characterization and preliminary adsorption model for materials for an intermediate-scale reactive-transport experiment  

SciTech Connect

An experiment involving migration of fluid and tracers (Li, Br, Ni) through a 6-m-high x 3-m-dia caisson Wedron 510 sand, is being carried out for Yucca Mountain Site Characterization Project. Sand`s surface chemistry of the sand was studied and a preliminary surface-complexation model of Ni adsorption formulated for transport calculations. XPS and leaching suggest that surface of the quartz sand is partially covered by thin layers of Fe-oxyhydroxide and Ca-Mg carbonate and by flakes of kaolinite. Ni adsorption by the sand is strongly pH-dependent, showing no adsorption at pH 5 and near-total adsorption at pH 7. Location of adsorption edge is independent of ionic strength and dissolved Ni concentration; it is shifted to slightly lower pH with higher pCO2 and to slightly higher pH by competition with Li. Diminished adsorption at alkiline pH with higher pCO2 implies formation of dissolved Ni-carbonato complexes. Ni adsorption edges for goethite and quartz, two components of the sand were also measured. Ni adsorption on pure quartz is only moderately pH-dependent and differs in shape and location from that of the sand, whereas Ni adsorption by goethite is strongly pH-dependent. A triple-layer surface-complexation model developed for goethite provides a good fit to the Ni-adsorption curve of the sand. Based on this model, the apparent surface area of the Fe-oxyhydroxide coating is estimated to be 560 m{sup 2}/g, compatible with its occurrence as amorphous Fe-oxyhydroxide. Potentiometric titrations on sand also differ from pure quartz and suggest that effective surface area of sand may be much greater than that measured by N{sub 2}-BET gas adsorption. Attempts to model the adsorption of bulk sand in terms of properties of pure end member components suggest that much of the sand surface is inert. Although the exact Ni adsorption mechanisms remain ambiguous, this preliminary adsorption model provides an initial set of parameters that can be used in transport calculations.

Ward, D.B.; Bryan, C.R. [New Mexico Univ., Albuquerque, NM (United States). Dept. of Earth and Planetary Sciences; Siegel, M.D. [Sandia National Labs., Albuquerque, NM (United States)

1994-12-31T23:59:59.000Z

39

Modeling and Simulation of Pore Scale Multiphase Fluid Flow and Reactive Transport in Fractured and Porous Media  

Science Conference Proceedings (OSTI)

In the subsurface fluids play a critical role by transporting dissolved minerals, colloids and contaminants (sometimes over long distances), by mediating dissolution and precipitation processes and enabling chemical transformations in solution and at mineral surfaces. Although the complex geometries of fracture apertures, fracture networks and pore spaces may make it difficult to accurately predict fluid flow in saturated (single-phase) subsurface systems, well developed methods are available. The simulation of multiphase fluid flow in the subsurface is much more challenging because of the large density and/or viscosity ratios found in important applications (water/air in the vadose zone, water/oil, water/gas, gas/oil and water/oil/gas in oil reservoirs, water/air/non-aqueous phase liquids (NAPL) in contaminated vadose zone systems and gas/molten rock in volcanic systems, for example). In addition, the complex behavior of fluid-fluid-solid contact lines, and its impact on dynamic contact angles, must also be taken into account, and coupled with the fluid flow. Pore network models and simple statistical physics based models such as the invasion percolation and diffusion-limited aggregation models have been used quite extensively. However, these models for multiphase fluid flow are based on simplified models for pore space geometries and simplified physics. Other methods such a lattice Boltzmann and lattice gas models, molecular dynamics, Monte Carlo methods, and particle methods such as dissipative particle dynamics and smoothed particle hydrodynamics are based more firmly on first principles, and they do not require simplified pore and/or fracture geometries. However, they are less (in some cases very much less) computationally efficient that pore network and statistical physics models. Recently a combination of continuum computation fluid dynamics, fluid-fluid interface tracking or capturing and simple models for the dependence of contact angles on fluid velocity at the contact line has been used to simulate multiphase fluid flow in fracture apertures, fracture networks and pore spaces. Fundamental conservation principles - conservation of momentum, and conservation of mass (or conservation of volume for incompressible fluids) and conservation of energy, as well as symmetries (Galilean invariance and isotropy) are central to the physics of fluids and the models used to simulate them. In molecular and mesoscale models observance of these conservation principles and symmetries at the microscopic level leads to macroscopic fluid dynamics that can be represented by the Navier Stokes equation. The remarkable fact that the flow of all simpe fluids, irrespective of their chemical nature, can be described by the Navier-Stokes equation is a result of these conservation principles and symmetries acting on the molecular level.

Paul Meakin; Alexandre Tartakovsky

2009-07-01T23:59:59.000Z

40

Using laboratory flow experiments and reactive chemical transport modeling for designing waterflooding of the Agua Fria Reservoir, Poza Rica-Altamira Field, Mexico  

SciTech Connect

Waterflooding for enhanced oil recovery requires that injected waters must be chemically compatible with connate reservoir waters, in order to avoid mineral dissolution-and-precipitation cycles that could seriously degrade formation permeability and injectivity. Formation plugging is a concern especially in reservoirs with a large content of carbonates, such as calcite and dolomite, as such minerals typically react rapidly with an aqueous phase, and have strongly temperature-dependent solubility. Clay swelling can also pose problems. During a preliminary waterflooding pilot project, the Poza Rica-Altamira oil field, bordering the Gulf coast in the eastern part of Mexico, experienced injectivity loss after five months of reinjection of formation waters into well AF-847 in 1999. Acidizing with HCl restored injectivity. We report on laboratory experiments and reactive chemistry modeling studies that were undertaken in preparation for long-term waterflooding at Agua Frma. Using analogous core plugs obtained from the same reservoir interval, laboratory coreflood experiments were conducted to examine sensitivity of mineral dissolution and precipitation effects to water composition. Native reservoir water, chemically altered waters, and distilled water were used, and temporal changes in core permeability, mineral abundances and aqueous concentrations of solutes were monitored. The experiments were simulated with the multi-phase, nonisothermal reactive transport code TOUGHREACT, and reasonable to good agreement was obtained for changes in solute concentrations. Clay swelling caused an additional impact on permeability behavior during coreflood experiments, whereas the modeled permeability depends exclusively on chemical processes. TOUGHREACT was then used for reservoir-scale simulation of injecting ambient-temperature water (30 C, 86 F) into a reservoir with initial temperature of 80 C (176 F). Untreated native reservoir water was found to cause serious porosity and permeability reduction due to calcite precipitation, which is promoted by the retrograde solubility of this mineral. Using treated water that performed well in the laboratory flow experiments was found to avoid excessive precipitation, and allowed injection to proceed.

Birkle, P.; Pruess, K.; Xu, T.; Figueroa, R.A. Hernandez; Lopez, M. Diaz; Lopez, E. Contreras

2008-10-01T23:59:59.000Z

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41

Reaction-Based Reactive Transport Modeling of Iron Reduction and Uranium Immobilization at Area 2 of the NABIR Field Research Center  

Science Conference Proceedings (OSTI)

This report summarizes research conducted in conjunction with a project entitled Reaction-Based Reactive Transport Modeling of Iron Reduction and Uranium Immobilization at Area 2 of the NABIR Field Research Center, which was funded through the Integrative Studies Element of the former NABIR Program (now the Environmental Remediation Sciences Program) within the Office of Biological and Environmental Research. Dr. William Burgos (The Pennsylvania State University) was the overall PI/PD for the project, which included Brian Dempsey (Penn State), Gour-Tsyh (George) Yeh (Central Florida University), and Eric Roden (formerly at The University of Alabama, now at the University of Wisconsin) as separately-funded co-PIs. The project focused on development of a mechanistic understanding and quantitative models of coupled Fe(III)/U(VI) reduction in FRC Area 2 sediments. The work builds on our previous studies of microbial Fe(III) and U(VI) reduction, and was directly aligned with the Scheibe et al. ORNL FRC Field Project at Area 2.

Burgos, W.D.

2009-09-02T23:59:59.000Z

42

Transportation Network Modeling in Passenger Transportation  

E-Print Network (OSTI)

. Summary & Future work 2 #12;NETPLAN Energy and Transportation Integration model A modeling frameworkTransportation Network Modeling in NETPLAN Passenger Transportation Venkat Krishnan Eirini;Outline 1. Introduction to NETPLAN 2. Transportation modeling- A review Freight Passenger 3. Developed

Daniels, Thomas E.

43

Using laboratory flow experiments and reactive chemical transport modeling for designing waterflooding of the Agua Fria Reservoir, Poza Rica-Altamira Field, Mexico  

E-Print Network (OSTI)

transport modeling of injection well scaling and acidizingrecovery program. U S A M Injection well Observation wellFig. 1Location of 5 injection wells and 18 monitoring wells

Birkle, P.

2009-01-01T23:59:59.000Z

44

A transport based one-dimensional perturbation code for reactivity calculations in metal systems  

SciTech Connect

A one-dimensional reactivity calculation code is developed using first order perturbation theory. The reactivity equation is based on the multi-group transport equation using the discrete ordinates method for angular dependence. In addition to the first order perturbation approximations, the reactivity code uses only the isotropic scattering data, but cross section libraries with higher order scattering data can still be used with this code. The reactivity code obtains all the flux, cross section, and geometry data from the standard interface files created by ONEDANT, a discrete ordinates transport code. Comparisons between calculated and experimental reactivities were done with the central reactivity worth data for Lady Godiva, a bare uranium metal assembly. Good agreement is found for isotopes that do not violate the assumptions in the first order approximation. In general for cases where there are large discrepancies, the discretized cross section data is not accurately representing certain resonance regions that coincide with dominant flux groups in the Godiva assembly. Comparing reactivities calculated with first order perturbation theory and a straight {Delta}k/k calculation shows agreement within 10% indicating the perturbation of the calculated fluxes is small enough for first order perturbation theory to be applicable in the modeled system. Computation time comparisons between reactivities calculated with first order perturbation theory and straight {Delta}k/k calculations indicate considerable time can be saved performing a calculation with a perturbation code particularly as the complexity of the modeled problems increase.

Wenz, T.R.

1995-02-01T23:59:59.000Z

45

Comparison of approaches for simulating reactive solute transport involving organic degradation reactions by multiple terminal electron acceptors  

Science Conference Proceedings (OSTI)

Reactive solute transport models are useful tools for analyzing complex geochemical behavior resulting from biodegradation of organic compounds by multiple terminal electron acceptors (TEAPs). The usual approach of simulating the reactions of multiple ... Keywords: biogeochemistry, groundwater, hydrogen, monod kinetics, thermodynamics

Gary P. Curtis

2003-04-01T23:59:59.000Z

46

STOMP-ECKEChem: An Engineering Perspective on Reactive Transport in Geologic Media  

Science Conference Proceedings (OSTI)

ECKEChem (Equilibrium, Conservation, Kinetic Equation Chemistry) is a reactive transport module for the STOMP suite of multifluid subsurface flow and transport simulators that was developed from an engineering perspective. STOMP comprises a suite of operational modes that are distinguished by the solved coupled conservation equations with capabilities for a variety of subsurface applications (e.g., environmental remediation and stewardship, geologic sequestration of greenhouse gases, gas hydrate production, and oil shale production). The ECKEChem module was designed to provide integrated reactive transport capabilities across the suite of STOMP simulator operational modes. The initial application for the ECKEChem module was in the simulation of the mineralization reactions that occurred with the injection of supercritical carbon dioxide into deep Columbia River basalt formations, where it was implemented in the STOMP-CO2 simulator. The STOMP-ECKEChem solution approach to modeling reactive transport in multifluid geologic media is founded on an engineering perspective: (1) sequential non-iterative coupling between the flow and reactive transport is sufficient, (2) reactive transport can be modeled by operator splitting with local geochemistry and global transport, (3) geochemistry can be expressed as a system of coupled nonlinear equilibrium, conservation and kinetic equations, (4) a limited number of kinetic equation forms are used in geochemical practice. This chapter describes the conceptual approach to converting a geochemical reaction network into a series of equilibrium, conservation and kinetic equations, the implementation of ECKEChem in STOMP, the numerical solution approach, and a demonstration of the simulator on a complex application involving desorption of uranium from contaminated field-textured sediments.

White, Mark D.; Fang, Yilin

2012-04-04T23:59:59.000Z

47

A comparison of results obtained with two subsurface non-isothermal multiphase reactive transport simulators, FADES-CORE and TOUGHREACT  

E-Print Network (OSTI)

saturated porous media with multiphase flow. FADES-CORE hasisothermal multiphase flow with reactive transport in porousmultiphase flow with multicomponent reactive transport in porous

Juncosa Rivera, Ricardo; Xu, Tianfu; Pruess, Karsten

2001-01-01T23:59:59.000Z

48

Rail-transportation modeling  

Science Conference Proceedings (OSTI)

Many different types of transportation models are used to model coal transportation by rail. To obtain realistic results, it is usually necessary to consider other modes in addition to rail and other commodities in addition to coal. For example, to know the potential bottlenecks on the rail system it is necessary to predict the total level of freight movement on the rail system. This requires modeling the movements of other commodities in addition to coal. To predict the levels of flows of both coal and non-coal commodities on the rail system, it is necessary to predict the share of total flows carried by rail. This requires accurate modeling of competing modes. To develop accurate rate models it is also necessary to have information on competing modes. This paper presents a collection of transportation models used to model the various aspects of coal transportation by rail and shows how they interact.

Tobin, R.L.

1982-01-01T23:59:59.000Z

49

Transport Model with Quasipions  

E-Print Network (OSTI)

We extend the normal transport model to include the medium effect on pions by treating them as quasiparticles. The property of the quasipion is determined using the delta-hole model. Modelling heavy-ion collisions at intermediate energies with the new transport equations, we find that it leads to an enhanced production of pions with low kinetic energies. This gives a plausible explanation for the observed enhancement of soft pions in the Bevalac experiments.

Xiong, L.; Ko, Che Ming; Koch, V.

1993-01-01T23:59:59.000Z

50

Developing a robust geochemical and reactive transport model to evaluate possible sources of arsenic at the CO2 sequestration natural analog site in Chimayo, New Mexico  

SciTech Connect

Migration of carbon dioxide (CO2) from deep storage formations into shallow drinking water aquifers is a possible system failure related to geologic CO2 sequestration. A CO2 leak may cause mineral precipitation/ dissolution reactions, changes in aqueous speciation, and alteration of pH and redox conditions leading to potential increases of trace metal concentrations above EPA National Primary Drinking Water Standards. In this study, the Chimayo site (NM) was examined for site-specific impacts of shallow groundwater interacting with CO2 from deep storage formations. Major ion and trace element chemistry for the site have been previously studied. This work focuses on arsenic (As), which is regulated by the EPA under the Safe Drinking Water Act and for which some wells in the Chimayo area have concentrations higher than the maximum contaminant level (MCL). Statistical analysis of the existing Chimayo groundwater data indicates that As is strongly correlated with trace metals U and Pb indicating that their source may be from the same deep subsurface water. Batch experiments and materials characterization, such as: X-ray diffraction (XRD), scanning electron microscopy (SEM), and synchrotron micro X-ray fluorescence (#2;-XRF), were used to identify As association with Fe-rich phases, such as clays or oxides, in the Chimayo sediments as the major factor controlling As fate in the subsurface. Batch laboratory experiments with Chimayo sediments and groundwater show that pH decreases as CO2 is introduced into the system and buffered by calcite. The introduction of CO2 causes an immediate increase in As solution concentration, which then decreases over time. A geochemical model was developed to simulate these batch experiments and successfully predicted the pH drop once CO2 was introduced into the experiment. In the model, sorption of As to illite, kaolinite and smectite through surface complexation proved to be the key reactions in simulating the drop in As concentration as a function of time in the batch experiments. Based on modeling, kaolinite precipitation is anticipated to occur during the experiment, which allows for additional sorption sites to form with time resulting in the slow decrease in As concentration. This mechanism can be viewed as trace metal scavenging due to sorption caused secondary mineral precipitation. Since deep geologic transport of these trace metals to the shallow subsurface by brine or CO2 intrusion is critical to assessing environmental impacts, the effective retardation of trace metal transport is an important parameter to estimate and it is dependent on multiple coupled reactions. At the field scale, As mobility is retarded due to the influence of sorption reactions, which can affect environmental performance assessment studies of a sequestration site.

Viswanathana, Hari; Daia, Zhenxue; Lopano, Christina; Keating, Elizabeth; Hakala, J. Alexandra; Scheckelc, Kirk G; Zhengd, Liange; Guthrie, George D.; Pawara, Rajesh

2012-01-01T23:59:59.000Z

51

Transport Properties for Combustion Modeling  

NLE Websites -- All DOE Office Websites (Extended Search)

Transport Properties for Combustion Modeling Title Transport Properties for Combustion Modeling Publication Type Journal Article Year of Publication 2011 Authors Brown, Nancy J.,...

52

Developing a robust geochemical and reactive transport model to evaluate possible sources of arsenic at the CO[subscript 2] sequestration natural analog site in Chimayo, New Mexico  

Science Conference Proceedings (OSTI)

Migration of carbon dioxide (CO{sub 2}) from deep storage formations into shallow drinking water aquifers is a possible system failure related to geologic CO{sub 2} sequestration. A CO{sub 2} leak may cause mineral precipitation/dissolution reactions, changes in aqueous speciation, and alteration of pH and redox conditions leading to potential increases of trace metal concentrations above EPA National Primary Drinking Water Standards. In this study, the Chimayo site (NM) was examined for site-specific impacts of shallow groundwater interacting with CO{sub 2} from deep storage formations. Major ion and trace element chemistry for the site have been previously studied. This work focuses on arsenic (As), which is regulated by the EPA under the Safe Drinking Water Act and for which some wells in the Chimayo area have concentrations higher than the maximum contaminant level (MCL). Statistical analysis of the existing Chimayo groundwater data indicates that As is strongly correlated with trace metals U and Pb indicating that their source may be from the same deep subsurface water. Batch experiments and materials characterization, such as: X-ray diffraction (XRD), scanning electron microscopy (SEM), and synchrotron micro X-ray fluorescence ({mu}-XRF), were used to identify As association with Fe-rich phases, such as clays or oxides, in the Chimayo sediments as the major factor controlling As fate in the subsurface. Batch laboratory experiments with Chimayo sediments and groundwater show that pH decreases as CO{sub 2} is introduced into the system and buffered by calcite. The introduction of CO{sub 2} causes an immediate increase in As solution concentration, which then decreases over time. A geochemical model was developed to simulate these batch experiments and successfully predicted the pH drop once CO{sub 2} was introduced into the experiment. In the model, sorption of As to illite, kaolinite and smectite through surface complexation proved to be the key reactions in simulating the drop in As concentration as a function of time in the batch experiments. Based on modeling, kaolinite precipitation is anticipated to occur during the experiment, which allows for additional sorption sites to form with time resulting in the slow decrease in As concentration. This mechanism can be viewed as trace metal 'scavenging' due to sorption caused secondary mineral precipitation. Since deep geologic transport of these trace metals to the shallow subsurface by brine or CO{sub 2} intrusion is critical to assessing environmental impacts, the effective retardation of trace metal transport is an important parameter to estimate and it is dependent on multiple coupled reactions. At the field scale, As mobility is retarded due to the influence of sorption reactions, which can affect environmental performance assessment studies of a sequestration site.

Viswanathan, Hari; Dai, Zhenxue; Lopano, Christina; Keating, Elizabeth; Hakala, J. Alexandra; Scheckel, Kirk G.; Zheng, Liange; Gutherie, George D.; Pawar, Rajesh (EPA); (LBNL); (LANL); (NETL)

2012-10-24T23:59:59.000Z

53

Mechanistic Reactive Burn Modeling of Solid Explosives  

SciTech Connect

This report describes a computational framework for reactive burn modeling of solid explosives and the development of a test case where physical mechanisms represent RDX or RDX-based materials. The report is a sequel to LA-13794-MS, ''A Unifying Framework for Hot Spots and the Ignition of Energetic Materials,'' where we proposed a new approach to the building of a general purpose model that captures the essential features of the three primary origins of hot-spot formation: void collapse, shear banding, friction. The purpose of the present report is to describe the continuing task of coupling the unifying hot-spot model to hydrodynamic calculations to develop a mechanistic reactive burn model. The key components of the coupling include energy localization, the growth of hot spots, overall hot-spot behavior, and a phase-averaged mixture equation of state (EOS) in a Mie-Grueneisen form. The nucleation and growth of locally heated regions is modeled by a phenomenological treatment as well as a statistical model based on an exponential size distribution. The Mie-Grueneisen form of the EOS is one of many possible choices and is not a critical selection for implementing the model. In this report, model calculations are limited to proof-of-concept illustrations for shock loading. Results include (1) shock ignition and growth-to-detonation, (2) double shock ignition, and (3) quenching and reignition. A comparative study of Pop-plots is discussed based on the statistical model.

Y.Horie; Y.Hamate; D.Greening

2003-04-01T23:59:59.000Z

54

Modeling of coupled heat transfer and reactive transport processes in porous media: Application to seepage studies at Yucca Mountain, Nevad a  

E-Print Network (OSTI)

Fractured Rock of Yucca Mountain, Nevada: Heterogeneity andfractured rocks of Yucca Mountain have been extensivelyHydrothermal Flow at Yucca Mountain, Part I: Modeling and

Mukhopadhyay, S.; Sonnenthal, E.L.; Spycher, N.

2008-01-01T23:59:59.000Z

55

Characterization of materials for a reactive transport model validation experiment: Interim report on the caisson experiment. Yucca Mountain Site Characterization Project  

SciTech Connect

Models used in performance assessment and site characterization activities related to nuclear waste disposal rely on simplified representations of solute/rock interactions, hydrologic flow field and the material properties of the rock layers surrounding the repository. A crucial element in the design of these models is the validity of these simplifying assumptions. An intermediate-scale experiment is being carried out at the Experimental Engineered Test Facility at Los Alamos Laboratory by the Los Alamos and Sandia National Laboratories to develop a strategy to validate key geochemical and hydrological assumptions in performance assessment models used by the Yucca Mountain Site Characterization Project.

Siegel, M.D.; Cheng, W.C. [Sandia National Labs., Albuquerque, NM (United States); Ward, D.B.; Bryan, C.R. [Univ. of New Mexico, Albuquerque, NM (United States). Dept. of Earth and Planetary Sciences

1995-08-01T23:59:59.000Z

56

A sequential partly iterative approach for multicomponent reactive transport with CORE2D  

SciTech Connect

CORE{sup 2D} V4 is a finite element code for modeling partly or fully saturated water flow, heat transport and multicomponent reactive solute transport under both local chemical equilibrium and kinetic conditions. It can handle coupled microbial processes and geochemical reactions such as acid-base, aqueous complexation, redox, mineral dissolution/precipitation, gas dissolution/exsolution, ion exchange, sorption via linear and nonlinear isotherms, sorption via surface complexation. Hydraulic parameters may change due to mineral precipitation/dissolution reactions. Coupled transport and chemical equations are solved by using sequential iterative approaches. A sequential partly-iterative approach (SPIA) is presented which improves the accuracy of the traditional sequential noniterative approach (SNIA) and is more efficient than the general sequential iterative approach (SIA). While SNIA leads to a substantial saving of computing time, it introduces numerical errors which are especially large for cation exchange reactions. SPIA improves the efficiency of SIA because the iteration between transport and chemical equations is only performed in nodes with a large mass transfer between solid and liquid phases. The efficiency and accuracy of SPIA are compared to those of SIA and SNIA using synthetic examples and a case study of reactive transport through the Llobregat Delta aquitard in Spain. SPIA is found to be as accurate as SIA while requiring significantly less CPU time. In addition, SPIA is much more accurate than SNIA with only a minor increase in computing time. A further enhancement of the efficiency of SPIA is achieved by improving the efficiency of the Newton-Raphson method used for solving chemical equations. Such an improvement is obtained by working with increments of log-concentrations and ignoring the terms of the Jacobian matrix containing derivatives of activity coefficients. A proof is given for the symmetry and non-singularity of the Jacobian matrix. Numerical analyses performed with synthetic examples confirm that these modifications improve the efficiency and convergence of the iterative algorithm.

Samper, J.; Xu, T.; Yang, C.

2008-11-01T23:59:59.000Z

57

Transport Properties for Combustion Modeling  

E-Print Network (OSTI)

a critical role in combustion processes just as chemicalparameters are essential for combustion modeling; molecularwith Application to Combustion. Transport Theor Stat 2003;

Brown, N.J.

2010-01-01T23:59:59.000Z

58

PFLOTRAN: Reactive Flow & Transport Code for Use on Laptops to Leadership-Class Supercomputers  

SciTech Connect

PFLOTRAN, a next-generation reactive flow and transport code for modeling subsurface processes, has been designed from the ground up to run efficiently on machines ranging from leadership-class supercomputers to laptops. Based on an object-oriented design, the code is easily extensible to incorporate additional processes. It can interface seamlessly with Fortran 9X, C and C++ codes. Domain decomposition parallelism is employed, with the PETSc parallel framework used to manage parallel solvers, data structures and communication. Features of the code include a modular input file, implementation of high-performance I/O using parallel HDF5, ability to perform multiple realization simulations with multiple processors per realization in a seamless manner, and multiple modes for multiphase flow and multicomponent geochemical transport. Chemical reactions currently implemented in the code include homogeneous aqueous complexing reactions and heterogeneous mineral precipitation/dissolution, ion exchange, surface complexation and a multirate kinetic sorption model. PFLOTRAN has demonstrated petascale performance using 2{sup 17} processor cores with over 2 billion degrees of freedom. Accomplishments achieved to date include applications to the Hanford 300 Area and modeling CO{sub 2} sequestration in deep geologic formations.

Hammond, Glenn E.; Lichtner, Peter C.; Lu, Chuan; Mills, Richard T.

2012-04-18T23:59:59.000Z

59

Reactive burn models and ignition & growth concept  

SciTech Connect

Plastic-bonded explosives are heterogeneous materials. Experimentally, shock initiation is sensitive to small amounts of porosity, due to the formation of hot spots (small localized regions of high temperature). This leads to the Ignition and Growth concept, introduced by Lee and Tarver in 1980, as the basis for reactive burn models. A homogeneized burn rate needs to account for three mesoscale physical effects (i) the density of burnt hot spots, which depends on the lead shock strength; (ii) the growth of the burn fronts triggered by hot spots, which depends on the local deflagration speed; (iii) a geometric factor that accounts for the overlap of deflagration wavelets from adjacent hot spots. These effects can be combined and the burn model defined by specifying the reaction progress variable {lambda}(t) as a function of a dimensionless reaction length {tau}{sub hs}(t)/{ell}{sub hs}, rather than by xpecifying an explicit burn rate. The length scale {ell}{sub hs} is the average distance between hot spots, which is proportional to [N{sub hs}(P{sub s})]{sup -1/3}, where N{sub hs} is the number density of hot spots activated by the lead shock. The reaction length {tau}{sub hs}(t) = {line_integral}{sub 0}{sup t} D(P(t'))dt' is the distance the burn front propagates from a single hot spot, where D is the deflagration speed and t is the time since the shock arrival. A key implementation issue is how to determine the lead shock strength in conjunction with a shock capturing scheme. They have developed a robust algorithm for this purpose based on the Hugoniot jump condition for the energy. The algorithm utilizes the time dependence of density, pressure and energy within each cell. The method is independent of the numerical dissipation used for shock capturing. It is local and can be used in one or more space dimensions. The burn model has a small number of parameters which can be calibrated to fit velocity gauge data from shock initiation experiments.

Menikoff, Ralph S [Los Alamos National Laboratory; Shaw, Milton S [Los Alamos National Laboratory

2010-01-01T23:59:59.000Z

60

Release of aged contaminants from weathered sediments: Effects of sorbate speciation on scaling of reactive transport  

Science Conference Proceedings (OSTI)

Hanford sediments impacted by hyperalkaline high level radioactive waste have undergone incongruent silicate mineral weathering concurrent with contaminant uptake. In this project, we studied the impact of background pore water (BPW) on strontium, cesium and iodine desorption and transport in Hanford sediments that were experimentally weathered by contact with simulated hyperalkaline tank waste leachate (STWL) solutions. Using those lab-weathered Hanford sediments (HS) and model precipitates formed during nucleation from homogeneous STWL solutions (HN), we (i) provided thorough characterization of reaction products over a matrix of field-relevant gradients in contaminant concentration, partial pressure of carbon dioxide, and reaction time; (ii) improved molecular-scale understanding of how sorbate speciation controls contaminant desorption from weathered sediments upon removal of caustic sources; and (iii) developed a mechanistic, predictive model of meso- to field-scale contaminant reactive transport under these conditions. In this final report, we provide detailed descriptions of our results from this three-year study, completed in 2012 following a one-year no cost extension.

Chorover, Jon; Perdrial, Nico; Mueller, Karl; Strepka, Caleb; Oƒ ƒ ‚ ¢ƒ ‚ ‚ € ƒ ‚ ‚ ™ Day, Peggy; Rivera, Nelson; Um, Wooyong; Chang, Hyun-Shik; Steefel, Carl; Thompson, Aaron

2012-11-05T23:59:59.000Z

Note: This page contains sample records for the topic "reactive transport models" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


61

A Three-Dimensional Level Set Simulation of Coupled Reactive Transport and Precipitation/Dissolution  

Science Conference Proceedings (OSTI)

Direct simulation of reactive transport in porous media is challenging due to the difficulty of tracking the dynamics of evolving solid-fluid interfaces. To meet this challenge, a level set method for capturing interface evolution due to dissolution and/or precipitation has been integrated into the standard grid-based finite-difference approach for simulating flow and transport in complex geometries. Based on the level set description of the interface geometry, Chorins projection method was modified to approximately satisfy the nonslip boundary condition at the grain surface, and a sharp interface methodwas developed for calculating the concentration field near the grain surface in the presence of surface reaction. Compared with the pixel representations of the interface used in other methods, the sub-grid representation using level set method offers significantly improved accuracy and efficiency. The advantage of the method is demonstrated in a systematic investigation of precipitation/dissolution in a simple three dimensional pore-throat with varying throat apertures. The simulation was first validated in a grid-refinement study. The effects of flow conditions, reaction rates and three-dimensional geometries are explored both qualitatively and quantitatively. The permeability-porosity relationship calculated from simulations is compared with Carman-Kozeny constitutive models to illustrate the limited capability of these empirical models, which are based on simplified pore-scale geometries and conditions.

Xiaoyi Li; Hai Huang; Paul Meakin

2010-06-01T23:59:59.000Z

62

Transportation Analysis, Modeling, and Simulation (TAMS) Application  

E-Print Network (OSTI)

Transportation Analysis, Modeling, and Simulation (TAMS) Application Center for Transportation Passenger Flows Supply Chain Efficiency Transportation: Energy Environment Safety Security Vehicle Technologies T he Center for Transportation Analysis (CTA) TAMS application is a web-based tool that supports

63

TOUGHREACT Version 2.0: A simulator for subsurface reactive transport under non-isothermal multiphase flow conditions  

Science Conference Proceedings (OSTI)

TOUGHREACT is a numerical simulation program for chemically reactive non-isothermal flows of multiphase fluids in porous and fractured media, and was developed by introducing reactive chemistry into the multiphase fluid and heat flow simulator TOUGH2 ... Keywords: CO2 geological storage, Environmental remediation, Multi-phase flow, Nuclear waste geological disposal, Reactive transport, TOUGHREACT

Tianfu Xu; Nicolas Spycher; Eric Sonnenthal; Guoxiang Zhang; Liange Zheng; Karsten Pruess

2011-06-01T23:59:59.000Z

64

Modeling and Verification of Reactive Systems using Rebeca  

Science Conference Proceedings (OSTI)

Actor-based modeling has been successfully applied to the representation of concurrent and distributed systems. Besides having an appropriate and efficient way for modeling these systems, one needs a formal verification approach for ensuring their correctness. ... Keywords: actor model, compositional verification, model checking, property preserving abstraction, reactive systems

Marjan Sirjani; Ali Movaghar; Amin Shali; Frank S. de Boer

2004-12-01T23:59:59.000Z

65

Development of a model for reactive emissions from industrial stacks  

Science Conference Proceedings (OSTI)

We have developed a model, CAPAS, capable of estimating short-term concentrations of primary and secondary pollutants resulting from point source emissions. The model is designed to simulate the complex interaction of plume dispersion and non-linear ... Keywords: Air pollutants, Dispersion models, Non-linear chemistry, Plume reactivity, Stiff solvers

Luis E. Olcese; Beatriz M. Toselli

2005-10-01T23:59:59.000Z

66

Predictive modeling of reactive wetting and metal joining.  

SciTech Connect

The performance, reproducibility and reliability of metal joints are complex functions of the detailed history of physical processes involved in their creation. Prediction and control of these processes constitutes an intrinsically challenging multi-physics problem involving heating and melting a metal alloy and reactive wetting. Understanding this process requires coupling strong molecularscale chemistry at the interface with microscopic (diffusion) and macroscopic mass transport (flow) inside the liquid followed by subsequent cooling and solidification of the new metal mixture. The final joint displays compositional heterogeneity and its resulting microstructure largely determines the success or failure of the entire component. At present there exists no computational tool at Sandia that can predict the formation and success of a braze joint, as current capabilities lack the ability to capture surface/interface reactions and their effect on interface properties. This situation precludes us from implementing a proactive strategy to deal with joining problems. Here, we describe what is needed to arrive at a predictive modeling and simulation capability for multicomponent metals with complicated phase diagrams for melting and solidification, incorporating dissolutive and composition-dependent wetting.

van Swol, Frank B.

2013-09-01T23:59:59.000Z

67

Final Project Report: Release of aged contaminants from weathered sediments: Effects of sorbate speciation on scaling of reactive transport  

SciTech Connect

Hanford sediments impacted by hyperalkaline high level radioactive waste have undergone incongruent silicate mineral weathering concurrent with contaminant uptake. In this project, we studied the impact of background pore water (BPW) on strontium, cesium and iodine desorption and transport in Hanford sediments that were experimentally weathered by contact with simulated hyperalkaline tank waste leachate (STWL) solutions. Using those lab-weathered Hanford sediments (HS) and model precipitates formed during nucleation from homogeneous STWL solutions (HN), we (i) provided detailed characterization of reaction products over a matrix of field-relevant gradients in contaminant concentration, PCO2, and reaction time; (ii) improved molecular-scale understanding of how sorbate speciation controls contaminant desorption from weathered sediments upon removal of caustic sources; and (iii) developed a mechanistic, predictive model of meso- to field-scale contaminant reactive transport under these conditions.

Jon Chorover, University of Arizona; Peggy O'‚ € ‚ ™ Day, University of California, Merced; Karl Mueller, Penn State University; Wooyong Um, Pacific Northwest National Laboratory; Carl Steefel, Lawrence Berkeley National Laboratory

2012-10-01T23:59:59.000Z

68

TOUGHREACT: a new code of the TOUGH Family for Non-Isothermal multiphase reactive geochemical transport in variably saturated geologic media  

E-Print Network (OSTI)

multiphase flow, solute transport and reactive chemistry in porousmultiphase fluid flow, mass transport and chemical reactions, (2) we consider not only porous

Xu, Tianfu; Sonnenthal, Eric; Spycher, Nicolas; Pruess, Karsten

2003-01-01T23:59:59.000Z

69

Transport Properties for Combustion Modeling  

E-Print Network (OSTI)

PRACTICE FOR CALCULATING TRANSPORT PROPERTIES V. 1. T HEcases; (4) performing more transport property measurementsFOR THE CALCULATION OF TRANSPORT PROPERTIES: III. EVALUATION

Brown, N.J.

2010-01-01T23:59:59.000Z

70

Subsurface Transport Over Reactive Multiphases (STORM): A general, coupled, nonisothermal multiphase flow, reactive transport, and porous medium alteration simulator, Version 2 user's guide  

Science Conference Proceedings (OSTI)

The Hanford Site, in southeastern Washington State, has been used extensively to produce nuclear materials for the US strategic defense arsenal by the Department of Energy (DOE) and its predecessors, the US Atomic Energy Commission and the US Energy Research and Development Administration. A large inventory of radioactive and mixed waste has accumulated in 177 buried single- and double shell tanks. Liquid waste recovered from the tanks will be pretreated to separate the low-activity fraction from the high-level and transuranic wastes. Vitrification is the leading option for immobilization of these wastes, expected to produce approximately 550,000 metric tons of Low Activity Waste (LAW) glass. This total tonnage, based on nominal Na{sub 2}O oxide loading of 20% by weight, is destined for disposal in a near-surface facility. Before disposal of the immobilized waste can proceed, the DOE must approve a performance assessment, a document that described the impacts, if any, of the disposal facility on public health and environmental resources. Studies have shown that release rates of radionuclides from the glass waste form by reaction with water determine the impacts of the disposal action more than any other independent parameter. This report describes the latest accomplishments in the development of a computational tool, Subsurface Transport Over Reactive Multiphases (STORM), Version 2, a general, coupled non-isothermal multiphase flow and reactive transport simulator. The underlying mathematics in STORM describe the rate of change of the solute concentrations of pore water in a variably saturated, non-isothermal porous medium, and the alteration of waste forms, packaging materials, backfill, and host rocks.

DH Bacon; MD White; BP McGrail

2000-03-07T23:59:59.000Z

71

Model Recovery Procedure for Response to a Radiological Transportation...  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

for Response to a Radiological Transportation Incident Model Recovery Procedure for Response to a Radiological Transportation Incident This Transportation Emergency...

72

TOUGHREACT User's Guide: A Simulation Program for Non-isothermal Multiphase Reactive geochemical Transport in Variable Saturated Geologic Media  

DOE Green Energy (OSTI)

Coupled modeling of subsurface multiphase fluid and heat flow, solute transport and chemical reactions can be used for the assessment of mineral alteration in hydrothermal systems, waste disposal sites, acid mine drainage remediation, contaminant transport, and groundwater quality. A comprehensive non-isothermal multi-component reactive fluid flow and geochemical transport simulator, TOUGHREACT, has been developed. A wide range of subsurface thermo-physical-chemical processes is considered under various thermohydrological and geochemical conditions of pressure, temperature, water saturation, and ionic strength. The program can be applied to one-, two- or three-dimensional porous and fractured media with physical and chemical heterogeneity. The model can accommodate any number of chemical species present in liquid, gas and solid phases. A variety of equilibrium chemical reactions are considered, such as aqueous complexation, gas dissolution/exsolution, and cation exchange. Mineral dissolution/precipitation can proceed either subject to local equilibrium or kinetic conditions. Changes in porosity and permeability due to mineral dissolution and precipitation can be considered. Linear adsorption and decay can be included. For the purpose of future extensions, surface complexation by double layer model is coded in the program. Xu and Pruess (1998) developed a first version of a non-isothermal reactive geochemical transport model, TOUGHREACT, by introducing reactive geochemistry into the framework of the existing multi-phase fluid and heat flow code TOUGH2 (Pruess, 1991). Xu, Pruess, and their colleagues have applied the program to a variety of problems such as: (1) supergene copper enrichment (Xu et al, 2001), (2) caprock mineral alteration in a hydrothermal system (Xu and Pruess, 2001a), and (3) mineral trapping for CO{sub 2} disposal in deep saline aquifers (Xu et al, 2003b and 2004a). For modeling the coupled thermal, hydrological, and chemical processes during heater tests at proposed nuclear waste disposal site at Yucca Mountain (Nevada), Sonnenthal and Spycher (2000) and Spycher et al. (2003) enhanced TOUGHREACT on (1) high temperature geochemistry, (2) mineral reactive surface area calculations, and (3) porosity and permeability changes due to mineral alteration. On the other hand, Pruess et al. (1999) updated the TOUGH2 simulator to TOUGH2 V2. The present version of TOUGHREACT was developed by introducing the work of Sonnenthal and Spycher (2000) to the original work of Xu and Pruess (1998), and by replacing TOUGH2 (Pruess, 1991) by TOUGH2 V2 (Pruess et al, 1999). The TOUGHREACT program makes use of ''self-documenting'' features. It is distributed with a number of input data files for sample problems. Besides providing benchmarks for proper code installation, these can serve as self-teaching tutorial in the use of TOUGHREACT, and they provide templates to help jump-start new applications. The fluid and heat flow part of TOUGHREACT is derived from TOUGH2 V2, so in addition to the current manual, users must have manual of the TOUGH2 V2 (Pruess et al., 1999). The present version of TOUGHREACT provides the following different TOUGH2 fluid property or ''EOS'' (equation-of-state) modules: (1) EOS1 for water, or two waters with typical applications to hydrothermal problems, (2) EOS2 for multiphase mixtures of water and CO{sub 2} also with typical applications to hydrothermal problems, (3) EOS3 for multiphase mixtures of water and air with typical applications to vadose zone and nuclear waste disposal problems, (4) EOS4 that has the same capabilities as EOS3 but with vapor pressure lowering effects due to capillary pressure, (5) EOS9 for single phase water (Richards. equation) with typical applications to ambient reactive geochemical transport problems, (6) ECO2 for multiphase mixtures of water, CO{sub 2} and NaCl with typical applications to CO{sub 2} disposal in deep brine aquifers.

Xu, Tianfu; Sonnenthal, Eric; Spycher, Nicolas; Pruess, Karsten

2004-05-24T23:59:59.000Z

73

Transportation Sector Module 2003, Model Documentation  

Reports and Publications (EIA)

Documents the objectives, analytical approach and development of the National Energy Modeling System (NEMS) Transportation Model (TRAN). The report catalogues and describes the model assumptions, computational methodology, parameter estimation techniques, model source code, and forecast results generated by the model.

John Maples

2003-02-01T23:59:59.000Z

74

Transportation Sector Module 2009, Model Documentation  

Reports and Publications (EIA)

Documents the objectives, analytical approach and development of the National Energy Modeling System (NEMS) Transportation Model (TRAN). The report catalogues and describes the model assumptions, computational methodology, parameter estimation techniques, model source code, and forecast results generated by the model.

John Maples

2009-06-02T23:59:59.000Z

75

Transportation Sector Module 2006, Model Documentation  

Reports and Publications (EIA)

Documents the objectives, analytical approach and development of the National Energy Modeling System (NEMS) Transportation Model (TRAN). The report catalogues and describes the model assumptions, computational methodology, parameter estimation techniques, model source code, and forecast results generated by the model.

John Maples

2006-09-01T23:59:59.000Z

76

Transportation Sector Module 2007, Model Documentation  

Reports and Publications (EIA)

Documents the objectives, analytical approach and development of the National Energy Modeling System (NEMS) Transportation Model (TRAN). The report catalogues and describes the model assumptions, computational methodology, parameter estimation techniques, model source code, and forecast results generated by the model.

John Maples

2007-05-09T23:59:59.000Z

77

Transportation Sector Module 2002, Model Documentation  

Reports and Publications (EIA)

Documents the objectives, analytical approach and development of the National Energy Modeling System (NEMS) Transportation Model (TRAN). The report catalogues and describes the model assumptions, computational methodology, parameter estimation techniques, model source code, and forecast results generated by the model.

John Maples

2002-05-01T23:59:59.000Z

78

Transportation Sector Module 2001, Model Documentation  

Reports and Publications (EIA)

Documents the objectives, analytical approach and development of the National Energy Modeling System (NEMS) Transportation Model (TRAN). The report catalogues and describes the model assumptions, computational methodology, parameter estimation techniques, model source code, and forecast results generated by the model.

John Maples

2001-02-01T23:59:59.000Z

79

Transportation Sector Module 2004, Model Documentation  

Reports and Publications (EIA)

Documents the objectives, analytical approach and development of the National Energy Modeling System (NEMS) Transportation Model (TRAN). The report catalogues and describes the model assumptions, computational methodology, parameter estimation techniques, model source code, and forecast results generated by the model.

John Maples

2004-03-01T23:59:59.000Z

80

Transportation Sector Module 2005, Model Documentation  

Reports and Publications (EIA)

Documents the objectives, analytical approach and development of the National Energy Modeling System (NEMS) Transportation Model (TRAN). The report catalogues and describes the model assumptions, computational methodology, parameter estimation techniques, model source code, and forecast results generated by the model.

John Maples

2005-06-01T23:59:59.000Z

Note: This page contains sample records for the topic "reactive transport models" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


81

Transportation Sector Module 2008, Model Documentation  

Reports and Publications (EIA)

Documents the objectives, analytical approach and development of the National Energy Modeling System (NEMS) Transportation Model (TRAN). The report catalogues and describes the model assumptions, computational methodology, parameter estimation techniques, model source code, and forecast results generated by the model.

John Maples

2008-11-04T23:59:59.000Z

82

Upscaling Reaction Rate Laws In Geochemical Reactive Transport Using Pore-Scale Network Models Dmitri Kavetski1,2,#, Catherine A. Peters1,$, Michael A. Celia1 and Brent Lindquist3  

E-Print Network (OSTI)

, Rutile, Pyrite GY BR Q Pore space Chemical Reactions and Kinetic Rate Laws Primary interest: acid geosequestration studies *aquifer remediation *nuclear waste disposal *other applications Reactive processes occur and examines whether reaction rates applicable at the pore-scale, O(10-100m), are realistic at larger continuum

Peters, Catherine A.

83

Modeling Routing Overhead Generated by Wireless Reactive Routing Protocols  

E-Print Network (OSTI)

In this paper, we have modeled the routing over- head generated by three reactive routing protocols; Ad-hoc On-demand Distance Vector (AODV), Dynamic Source Routing (DSR) and DYnamic MANET On-deman (DYMO). Routing performed by reactive protocols consists of two phases; route discovery and route maintenance. Total cost paid by a protocol for efficient routing is sum of the cost paid in the form of energy consumed and time spent. These protocols majorly focus on the optimization performed by expanding ring search algorithm to control the flooding generated by the mechanism of blind flooding. So, we have modeled the energy consumed and time spent per packet both for route discovery and route maintenance. The proposed framework is evaluated in NS-2 to compare performance of the chosen routing protocols.

Javaid, Nadeem; Javaid, Akmal; Malik, Shahzad A

2011-01-01T23:59:59.000Z

84

Scalability Modeling For Deterministic Particle Transport Solvers  

Science Conference Proceedings (OSTI)

In this paper, we propose a new parallel solver for the large-scale 3D neutron transport problems used in nuclear reactor simulations. Modern large-memory computers have made possible direct application of transport methods to large-scale computational ... Keywords: method of characteristics, performance model, scalability analysis, transport theory

Mohamed Dahmani; Robert Roy

2006-11-01T23:59:59.000Z

85

Reactive-Transport Simulation of Phosphorus in the Sewage Plume at the  

E-Print Network (OSTI)

to develop the base-case and revised models was PHAST (Parkhurst and others, 1995; Parkhurst and Kipp, 2002). PHAST couples capabilities to simulate ground-water flow and associated solute transport with #12 of PHAST are derived from HST3D (Kipp, 1997) and the chemical reaction part of the model is derived from

86

Nutrient transport model in CHAHNIMEH manmade reservoirs  

Science Conference Proceedings (OSTI)

A Model for predicting nutrient transport to CHAHNIMEH reservoir is developed in this paper. Nitrogen and phosphorous have been simulated as the important parameters in evaluating water quality in the reservoir. Solar radiation and wind flow are considered ... Keywords: CHAHNIMEH, modeling, nutrient, reservoir, transport, water movement

Seyyed Ahmad Mirbagheri; Seyyed Arman Hashemi Monfared

2008-08-01T23:59:59.000Z

87

Transportation Sector Module 1999, Model Documentation  

Reports and Publications (EIA)

This report documents the objectives, analytical approach and development of the National Energy Modeling System (NEMS) Transportation Model (TRAN). The report catalogues and describes the model assumptions, computational methodology, parameter estimation techniques, model source code, and forecast results generated by the model.

John Maples

1999-01-01T23:59:59.000Z

88

Transportation Sector Module 1994, Model Documentation  

Reports and Publications (EIA)

This report documents the objectives, analytical approach and development of the National Energy Modeling System (NEMS) Transportation Model (TRAN). The report catalogues and describes the model assumptions, computational methodology, parameter estimation techniques, model source code, and forecast results generated by the model.

John Maples

1994-03-01T23:59:59.000Z

89

TOUGHREACT-A simulation program for non-isothermal multiphase reactive geochemical transport in variably saturated geologic media: Applications to geothermal injectivity and CO2 geological sequestration  

Science Conference Proceedings (OSTI)

TOUGHREACT is a numerical simulation program for chemically reactive non-isothermal flows of multiphase fluids in porous and fractured media. The program was written in Fortran 77 and developed by introducing reactive geochemistry into the multiphase ... Keywords: CO2 geologic sequestration, Clay swelling, Geochemical transport, Hydrothermal systems, Injectivity enhancement, Mineral scaling, Mineral trapping, Reactive fluid flow, Saline aquifer, TOUGHREACT

Tianfu Xu; Eric Sonnenthal; Nicolas Spycher; Karsten Pruess

2006-03-01T23:59:59.000Z

90

Highway and interline transportation routing models  

Science Conference Proceedings (OSTI)

The potential impacts associated with the transportation of hazardous materials are important issues to shippers, carriers, and the general public. Since transportation routes are a central characteristic in most of these issues, the prediction of likely routes is the first step toward the resolution of these issues. In addition, US Department of Transportation requirements (HM-164) mandate specific routes for shipments of highway controlled quantities of radioactive materials. In response to these needs, two routing models have been developed at Oak Ridge National Laboratory under the sponsorship of the U.S. Department of Energy (DOE). These models have been designated by DOE`s Office of Environmental Restoration and Waste Management, Transportation Management Division (DOE/EM) as the official DOE routing models. Both models, HIGHWAY and INTERLINE, are described.

Joy, D.S.; Johnson, P.E.

1994-06-01T23:59:59.000Z

91

Modeling Sea Ice Transport Using Incremental Remapping  

Science Conference Proceedings (OSTI)

Sea ice models contain transport equations for the area, volume, and energy of ice and snow in various thickness categories. These equations typically are solved with first-order-accurate upwind schemes, which are very diffusive; with second-...

William H. Lipscomb; Elizabeth C. Hunke

2004-06-01T23:59:59.000Z

92

Modeling the reactive inorganic solute distributions in the groundwater flow systems of the Hanford Site using inverse analytical modeling techniques  

E-Print Network (OSTI)

Inverse analytical techniques were used to model solute distributions and determine transport parameters for two flow systems in the Yakima Basalt subgroup at the Hanford Site in Washington state. Previous studies of these flow systems used chloride as a tracer to determine the transverse dispersivities of several of the Hanford flow systems. This study analyzes three reactive solute distributions, two of which are coincident, to determine aquifer and solute reactions parameters. In addition to modeling the transport of two solutes, a chemical speciation model, MINTEQA2, was used to determine saturation indices for the sample waters in an effort to verify observed secondary mineralization. Boron and potassium were the two solute distributions modeled in this study. The analytical model results accurately reproduce the observed field conditions, comply with the assumptions of the conceptual model, and match the results of the previous chloride study. The parameters determined by the analytical model include the source size and dimension, transverse dispersivity, and reaction rate/solute velocity ratio. The reaction rate term is used to describe the first order reactions experienced by boron and potassium. This term is believed to represent the affect of both precipitation and non-equilibrium sorption reactions. Due to the nature of the problem, this ratio cannot be separated for its individual terms. However, the relative rates of reaction for the solutes are determined.

Adamski, Mark Robert

1993-01-01T23:59:59.000Z

93

Fuel Cell Technologies Office: Transport Modeling Working Group  

NLE Websites -- All DOE Office Websites (Extended Search)

Transport Modeling Transport Modeling Working Group to someone by E-mail Share Fuel Cell Technologies Office: Transport Modeling Working Group on Facebook Tweet about Fuel Cell Technologies Office: Transport Modeling Working Group on Twitter Bookmark Fuel Cell Technologies Office: Transport Modeling Working Group on Google Bookmark Fuel Cell Technologies Office: Transport Modeling Working Group on Delicious Rank Fuel Cell Technologies Office: Transport Modeling Working Group on Digg Find More places to share Fuel Cell Technologies Office: Transport Modeling Working Group on AddThis.com... Key Activities Plans, Implementation, & Results Accomplishments Organization Chart & Contacts Quick Links Hydrogen Production Hydrogen Delivery Hydrogen Storage Fuel Cells Technology Validation

94

Reactive transport modeling of leaching tests and long-term ...  

Test-case B = macro-fractures Test-case C = micro-crack network + dual porosity @ANDRA. Cementitious materials workshop, Dec. 12-14 (2006), SRNL (USA) ...

95

Reactive transport modeling for CO2 geological sequestration  

E-Print Network (OSTI)

Geochemical detection of carbon dioxide in dilute aquifers.geological storage of carbon dioxide. Int. J. Greenhouse GasIPCC special report on carbon dioxide capture and storage.

Xu, T.

2013-01-01T23:59:59.000Z

96

Reactive transport modeling of geologic CO2 sequestration in...  

NLE Websites -- All DOE Office Websites (Extended Search)

Sleipner facility, where properties of the waste stream, target saline aquifer, and shale cap rock are relatively well constrained. The principle goal has been to discover and...

97

Performance Assessment Transport Modeling of Uranium at the Area 5 Radioactive Waste Management Site at the Nevada National Security Site  

SciTech Connect

Following is a brief summary of the assumptions that are pertinent to the radioactive isotope transport in the GoldSim Performance Assessment model of the Area 5 Radioactive Waste Management Site, with special emphasis on the water-phase reactive transport of uranium, which includes depleted uranium products.

NSTec Radioactive Waste

2010-10-12T23:59:59.000Z

98

Reactive geothermal transport simulation to study the formation mechanism of impermeable barrier between acidic and neutral fluid zones in the Onikobe Geothermal Field, Japan  

DOE Green Energy (OSTI)

Two types of fluids are encountered in the Onikobe geothermal reservoir, one is neutral and the other is acidic (pH=3). It is hypothesized that acidic fluid might be upwelling along a fault zone and that an impermeable barrier might be present between the acidic and neutral fluid zones. We carried out reactive geothermal transport simulations using TOUGHREACT (Xu and Pruess, 1998 and 2001) to test such a conceptual model. Mn-rich smectite precipitated near the mixing front and is likely to form an impermeable barrier between regions with acidic and neutral fluids.

Todaka, Norifumi; Akasaka, Chitosi; Xu, Tianfu; Pruess, Karsten

2003-04-09T23:59:59.000Z

99

World Energy Projection System Plus Model Documentation: Transportation Model  

Reports and Publications (EIA)

This report documents the objectives, analytical approach and development of the World Energy Projection System Plus (WEPS+) International Transportation model. It also catalogues and describes critical assumptions, computational methodology, parameter estimation techniques, and model source code.

Victoria Zaretskaya

2011-09-29T23:59:59.000Z

100

Canonical suppression in microscopic transport models  

E-Print Network (OSTI)

We demonstrate the occurrence of canonical suppression associated with the conservation of an U(1)-charge in current transport models. For this study a pion gas is simulated within two different transport approaches by incorporating inelastic and volume-limited collisions $\\pi\\pi\\leftrightarrow K\\bar{K}$ for the production of kaon pairs. Both descriptions can dynamically account for the suppression in the yields of rare strange particles in a limited box, being in full accordance with a canonical statistical description.

O. Fochler; S. Vogel; M. Bleicher; C. Greiner; P. Koch-Steinheimer; Z. Xu

2006-01-20T23:59:59.000Z

Note: This page contains sample records for the topic "reactive transport models" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


101

Transportation Sector Module 1997, Model Documentation  

Reports and Publications (EIA)

Over the past year, several modifications have been made to the NEMS Transportation Model,incorporating greater levels of detail and analysis in modules previously represented in the aggregate or under a profusion of simplifying assumptions. This document is intended to amend those sections of the Model Documentation Report (MDR) which describe these superseded modules.

John Maples

1997-02-01T23:59:59.000Z

102

Argonne's GREET Model - Driving Transportation Solutions  

NLE Websites -- All DOE Office Websites (Extended Search)

Driving Driving Transportation Solutions Model Argonne's GREET D r i v i n g Tr a n s p o r t a t i o n S o l u t i o n s ARGONNE'S GREET Argonne's GREET model is widely recognized as the "gold standard" for evaluating and comparing the energy and environmental impacts of transportation fuels and advanced vehicles. The Greenhouse gases, Regulated Emissions, and Energy use in Transportation (GREET) model is a one-of-a-kind analytical tool that simulates the energy use and emissions output of various vehicle and fuel combinations. Sponsored by the U.S. Department of Energy's (DOE) Office of Energy Efficiency and Renewable Energy, the free software program gives researchers the unique ability to analyze technologies over an entire life cycle - from well to wheels and from raw material mining to vehicle disposal.

103

Hydrogen recycle modeling in transport codes  

DOE Green Energy (OSTI)

The hydrogen recycling models now used in Tokamak transport codes are reviewed and the method by which realistic recycling models are being added is discussed. Present models use arbitrary recycle coefficients and therefore do not model the actual recycling processes at the wall. A model for the hydrogen concentration in the wall serves two purposes: (1) it allows a better understanding of the density behavior in present gas puff, pellet, and neutral beam heating experiments; and (2) it allows one to extrapolate to long pulse devices such as EBT, ISX-C and reactors where the walls are observed or expected to saturate. Several wall models are presently being studied for inclusion in transport codes.

Howe, H.C.

1979-01-01T23:59:59.000Z

104

Transportation Sector Module 1995 - Model Developer's Report, Model Documentation  

Reports and Publications (EIA)

As the description in Section 4 and Appendix B shows, the NEMS Transportation Model is made up of seven semi-independent submodules which address different vehicular modes of the transportation sector. Each submodule also contains methods to deal with the impacts of policyinitiatives and legislative mandates which affect individual modes of travel. The transportation sector energy consumption is the sum of the energy consumption forecasts generated through the separate submodules.

John Maples

1995-03-01T23:59:59.000Z

105

Climate Impact of Transportation A Model Comparison  

Science Conference Proceedings (OSTI)

Transportation contributes to a significant and rising share of global energy use and GHG emissions. Therefore modeling future travel demand, its fuel use, and resulting CO2 emission is highly relevant for climate change mitigation. In this study we compare the baseline projections for global service demand (passenger-kilometers, ton-kilometers), fuel use, and CO2 emissions of five different global transport models using harmonized input assumptions on income and population. For four models we also evaluate the impact of a carbon tax. All models project a steep increase in service demand over the century. Technology is important for limiting energy consumption and CO2 emissions, but quite radical changes in the technology mix are required to stabilize or reverse the trend. While all models project liquid fossil fuels dominating up to 2050, they differ regarding the use of alternative fuels (natural gas, hydrogen, biofuels, and electricity), because of different fuel price projections. The carbon tax of US$200/tCO2 in 2050 stabilizes or reverses global emission growth in all models. Besides common findings many differences in the model assumptions and projections indicate room for improvement in modeling and empirical description of the transport system.

Girod, Bastien; Van Vuuren, Detlef; Grahn, Maria; Kitous, Alban; Kim, Son H.; Kyle, G. Page

2013-06-01T23:59:59.000Z

106

E-model for Transportation Problem of Linear Stochastic Fractional ...  

E-Print Network (OSTI)

studied stochastic transportation model for petroleum transport as well ... homogenous commodity from m sources to n of destinations, where the demand for the.

107

Model Recovery Procedure for Response to a Radiological Transportation Incident  

Energy.gov (U.S. Department of Energy (DOE))

This Transportation Emergency Preparedness Program (TEPP) Model Recovery Procedure contains the recommended elements for developing and conducting recovery planning at transportation incident scene...

108

Modeling of Hydrogen Storage Materials: A Reactive Force Field for NaH  

E-Print Network (OSTI)

is the fall in potential energy surface during heating. Keywords: hydrogen storage, reactive force fieldModeling of Hydrogen Storage Materials: A Reactive Force Field for NaH Ojwang' J.G.O.*, Rutger van governing hydrogen desorption in NaH. During the abstraction process of surface molecular hydrogen charge

Goddard III, William A.

109

Impact of Transport Schemes on Modeled Dust Concentrations  

Science Conference Proceedings (OSTI)

A sensitivity study is performed with the CHIMERE-DUST chemistry transport model in order to evaluate the modeled mineral dust spread due to the horizontal transport scheme accuracy. Three different schemes are implemented in the model: the ...

Maria Raffaella Vuolo; Laurent Menut; Hlne Chepfer

2009-06-01T23:59:59.000Z

110

Coupled modeling of non-isothermal multiphase flow, solutetransport and reactive chemistry in porous and fractured media: 1. ModelDevelopment and Validation  

Science Conference Proceedings (OSTI)

Coupled modeling of subsurface multiphase fluid and heat flow, solute transport and chemical reactions can be used for the assessment of acid mine drainage remediation, mineral deposition, waste disposal sites, hydrothermal convection, contaminant transport, and groundwater quality. Here they present a numerical simulation model, TOUGHREACT, which considers non-isothermal multi-component chemical transport in both liquid and gas phases. A wide range of subsurface thermo-physical-chemical processes is considered. The model can be applied to one-, two- or three-dimensional porous and fractured media with physical and chemical heterogeneity. The model can accommodate any number of chemical species present in liquid, gas and solid phases. A variety of equilibrium chemical reactions is considered, such as aqueous complexation, gas dissolution/exsolution, cation exchange, and surface complexation. Mineral dissolution/precipitation can proceed either subject to local equilibrium or kinetic conditions. The coupled model employs a sequential iteration approach with reasonable computing efficiency. The development of the governing equations and numerical approach is presented along with the discussion of the model implementation and capabilities. The model is verified for a wide range of subsurface physical and chemical processes. The model is well suited for flow and reactive transport in variably saturated porous and fractured media. In the second of this two-part paper, three applications covering a variety of problems are presented to illustrate the capabilities of the model.

Xu, Tianfu; Pruess, Karsten

1998-09-01T23:59:59.000Z

111

TOUGHREACT User's Guide: A Simulation Program for Non-isothermal Multiphase Reactive Geochemical Transport in Variably Saturated Geologic Media, V1.2.1  

Science Conference Proceedings (OSTI)

Coupled modeling of subsurface multiphase fluid and heat flow, solute transport, and chemical reactions can be applied to many geologic systems and environmental problems, including geothermal systems, diagenetic and weathering processes, subsurface waste disposal, acid mine drainage remediation, contaminant transport, and groundwater quality. TOUGHREACT has been developed as a comprehensive non-isothermal multi-component reactive fluid flow and geochemical transport simulator to investigate these and other problems. A number of subsurface thermo-physical-chemical processes are considered under various thermohydrological and geochemical conditions of pressure, temperature, water saturation, and ionic strength. TOUGHREACT can be applied to one-, two- or three-dimensional porous and fractured media with physical and chemical heterogeneity. The code can accommodate any number of chemical species present in liquid, gas and solid phases. A variety of equilibrium chemical reactions are considered, such as aqueous complexation, gas dissolution/exsolution, and cation exchange. Mineral dissolution/precipitation can take place subject to either local equilibrium or kinetic controls, with coupling to changes in porosity and permeability and capillary pressure in unsaturated systems. Chemical components can also be treated by linear adsorption and radioactive decay. The first version of the non-isothermal reactive geochemical transport code TOUGHREACT was developed (Xu and Pruess, 1998) by introducing reactive geochemistry into the framework of the existing multi-phase fluid and heat flow code TOUGH2 (Pruess, 1991). TOUGHREACT was further enhanced with the addition of (1) treatment of mineral-water-gas reactive-transport under boiling conditions, (2) an improved HKF activity model for aqueous species, (3) gas species diffusion coefficients calculated as a function of pressure, temperature, and molecular properties, (4) mineral reactive surface area formulations for fractured and porous media, and (5) porosity, permeability, and capillary pressure changes owing to mineral precipitation/dissolution (Sonnenthal et al., 1998, 2000, 2001; Spycher et al., 2003a). Subsequently, TOUGH2 V2 was released with additional EOS modules and features (Pruess et al., 1999). The present version of TOUGHREACT includes all of the previous extensions to the original version, along with the replacement of the original TOUGH2 (Pruess, 1991) by TOUGH2 V2 (Pruess et al., 1999). TOUGHREACT has been applied to a wide variety of problems, some of which are included as examples, such as: (1) Supergene copper enrichment (Xu et al., 2001); (2) Mineral alteration in hydrothermal systems (Xu and Pruess, 2001a; Xu et al., 2004b; Dobson et al., 2004); (3) Mineral trapping for CO{sub 2} disposal in deep saline aquifers (Xu et al., 2003b and 2004a); (4) Coupled thermal, hydrological, and chemical processes in boiling unsaturated tuff for the proposed nuclear waste emplacement site at Yucca Mountain, Nevada (Sonnenthal et al., 1998, 2001; Sonnenthal and Spycher, 2000; Spycher et al., 2003a, b; Xu et al., 2001); (5) Modeling of mineral precipitation/dissolution in plug-flow and fracture-flow experiments under boiling conditions (Dobson et al., 2003); (6) Calcite precipitation in the vadose zone as a function of net infiltration (Xu et al., 2003); and (7) Stable isotope fractionation in unsaturated zone pore water and vapor (Singleton et al., 2004). The TOUGHREACT program makes use of 'self-documenting' features. It is distributed with a number of input data files for sample problems. Besides providing benchmarks for proper code installation, these can serve as a self-teaching tutorial in the use of TOUGHREACT, and they provide templates to help jump-start new applications. The fluid and heat flow part of TOUGHREACT is derived from TOUGH2 V2, so in addition to the current manual, users must have the manual of the TOUGH2 V2 (Pruess et al., 1999). The present version of TOUGHREACT provides the following TOUGH2 fluid property or 'EOS' (equation-of-state) modules: (1) EOS1 for

Xu, Tianfu; Sonnenthal, Eric; Spycher, Nicolas; Pruess, Karsten

2008-09-29T23:59:59.000Z

112

Final Scientific/Technical Report DE-FG02-06ER64172 Reaction-Based Reactive Transport Modeling of Iron Reduction and Uranium Immobilization at Area 2 of the NABIR Field Research Center Subproject to Co-PI Eric E. Roden  

Science Conference Proceedings (OSTI)

This report summarizes research conducted in conjunction with a project entitled Reaction-Based Reactive Transport Modeling of Iron Reduction and Uranium Immobilization at Area 2 of the NABIR Field Research Center, which was funded through the Integrative Studies Element of the former NABIR Program (now the Environmental Remediation Sciences Program) within the Office of Biological and Environmental Research. Dr. William Burgos (The Pennsylvania State University) was the overall PI/PD for the project, which included Brian Dempsey (Penn State), Gour-Tsyh (George) Yeh (Central Florida University), and Eric Roden (formerly at The University of Alabama, now at the University of Wisconsin) as separately-funded co-PIs. The project focused on development of a mechanistic understanding and quantitative models of coupled Fe(III)/U(VI) reduction in FRC Area 2 sediments. The work builds on our previous studies of microbial Fe(III) and U(VI) reduction, and was directly aligned with the Scheibe et al. ORNL FRC Field Project at Area 2. Area 2 is a shallow pathway for migration of contaminated groundwater to seeps in the upper reach of Bear Creek at ORNL, mainly through a ca. 1 m thick layer of gravel located 4-5 m below the ground surface. The gravel layer is sandwiched between an overlying layer of disturbed fill material, and 2-3 m of undisturbed shale saprolite derived from the underlying Nolichucky Shale bedrock. The fill was put in place when contaminated soils were excavated and replaced by native saprolite from an uncontaminated area within Bear Creek Valley; the gravel layer was presumably installed prior to addition of the fill in order to provide a stable surface for the operation of heavy machinery. The undisturbed saprolite is highly weathered bedrock that has unconsolidated character but retains much of the bedding and fracture structure of the parent rock (shale with interbedded limestone). Hydrological tracer studies conducted during the Scheibe et al. field project indicate that the gravel layer receives input of uranium from both upstream sources and from diffusive mass transfer out of highly contaminated fill and saprolite materials above and below the gravel layer. This research sought to examine biogeochemical processes likely to take place in the less conductive materials above and below the gravel during the in situ ethanol biostimulation experiment conducted at Area 2 during 2005-2006. The in situ experiment in turn examined the hypothesis that injection of electron donor into this layer would induce formation of a redox barrier in the less conductive materials, resulting in decreased mass transfer of uranium out these materials and attendant declines in groundwater U(VI) concentration. Our research was directed toward the following three major objectives relevant to formation of this redox barrier: (1) elucidate the kinetics and mechanisms of reduction of solid-phase Fe(III) and U(VI) in Area 2 sediments; (2) evaluate the potential for long-term sustained U(IV) reductive immobilization in Area 2 sediments; (3) numerically simulate the suite of hydrobiogeochemical processes occurring in experimental systems so as to facilitate modeling of in situ U(IV) immobilization at the field-scale.

Eric E. Roden

2009-03-17T23:59:59.000Z

113

Numerical Modeling of the Turbulent Fluxes of Chemically Reactive Trace Gases in the Atmospheric Boundary Layer  

Science Conference Proceedings (OSTI)

Turbulent fluxes of chemically reactive trace gases in the neutral atmospheric boundary layer (ABL) were simulated with a one-dimensional, coupled diffusion-chemistry model. The effects of rapid chemical reactions were included with a suite of ...

W. Gao; M. L. Wesely

1994-07-01T23:59:59.000Z

114

Reactive Transport and Coupled THM Processes in Engineering Barrier Systems (EBS)  

E-Print Network (OSTI)

of geological porous media with multiphase flow: Theory andmultiphase flow, solute transport andreactive chemistry in porousMultiphase Fluid Flow, Heat Transfer, and Deformation in Fractured Porous

Steefel, Carl

2010-01-01T23:59:59.000Z

115

Modeling of nearshore hydrodynamics for sediment transport calculations  

E-Print Network (OSTI)

This thesis analyzes and improves Tajima's (2004) nearshore hydrodynamic model. Tajima's simple model accurately predicts long-shore sediment transport along long, straight beaches, while cross-shore transport predictions ...

Gonzalez-Rodriguez, David, Ph. D. Massachusetts Institute of Technology

2006-01-01T23:59:59.000Z

116

A Model for Long-Range Transport of Desert Dust  

Science Conference Proceedings (OSTI)

An Eulerian model for dust transport in the atmosphere is designed, and a new parameterization scheme for dust uptake is developed. The model results are quantitatively compared with satellite observations for an intense dust transport event that ...

Slobodan Ni?kovi?; Srdjan Dobri?i?

1996-11-01T23:59:59.000Z

117

Transportation Sector Module 2000 Vol 2, Model Documentation  

Reports and Publications (EIA)

Documents the objectives, analytical approach and development of the National Energy Modeling System (NEMS) Transportation Model (TRAN). The report catalogues and describes the model assumptions, computational methodology, parameter estimation techniques, model source code, and forecast results generated by the model.

John Maples

2000-01-01T23:59:59.000Z

118

Transportation Sector Module 2000 Vol 1, Model Documentation  

Reports and Publications (EIA)

Documents the objectives, analytical approach and development of the National Energy Modeling System (NEMS) Transportation Model (TRAN). The report catalogues and describes the model assumptions, computational methodology, parameter estimation techniques, model source code, and forecast results generated by the model.

John Maples

2000-01-01T23:59:59.000Z

119

Transportation Energy Model of the World Energy Projection System ...  

U.S. Energy Information Administration (EIA)

The WEPS Transportation Energy Model is a structural accounting model for road, rail, air, domestic shipping, international shipping, and pipeline energy use.

120

The Zonally Averaged Transport Characteristics of the GFDL General Circulation/Transport Model  

Science Conference Proceedings (OSTI)

The GFDL general circulation/tracer model has been used to generate the transport coefficients required in two-dimensional (zonally averaged) transport formulations. This was done by assuming a flux-gradient relationship and then, given gradient ...

R. A. Plumb; J. D. Mahlman

1987-01-01T23:59:59.000Z

Note: This page contains sample records for the topic "reactive transport models" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


121

Simulation of reactive transport of uranium(VI) in groundwater with variable chemical conditions  

E-Print Network (OSTI)

transport of U(VI) in an alluvial aquifer at a former uranium ore-processing mill near Naturita, CO. The SCM alluvial aquifer beneath a former U(VI) mill located near Naturita, CO, was simulated using a surface. Site Characterization 2.1. Site Description [9] The former uranium mill site is approximately 3 km

122

A framework for modeling rail transport vulnerability  

Science Conference Proceedings (OSTI)

Railroads represent one of the most efficient methods of long-haul transport for bulk commodities, from coal to agricultural products. Over the past fifty years, the rail network has contracted while tonnage has increased. Service, geographically, has been abandoned along short haul routes and increased along major long haul routes, resulting in a network that is more streamlined. The current rail network may be very vulnerable to disruptions, like the failure of a trestle. This paper proposes a framework to model rail network vulnerability and gives an application of this modeling framework in analyzing rail network vulnerability for the State of Washington. It concludes with a number of policy related issues that need to be addressed in order to identify, plan, and mitigate the risks associated with the sudden loss of a bridge or trestle.

Peterson, Steven K [ORNL; Church, Richard L. [University of California, Santa Barbara

2008-01-01T23:59:59.000Z

123

Poleward Heat Transport in a Barotropic Ocean Model  

Science Conference Proceedings (OSTI)

A barotropic ocean circulation model coupled to a mixed-layer temperature equation is used to study the poleward heat transport by the horizontal wind-driven ocean currents. Through scaling analyses, two different regimes of the heat transport ...

Xiaoli Wang; Peter H. Stone; Jochem Marotzke

1995-02-01T23:59:59.000Z

124

TOURGHREACT: A Simulation Program for Non-isothermal MultiphaseReactive Geochemical Transport in Variably Saturated GeologicMedia  

DOE Green Energy (OSTI)

TOUGHREACT is a numerical simulation program for chemically reactive non-isothermal flows of multiphase fluids in porous and fractured media. The program was written in Fortran 77 and developed by introducing reactive geochemistry into the multiphase fluid and heat flow simulator TOUGH2. A variety of subsurface thermo-physical-chemical processes are considered under a wide range of conditions of pressure, temperature, water saturation, ionic strength, and pH and Eh. Interactions between mineral assemblages and fluids can occur under local equilibrium or kinetic rates. The gas phase can be chemically active. Precipitation and dissolution reactions can change formation porosity and permeability. The program can be applied to many geologic systems and environmental problems, including geothermal systems, diagenetic and weathering processes, subsurface waste disposal, acid mine drainage remediation, contaminant transport, and groundwater quality. Here we present two examples to illustrate applicability of the program: (1) injectivity effects of mineral scaling in a fractured geothermal reservoir and (2) CO2 disposal in a deep saline aquifer.

Xu, Tianfu; Sonnenthal, Eric; Spycher, Nicolas; Pruess, Karsten

2004-12-07T23:59:59.000Z

125

A simple model for radial expansion reactivity in LMRs (liquid metal reactors)  

Science Conference Proceedings (OSTI)

Presented in this report is a simple analytical model developed for evaluating the radial expansion reactivity in small modular liquid metal reactors (LMRs). The present model is based on a non-leakage representation of the effective neutron multiplication factor. The resultant analytical expression for the radial expansion reactivity is simple and can be used directly in a system code for safety analyses. Applications of the present model to PRISM and SAFR resulted in a good agreement with the values reported by vendors. This agreement establishes that the large negative reactivity insertion resulting from LMR core radial expansion can be confirmed using a simple analytical approach, and thus is important in the current effort to evaluate the reactor inherent feedbacks for the PRISM and SAFR designs.

Cheng, H.S.; Van Tuyle, G.J.

1988-01-01T23:59:59.000Z

126

Nonlinear model predictive control of a reactive distillation column.  

E-Print Network (OSTI)

??Model Predictive Control (MPC) is an optimal-control based method to select control inputs by minimizing the predicted error from setpoint for the future. Industrially popular (more)

Kawathekar, Rohit

2004-01-01T23:59:59.000Z

127

Device Scale Model Development for Transport Reactor  

NLE Websites -- All DOE Office Websites (Extended Search)

Gary J. stiegel Gary J. stiegel Gasification Technology Manager National Energy Technology Laboratory 626 Cochrans Mill Road P.O. Box 10940 Pittsburgh, PA 15236 412-386-4499 gary.stiegel@netl.doe.gov Chris Guenther Computational Science Division National Energy Technology Laboratory 3610 Collins Ferry Road P. O. Box 880 Morgantown, WV 26507 304-285-4483 chris.guenther@netl.doe.gov 8/2006 Gasification Technologies Device Scale MoDel DevelopMent for tranSport reactor Background Coal gasification is an efficient and environmentally acceptable technology that can utilize the vast coal reserves in the United States to produce clean affordable power and reduce dependence on foreign oil. Coal and other carbon containing materials can be gasified to produce a synthesis gas. This syngas can be fed to a

128

Optical and electron transport properties of reactively sputtered Cu/sub x/S  

DOE Green Energy (OSTI)

Thin films of Cu/sub x/S were deposited on glass slides by sputtering Cu in a reactive H/sub 2/S/Ar environment. Optical transmittance and reflectance measurements were used to explore the infrared absorption spectra of the material. Analysis of the absorption edge characteristics resulted in the identification of an indirect bandgap at 1.15 (+-.05) eV, a direct bandgap at 1.30 (+-.05) eV, and an electron effective mass of 1.0 (+-0.2) m/sub 0/. Electrical data consisting of resistivity and Hall effect measurements from liquid nitrogen to room temperature were analyzed to determine the dominant scattering mechanisms limiting the hole mobility in the material. Ionized impurity scattering was the dominant mechanism at low temperatures (T < 100/sup 0/K) and polar optical phonon scattering was most effective at high temperatures (T > 150/sup 0/K). All films were p-type. Effects of sputtering gas pressure, heat treatments, and temperature on the properties were studied.

Leong, J.Y.C.

1980-06-30T23:59:59.000Z

129

Reactive self-heating model of aluminum spherical nanoparticles  

E-Print Network (OSTI)

Aluminum-oxygen reaction is important in many highly energetic, high pressure generating systems. Recent experiments with nanostructured thermites suggest that oxidation of aluminum nanoparticles occurs in a few microseconds. Such rapid reaction cannot be explained by a conventional diffusion-based mechanism. We present a rapid oxidation model of a spherical aluminum nanoparticle, using Cabrera-Mott moving boundary mechanism, and taking self-heating into account. In our model, electric potential solves the nonlinear Poisson equation. In contrast with the Coulomb potential, a "double-layer" type solution for the potential and self-heating leads to enhanced oxidation rates. At maximal reaction temperature of 2000 C, our model predicts overall oxidation time scale in microseconds range, in agreement with experimental evidence.

Karen S. Martirosyan; Maxim Zyskin

2012-12-17T23:59:59.000Z

130

On EOQ Cost Models with Arbitrary Purchase and Transportation ...  

E-Print Network (OSTI)

Abstract: We analyze an economic order quantity cost model with unit ... For the remaining purchase-transportation cost functions, when this problem becomes a ...

131

Water Transport in PEM Fuel Cells: Advanced Modeling, Material...  

NLE Websites -- All DOE Office Websites (Extended Search)

against * steady state and transient operational cell data. Complete fuel cell water transport model improvements * and code package development to include two phase flow....

132

Fluid flow and reactive transport around potential nuclear waste emplacement tunnels at Yucca Mountain, Nevada  

E-Print Network (OSTI)

Unsaturated Zone at Yucca Mountain, Nevada. U.S. Geologicalzone model at Yucca Mountain, Nevada. J. Contaminantinvesti- gations at Yucca Mountain - the potential

Spycher, N.F.; Sonnenthal, E.L.; Apps, J.A.

2002-01-01T23:59:59.000Z

133

Behavioral design to model a reactive decision of an expert in geothermal wells  

Science Conference Proceedings (OSTI)

Software design based on agents represents a new perspective for computer science and more specifically, for Artificial Intelligence. It is a new theory that has innovated the analysis, design and implementation of system software. The design of agents ... Keywords: Artificial Intelligence, Autonomous action, Behavioral analysis, Cognitive models, Geothermal wells, Inverse problem, Multi-agent architecture, Reactive agents, Subjective domain, Temperature formation

Ana Lilia Laureano-Cruces; Gilberto Espinosa-Paredes

2005-04-01T23:59:59.000Z

134

Discrete second order adjoints in atmospheric chemical transport modeling  

Science Conference Proceedings (OSTI)

Atmospheric chemical transport models (CTMs) are essential tools for the study of air pollution, for environmental policy decisions, for the interpretation of observational data, and for producing air quality forecasts. Many air quality studies require ... Keywords: 65, Chemical transport models, Hessian singular vectors, Optimization, Second order adjoints, Sensitivity analysis, Stiff equations

Adrian Sandu; Lin Zhang

2008-06-01T23:59:59.000Z

135

A Review of Long-Range Transport Modeling  

Science Conference Proceedings (OSTI)

The various approaches to long-range transport modeling are outlined, and some of their virtues and shortcomings are discussed. Emphasis is put on models describing sulphur transport on the synoptic scale or from a few hundred up to 1000 km. Long-...

Anton Eliassen

1980-03-01T23:59:59.000Z

136

A Model for Transport across the Tropical Tropopause  

Science Conference Proceedings (OSTI)

A model of convective and advective transport across the tropical tropopause is described. In this model overshooting convective turrets inject dehydrated tropospheric air into a tropical tropopause layer (TTL) bounded approximately by the 50- ...

Steven C. Sherwood; Andrew E. Dessler

2001-04-01T23:59:59.000Z

137

An Eulerian Limited-Area Atmospheric Transport Model  

Science Conference Proceedings (OSTI)

A limited-area, offline, Eulerian atmospheric transport model has been developed. The model is based on a terrain-following vertical coordinate and a mass-conserving, positive definite advection scheme with small phase and amplitude errors. The ...

Lennart Robertson; Joakim Langner; Magnuz Engardt

1999-02-01T23:59:59.000Z

138

A Small Aircraft Transportation System (SATS) Demand Model  

Science Conference Proceedings (OSTI)

The Small Aircraft Transportation System (SATS) demand modeling is a tool that will be useful for decision makers to analyze SATS demands in both airport and airspace. We constructed a series of models following the general top- down, modular principles ...

Long Dou; Lee David; Johnson Jesse; Kostiuk Peter

2001-06-01T23:59:59.000Z

139

Transportation Sector Module 1998 - Volume I, Model Documentation  

Reports and Publications (EIA)

This report documents the objectives, analytical approach and development of the National Energy Modeling System (NEMS) Transportation Model (TRAN). The report catalogues and describes the model assumptions, computational methodology, parameter estimation techniques, model source code, and forecast results generated by the model.

John Maples

1998-01-01T23:59:59.000Z

140

Modeling the impact of complexity on transportation  

E-Print Network (OSTI)

This thesis aimed to understand the drivers of total transportation costs during supply chain complexity events, in particular new product launches, in a fast moving consumer goods company in the United States. The research ...

Fernandez, Jose A. (Jose Antonio Fernandez Chavira)

2012-01-01T23:59:59.000Z

Note: This page contains sample records for the topic "reactive transport models" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


141

Modeling Arsenic Fate and Transport in Groundwater  

Science Conference Proceedings (OSTI)

The fate of arsenic in the environment depends on a variety of geochemical factors, including pH, oxidation and reduction potential, and the presence of competing solutes such as phosphates. Methods of predicting arsenic fate and transport are evolving to incorporate sophisticated geochemical simulations. While contaminant transport codes that utilize adsorption isotherm equations may be inadequate for arsenic prediction in certain cases, they may be very powerful tools in others. This report describes t...

2006-08-16T23:59:59.000Z

142

Fuel Cell Technologies Office: Transport Modeling Working Group  

NLE Websites -- All DOE Office Websites (Extended Search)

Transport Modeling Working Group Transport Modeling Working Group The Transport Modeling Working Group meets twice per year to exchange information, create synergies, share experimental and computational results, and collaboratively develop methodologies for and understanding of transport phenomena in polymer electrolyte fuel cell stacks. Its members include principle investigators and supporting personnel from transport-related projects funded by the U.S. Department of Energy (DOE). Learn more about DOE research activities can be found in the Multi-Year Research, Development, and Demonstration Plan. Description Technical Targets Meetings Contacts Description Fuel cell operation relies on effective mass transport of species through individual components and across the interfaces between components. Among these species are hydrogen, oxygen, water, protons, and electrons. Transport behavior is a function of operating conditions and component properties such as microstructure and surface properties. Understanding and optimizing the controlling transport phenomena are critical to the efficient and cost-effective operation of polymer electrolyte fuel cells. A better understanding of mass transport in the fuel cell, especially of water, has the potential to lead to improved designs and more efficient systems.

143

System of models for transport processes in layered strata  

Science Conference Proceedings (OSTI)

In this paper the normalized form of the generalized integral parabolic spline is described, which interpolates the integral averaged values of piecewise-smooth function. The three-dimensional system of partial differential equations as model of transport ... Keywords: conservative averaging, integral spline, layered media, three-dimensional, transport processes

Margarita Buike; Andris Buikis

2006-12-01T23:59:59.000Z

144

Hawking radiation via Landauer transport model  

E-Print Network (OSTI)

Recently, Nation et al confirmed that fluxes of Hawking radiation energy and entropy from a black hole can be regarded as a one-dimensional (1D) Landauer transport process. Their work can be extended to background spacetimes with gauge potential. The result shows that the energy flux, which is indicated to be equal to the energy-momentum tensor flux, contains not only the contribution of thermal flux but also that of particle flux. We find that the charge can also be regarded as transporting via a 1D quantum channel and the charge flux is equal to the gauge flux.

Xiao-Xiong Zeng; Wen-Biao Liu

2011-06-03T23:59:59.000Z

145

Development of dynamic models of reactive distillation columns for simulation and determination of control  

E-Print Network (OSTI)

Dynamic models of a reactive distillation column have been developed and implemented in this work. A model describing the steady state behavior of the system has been built in a first step. The results from this steady state model have been compared to data provided from an industrial collaborator and the reconciled model formed the basis for the development of a dynamic model. Four controlled and four manipulated variables have been determined in a subsequent step and step tests for the manipulated variables were simulated. The data generated by the step responses was used for fitting transfer functions between the manipulated and the controlled variables. RGA analysis was performed to find the optimal pairing for controller design. Feedback controllers of PID type were designed between the paired variables found from RGA and the controllers were implemented on the column model. Both servo and regulatory problems have been considered and tested.

Chakrabarty, Arnab

2004-12-01T23:59:59.000Z

146

Psychophysiological Reactivity to Self and Model Images in an Upward Social Comparison Manipulation  

E-Print Network (OSTI)

The current study examined affective reactivity to oneself in an upward socialcomparison manipulation using autonomic physiological responses. Study I was conducted to select images of thin and average size models used to elicit a social comparison process for Study II. For Study II, thirty-two female undergraduate students had their startle reflex and skin conductance responses recorded while viewing images of themselves presented adjacent to thin or average size models. Participants also viewed positive, negative, and neutral affect images to test our experimental manipulation of Peter Langs startle paradigm. Following the visual presentation, participants used the SAM scale to rate each image along the dimensions of valence, arousal, dominance, body satisfaction, and attractiveness. Analyses revealed that participants reacted to thin and average size models and self with similar levels of body image satisfaction, valence, and arousal, even though thin models were perceived as highly more attractive. Positive affect images were rated higher on valence and arousal among all the picture types. With regards to the psychophysiological data, there were differences in startle reactivity among the three model-to-self comparison images, with images of Thin-to-Self Comparison eliciting more of an inhibited startle response and Thin-to-Average Comparison images eliciting more of a potentiated startle response. In terms of arousal, positive affect images were perceived as more arousing among all the picture types. Contrary to what was expected, there were no significant differences in skin conductance responsiveness between the three model-to self comparison images. The results are discussed from a social-comparison perspective with regard to affective reactivity to body image. Future research directions are proposed.

Tamez, Jeannine

2010-12-01T23:59:59.000Z

147

Airflow and Pollutant Transport Modeling In Indoor and Built...  

NLE Websites -- All DOE Office Websites (Extended Search)

Airflow and Pollutant Transport Modeling In Indoor and Built Environment Speaker(s): Teshome Edae Jiru Date: October 12, 2009 - 12:12pm Location: 90-3122 Computer simulation is...

148

Volcanic Ash Forecast Transport And Dispersion (VAFTAD) Model  

Science Conference Proceedings (OSTI)

The National Oceanic and Atmospheric Administration (NOAA) Air Resources Laboratory (ARL) has developed a Volcanic Ash Forecast Transport And Dispersion (VAFTAD) model for emergency response use focusing on hazards to aircraft flight operations. ...

Jerome L. Heffter; Barbara J. B. Stunder

1993-12-01T23:59:59.000Z

149

A Compositional Mathematical Model of Machines Transporting Rigid Objects  

Science Conference Proceedings (OSTI)

We present models of various elements of a plant that involves the transportation of lumped material. An application context is provided by a project on diagnosing disturbances in food packaging plants and, more specifically, bottling plants. While there ...

Peter Struss; Axel Kather; Dominik Schneider; Tobias Voigt

2008-06-01T23:59:59.000Z

150

Factors Affecting Heat Transport in an Ocean General Circulation Model  

Science Conference Proceedings (OSTI)

A global ocean general circulation model with idealized geometry and coupled to a simple representation of atmospheric energy fluxes is used to investigate which physical factors determine meridional heat transport. A particular focus is on ...

Igor Kamenkovich; Jochem Marotzke; Peter H. Stone

2000-01-01T23:59:59.000Z

151

Singular Vector Analysis for Atmospheric Chemical Transport Models  

Science Conference Proceedings (OSTI)

The singular vectors of a chemical transport model are the directions of maximum perturbation growth over a finite time interval. They have proved useful for the estimation of error growth, the initialization of ensemble forecasts, and the ...

Wenyuan Liao; Adrian Sandu; Gregory R. Carmichael; Tianfeng Chai

2006-09-01T23:59:59.000Z

152

What Determines Meridional Heat Transport in Climate Models?  

Science Conference Proceedings (OSTI)

The annual mean maximum meridional heat transport (MHTMAX) differs by approximately 20% among coupled climate models. The value of MHTMAX can be expressed as the difference between the equator-to-pole contrast in absorbed solar radiation (ASR*) ...

Aaron Donohoe; David S. Battisti

2012-06-01T23:59:59.000Z

153

Statistical modelling of delays in a rail freight transportation network  

Science Conference Proceedings (OSTI)

This study analyzes the transportation network of a major rail freight operator in order to obtain a model of delay propagation of trains connecting intermodal terminals. Operational management of a rail freight operator needs to take into account deviations ...

Jnos Barta; Andrea Emilio Rizzoli; Matteo Salani; Luca Maria Gambardella

2012-12-01T23:59:59.000Z

154

Decision-making models for reproducing intelligence in transportation...  

NLE Websites -- All DOE Office Websites (Extended Search)

Decision-making models for reproducing intelligence in transportation January 01, 2013 It could be the start of a good riddle: How many syn-apses of the brain does it take to...

155

Modeling and Simulation - Center for Transportation Analysis  

NLE Websites -- All DOE Office Websites (Extended Search)

and route airlift (CAMPS), and key components for the Department of Energy's National Energy Modeling System. We have designed and developed models for personal computers,...

156

Transportation Sector Model of the National Energy Modeling System. Volume 2 -- Appendices: Part 1  

Science Conference Proceedings (OSTI)

This volume contains input data and parameters used in the model of the transportation sector of the National Energy Modeling System. The list of Transportation Sector Model variables includes parameters for the following: Light duty vehicle modules (fuel economy, regional sales, alternative fuel vehicles); Light duty vehicle stock modules; Light duty vehicle fleet module; Air travel module (demand model and fleet efficiency model); Freight transport module; Miscellaneous energy demand module; and Transportation emissions module. Also included in these appendices are: Light duty vehicle market classes; Maximum light duty vehicle market penetration parameters; Aircraft fleet efficiency model adjustment factors; and List of expected aircraft technology improvements.

NONE

1998-01-01T23:59:59.000Z

157

Reactive Power Laboratory: Synchronous Condenser Testing&Modeling Results - Interim Report  

Science Conference Proceedings (OSTI)

The subject report documents the work carried out by Oak Ridge National Laboratory (ORNL) during months 5-7 (May-July 2005) of a multi-year research project. The project has the overall goal of developing methods of incorporating distributed energy (DE) that can produce reactive power locally and for injecting into the distribution system. The objective for this new type of DE is to be able to provide voltage regulation and dynamic reactive power reserves without the use of extensive communication and control systems. The work performed over this three-month period focused on four aspects of the overall objective: (1) characterization of a 250HP (about 300KVAr) synchronous condenser (SC) via test runs at the ORNL Reactive Power Laboratory; (2) development of a data acquisition scheme for collecting the necessary voltage, current and power readings at the synchronous condenser and on the distribution system; (3) development of algorithms for analyzing raw test data from the various test runs; and (4) validation of a steady-state model for the synchronous condenser via the use of a commercial software package to study its effects on the ORNL 13.8/2.4kV distribution network.

Henry, SD

2005-09-27T23:59:59.000Z

158

Solids transportation model of an industrial rotary dryer  

SciTech Connect

A complete simulation model has been developed for an industrial rotary dryer to account for the heat and mass exchange between the solids and the gas. This simulator is mainly composed of three models: solids transportation model, furnace model, and gas model. The solids transportation model is the modified Cholette-Cloutier model. It consists of a series of interactive reservoirs which are subdivided into an active and dead compartments to account for the characteristic extended tail of the residence time distribution (RTD) curves observed in industrial dryers. To expand the validity of the model, experiments have been performed in an industrial rotary dryer to obtain RTD curves under different mineral concentrate and gas flow rates. This paper describes these experiments and presents the variation of the average residence time and model parameters as function of solids and gas flow rates.

Renaud, M.; Thibault, J.; Trusiak, A.

2000-05-01T23:59:59.000Z

159

HYDROBIOGEOCHEM: A coupled model of HYDROlogic transport and mixed BIOGEOCHEMical kinetic/equilibrium reactions in saturated-unsaturated media  

Science Conference Proceedings (OSTI)

The computer program HYDROBIOGEOCHEM is a coupled model of HYDROlogic transport and BIOGEOCHEMical kinetic and/or equilibrium reactions in saturated/unsaturated media. HYDROBIOGEOCHEM iteratively solves the two-dimensional transport equations and the ordinary differential and algebraic equations of mixed biogeochemical reactions. The transport equations are solved for all aqueous chemical components and kinetically controlled aqueous species. HYDROBIOGEOCHEM is designed for generic application to reactive transport problems affected by both microbiological and geochemical reactions in subsurface media. Input to the program includes the geometry of the system, the spatial distribution of finite elements and nodes, the properties of the media, the potential chemical and microbial reactions, and the initial and boundary conditions. Output includes the spatial distribution of chemical and microbial concentrations as a function of time and space, and the chemical speciation at user-specified nodes.

Yeh, G.T.; Salvage, K.M. [Pennsylvania State Univ., University Park, PA (United States). Dept. of Civil and Environmental Engineering] [Pennsylvania State Univ., University Park, PA (United States). Dept. of Civil and Environmental Engineering; Gwo, J.P. [Oak Ridge National Lab., TN (United States)] [Oak Ridge National Lab., TN (United States); Zachara, J.M.; Szecsody, J.E. [Pacific Northwest National Lab., Richland, WA (United States)] [Pacific Northwest National Lab., Richland, WA (United States)

1998-07-01T23:59:59.000Z

160

Reactive Flow Modeling of Liquid Explosives via ALE3D/Cheetah Simulations  

SciTech Connect

We carried out reactive flow simulations of liquid explosives such as nitromethane using the hydrodynamic code ALE3D coupled with equations of state and reaction kinetics modeled by the thermochemical code Cheetah. The simulation set-up was chosen to mimic cylinder experiments. For pure unconfined nitromethane we find that the failure diameter and detonation velocity dependence on charge diameter are in agreement with available experimental results. Such simulations are likely to be useful for determining detonability and failure behavior for a wide range of experimental conditions and explosive compounds.

Kuo, I W; Bastea, S; Fried, L E

2010-03-10T23:59:59.000Z

Note: This page contains sample records for the topic "reactive transport models" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


161

Chemical Kinetic Modeling of Advanced Transportation Fuels  

DOE Green Energy (OSTI)

Development of detailed chemical kinetic models for advanced petroleum-based and nonpetroleum based fuels is a difficult challenge because of the hundreds to thousands of different components in these fuels and because some of these fuels contain components that have not been considered in the past. It is important to develop detailed chemical kinetic models for these fuels since the models can be put into engine simulation codes used for optimizing engine design for maximum efficiency and minimal pollutant emissions. For example, these chemistry-enabled engine codes can be used to optimize combustion chamber shape and fuel injection timing. They also allow insight into how the composition of advanced petroleum-based and non-petroleum based fuels affect engine performance characteristics. Additionally, chemical kinetic models can be used separately to interpret important in-cylinder experimental data and gain insight into advanced engine combustion processes such as HCCI and lean burn engines. The objectives are: (1) Develop detailed chemical kinetic reaction models for components of advanced petroleum-based and non-petroleum based fuels. These fuels models include components from vegetable-oil-derived biodiesel, oil-sand derived fuel, alcohol fuels and other advanced bio-based and alternative fuels. (2) Develop detailed chemical kinetic reaction models for mixtures of non-petroleum and petroleum-based components to represent real fuels and lead to efficient reduced combustion models needed for engine modeling codes. (3) Characterize the role of fuel composition on efficiency and pollutant emissions from practical automotive engines.

PItz, W J; Westbrook, C K; Herbinet, O

2009-01-20T23:59:59.000Z

162

A fracture network model for water flow and solute transport  

DOE Green Energy (OSTI)

This paper summarizes code development work and sample calculations for FRACNET, a two-dimensional steady state simulator of fluid flow and solute transport in fractured porous media. The model analyzes flow and transport by generating a fracture network based on statistical characteristics of fractures obtained from well logs and other data. After a network is generated, flow and tracer transport are computed for appropriate boundary conditions and wellbore source/sink terms. In addition, for a given realization, the code can be used to indicate whether the medium can be treated as an equivalent porous medium. 18 refs., 7 figs.

Robinson, B.A.

1989-01-01T23:59:59.000Z

163

Generating seamless surfaces for transport and dispersion modeling in GIS  

Science Conference Proceedings (OSTI)

A standard use of triangulation in GIS is to model terrain surface using TIN. In many simulation models of physical phenomena, triangulation is often used to depict the entire spatial domain, which may include buildings, landmarks and other surface objects ... Keywords: CAD, Computational fluid dynamics, Computational geometry, GIS, Mesh generation, Transport and dispersion

Fernando Camelli; Jyh-Ming Lien; Dayong Shen; David W. Wong; Matthew Rice; Rainald Lhner; Chaowei Yang

2012-04-01T23:59:59.000Z

164

Multimodal accessibility modeling from coarse transportation networks in Africa  

Science Conference Proceedings (OSTI)

Accessibility is a key driving factor for economic development, social welfare, resources management, and land use planning. In many studies, modeling accessibility relies on proxy variables such as estimated travel time to selected destinations. In ... Keywords: African countries, coarse transportation networks, multimodal travel-time modeling, travel-time surface

Jean-Paul Kibambe Lubamba, Julien Radoux, Pierre Defourny

2013-05-01T23:59:59.000Z

165

Physics models in the toroidal transport code PROCTR  

DOE Green Energy (OSTI)

The physics models that are contained in the toroidal transport code PROCTR are described in detail. Time- and space-dependent models are included for the plasma hydrogenic-ion, helium, and impurity densities, the electron and ion temperatures, the toroidal rotation velocity, and the toroidal current profile. Time- and depth-dependent models for the trapped and mobile hydrogenic particle concentrations in the wall and a time-dependent point model for the number of particles in the limiter are also included. Time-dependent models for neutral particle transport, neutral beam deposition and thermalization, fusion heating, impurity radiation, pellet injection, and the radial electric potential are included and recalculated periodically as the time-dependent models evolve. The plasma solution is obtained either in simple flux coordinates, where the radial shift of each elliptical, toroidal flux surface is included to maintain an approximate pressure equilibrium, or in general three-dimensional torsatron coordinates represented by series of helical harmonics. The detailed coupling of the plasma, scrape-off layer, limiter, and wall models through the neutral transport model makes PROCTR especially suited for modeling of recycling and particle control in toroidal plasmas. The model may also be used in a steady-state profile analysis mode for studying energy and particle balances starting with measured plasma profiles.

Howe, H.C.

1990-08-01T23:59:59.000Z

166

The National Energy Modeling System: An Overview 2000 - Transportation  

Gasoline and Diesel Fuel Update (EIA)

transportation demand module (TRAN) forecasts the consumption of transportation sector fuels by transportation mode, including the use of renewables and alternative fuels, subject to delivered prices of energy fuels and macroeconomic variables, including disposable personal income, gross domestic product, level of imports and exports, industrial output, new car and light truck sales, and population. The structure of the module is shown in Figure 8. transportation demand module (TRAN) forecasts the consumption of transportation sector fuels by transportation mode, including the use of renewables and alternative fuels, subject to delivered prices of energy fuels and macroeconomic variables, including disposable personal income, gross domestic product, level of imports and exports, industrial output, new car and light truck sales, and population. The structure of the module is shown in Figure 8. Figure 8. Transportation Demand Module Structure NEMS projections of future fuel prices influence the fuel efficiency, vehicle-miles traveled, and alternative-fuel vehicle (AFV) market penetration for the current fleet of vehicles. Alternative-fuel shares are projected on the basis of a multinomial logit vehicle attribute model, subject to State and Federal government mandates.

167

Gas transport model for chemical vapor infiltration  

Science Conference Proceedings (OSTI)

A node-bond percolation model is presented for the gas permeability and pore surface area of the coarse porosity in woven fiber structures during densification by chemical vapor infiltration (CVI). Model parameters include the number of nodes per unit volume and their spatial distribution, and the node and bond radii and their variability. These parameters relate directly to structural features of the weave. Some uncertainty exists in the proper partition of the porosity between ``node`` and ``bond`` and between intra-tow and inter-tow, although the total is constrained by the known fiber loading in the structure. Applied to cloth layup preforms the model gives good agreement with the limited number of available measurements.

Starr, T.L. [School of Materials Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0245 (United States)

1995-09-01T23:59:59.000Z

168

Agent-Based Modeling of Intracellular Transport  

E-Print Network (OSTI)

We develop an agent-based model of the motion and pattern formation of vesicles. These intracellular particles can be found in four different modes of (undirected and directed) motion and can fuse with other vesicles. While the size of vesicles follows a log-normal distribution that changes over time due to fusion processes, their spatial distribution gives rise to distinct patterns. Their occurrence depends on the concentration of proteins which are synthesized based on the transcriptional activities of some genes. Hence, differences in these spatio-temporal vesicle patterns allow indirect conclusions about the (unknown) impact of these genes. By means of agent-based computer simulations we are able to reproduce such patterns on real temporal and spatial scales. Our modeling approach is based on Brownian agents with an internal degree of freedom, $\\theta$, that represents the different modes of motion. Conditions inside the cell are modeled by an effective potential that differs for agents dependent on their...

Birbaumer, Mirko; 10.1140/epjb/e2011-20283-x

2011-01-01T23:59:59.000Z

169

Coupled modeling of groundwater flow solute transport, chemical reactions and microbial processes in the 'SP' island  

Science Conference Proceedings (OSTI)

The Redox Zone Experiment was carried out at the Aespoe HRL in order to study the redox behavior and the hydrochemistry of an isolated vertical fracture zone disturbed by the excavation of an access tunnel. Overall results and interpretation of the Redox Zone Project were reported by /Banwart et al, 1995/. Later, /Banwart et al, 1999/ presented a summary of the hydrochemistry of the Redox Zone Experiment. Coupled groundwater flow and reactive transport models of this experiment were carried out by /Molinero, 2000/ who proposed a revised conceptual model for the hydrogeology of the Redox Zone Experiment which could explain simultaneously measured drawdown and salinity data. The numerical model was found useful to understand the natural system. Several conclusions were drawn about the redox conditions of recharge waters, cation exchange capacity of the fracture zone and the role of mineral phases such as pyrite, calcite, hematite and goethite. This model could reproduce the measured trends of dissolved species, except for bicarbonate and sulfate which are affected by microbially-mediated processes. In order to explore the role of microbial processes, a coupled numerical model has been constructed which accounts for water flow, reactive transport and microbial processes. The results of this model is presented in this report. This model accounts for groundwater flow and reactive transport in a manner similar to that of /Molinero, 2000/ and extends the preliminary microbial model of /Zhang, 2001/ by accounting for microbially-driven organic matter fermentation and organic matter oxidation. This updated microbial model considers simultaneously the fermentation of particulate organic matter by yeast and the oxidation of dissolved organic matter, a product of fermentation. Dissolved organic matter is produced by yeast and serves also as a substrate for iron-reducing bacteria. Model results reproduce the observed increase in bicarbonate and sulfate concentration, thus adding additional evidence for the possibility of organic matter oxidation as the main source of bicarbonate. Model results indicate that pH and Eh are relatively stable. The dissolution-precipitation trends of hematite, pyrite and calcite also coincide with those indicated by the conceptual model. A thorough sensitivity analysis has been performed for the most relevant microbial parameters as well as for initial and boundary POC and DOC concentrations. The results of such analysis indicate that computed concentrations of bicarbonate, sulfate and DOC are sensitive to most of the microbial parameters, including specific growth rates, half-saturation constants, proportionality coefficients and yield coefficients. Model results, however, are less sensitive to the yield coefficient of DOC to iron-reducer bacteria. The sensitivity analysis indicates that changes in fermentation microbial parameters affect the growth of the iron-reducer, thus confirming the interconnection of both microbial processes. Computed concentrations of bicarbonate and sulfate are found to be sensitive to changes in the initial concentration of POC and the boundary concentration of DOC, but they lack sensitivity to the initial concentration of DOC and the boundary concentration of POC. The explanation for such result is related to the fact that POC has a low mobility due to its large molecular weight. DOC, however, can migrate downwards. Although a coupled hydro-bio-geochemical 1-D model can reproduce the observed ''unexpected'' increase of concentrations of bicarbonate and sulfate at a depth of 70 m, further modeling work is required in order to obtain a similar conclusion under the more realistic two dimensional conditions of the fracture zone.

Samper, Javier; Molinero, Jorg; Changbing, Yang; Zhang, Guoxiang

2003-12-01T23:59:59.000Z

170

Modeling studies of mountain-scale radionuclide transport in the unsaturated zone at Yucca Mountain, Nevada  

E-Print Network (OSTI)

Wu, and G.S. Bodvarsson, Radionuclide Transport Models Underdaughters of certain radionuclides. Increasing infiltrationOF MOUNTAIN-SCALE RADIONUCLIDE TRANSPORT IN THE UNSATURATED

Moridis, George J.; Seol, Yongkoo; Wu, Yu-Shu

2003-01-01T23:59:59.000Z

171

Mass-Consistent Wind Model as a Meteorological Preprocessor for Tracer Transport Models  

Science Conference Proceedings (OSTI)

Atmospheric transport models usually require the mass conservation of the advective meteorological field. Even if the advection field is provided by sophisticated initialization or prediction models of meteorological centers, some mass imbalance ...

Hirohiko Ishikawa

1994-06-01T23:59:59.000Z

172

Some Effects of Different Cloud Parameterizations in a Mesoscale Model and a Chemistry Transport Model  

Science Conference Proceedings (OSTI)

Chemistry transport models often ignore the cloud parameters that can be provided by meteorological pre-processors like mesoscale meteorological models. They often recalculate these parameters with algorithms that differ from those used in the ...

Nicole Mlders; Heinz Hass; Hermann J. Jakobs; Manfred Laube; Adolf Ebel

1994-04-01T23:59:59.000Z

173

Multiscale modeling for fluid transport in nanosystems.  

SciTech Connect

Atomistic-scale behavior drives performance in many micro- and nano-fluidic systems, such as mircrofludic mixers and electrical energy storage devices. Bringing this information into the traditionally continuum models used for engineering analysis has proved challenging. This work describes one such approach to address this issue by developing atomistic-to-continuum multi scale and multi physics methods to enable molecular dynamics (MD) representations of atoms to incorporated into continuum simulations. Coupling is achieved by imposing constraints based on fluxes of conserved quantities between the two regions described by one of these models. The impact of electric fields and surface charges are also critical, hence, methodologies to extend finite-element (FE) MD electric field solvers have been derived to account for these effects. Finally, the continuum description can have inconsistencies with the coarse-grained MD dynamics, so FE equations based on MD statistics were derived to facilitate the multi scale coupling. Examples are shown relevant to nanofluidic systems, such as pore flow, Couette flow, and electric double layer.

Lee, Jonathan W.; Jones, Reese E.; Mandadapu, Kranthi Kiran; Templeton, Jeremy Alan; Zimmerman, Jonathan A.

2013-09-01T23:59:59.000Z

174

A Reaction-Transport Model for Calcite Precipitation andEvaluation of Infiltration Fluxes in unsaturated fractured rock  

Science Conference Proceedings (OSTI)

The percolation flux in the unsaturated zone (UZ) is an important parameter addressed in site characterization and flow and transport modeling of the potential nuclear-waste repository at Yucca Mountain, NV, USA. The US Geological Survey (USGS) has documented hydrogenic calcite abundances in fractures and lithophysal cavities at Yucca Mountain to provide constraints on percolation fluxes in the UZ. The purpose of this study was to investigate the relationship between percolation flux and measured calcite abundances using reactive transport modeling. Our model considers the following essential factors affecting calcite precipitation: (1) infiltration, (2) the ambient geothermal gradient, (3) gaseous CO2 diffusive transport and partitioning in liquid and gas phases, (4) fracture matrix interaction for water flow and chemical constituents, and (5) water rock interaction. Over a bounding range of 2 20 mm/year infiltration rate, the simulated calcite distributions capture the trend in calcite abundances measured in a deep borehole (WT-24) by the USGS. The calcite is found predominantly in fractures in the welded tuffs, which is also captured by the model simulations. Simulations showed that from about 2 to 6 mm/year, the amount of calcite precipitated in the welded Topopah Spring tuff is sensitive to the infiltration rate. This dependence decreases at higher infiltration rates owing to a modification of the geothermal gradient from the increased percolation flux. The model also confirms the conceptual model for higher percolation fluxes in the fractures compared to the matrix in the welded units, and the significant contribution of Ca from water rock interaction. This study indicates that reactive transport modeling of calcite deposition can yield important constraints on the unsaturated zone infiltration-percolation flux and provide useful insight into processes such as fracture matrix interaction as well as conditions and parameters controlling calcite deposition.

Xu, Tianfu; Sonnenthal, Eric; Bodvarsson, Gudmundur

2001-06-15T23:59:59.000Z

175

Analytical model for flux saturation in sediment transport  

E-Print Network (OSTI)

The transport of sediment by a fluid along the surface is responsible for dune formation, dust entrainment and for a rich diversity of patterns on the bottom of oceans, rivers, and planetary surfaces. Most previous models of sediment transport have focused on the equilibrium (or saturated) particle flux. However, the morphodynamics of sediment landscapes emerging due to surface transport of sediment is controlled by situations out-of-equilibrium. In particular, it is controlled by the saturation length characterizing the distance it takes for the particle flux to reach a new equilibrium after a change in flow conditions. The saturation of mass density of particles entrained into transport and the relaxation of particle and fluid velocities constitute the main relevant relaxation mechanisms leading to saturation of the sediment flux. Here we present a theoretical model for sediment transport which, for the first time, accounts for both these relaxation mechanisms and for the different types of sediment entrainment prevailing under different environmental conditions. Our analytical treatment allows us to derive a closed expression for the saturation length of sediment flux, which is general and can thus be applied under different physical conditions.

T. Phtz; J. F. Kok; E. J. R. Parteli; H. J. Herrmann

2012-12-13T23:59:59.000Z

176

Airflow and Pollutant Transport Modeling In Indoor and Built Environment  

NLE Websites -- All DOE Office Websites (Extended Search)

Airflow and Pollutant Transport Modeling In Indoor and Built Environment Airflow and Pollutant Transport Modeling In Indoor and Built Environment Speaker(s): Teshome Edae Jiru Date: October 12, 2009 - 12:12pm Location: 90-3122 Computer simulation is based on mathematical models developed mostly from theoretical science and helps for studying and prediction of the behavior of engineered systems. The advantages of computer simulation are the ease of varying the desired parameters to investigate various possible design scenarios, explore new theories, and design new experiments to test these theories. It also provides detailed information and serves as a powerful alternative to experimental science and observation when phenomena are not observable or when measurements are impractical or too expensive. This seminar presents the different types of mechanistic modeling approaches

177

Model documentation report: Transportation sector model of the National Energy Modeling System  

SciTech Connect

This report documents the objectives, analytical approach and development of the National Energy Modeling System (NEMS) Transportation Model (TRAN). The report catalogues and describes the model assumptions, computational methodology, parameter estimation techniques, model source code, and forecast results generated by the model. This document serves three purposes. First, it is a reference document providing a detailed description of TRAN for model analysts, users, and the public. Second, this report meets the legal requirements of the Energy Information Administration (EIA) to provide adequate documentation in support of its statistical and forecast reports (Public Law 93-275, 57(b)(1)). Third, it permits continuity in model development by providing documentation from which energy analysts can undertake model enhancements, data updates, and parameter refinements.

Not Available

1994-03-01T23:59:59.000Z

178

Methods for modeling impact-induced reactivity changes in small reactors.  

SciTech Connect

This paper describes techniques for determining impact deformation and the subsequent reactivity change for a space reactor impacting the ground following a potential launch accident or for large fuel bundles in a shipping container following an accident. This technique could be used to determine the margin of subcriticality for such potential accidents. Specifically, the approach couples a finite element continuum mechanics model (Pronto3D or Presto) with a neutronics code (MCNP). DAGMC, developed at the University of Wisconsin-Madison, is used to enable MCNP geometric queries to be performed using Pronto3D output. This paper summarizes what has been done historically for reactor launch analysis, describes the impact criticality analysis methodology, and presents preliminary results using representative reactor designs.

Tallman, Tyler N.; Radel, Tracy E.; Smith, Jeffrey A.; Villa, Daniel L.; Smith, Brandon M. (U. of Wisconsin, Madison, WI); Radel, Ross F.; Lipinski, Ronald J.; Wilson, Paul Philip Hood (U. of Wisconsin, Madison, WI)

2010-10-01T23:59:59.000Z

179

DYNAMIC MODELING AND CONTROL OF REACTIVE DISTILLATION FOR HYDROGENATION OF BENZENE  

E-Print Network (OSTI)

This work presents a modeling and control study of a reactive distillation column used for hydrogenation of benzene. A steady state and a dynamic model have been developed to investigate control structures for the column. The most important aspects of this control problem are that the purity of the product streams regarding benzene need to be met. At the same time as little toluene as possible should be converted. The former is a constraint imposed by EPA regulations while the latter is tied to process economics due to the high octane number of toluene. It is required to satisfy both of these objectives even under the influence of disturbances, as the feed composition changes on a regular basis. The dynamic model is used for developing transfer function models of two potential control structures. Pairing of inputs and outputs is performed based upon the Relative Gain Array (RGA) and PI controllers were designed for each control structure. The controller performance was then compared in simulation studies. From our results, control structure 2 performed better than control structure 1. The main advantage of CS2 over CS1 is noticed in the simulation of feed composition disturbance rejection, where CS2 returns all variables back to steady state within 3 hrs while it take CS1 more than 20 hrs to return the temperature variables back to steady state.

Aluko, Obanifemi

2008-08-01T23:59:59.000Z

180

Sediment and radionuclide transport in rivers: radionuclide transport modeling for Cattaraugus and Buttermilk Creeks, New York  

Science Conference Proceedings (OSTI)

SERATRA, a transient, two-dimensional (laterally-averaged) computer model of sediment-contaminant transport in rivers, satisfactorily resolved the distribution of sediment and radionuclide concentrations in the Cattaraugus Creek stream system in New York. By modeling the physical processes of advection, diffusion, erosion, deposition, and bed armoring, SERATRA routed three sediment size fractions, including cohesive soils, to simulate three dynamic flow events. In conjunction with the sediment transport, SERATRA computed radionuclide levels in dissolved, suspended sediment, and bed sediment forms for four radionuclides (/sup 137/Cs, /sup 90/Sr, /sup 239/ /sup 240/Pu, and /sup 3/H). By accounting for time-dependent sediment-radionuclide interaction in the water column and bed, SERATA is a physically explicit model of radionuclide fate and migration. Sediment and radionuclide concentrations calculated by SERATA in the Cattaraugus Creek stream system are in reasonable agreement with measured values. SERATRA is in the field performance phase of an extensive testing program designed to establish the utility of the model as a site assessment tool. The model handles not only radionuclides but other contaminants such as pesticides, heavy metals and other toxic chemicals. Now that the model has been applied to four field sites, including the latest study of the Cattaraugus Creek stream system, it is recommended that a final model be validated through comparison of predicted results with field data from a carefully controlled tracer test at a field site. It is also recommended that a detailed laboratory flume be tested to study cohesive sediment transport, deposition, and erosion characteristics. The lack of current understanding of these characteristics is one of the weakest areas hindering the accurate assessment of the migration of radionuclides sorbed by fine sediments of silt and clay.

Onishi, Y.; Yabusaki, S.B.; Kincaid, C.T.; Skaggs, R.L.; Walters, W.H.

1982-12-01T23:59:59.000Z

Note: This page contains sample records for the topic "reactive transport models" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


181

Transportation  

NLE Websites -- All DOE Office Websites (Extended Search)

Transportation banner Home Agenda Awards Exhibitors Lodging Posters Registration T-Shirt Contest Transportation Workshops Contact Us User Meeting Archives Users' Executive...

182

Transportation  

NLE Websites -- All DOE Office Websites (Extended Search)

Transportation Print banner Home Agenda Awards Exhibitors Lodging Posters Registration T-Shirt Contest Transportation Workshops Contact Us User Meeting Archives Users' Executive...

183

Transportation  

NLE Websites -- All DOE Office Websites (Extended Search)

Links Transportation and Air Quality Transportation Energy Policy Analysis Batteries and Fuel Cells Buildings Energy Efficiency Electricity Grid Energy Analysis Appliance Energy...

184

Multi-formalism modelling and model transformation for the design of reactive systems  

E-Print Network (OSTI)

based design. This paper presents a development process based on modelling, simulation, and code synthesis. The DCharts formalism, a Statecharts variant with extensions, is used to model a small application to demonstrate our approach: a traffic light. The development of this system highlights the use of various formalisms with appropriate supporting tools: AToM 3, A Tool for Multi-formalism and Meta-Modelling, is used as a multi-formalism visual modelling environment; SVM is the simulation engine used to experiment with prototype models; SCC is the code synthesizer that generates reusable source code in a variety of target languages. Transformation onto the Communicating Sequential Processes (CSP) formalism allows for model checking using the Failures Divergences Refinement Checker (FDR2) model checker. We demonstrate how using multiple formalisms as well as model transformations during the design process can drastically improve productivity, reliability and reusability. 1. MODELLING, ANALYSIS AND SIMU-LATION BASED DESIGN Compared to traditional software programming, modelling and simulation based (software) design has many advantages. By modelling the structure and behaviour of the system at an appropriate level of abstraction in the most appropriate formalism(s), accidental complexity will be minimized, and the designer can focus on essential issues instead of being bogged down with implementation details at early stages in the development process. 1.1. The process Our modelling and simulation based design process is illustrated in Figure 1. The system designer starts from a set of requirements, which constrain the design space. In the example given here, the requirements are not modelled explicitly

Thomas Huining Feng; Miriam Zia; Hans Vangheluwe

2007-01-01T23:59:59.000Z

185

COMPARISON OF RF CAVITY TRANSPORT MODELS FOR BBU SIMULATIONS  

Science Conference Proceedings (OSTI)

The transverse focusing effect in RF cavities plays a considerable role in beam dynamics for low-energy beamline sections and can contribute to beam breakup (BBU) instability. The purpose of this analysis is to examine RF cavity models in simulation codes which will be used for BBU experiments at Jefferson Lab and improve BBU simulation results. We review two RF cavity models in the simulation codes elegant and TDBBU (a BBU simulation code developed at Jefferson Lab). elegant can include the Rosenzweig-Serafini (R-S) model for the RF focusing effect. Whereas TDBBU uses a model from the code TRANSPORT which considers the adiabatic damping effect, but not the RF focusing effect. Quantitative comparisons are discussed for the CEBAF beamline. We also compare the R-S model with the results from numerical simulations for a CEBAF-type 5-cell superconducting cavity to validate the use of the R-S model as an improved low-energy RF cavity transport model in TDBBU. We have implemented the R-S model in TDBBU. It will improve BBU simulation results to be more matched with analytic calculations and experimental results.

Ilkyoung Shin,Byung Yunn,Todd Satogata,Shahid Ahmed

2011-03-01T23:59:59.000Z

186

A hybrid model for particle transport and electron energy distributions in positive column electrical discharges using equivalent species transport  

E-Print Network (OSTI)

A hybrid model for particle transport and electron energy distributions in positive column the fluid portion of the model. Transport coefficients, source functions, and energy distributions for all field has motivated a num- ber of investigations into its effect on the `electron energy distribution

Kushner, Mark

187

TOUGHREACT Version 2.0: A simulator for subsurface reactive transport under non-isothermal multiphase flow conditions  

DOE Green Energy (OSTI)

TOUGHREACT is a numerical simulation program for chemically reactive non-isothermal flows of multiphase fluids in porous and fractured media, and was developed by introducing reactive chemistry into the multiphase fluid and heat flow simulator TOUGH2 V2. The first version of TOUGHREACT was released to the public through the U.S. Department of Energy's Energy Science and Technology Software Center (ESTSC) in August 2004. It is among the most frequently requested of ESTSC's codes. The code has been widely used for studies in CO{sub 2} geological sequestration, nuclear waste isolation, geothermal energy development, environmental remediation, and increasingly for petroleum applications. Over the past several years, many new capabilities have been developed, which were incorporated into Version 2 of TOUGHREACT. Major additions and improvements in Version 2 are discussed here, and two application examples are presented: (1) long-term fate of injected CO{sub 2} in a storage reservoir and (2) biogeochemical cycling of metals in mining-impacted lake sediments.

Xu, T.; Spycher, N.; Sonnenthal, E.; Zhang, G.; Zheng, L.; Pruess, K.

2010-08-01T23:59:59.000Z

188

Transportation  

NLE Websites -- All DOE Office Websites (Extended Search)

Transportation Transportation Transportation of Depleted Uranium Materials in Support of the Depleted Uranium Hexafluoride Conversion Program Issues associated with transport of depleted UF6 cylinders and conversion products. Conversion Plan Transportation Requirements The DOE has prepared two Environmental Impact Statements (EISs) for the proposal to build and operate depleted uranium hexafluoride (UF6) conversion facilities at its Portsmouth and Paducah gaseous diffusion plant sites, pursuant to the National Environmental Policy Act (NEPA). The proposed action calls for transporting the cylinder at ETTP to Portsmouth for conversion. The transportation of depleted UF6 cylinders and of the depleted uranium conversion products following conversion was addressed in the EISs.

189

A fractional dispersion model for overland solute transport  

E-Print Network (OSTI)

Using the kinematic-wave overland flow equation and a fractional dispersion-advection equation, a process-oriented, physically-based model is developed for overland solute transport. Two scenarios, one consisting of downslope and the other of upslope rainstorm movements, are considered for numerical computations. Under these conditions, the hydrograph displays a long-tailed distribution due to the variation in flow velocity in both time and distance. The solute transport exhibits a complex behavior. Pollutographs are characterized by a steep rising limb, with a peak, and a long, stretched receding limb; whereas the solute concentration distributions feature a rapid receding limb followed by a long stretched rising limb. Downslope moving storms cause much higher peak in both hydrographs and pollutographs than do upslope moving storms. Both hydrographs and the pollutographs predicted by the fractional dispersion model are in good agreement with the data measured experimentally using a soil flume and a moving rainfall simulator.

Deng, Zhi-Qiang; de Lima, M. Isabel P.; Singh, Vijay P.; de Lima, Jo??o L. M. P.

2006-03-18T23:59:59.000Z

190

A numerical model simulation of longshore transport for Galveston Island  

E-Print Network (OSTI)

The shoreline changes, deposition patterns, and longshore transport rates were calculated for the coast of Galveston Island using a numerical model simulation. The model only simulated changes due to waves creating longshore currents. East Beach showed a net accretion pattern, with erosion confined to the eastern section of the area. Large accretion was found near the first groin indicating transport from east to west. The groin field fluctuated with erosion and accretion, with a net gain of shoreline. The unprotected beach in front of the seawall eroded almost completely away. West Beach had a net loss of shoreline overall. This was largely due to the shoreline erosion found at San Luis Pass. The majority of West Beach was frequently unstable, fluctuating between erosion and accretion.

Gilbreath, Stephen Alexander

1995-01-01T23:59:59.000Z

191

Lessons Learned from Alternative Transportation Fuels: Modeling Transition Dynamics  

Alternative Fuels and Advanced Vehicles Data Center (EERE)

Lessons Learned from Lessons Learned from Alternative Transportation Fuels: Modeling Transition Dynamics C. Welch Technical Report NREL/TP-540-39446 February 2006 Lessons Learned from Alternative Transportation Fuels: Modeling Transition Dynamics C. Welch Prepared under Task Nos. HS04.2000 and HS06.1002 Technical Report NREL/TP-540-39446 February 2006 National Renewable Energy Laboratory 1617 Cole Boulevard, Golden, Colorado 80401-3393 303-275-3000 * www.nrel.gov Operated for the U.S. Department of Energy Office of Energy Efficiency and Renewable Energy by Midwest Research Institute * Battelle Contract No. DE-AC36-99-GO10337 NOTICE This report was prepared as an account of work sponsored by an agency of the United States government. Neither the United States government nor any agency thereof, nor any of their employees, makes any

192

Theoretical and Experimental Evaluation of Chemical Reactivity  

E-Print Network (OSTI)

Reactive chemicals are presented widely in the chemical and petrochemical process industry. Their chemical reactivity hazards have posed a significant challenge to the industries of manufacturing, storage and transportation. The accidents due to reactive chemicals have caused tremendous loss of properties and lives, and damages to the environment. In this research, three classes of reactive chemicals (unsaturated hydrocarbons, self-reacting chemicals, energetic materials) were evaluated through theoretical and experimental methods. Methylcyclopentadiene (MCP) and Hydroxylamine (HA) are selected as representatives of unsaturated hydrocarbons and self-reacting chemicals, respectively. Chemical reactivity of MCP, including isomerization, dimerization, and oxidation, is investigated by computational chemistry methods and empirical thermodynamicenergy correlation. Density functional and ab initio methods are used to search the initial thermal decomposition steps of HA, including unimolecular and bimolecular pathways. In addition, solvent effects are also examined using water cluster methods and Polarizable Continuum Models (PCM) for aqueous solution of HA. The thermal stability of a basic energetic material, Nitroethane, is investigated through both theoretical and experimental methods. Density functional methods are employed to explore the initial decomposition pathways, followed by developing detailed reaction networks. Experiments with a batch reactor and in situ GC are designed to analyze the distribution of reaction products and verify reaction mechanisms. Overall kinetic model is also built from calorimetric experiments using an Automated Pressure Tracking Adiabatic Calorimeter (APTAC). Finally, a general evaluation approach is developed for a wide range of reactive chemicals. An index of thermal risk is proposed as a preliminary risk assessment to screen reactive chemicals. Correlations are also developed between reactivity parameters, such as onset temperature, activation energy, and adiabatic time to maximum rate based on a limited number, 37 sets, of Differential Scanning Calorimeter (DSC) data. The research shows broad applications in developing reaction mechanisms at the molecular level. The methodology of reaction modeling in combination with molecular modeling can also be used to study other reactive chemical systems.

Wang, Qingsheng

2010-08-01T23:59:59.000Z

193

Modeling of contaminant transport in underground coal gasification  

Science Conference Proceedings (OSTI)

In order to study and discuss the impact of contaminants produced from underground coal gasification on groundwater, a coupled seepage-thermodynamics-transport model for underground gasification was developed on the basis of mass and energy conservation and pollutant-transport mechanisms, the mathematical model was solved by the upstream weighted multisell balance method, and the model was calibrated and verified against the experimental site data. The experiment showed that because of the effects of temperature on the surrounding rock of the gasification panel the measured pore-water-pressure was higher than the simulated one; except for in the high temperature zone where the simulation errors of temperature, pore water pressure, and contaminant concentration were relatively high, the simulation values of the overall gasification panel were well fitted with the measured values. As the gasification experiment progressed, the influence range of temperature field expanded, the gradient of groundwater pressure decreased, and the migration velocity of pollutant increased. Eleven months and twenty months after the test, the differences between maximum and minimum water pressure were 2.4 and 1.8 MPa, respectively, and the migration velocities of contaminants were 0.24-0.38 m/d and 0.27-0.46 m/d, respectively. It was concluded that the numerical simulation of the transport process for pollutants from underground coal gasification was valid. 42 refs., 13 figs., 1 tab.

Lanhe Yang; Xing Zhang [China University of Mining and Technology, Xuzhou (China). College of Resources and Geosciences

2009-01-15T23:59:59.000Z

194

Model Development and Analysis of the Fate and Transport of Water...  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

Model Development and Analysis of the Fate and Transport of Water in a Salt Based Repository Model Development and Analysis of the Fate and Transport of Water in a Salt Based...

195

A Lagrangian Long-Range Transport Model with Atmospheric Boundary Layer Chemistry  

Science Conference Proceedings (OSTI)

The present paper reports on the combination of a chemical model for the gas phase chemistry of the atmospheric boundary layer, with a Lagrangian model for the long-range transport of air pollutants. The resulting combined chemistry/transport ...

Anton Eliassen; Jrgen Saltbones; Frode Stordal; ystein Hov; Ivar S. A. Isaksen; Frode Stordal

1982-11-01T23:59:59.000Z

196

3-D numerical modelling of coastal currents and suspended sediment transport  

Science Conference Proceedings (OSTI)

A three dimensional hydrodynamic and suspended sediment transport model (HYDROTAM-3) has been developed and applied to Fethiye Bay. Model can simulate the transport processes due to tidal or nontidal forcing which may be barotropic or baroclinic. The ...

Lale Balas; Alp Kkosmano?lu; Umut Yegl

2006-05-01T23:59:59.000Z

197

Radiation transport phenomena and modeling - part A: Codes  

Science Conference Proceedings (OSTI)

The need to understand how particle radiation (high-energy photons and electrons) from a variety of sources affects materials and electronics has motivated the development of sophisticated computer codes that describe how radiation with energies from 1.0 keV to 100.0 GeV propagates through matter. Predicting radiation transport is the necessary first step in predicting radiation effects. The radiation transport codes that are described here are general-purpose codes capable of analyzing a variety of radiation environments including those produced by nuclear weapons (x-rays, gamma rays, and neutrons), by sources in space (electrons and ions) and by accelerators (x-rays, gamma rays, and electrons). Applications of these codes include the study of radiation effects on electronics, nuclear medicine (imaging and cancer treatment), and industrial processes (food disinfestation, waste sterilization, manufacturing.) The primary focus will be on coupled electron-photon transport codes, with some brief discussion of proton transport. These codes model a radiation cascade in which electrons produce photons and vice versa. This coupling between particles of different types is important for radiation effects. For instance, in an x-ray environment, electrons are produced that drive the response in electronics. In an electron environment, dose due to bremsstrahlung photons can be significant once the source electrons have been stopped.

Lorence, L.J.

1997-06-01T23:59:59.000Z

198

Transportation  

NLE Websites -- All DOE Office Websites (Extended Search)

Health Risks » Transportation Health Risks » Transportation DUF6 Health Risks line line Accidents Storage Conversion Manufacturing Disposal Transportation Transportation A discussion of health risks associated with transport of depleted UF6. Transport Regulations and Requirements In the future, it is likely that depleted uranium hexafluoride cylinders will be transported to a conversion facility. For example, it is currently anticipated that the cylinders at the ETTP Site in Oak Ridge, TN, will be transported to the Portsmouth Site, OH, for conversion. Uranium hexafluoride has been shipped safely in the United States for over 40 years by both truck and rail. Shipments of depleted UF6 would be made in accordance with all applicable transportation regulations. Shipment of depleted UF6 is regulated by the

199

Transportation Sector Module 1998 - Volume 2, Model Documentation  

Reports and Publications (EIA)

This appendix provides a detailed mathematical description of the transportation model. Equationsare presented in the order in which they are encountered in the code, identified by subroutine and model component. The equations follow the logic of the FORTRAN source code very closely to facilitate an understanding of the code and its structure. In several instances, a variable name will appear on both sides of an equation. This is a FORTRAN programming device t hat allows a previouscalculation to be updated (for example, multiplied by a factor) and re-stored under the same variable name.

John Maples

1998-01-01T23:59:59.000Z

200

Stochastic Models for Transport in a Fluidized Bed  

E-Print Network (OSTI)

In this paper we study stochastic models for the transport of particles in a fluidized bed reactor, and compute the associated residence time distribution (RTD). Our main model is basically a diffusion process in [0; A] with reflecting/absorbing boundary conditions, modified by allowing jumps to the origin as a result of transport of particles in the wake of rising fluidization bubbles. We study discrete time birth-death Markov chains as approximations to our diffusion model. For these we can compute the particle distribution inside the reactor as well as the RTD by simple and fast matrix calculations. It turns out that discretization of the reactor into a moderate number of segments already gives excellent numerical approximations to the continuous model. From the forward equation for the particle distribution in the discrete model we obtain in the diffusion limit a partial differential equation for the particle density p(t; x) @ @t p(t; x) = 1 2 @ 2 @x 2 [D(x)p(t; x)] \\Gamma @ @...

H. G. Dehling; A. C. Hoffmann; H. W. Stuut

1998-01-01T23:59:59.000Z

Note: This page contains sample records for the topic "reactive transport models" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


201

The importance of transport parameter cross correlations in natural systems radioactive transport models  

Science Conference Proceedings (OSTI)

Transport parameter cross correlations are rarely considered in models used to predict radionuclide transport in natural systems. In this paper, it is shown that parameter cross correlations could have a significant impact on radionuclide transport predictions in saturated media. In fractured rock, the positive correlation between fracture apertures and groundwater residence times is shown to result in significantly less retardation due to matrix diffusion than is predicted without the correlation. The suppression of matrix diffusion is further amplified by a tendency toward larger apertures, smaller matrix diffusion coefficients, and less sorption capacity in rocks of lower matrix porosity. In a hypothetical example, strong cross correlations between these parameters result in a decrease in predicted radionuclide travel times of an order of magnitude or more relative to travel times calculated with uncorrelated parameters. In porous media, expected correlations between permeability, porosity, and sorption capacity also result in shorter predicted travel times than when the parameters are assumed to be uncorrelated. Individual parameter standard deviations can also have a significant influence on predicted radionuclide travel times, particularly when cross correlations are considered.

Reimus, Paul W [Los Alamos National Laboratory

2011-01-03T23:59:59.000Z

202

Building 235-F Goldsim Fate And Transport Model  

Science Conference Proceedings (OSTI)

Savannah River National Laboratory (SRNL) personnel, at the request of Area Completion Projects (ACP), evaluated In-Situ Disposal (ISD) alternatives that are under consideration for deactivation and decommissioning (D&D) of Building 235-F and the Building 294-2F Sand Filter. SRNL personnel developed and used a GoldSim fate and transport model, which is consistent with Musall 2012, to evaluate relative to groundwater protection, ISD alternatives that involve either source removal and/or the grouting of portions or all of 235-F. This evaluation was conducted through the development and use of a Building 235-F GoldSim fate and transport model. The model simulates contaminant release from four 235-F process areas and the 294-2F Sand Filter. In addition, it simulates the fate and transport through the vadose zone, the Upper Three Runs (UTR) aquifer, and the Upper Three Runs (UTR) creek. The model is designed as a stochastic model, and as such it can provide both deterministic and stochastic (probabilistic) results. The results show that the median radium activity concentrations exceed the 5 ?Ci/L radium MCL at the edge of the building for all ISD alternatives after 10,000 years, except those with a sufficient amount of inventory removed. A very interesting result was that grouting was shown to basically have minimal effect on the radium activity concentration. During the first 1,000 years grouting may have some small positive benefit relative to radium, however after that it may have a slightly deleterious effect. The Pb-210 results, relative to its 0.06 ?Ci/L PRG, are essentially identical to the radium results, but the Pb-210 results exhibit a lesser degree of exceedance. In summary, some level of inventory removal will be required to ensure that groundwater standards are met.

Taylor, G. A.; Phifer, M. A.

2012-09-14T23:59:59.000Z

203

Rate-Based Modeling of Reactive Absorption of CO2 and H2S into Aqueous Methyldiethanolamine  

E-Print Network (OSTI)

at Austin, Austin, Texas 78712 A general framework was developed to model the transport processes that take into the mass and energy balance at a given segment or tray of the column for the simulataneous absorption of CO

Rochelle, Gary T.

204

Transportation Sector Module 1999 Appendix A. Input Data and Parameters, Model Documentation  

Reports and Publications (EIA)

As a component of the National Energy Modeling System integrated forecasting tool, thetransportation model generates mid-term forecasts of transportation sector energy consumption. The transportation model facilitates policy analysis of energy markets, technological development, environmental issues, and regulatory development as they impact transportation sector energy consumption.

John Maples

1999-01-01T23:59:59.000Z

205

Transportation Sector Model of the National Energy Modeling System. Volume 1  

SciTech Connect

This report documents the objectives, analytical approach and development of the National Energy Modeling System (NEMS) Transportation Model (TRAN). The report catalogues and describes the model assumptions, computational methodology, parameter estimation techniques, model source code, and forecast results generated by the model. The NEMS Transportation Model comprises a series of semi-independent models which address different aspects of the transportation sector. The primary purpose of this model is to provide mid-term forecasts of transportation energy demand by fuel type including, but not limited to, motor gasoline, distillate, jet fuel, and alternative fuels (such as CNG) not commonly associated with transportation. The current NEMS forecast horizon extends to the year 2010 and uses 1990 as the base year. Forecasts are generated through the separate consideration of energy consumption within the various modes of transport, including: private and fleet light-duty vehicles; aircraft; marine, rail, and truck freight; and various modes with minor overall impacts, such as mass transit and recreational boating. This approach is useful in assessing the impacts of policy initiatives, legislative mandates which affect individual modes of travel, and technological developments. The model also provides forecasts of selected intermediate values which are generated in order to determine energy consumption. These elements include estimates of passenger travel demand by automobile, air, or mass transit; estimates of the efficiency with which that demand is met; projections of vehicle stocks and the penetration of new technologies; and estimates of the demand for freight transport which are linked to forecasts of industrial output. Following the estimation of energy demand, TRAN produces forecasts of vehicular emissions of the following pollutants by source: oxides of sulfur, oxides of nitrogen, total carbon, carbon dioxide, carbon monoxide, and volatile organic compounds.

NONE

1998-01-01T23:59:59.000Z

206

Transportation  

Science Conference Proceedings (OSTI)

Transportation systems are an often overlooked critical infrastructure component. These systems comprise a widely diverse elements whose operation impact all aspects of society today. This chapter introduces the key transportation sectors and illustrates ...

Mark Hartong; Rajn Goel; Duminda Wijesekera

2012-01-01T23:59:59.000Z

207

TOURGHREACT: A Simulation Program for Non-isothermal Multiphase Reactive Geochemical Transport in Variably Saturated Geologic Media  

E-Print Network (OSTI)

for modeling fluid and heat flow in fractured porous media.flows of multiphase fluids in porous and fractured media.

Xu, Tianfu; Sonnenthal, Eric; Spycher, Nicolas; Pruess, Karsten

2004-01-01T23:59:59.000Z

208

Model documentation report: Transportation sector model of the National Energy Modeling System  

DOE Green Energy (OSTI)

Over the past year, several modifications have been made to the NEMS Transportation Model, incorporating greater levels of detail and analysis in modules previously represented in the aggregate or under a profusion of simplifying assumptions. This document is intended to amend those sections of the Model Documentation Report (MDR) which describe these superseded modules. Significant changes have been implemented in the LDV Fuel Economy Model, the Alternative Fuel Vehicle Model, the LDV Fleet Module, and the Highway Freight Model. The relevant sections of the MDR have been extracted from the original document, amended, and are presented in the following pages. A brief summary of the modifications follows: In the Fuel Economy Model, modifications have been made which permit the user to employ more optimistic assumptions about the commercial viability and impact of selected technological improvements. This model also explicitly calculates the fuel economy of an array of alternative fuel vehicles (AFV`s) which are subsequently used in the estimation of vehicle sales. In the Alternative Fuel Vehicle Model, the results of the Fuel Economy Model have been incorporated, and the program flows have been modified to reflect that fact. In the Light Duty Vehicle Fleet Module, the sales of vehicles to fleets of various size are endogenously calculated in order to provide a more detailed estimate of the impacts of EPACT legislation on the sales of AFV`s to fleets. In the Highway Freight Model, the previous aggregate estimation has been replaced by a detailed Freight Truck Stock Model, where travel patterns, efficiencies, and energy intensities are estimated by industrial grouping. Several appendices are provided at the end of this document, containing data tables and supplementary descriptions of the model development process which are not integral to an understanding of the overall model structure.

NONE

1997-02-01T23:59:59.000Z

209

Measure of Diffusion Model Error for Thermal Radiation Transport  

E-Print Network (OSTI)

The diffusion approximation to the equation of transfer (Boltzmann transport equation) is usually applied to media where scattering dominates the interactions. Diffusion approximation helps in significant savings in terms of code complexity and computational time. However, this approximation often has significant error. Error due to the inherent nature of a physics model is called model error. Information about the model error associated with the diffusion approximation is clearly desirable. An indirect measure of model error is a quantity that is related in some way to the error but not equal to the error. In general, indirect measures of error are expected to be less costly than direct measures. Perhaps the most well-known indirect measure of the diffusion model error is the variable-Eddington tensor. This tensor provides a great deal of information about the angular dependence of the angular intensity solution, but it is not always simple to interpret. We define a new indirect measure of the diffusion model error called the diffusion model error source (DME source). When this DME source is added to the diffusion equation, the transport solution for the angular-integrated intensity is obtained. In contrast to the variable-Eddington tensor, our DME source is a scalar that is conceptually easy to interpret. In addition to defining the DME source analytically, we show how to generate this source numerically relative to the Sn radiative transfer equations with linear-discontinuous spatial discretization. This numerical source is computationally tested and shown to reproduce the Sn solution for a number of problems. Our radiative transfer model solves a coupled, time dependent, multi-frequency, 1-D slab equation and material heat transfer equation. We then use diffusion approximation to solve the same problem. The difference due to this approximation can be modelled by a diffusion source. The diffusion source is defined as an amount of inhomogeneous source that, when added to a diffusion calculation, gives a solution for the angle-integrated intensity that is equal to the transport solution.

Kumar, Akansha

2013-05-01T23:59:59.000Z

210

MODELING TRITIUM TRANSPORT, DEPOSITION AND RE-EMISSION  

Science Conference Proceedings (OSTI)

The atmospheric release of tritium oxide (HTO) potentially impacts human health, typically through inhalation or absorption. Due to HTO's similarity to water, vegetation will absorb HTO by solution in the leaf water and then re-emit it, creating a number of secondary sources of HTO. Currently, models used for emergency response at Savannah River Site incorporate the transport and deposition of HTO but do not provide estimates for its potential re-emission from vegetation or soil surface though re-emission could result in prolonged exposure and greater than predicted dose for an individual downwind. A simple model of HTO transport, deposition and re-emission has been developed to examine the potential increase in exposure and dose. The model simulates an initial release of HTO that moves with a mean wind and expands through diffusion as a Gaussian puff. Deposition is modeled using previous estimates of deposition velocity for HTO and re-emission is modeled using a time constant that describes how quickly HTO is transferred between the surface and atmosphere. Additional puffs are created to simulate re-emission of HTO as well as horizontal diffusion across model grid cells. An evaluation of field data indicates that the use of a re-emission module tends to improve model predictions through improved prediction of peak concentration magnitude and location. When considering dose, nearly all of the released material is included in the dose calculation when re-emission is included. Although exposure to HTO through re-emission occurs over a few hours, the incremental increase in dose is relatively small because the atmospheric concentration of re-emitted HTO is much lower than the initial release.

Viner, B.

2012-04-03T23:59:59.000Z

211

Aerosols and clouds in chemical transport models and climate models.  

Science Conference Proceedings (OSTI)

Clouds exert major influences on both shortwave and longwave radiation as well as on the hydrological cycle. Accurate representation of clouds in climate models is a major unsolved problem because of high sensitivity of radiation and hydrology to cloud properties and processes, incomplete understanding of these processes, and the wide range of length scales over which these processes occur. Small changes in the amount, altitude, physical thickness, and/or microphysical properties of clouds due to human influences can exert changes in Earth's radiation budget that are comparable to the radiative forcing by anthropogenic greenhouse gases, thus either partly offsetting or enhancing the warming due to these gases. Because clouds form on aerosol particles, changes in the amount and/or composition of aerosols affect clouds in a variety of ways. The forcing of the radiation balance due to aerosol-cloud interactions (indirect aerosol effect) has large uncertainties because a variety of important processes are not well understood precluding their accurate representation in models.

Lohmann,U.; Schwartz, S. E.

2008-03-02T23:59:59.000Z

212

TOUGHREACT User's Guide: A Simulation Program for Non-isothermal Multiphase Reactive geochemical Transport in Variable Saturated Geologic Media  

E-Print Network (OSTI)

for modeling fluid and heat flow in fractured porous media:1985) for fluid and heat flow in fractured porous media. The

Xu, Tianfu; Sonnenthal, Eric; Spycher, Nicolas; Pruess, Karsten

2004-01-01T23:59:59.000Z

213

Mathematical models of thermal and chemical transport in geologic media  

DOE Green Energy (OSTI)

Semi-analytical and numerical methods are used to investigate thermal and chemical transport processes in geologic media. The work is divided into two parts: (1) development of semi-analytical models for the analysis of uncoupled isothermal and nonisothermal fluid flow in naturally fractured media, and (2) development of a high resolution numerical code to address coupled nonisothermal chemical transport in geologic media. A semi-analytical model is developed for well test data analysis in naturally fractured reservoirs. A simple approximate analytical solution for pressure buildup and drawdown tests is developed. Methods based on the approximate solution are developed for the evaluation of important reservoir properties. Type curves for nonisothermal fluid flow in naturally fractured media are developed to design injection systems for maximum energy in hydrothermal systems. An accurate finite difference method for the solution of a convection-diffusion type equation is developed. The method is incorporated in a two-dimensional code to investigate free convection in a porous slab and kinetic silica-water reactions in geothermal systems. A multicomponent model considering the variations of pressure, temperature and silica concentration is developed to interpret the evolution of geothermal systems during exploitation.

Lai, C.-H.

1985-12-01T23:59:59.000Z

214

A concurrent, multigroup, discrete ordinates model of neutron transport  

SciTech Connect

The authors present an algorithm for the concurrent solution of the linear system arising from a multigroup, discrete ordinates model of neutron transport. The target architectures consist of distributed memory computers ranging from workstation clusters to massively parallel computers. Based on an analysis of the memory requirement and floating point complexity of matrix-vector multiplication in the iterative solution of the linear system, the authors propose a data layout and communication strategy designed to achieve scalability with respect to all phase space variables. Numerical results are presented to demonstrate the performance of the algorithm on the nCUBE/2.

Dorr, M.R.; Still, C.H.

1993-10-22T23:59:59.000Z

215

Mobile model and transportation planning: A brief overview  

Science Conference Proceedings (OSTI)

MOBILE is a computer model developed by the U.S. Environmental Protection Agency (EPA) for estimating emissions of air pollutants by motor vehicles. Using information on the types and ages of vehicles and on local driving conditions, MOBILE estimates emissions of various pollutants during each mile that different types of vehicles are driven. These emissions rates are combined with transportation planners` estimated of the number of miles vehicles are driven within the region to estimate area-wide total emissions of each pollutant by highway vehicles, usually during a day or year.

NONE

1996-04-01T23:59:59.000Z

216

Transport Diagnostics of GCMs and Implications for 2D Chemistry-Transport Model of Troposphere and Stratosphere  

Science Conference Proceedings (OSTI)

The middle atmosphere version of NCAR Community Climate Model (MACCM2) and the GEOS-STRATAN data assimilation system (DAS) of NASA/GSFC have been used to generate a zonally averaged set of transport parameters (meridional circulation and resolved ...

Valery A. Yudin; Sergey P. Smyshlyaev; Marvin A. Geller; Victor L. Dvortsov

2000-03-01T23:59:59.000Z

217

Zinc Uptake and Radial Transport in Roots of Arabidopsis thaliana: A Modelling Approach to Understand Accumulation  

E-Print Network (OSTI)

Zinc uptake in roots is believed to be mediated by ZIP (ZRT-, IRT- like Proteins) transporters. Once inside the symplast, zinc is transported to the pericycle, where it exits by means of HMA (Heavy Metal ATPase) transporters. The combination of symplastic transport and spatial separation of influx and efflux produces a pattern in which zinc accumulates in the pericycle. Here, mathematical modelling was employed to study the importance of ZIP regulation, HMA level and symplastic transport in creation of the radial pattern of zinc in primary roots of Arabidopsis thaliana. A comprehensive one-dimensional dynamical model of radial zinc transport in roots was developed and used to conduct simulations. The model accounts for the structure of the root consisting of symplast and apoplast and includes effects of water flow, diffusion, and cross-membrane transport via transporters. It also incorporates the radial geometry and varying porosity of root tissues, as well as regulation of ZIP transporters. Steady state patt...

Claus, Juliane; Chavarra-Krauser, Andrs

2012-01-01T23:59:59.000Z

218

Transportation  

NLE Websites -- All DOE Office Websites (Extended Search)

Meier AKMeier@lbl.gov (510) 486-4740 Links Transportation and Air Quality Batteries and Fuel Cells Buildings Energy Efficiency Electricity Grid Energy Analysis Energy...

219

Modeling of thermal transport properties of multiphase porous materials  

Science Conference Proceedings (OSTI)

This work presents a numerical framework for modeling thermal transport properties of multiphase porous materials with complex internal microstructures. The framework includes two steps. First, a random generation-growth algorithm is highlighted for reproducing multiphase microstructures, statistically equivalent to the actual systems, based on the geometrical and morphological information obtained from measurements and experimental estimations. Then a high-efficiency lattice Boltzmann solver for the corresponding governing equations is described, which, while assuring energy conservation and appropriate continuities at the interfaces in a complex system, has demonstrated its numerical power in yielding accurate solutions. Various applications are provided to validate the feasibility, effectiveness and robustness of this new framework by comparing the predictions with existing experimental data for different transport processes, accounting for the effects due to internal morphology, microstructural anisotropy, and multi phase interactions. The examples given also suggest potential applicability of this methodology to other problems as long as they are governed by similar partial differential equation(s). Thus, for given composition and structure, this numerical methodology is in essence a model built on sound physics principles with prior validity, without resorting to any ad hoc empirical treatment. Therefore, it is useful for design and optimization of new materials, beyond just predicting and analyzing the existing ones.

Wang, Moran [Los Alamos National Laboratory; Kang, Qinjun [Los Alamos National Laboratory; Robinson, Bruce [Los Alamos National Laboratory; Ning, Pan [UC DAVIS

2010-01-01T23:59:59.000Z

220

Azimuthal Anisotropies as Stringent Test for Nuclear Transport Models  

E-Print Network (OSTI)

Azimuthal distributions of charged particles and intermediate mass fragments emitted in Au+Au collisions at 600AMeV have been measured using the FOPI facility at GSI-Darmstadt. Data show a strong increase of the in-plane azimuthal anisotropy ratio with the charge of the detected fragment. Intermediate mass fragments are found to exhibit a strong momentum-space alignment with respect of the reaction plane. The experimental results are presented as a function of the polar center-of-mass angle and over a broad range of impact parameters. They are compared to the predictions of the Isospin Quantum Molecular Dynamics model using three different parametrisations of the equation of state. We show that such highly accurate data provide stringent test for microscopic transport models and can potentially constrain separately the stiffness of the nuclear equation of state and the momentum dependence of the nuclear interaction.

P. Crochet; F. Rami; R. Dona; the FOPI Collaboration

1997-09-15T23:59:59.000Z

Note: This page contains sample records for the topic "reactive transport models" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


221

Stochastic Models for the Kinematics of Moisture Transport and Condensation in Homogeneous Turbulent Flows  

Science Conference Proceedings (OSTI)

The transport of a condensing passive scalar is studied as a prototype model for the kinematics of moisture transport on isentropic surfaces. Condensation occurs whenever the scalar concentration exceeds a specified local saturation value. Since ...

Paul A. OGorman; Tapio Schneider

2006-11-01T23:59:59.000Z

222

Kinetic modelling of molecular hydrogen transport in microporous carbon materials.  

DOE Green Energy (OSTI)

The proposal of kinetic molecular sieving of hydrogen isotopes is explored by employing statistical rate theory methods to describe the kinetics of molecular hydrogen transport in model microporous carbon structures. A Lennard-Jones atom-atom interaction potential is utilized for the description of the interactions between H{sub 2}/D{sub 2} and the carbon framework, while the requisite partition functions describing the thermal flux of molecules through the transition state are calculated quantum mechanically in view of the low temperatures involved in the proposed kinetic molecular sieving application. Predicted kinetic isotope effects for initial passage from the gas phase into the first pore mouth are consistent with expectations from previous modeling studies, namely, that at sufficiently low temperatures and for sufficiently narrow pore mouths D{sub 2} transport is dramatically favored over H{sub 2}. However, in contrast to expectations from previous modeling, the absence of any potential barrier along the minimum energy pathway from the gas phase into the first pore mouth yields a negative temperature dependence in the predicted absolute rate coefficients - implying a negative activation energy. In pursuit of the effective activation barrier, we find that the minimum potential in the cavity is significantly higher than in the pore mouth for nanotube-shaped models, throwing into question the common assumption that passage through the pore mouths should be the rate-determining step. Our results suggest a new mechanism that, depending on the size and shape of the cavity, the thermal activation barrier may lie in the cavity rather than at the pore mouth. As a consequence, design strategies for achieving quantum-mediated kinetic molecular sieving of H{sub 2}/D{sub 2} in a microporous membrane will need, at the very least, to take careful account of cavity shape and size in addition to pore-mouth size in order to ensure that the selective step, namely passage through the pore mouth, is also the rate determining step.

Hankel, M.; Zhang, H.; Nguyen, T. X.; Bhatia, S. K.; Gray, S. K.; Smith, S. C. (Center for Nanoscale Materials); (The Univ. of Queensland)

2011-01-01T23:59:59.000Z

223

Ripple transport and the depletion of energetic particles in tokamaks  

Science Conference Proceedings (OSTI)

A local velocity-diffusion model is used to estimate the ripple transport-induced deviations from a Maxwellian distribution and the effects of such deviations on confinement time and reactivity.

Linsker, R.; Boozer, A.H.

1981-08-01T23:59:59.000Z

224

Coupled MHD-Monte Carlo transport model for dense plasmas  

SciTech Connect

A two-dimensional, two fluid model of the MHD equations has been coupled to a Monte Carlo transport model of high energy, non-Maxwellian ions. The MHD part of the model assumes complete ionization and includes a perfect gas law for a scalar pressure, a tensor artificial viscosity, electron and ion thermal conduction, electron-ion coupling, and a radiation loss term. A simple Ohm's Law is used with a B/sub theta/ magnetic field. The MHD equations were solved in Lagrangian coordinates. The conservation equations were differenced explicitly and the diffusion-type equations implicitly using the splitting technique. The Monte Carlo model solves the equation of motion for high energy ions, moving through and suffering small and large angle collisions with the fluid Maxwellian plasma. The source of high energy ions is the thermonuclear reactions of the hydrogen isotopes, or it may be an externally injected beam of neutralized ions. In addition to using the usual Maxwell averaged thermonuclear cross sections for calculating the number of reactions taking place within the Maxwellian plasma, the high energy ions may suffer collisions resulting in a reaction. In the Monte Carlo model all neutrons are assumed to escape, and all energetic ions of Z less than or equal to 2 are followed. (auth)

Chandler, W.P.

1975-06-01T23:59:59.000Z

225

Modeling Studies on the Transport of Benzene and H2S in CO2-Water Systems  

Science Conference Proceedings (OSTI)

In this study, reactive transport simulations were used to assess the mobilization and transport of organics with supercritical CO{sub 2} (SCC), and the co-injection and transport of H{sub 2}S with SCC. These processes were evaluated at conditions of typical storage reservoirs, and for cases of hypothetical leakage from a reservoir to an overlying shallower fresh water aquifer. Modeling capabilities were developed to allow the simulation of multiphase flow and transport of H{sub 2}O, CO{sub 2}, H{sub 2}S, as well as specific organic compounds (benzene), coupled with multicomponent geochemical reaction and transport. This included the development of a new simulator, TMVOC-REACT, starting from existing modules of the TOUGH2 family of codes. This work also included an extensive literature review, calculation, and testing of phase-partitioning properties for mixtures of the phases considered. The reactive transport simulations presented in this report are primarily intended to illustrate the capabilities of the new simulator. They are also intended to help evaluate and understand various processes at play, in a more qualitative than quantitative manner, and only for hypothetical scenarios. Therefore, model results are not intended as realistic assessments of groundwater quality changes for specific locations, and they certainly do not provide an exhaustive evaluation of all possible site conditions, especially given the large variability and uncertainty in hydrogeologic and geochemical parameter input into simulations. The first step in evaluating the potential mobilization and transport of organics was the identification of compounds likely to be present in deep storage formations, and likely to negatively impact freshwater aquifers if mobilized by SCC. On the basis of a literature review related to the occurrence of these organic compounds, their solubility in water and SCC, and their toxicity (as reflected by their maximum contaminant levels MCL), benzene was selected as a key compound for inclusion into numerical simulations. Note that considering additional organic compounds and/or mixtures of such compounds in the simulations was beyond the scope of this study, because of the effort required to research, calculate, and validate the phase-partitioning data necessary for simulations. The injection of CO{sub 2} into a deep saline aquifer was simulated, followed by modeling the leaching of benzene by SCC and transport of benzene to an overlying aquifer along a hypothetical leakage pathway. One- and two-dimensional models were set up for this purpose. The target storage formation was assumed to initially contain about 10{sup -4} ppm benzene. Model results indicate that: (1) SCC efficiently extracts benzene from the storage formation. (2) Assuming equilibrium, the content of benzene in SCC is roportional to the concentration of benzene in the aqueous and solid phases. (3) Benzene may co-migrate with CO{sub 2} into overlying aquifers if a leakage pathway is present. Because the aqueous solubility of benzene in contact with CO{sub 2} is lower than the aqueous solubility of CO{sub 2}, benzene is actually enriched in the CO{sub 2} phase as the plume advances. (4) For the case studied here, the resulting aqueous benzene concentration in the overlying aquifer is on the same order of magnitude as the initial concentration in the storage formation. This generic modeling study illustrates, in a semi-quantitative manner, the possible mobilization of benzene by SCC. The extent to which the mobilization of this organic compound evolves temporally and spatially depends on a large number of controlling parameters and is largely site specific. Therefore, for more 'truly' predictive work, further sensitivity studies should be conducted, and further modeling should be integrated with site-specific laboratory and/or field experimental data. The co-injection of H{sub 2}S with CO{sub 2} into a deep saline aquifer was also simulated. In addition, the model considered leakage of the supercritical CO{sub 2}+H{sub 2}S mixture along a preferential p

Zheng, L.; Spycher, N.; Xu, T.; Apps, J.; Kharaka, Y.; Birkholzer, J.T.

2010-11-05T23:59:59.000Z

226

Modeling of the solids transportation within an industrial rotary dryer: A simple model  

SciTech Connect

To better understand the underlying phenomena taking place in an industrial rotary dryer and to determine the optimum operating conditions, a simulator in which the solids transportation, the gas flow, and the heat and mass transfer are modeled is currently being developed. This paper describes the use of interactive perfect mixers in series to model the solids transportation within an industrial rotary dryer, on the basis of an experimental residence time distribution curve (RTD). Two simple models are proposed: a series of perfect well-mixed interacting tanks and a modified Cholette-Cloutier model. The first model is not able to account for the nonideal behavior of the solids transportation in the rotary dryer. To account for the characteristic extended tail of the RTD curves observed in industrial dryers, in a second model, the solid phase is divided between an active and a dead zone. This model, with 36 cells and 25% of the volume occupied by the dead zones, modeled very well the industrial RTD curve. In addition, the model produces bed depth and axial velocity profiles that are consistent with those reported in the literature.

Duchesne, C.; Thibault, J.; Bazin, C. [Laval Univ., Sainte-Foy, Quebec (Canada)] [Laval Univ., Sainte-Foy, Quebec (Canada)

1996-07-01T23:59:59.000Z

227

TOUGH2. Unsaturated Groundwater and Heat Transport Model  

DOE Green Energy (OSTI)

TOUGH2 is a new and improved version of TOUGH. TOUGH2 offers added capabilities and user features, including the flexibility to handle different fluid mixtures (water, water with tracer; water, CO2; water, air; water, air, with vapor pressure lowering and water, hydrogen), facilities for processing of geometric data (computational grids), and an internal version control system to ensure referenceability of code applications. TOUGH2 is a multi-dimensional numerical model for simulating the coupled transport of water, vapor, air, and heat in porous and fractured media. The program provides options for specifying injection or withdrawal of heat and fluids. Although primarily designed for studies of high-level nuclear waste isolation in partially saturated geological media, it should also be useful for a wider range of problems in heat and moisture transfer, and in the drying of porous materials. For example, geothermal reservoir simulation problems can be handled simply by setting the air mass function equal to zero on input. The TOUGH2 simulator was developed for problems involving strongly heat-driven flow. To describe these phenomena a multi-phase approach to fluid and heat flow is used, which fully accounts for the movement of gaseous and liquid phases, their transport of latent and sensible heat, and phase transitions between liquid and vapor. TOUGH2 takes account of fluid flow in both liquid and gaseous phases occurring under pressure, viscous, and gravity forces according to Darcy`s law. Interference between the phases is represented by means of relative permeability functions. The code handles binary, but not Knudsen, diffusion in the gas phase and capillary and phase adsorption effects for the liquid phase. Heat transport occurs by means of conduction with thermal conductivity dependent on water saturation, convection, and binary diffusion, which includes both sensible and latent heat.

Pruess, K. [Lawrence Berkeley National Lab., CA (United States)

1991-05-01T23:59:59.000Z

228

Compendium of Material Composition Data for Radiation Transport Modeling  

Science Conference Proceedings (OSTI)

Introduction Meaningful simulations of radiation transport applications require realistic definitions of material composition and densities. When seeking that information for applications in fields such as homeland security, radiation shielding and protection, and criticality safety, researchers usually encounter a variety of materials for which elemental compositions are not readily available or densities are not defined. Publication of the Compendium of Material Composition Data for Radiation Transport Modeling, Revision 0, in 2006 was the first step toward mitigating this problem. Revision 0 of this document listed 121 materials, selected mostly from the combined personal libraries of staff at the Pacific Northwest National Laboratory (PNNL), and thus had a scope that was recognized at the time to be limited. Nevertheless, its creation did provide a well-referenced source of some unique or hard-to-define material data in a format that could be used directly in radiation transport calculations being performed at PNNL. Moreover, having a single common set of material definitions also helped to standardize at least one aspect of the various modeling efforts across the laboratory by providing separate researchers the ability to compare different model results using a common basis of materials. The authors of the 2006 compendium understood that, depending on its use and feedback, the compendium would need to be revised to correct errors or inconsistencies in the data for the original 121 materials, as well as to increase (per users suggestions) the number of materials listed. This 2010 revision of the compendium has accomplished both of those objectives. The most obvious change is the increased number of materials from 121 to 372. The not-so-obvious change is the mechanism used to produce the data listed here. The data listed in the 2006 document were compiled, evaluated, entered, and error-checked by a group of individuals essentially by hand, providing no library file or mechanism for revising the data in a consistent and traceable manner. The authors of this revision have addressed that problem by first compiling all of the information (i.e., numbers and references) for all the materials into a single database, maintained at PNNL, that was then used as the basis for this document.

McConn, Ronald J.; Gesh, Christopher J.; Pagh, Richard T.; Rucker, Robert A.; Williams III, Robert

2011-03-04T23:59:59.000Z

229

Reaction-based Transport Modeling of Iron Reduction and Uranium Immobilization at Area 2 of the NABIR Field Research Center  

Science Conference Proceedings (OSTI)

This research sought to examine biogeochemical processes likely to take place in the less conductive materials above and below the gravel during the in situ ethanol biostimulation experiment conducted at Area 2 during 2005-2006. The in situ experiment in turn examined the hypothesis that injection of electron donor into this layer would induce formation of a redox barrier in the less conductive materials, resulting in decreased mass transfer of uranium out these materials and attendant declines in groundwater U(VI) concentration. Our project focuses on the development of a mechanistic understanding and quantitative models of coupled Fe(III)/U(VI) reduction in FRC Area 2 sediments. This report summarizes research activities conducted at The University of Central Florida (2004-2007), the development of biogeochemical and reactive transport models and the conduction of numerical simulations at laboratory, column, and field scales.

Tsyh Yeh, Gour

2007-12-21T23:59:59.000Z

230

Transportation planning for mega events : a model of urban change  

E-Print Network (OSTI)

My study is about opportunities for revolutionary developments in urban transport. Often, we think of transport and urban development as an evolutionary process, yet there exist a few opportunities for cities to revolutionize ...

Kassens, Eva

2009-01-01T23:59:59.000Z

231

Model Development and Analysis of the Fate and Transport of Water in a Salt  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

Model Development and Analysis of the Fate and Transport of Water Model Development and Analysis of the Fate and Transport of Water in a Salt Based Repository Model Development and Analysis of the Fate and Transport of Water in a Salt Based Repository The study summarizes the initial work on numerical modeling, simulations, and experimental results related to nuclear waste storage in a salt repository. The study reflects the project's preliminary effort at simulating the fluid flow and heat transport processes, before treating the fully coupled thermal-mechanical-hydrologic-chemical (TMHC) coupled processes in the future. Model Development and Analysis of the Fate and Transport of Water in a Salt Based Repository More Documents & Publications Coupled Model for Heat and Water Transport in a High Level Waste Repository

232

Modeling the Prospects for Hydrogen Powered Transportation Through 2100  

E-Print Network (OSTI)

Hydrogen fueled transportation has been proposed as a low carbon alternative to the current gasoline-powered

Sandoval, Reynaldo.

233

Flow Allocation Model and Algorithm Based on Multi-target Coal Transportation Network  

Science Conference Proceedings (OSTI)

Coal transportation network consists of multiple logistics nodes and transportation paths. As the node capacity and cost factors is limited, its flow distribution is a multi-target and multi-constraint problem. Through the use of multi-target planning ... Keywords: flow allocation, model, algorithm, multi-target, coal transportation network

Tingting Zhu; Tianjun Hu; Xifu Wang; Yalong Zhao

2012-04-01T23:59:59.000Z

234

Modeling Bimolecular Reactions and Transport in Porous Media Via Particle Tracking  

Science Conference Proceedings (OSTI)

We use a particle-tracking method to simulate several one-dimensional bimolecular reactive transport experiments. In this numerical method, the reactants are represented by particles: advection and dispersion dominate the flow, and molecular diffusion dictates, in large part, the reactions. The particle/particle reactions are determined by a combination of two probabilities dictated by the physics of transport and energetics of reaction. The first is that reactant particles occupy the same volume over a short time interval. The second is the conditional probability that two collocated particles favorably transform into a reaction. The first probability is a direct physical representation of the degree of mixing in an advancing displacement front, and as such lacks empirical parameters except for the user-defined number of particles. This number can be determined analytically from concentration autocovariance, if this type of data is available. The simulations compare favorably to two physical experiments. In one, the concentration of product, 1,2-naphthoquinoe-4-aminobenzene (NQAB) from reaction between 1,2-naphthoquinone-4-sulfonic acid (NQS) and aniline (AN), was measured at the outflow of a column filled with glass beads at different times. In the other, the concentration distribution of reactants (CuSO_4 and EDTA^{4-}) and products (CuEDTA^{4-}) were quantified by snapshots of transmitted light through a column packed with cryloite sand. The thermodynamic rate coefficient in the latter experiment was 10^7 times greater than the former experiment, making it essentially instantaneous. When compared to the solution of the advection-dispersion-reaction equation (ADRE) with the well-mixed reaction coefficient, the experiments and the particle-tracking simulations showed on the order of 20% to 40% less overall product, which is attributed to poor mixing. The poor mixing also leads to higher product concentrations on the edges of the mixing zones, which the particle model simulates more accurately than the ADRE.

Dong Ding; David Benson; Amir Paster; Diogo Bolster

2012-01-01T23:59:59.000Z

235

Efficient Schemes for Reducing Numerical Dispersion in Modeling Multiphase Transport through Porous and Fractured Media  

E-Print Network (OSTI)

within a fluid in a multiphase- porous-medium system isand radiation in a multiphase, multicomponent, porous mediumModeling Multiphase Transport through Porous and Fractured

Wu, Yu-Shu; Forsyth, Peter A.

2006-01-01T23:59:59.000Z

236

Modeling Gas Transport in the Shallow Subsurface During the ZERT CO2 Release Test  

E-Print Network (OSTI)

Research Forum (PERF) Dense Gas Dispersion Modeling Project,Atmospheric dispersion of dense gases, Ann. Rev. Fluidgas (LNG) terminals and transport, and emphasize atmospheric dispersion

Oldenburg, Curtis M.

2009-01-01T23:59:59.000Z

237

Heat Transport in Groundwater Systems--Laboratory Model  

E-Print Network (OSTI)

Solar energy is a possible alternate energy source for space heating. A method of economic long term solar energy storage is needed. Researchers have proposed storing solar energy by heating water using solar collectors and injecting the hot water into groundwater aquifers for long term energy storage. Of paramount importance to the success of such a system is the quality and the behavior of the aquifer used for hot water storage. In general, the problem is to obtain an accurate prediction of the response of an aquifer system and its basic components to the operation of a system of injection and pumping wells which are transporting water at a notably different temperature than the natural groundwater. The injection of hot water into a groundwater storage system will have a pronounced effect on the specific storage and mass flow within the aquifer. These effects will result from differences in viscosity, density, specific heat, and thermal conductivity between the injected water and the natural groundwater. A complex system of energy and mass transport will result, making analytical solutions unattainable or very complex. The objective of this study was to develop a numerical simulation which would predict the pressure and temperature of water in a groundwater system at any time in response to the pumping and injecting of hot and cold water. A numerical model was developed in which the groundwater flow equation and the energy transport equation are solved simultaneously using a finite difference approximation for the time derivative and three-dimensional Galerkin-finite element approximations for the space derivatives. The use of a strict Galerkin approach led to unacceptable solution oscillations in sharp temperature front problems (i.e., problems where the temperature changes quickly over a small distance or time). Several techniques were tried in an attempt to correct the problem. Reduction of element and time step size proved ineffective in eliminating the sharp temperature front oscillation problem. An upstream weighting scheme corrected the oscillation problem, but resulted in an unacceptable smear of the sharp temperature front. A mass lumping scheme resulted in the best solution to sharp temperature front problems. The mass lumping scheme yielded solutions without the oscillation problem and with less smear than the upstream weighting scheme.

Reed, D. B.; Reddell, D. L.

1980-08-01T23:59:59.000Z

238

FEMA: a Finite Element Model of Material Transport through Aquifers  

Science Conference Proceedings (OSTI)

This report documents the construction, verification, and demonstration of a Finite Element Model of Material Transport through Aquifers (FEMA). The particular features of FEMA are its versatility and flexibility to deal with as many real-world problems as possible. Mechanisms included in FEMA are: carrier fluid advection, hydrodynamic dispersion and molecular diffusion, radioactive decay, sorption, source/sinks, and degradation due to biological, chemical as well as physical processes. Three optional sorption models are embodied in FEMA. These are linear isotherm and Freundlich and Langmuir nonlinear isotherms. Point as well as distributed source/sinks are included to represent artificial injection/withdrawals and natural infiltration of precipitation. All source/sinks can be transient or steady state. Prescribed concentration on the Dirichlet boundary, given gradient on the Neumann boundary segment, and flux at each Cauchy boundary segment can vary independently of each other. The aquifer may consist of as many formations as desired. Either completely confined or completely unconfined or partially confined and partially unconfined aquifers can be dealt with effectively. FEMA also includes transient leakage to or from the aquifer of interest through confining beds from or to aquifers lying below and/or above.

Yeh, G.T.; Huff, D.D.

1985-01-01T23:59:59.000Z

239

Transportation Sector Model of the National Energy Modeling System. Volume 2 -- Appendices: Part 2  

Science Conference Proceedings (OSTI)

The attachments contained within this appendix provide additional details about the model development and estimation process which do not easily lend themselves to incorporation in the main body of the model documentation report. The information provided in these attachments is not integral to the understanding of the model`s operation, but provides the reader with opportunity to gain a deeper understanding of some of the model`s underlying assumptions. There will be a slight degree of replication of materials found elsewhere in the documentation, made unavoidable by the dictates of internal consistency. Each attachment is associated with a specific component of the transportation model; the presentation follows the same sequence of modules employed in Volume 1. The following attachments are contained in Appendix F: Fuel Economy Model (FEM)--provides a discussion of the FEM vehicle demand and performance by size class models; Alternative Fuel Vehicle (AFV) Model--describes data input sources and extrapolation methodologies; Light-Duty Vehicle (LDV) Stock Model--discusses the fuel economy gap estimation methodology; Light Duty Vehicle Fleet Model--presents the data development for business, utility, and government fleet vehicles; Light Commercial Truck Model--describes the stratification methodology and data sources employed in estimating the stock and performance of LCT`s; Air Travel Demand Model--presents the derivation of the demographic index, used to modify estimates of personal travel demand; and Airborne Emissions Model--describes the derivation of emissions factors used to associate transportation measures to levels of airborne emissions of several pollutants.

NONE

1998-01-01T23:59:59.000Z

240

Final Report for LDRD Project 05-ERD-050: "Developing a Reactive Chemistry Capability for the NARAC Operational Model (LODI)"  

SciTech Connect

In support of the National Security efforts of LLNL, this project addressed the existing imbalance between dispersion and chemical capabilities of LODI (Lagrangian Operational Dispersion Integrator--the NARAC operational dispersion model). We have demonstrated potentially large effects of atmospheric chemistry on the impact of chemical releases (e.g., industrial chemicals and nerve agents). Prior to our work, LODI could only handle chains of first-order losses (exponential decays) that were independent of time and space, limiting NARAC's capability to respond when reactive chemistry is important. We significantly upgraded the chemistry and aerosol capability of LODI to handle (1) arbitrary networks of chemical reactions, (2) mixing and reactions with ambient species, (3) evaporation and condensation of aerosols, and (4) heat liberated from chemical reactions and aerosol condensation (which can cause a cold and dense plume hugging the ground to rise into the atmosphere, then descend to the ground again as droplets). When this is made operational, it will significantly improve NARAC's ability to respond to terrorist attacks and industrial accidents that involve reactive chemistry, including many chemical agents and toxic industrial chemicals (TICS). As a dual-use, the resulting model also has the potential to be a state-of-the-art air-quality model. Chemical releases are the most common type of airborne hazardous release and many operational applications involve such scenarios. The new capability we developed is therefore relevant to the needs of the Department of Energy (DOE), Department of Homeland Security (DHS) and Department of Defense (DoD).

Cameron-Smith, P; Grant, K; Connell, P

2008-02-11T23:59:59.000Z

Note: This page contains sample records for the topic "reactive transport models" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


241

The National Energy Modeling System: An Overview 1998 - Transportation  

Gasoline and Diesel Fuel Update (EIA)

TRANSPORTATION DEMAND MODULE TRANSPORTATION DEMAND MODULE blueball.gif (205 bytes) Fuel Economy Submodule blueball.gif (205 bytes) Regional Sales Submodule blueball.gif (205 bytes) Alternative-Fuel Vehicle Submodule blueball.gif (205 bytes) Light-Duty Vehicle Stock Submodule blueball.gif (205 bytes) Vehicle-Miles Traveled (VMT) Submodule blueball.gif (205 bytes) Light-Duty Vehicle Commercial Fleet Submodule blueball.gif (205 bytes) Commercial Light Truck Submodule blueball.gif (205 bytes) Air Travel Demand Submodule blueball.gif (205 bytes) Aircraft Fleet Efficiency Submodule blueball.gif (205 bytes) Freight Transport Submodule blueball.gif (205 bytes) Miscellaneous Energy Use Submodule The transportation demand module (TRAN) forecasts the consumption of transportation sector fuels by transportation mode, including the use of

242

Model Development and Analysis of the Fate and Transport of Water in a Salt  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

Development and Analysis of the Fate and Transport of Water Development and Analysis of the Fate and Transport of Water in a Salt Based Repository Model Development and Analysis of the Fate and Transport of Water in a Salt Based Repository The study summarizes the initial work on numerical modeling, simulations, and experimental results related to nuclear waste storage in a salt repository. The study reflects the project's preliminary effort at simulating the fluid flow and heat transport processes, before treating the fully coupled thermal-mechanical-hydrologic-chemical (TMHC) coupled processes in the future. Model Development and Analysis of the Fate and Transport of Water in a Salt Based Repository More Documents & Publications Coupled Model for Heat and Water Transport in a High Level Waste Repository in Salt

243

City-Scale Transport Modeling: An Approach for Nairobi, Kenya  

E-Print Network (OSTI)

Public Transport Patterns in Kenya: A Case S tudy of NairobiCity. Special Report No. 7. Nairobi, Kenya:Kenya Institute for Public Policy Research and Analysis.

Daganzo, C. F.; Li, Yuwei; Gonzales, Eric J.; Geroliminis, Nikolas

2007-01-01T23:59:59.000Z

244

Toward an understanding of vertical momentum transports in cloud system resolving model simulations of multiscale tropical convection  

Science Conference Proceedings (OSTI)

This study examines the characteristics of convective momentum transport (CMT) and gravity wave momentum transport (GWMT) in two-dimensional cloud-system resolving model simulations, including the relationships between the two transports. A linear ...

Tiffany A. Shaw; Todd P. Lane

245

Predicting tropospheric ozone and hydroxyl radical in a global, three-dimensional, chemistry, transport, and deposition model  

Science Conference Proceedings (OSTI)

Two of the most important chemically reactive tropospheric gases are ozone (O{sub 3}) and the hydroxyl radical (OH). Although ozone in the stratosphere is a necessary protector against the sun`s radiation, tropospheric ozone is actually a pollutant which damages materials and vegetation, acts as a respiratory irritant, and is a greenhouse gas. One of the two main sources of ozone in the troposphere is photochemical production. The photochemistry is initiated when hydrocarbons and carbon monoxide (CO) react with nitrogen oxides (NO{sub x} = NO + NO{sub 2}) in the presence of sunlight. Reaction with the hydroxyl radical, OH, is the main sink for many tropospheric gases. The hydroxyl radical is highly reactive and has a lifetime on the order of seconds. Its formation is initiated by the photolysis of tropospheric ozone. Tropospheric chemistry involves a complex, non-linear set of chemical reactions between atmospheric species that vary substantially in time and space. To model these and other species on a global scale requires the use of a global, three-dimensional chemistry, transport, and deposition (CTD) model. In this work, I developed two such three dimensional CTD models. The first model incorporated the chemistry necessary to model tropospheric ozone production from the reactions of nitrogen oxides with carbon monoxide (CO) and methane (CH{sub 4}). The second also included longer-lived alkane species and the biogenic hydrocarbon isoprene, which is emitted by growing plants and trees. The models` ability to predict a number of key variables (including the concentration of O{sub 3}, OH, and other species) were evaluated. Then, several scenarios were simulated to understand the change in the chemistry of the troposphere since preindustrial times and the role of anthropogenic NO{sub x} on present day conditions.

Atherton, C.S.

1995-01-05T23:59:59.000Z

246

Ensemble modeling of transport and dispersion simulations guided by machine learning hypotheses generation  

Science Conference Proceedings (OSTI)

In this article an approach is presented where machine learning classifiers are used to drive an ensemble modeling method of multiple atmospheric transport and dispersion simulations. The goal is to achieve a higher spread of the results with a lower ... Keywords: Ensemble modeling, Machine learning, Transport and dispersion simulations

Andreas D. Lattner; Guido Cervone

2012-11-01T23:59:59.000Z

247

Pacific Ocean Heat Transport at 24N in a High-Resolution Global Model  

Science Conference Proceedings (OSTI)

Meridional heat transport in the North Pacific Ocean in a seasonally forced high-resolution global ocean general circulation model is compared to observations. At 24N, annual mean heat transport in the model of 0.371011W is half the most recent ...

John L. Wilkin; James V. Mansbridge; J. Stuart Godfrey

1995-10-01T23:59:59.000Z

248

Transportation Network Routing Models RNL has a staff with extensive  

E-Print Network (OSTI)

Analysis Geo-Spatial Information Tools Defense Transportation Energy Policy Analysis Environmental Policy is a representation of the North American railroad system that contains every active railroad route in the US, Canada are the effects of changes in transportation costs, demands, or policies? ORNL's Comparative Advantage

249

Distributed decision evaluation model in public transportation systems  

Science Conference Proceedings (OSTI)

Due to several external and internal disturbances affecting public transportation systems, some regulation measures have to be undertaken. In the regulation process, the regulator has to evaluate a number of possible decisions in order to determine best ... Keywords: Multi-agent systems, Multicriteria optimization, Pareto optimality, Plurality voting, Public transportation systems, Traffic regulation, a-efficiency

Imen Boudali; Ins Ben Jaafar; Khaled Ghedira

2008-04-01T23:59:59.000Z

250

Atmospheric Transports, the Thermohaline Circulation, and Flux Adjustments in a Simple Coupled Model  

Science Conference Proceedings (OSTI)

A theoretical analysis of the interactions between atmospheric meridional transports and the thermohaline circulation is presented, using a four-box ocean-atmosphere model in one hemisphere. The model is a simplified version of that developed by ...

Jochem Marotzke; Peter H. Stone

1995-06-01T23:59:59.000Z

251

Design and Validation of an Offline Oceanic Tracer Transport Model for a Carbon Cycle Study  

Science Conference Proceedings (OSTI)

An offline passive tracer transport model with self-operating diagnostic-mode vertical mixing and horizontal diffusion parameterizations is used with assimilated ocean currents to find the chlorofluorocarbon (CFC-11) cycle in oceans. This model ...

Vinu Valsala; Shamil Maksyutov; Ikeda Motoyoshi

2008-06-01T23:59:59.000Z

252

The Role of the Nonlocal Transport in Modeling the Shear-Driven Atmospheric Boundary Layer  

Science Conference Proceedings (OSTI)

In this work the role played by the transport equations including nonlocal terms in simulating the atmospheric turbulence is investigated. Two different models are compared: the first one is a standard E? model solving two dynamical equations ...

E. Ferrero; M. Racca

2004-06-01T23:59:59.000Z

253

Modeling Pollutant Transport during High-Ozone Episodes in the Southern Appalachian Mountains  

Science Conference Proceedings (OSTI)

Airflow patterns and pollution transport in the southern Appalachian Mountains region of the southeastern United States are examined using mesoscale meteorological models and a Lagrangian particle dispersion model (LPDM). The two primary goals of ...

Stephen F. Mueller; Aaron Song; William B. Noms; Shekar Gupta; Richard T. McNider

1996-11-01T23:59:59.000Z

254

Implied Ocean Heat Transports in the Standard and Superparameterized Community Atmospheric Models  

Science Conference Proceedings (OSTI)

Implied ocean heat transport (To) based on net surface energy budgets is computed for two versions of the Community Atmospheric Model (CAM, version 3.0) general circulation model (GCM). The first version is the standard CAM with parameterized ...

Charlotte A. DeMott; David A. Randall; Marat Khairoutdinov

2010-04-01T23:59:59.000Z

255

A Diagnostic Analysis of a Long-Term Regional Air Pollutant Transport Model  

Science Conference Proceedings (OSTI)

Predicted concentrations from the Regional Air Pollutant Transport (RAPT) model are compared with the corresponding observed values of sulfate, and the results used to define strengths and weaknesses in the model formulation.

Daniel J. McNaughton; Carl M. Berkowitz; Robert C. Williams

1981-07-01T23:59:59.000Z

256

A Two-Cylinder Model of Cumulus Cells and Its Application in Computing Cumulus Transports  

Science Conference Proceedings (OSTI)

A two-cylinder model suitable for computing vertical transports in cumulus cells is formulated. The model includes explicit computation of perturbation pressure and allows the study of the evolution of raindrop size spectra. Sensitivity tests ...

Man Kong Yau

1980-11-01T23:59:59.000Z

257

Modeling of Transport in Lithium Ion Battery Electrodes  

E-Print Network (OSTI)

Lithium ion battery systems are promising solutions to current energy storage needs due to their high operating voltage and capacity. Numerous efforts have been conducted to model these systems in order to aid the design process and avoid expensive and time consuming prototypical experiments. Of the numerous processes occurring in these systems, solid state transport in particular has drawn a large amount of attention from the research community, as it tends to be one of the rate limiting steps in lithium ion battery performance. Recent studies have additionally indicated that purposeful design of battery electrodes using 3D microstructures offers new freedoms in design, better use of available cell area, and increased battery performance. The following study is meant to serve as a first principles investigation into the behaviors of 3D electrode architectures by monitoring concentration and cycle behaviors under realistic operating conditions. This was accomplished using computational tools to model the solid state diffusion behavior in several generated electrode morphologies. Developed computational codes were used to generate targeted structures under prescribed conditions of particle shape, size, and overall morphology. The diffusion processes in these morphologies were simulated under conditions prescribed from literature. Primary results indicate that parameters usually employed to describe electrode geometry, such as volume to surface area ratio, cannot be solely relied upon to predict or characterize performance. Additionally, the interaction between particle shapes implies some design aspects that may be exploited to improve morphology behavior. Of major importance is the degree of particle isolation and overlap in 3D architectures, as these govern gradient development and lithium depletion within the electrode structures. The results of this study indicate that there are optimum levels of these parameters, and so purposeful design must make use of these behaviors.

Martin, Michael

2012-05-01T23:59:59.000Z

258

Location Analysis Model for Belgian Intermodal Terminals: Importance of the value of time in the intermodal transport chain  

Science Conference Proceedings (OSTI)

Intermodal transport, the combination and integration of several transport modes, with the use of loading units, is in most cases more environmentally friendly than unimodal road transport for the carriage of goods. The LAMBIT-model (Location Analysis ... Keywords: Empty returns, GIS network model, Intermodal transport, Value of time

Ethem Pekin; Cathy Macharis; Dries Meers; Piet Rietveld

2013-02-01T23:59:59.000Z

259

Modeling of coulpled deformation and permeability evolution during fault reactivation induced by deep underground injection of CO2  

Science Conference Proceedings (OSTI)

The interaction between mechanical deformation and fluid flow in fault zones gives rise to a host of coupled hydromechanical processes fundamental to fault instability, induced seismicity, and associated fluid migration. In this paper, we discuss these coupled processes in general and describe three modeling approaches that have been considered to analyze fluid flow and stress coupling in fault-instability processes. First, fault hydromechanical models were tested to investigate fault behavior using different mechanical modeling approaches, including slip interface and finite-thickness elements with isotropic or anisotropic elasto-plastic constitutive models. The results of this investigation showed that fault hydromechanical behavior can be appropriately represented with the least complex alternative, using a finite-thickness element and isotropic plasticity. We utilized this pragmatic approach coupled with a strain-permeability model to study hydromechanical effects on fault instability during deep underground injection of CO{sub 2}. We demonstrated how such a modeling approach can be applied to determine the likelihood of fault reactivation and to estimate the associated loss of CO{sub 2} from the injection zone. It is shown that shear-enhanced permeability initiated where the fault intersects the injection zone plays an important role in propagating fault instability and permeability enhancement through the overlying caprock.

Cappa, F.; Rutqvist, J.

2010-06-01T23:59:59.000Z

260

Reactive Geochemical Transport Modeling of Concentrated Aqueous Solutions: Supplement to TOUGHREACT User's Guide for the Pitzer Ion-Interaction Model  

E-Print Network (OSTI)

144 o C. A water-cooled condenser was attached at the top ofthe end block (at the condenser outflow) is allowed contactis condensed in the condenser, represented by a cooler block

Zhang, Guoxiang; Spycher, Nicolas; Xu, Tianfu; Sonnenthal, Eric; Steefel, Carl

2006-01-01T23:59:59.000Z

Note: This page contains sample records for the topic "reactive transport models" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


261

Transportation  

NLE Websites -- All DOE Office Websites (Extended Search)

Due to limited parking, all visitors are strongly encouraged to: Due to limited parking, all visitors are strongly encouraged to: 1) car-pool, 2) take the Lab's special conference shuttle service, or 3) take the regular off-site shuttle. If you choose to use the regular off-site shuttle bus, you will need an authorized bus pass, which can be obtained by contacting Eric Essman in advance. Transportation & Visitor Information Location and Directions to the Lab: Lawrence Berkeley National Laboratory is located in Berkeley, on the hillside directly above the campus of University of California at Berkeley. The address is One Cyclotron Road, Berkeley, California 94720. For comprehensive directions to the lab, please refer to: http://www.lbl.gov/Workplace/Transportation.html Maps and Parking Information: On Thursday and Friday, a limited number (15) of barricaded reserved parking spaces will be available for NON-LBNL Staff SNAP Collaboration Meeting participants in parking lot K1, in front of building 54 (cafeteria). On Saturday, plenty of parking spaces will be available everywhere, as it is a non-work day.

262

Model Annex for Preparedness and Response to Radiological Transportation Incidents  

Energy.gov (U.S. Department of Energy (DOE))

This part should contain a general statement of the intent of this Annex. To provide for the planning, preparedness and coordination of emergency service efforts to respond to a transportation...

263

Modeling and Optimization for Transportation Systems Planning and Operations  

E-Print Network (OSTI)

In this paper, we focus on a number of applications of network optimization techniques to transportation systems analysis. In particular, network analysis problems, network design problems, and network management problems ...

Gartner, Nathan H.

264

Human and modeling approaches for humanitarian transportation planning  

E-Print Network (OSTI)

Recent disasters have highlighted the need for more effective supply chain management during emergency response. Planning and prioritizing the use of trucks and helicopters to transport humanitarian aid to affected communities ...

Gralla, Erica Lynn

2012-01-01T23:59:59.000Z

265

Model studies of the structures, reactivities, and reaction mechanisms of metalloenzymes  

Science Conference Proceedings (OSTI)

Electronic structure theory, which in recent years has been actively and effectively applied to the modeling of chemical reactions involving transition-metal complexes, is now also being applied to the modeling of biological processes involving metalloenzymes. ...

K. Morokuma; D. G. Musaev; T. Vreven; H. Basch; M. Torrent; D. V. Khoroshun

2001-05-01T23:59:59.000Z

266

Worldwide transportation/energy demand, 1975-2000. Revised Variflex model projections  

SciTech Connect

The salient features of the transportation-energy relationships that characterize the world of 1975 are reviewed, and worldwide (34 countries) long-range transportation demand by mode to the year 2000 is reviewed. A worldwide model is used to estimate future energy demand for transportation. Projections made by the forecasting model indicate that in the year 2000, every region will be more dependent on petroleum for the transportation sector than it was in 1975. This report is intended to highlight certain trends and to suggest areas for further investigation. Forecast methodology and model output are described in detail in the appendices. The report is one of a series addressing transportation energy consumption; it supplants and replaces an earlier version published in October 1978 (ORNL/Sub-78/13536/1).

Ayres, R.U.; Ayres, L.W.

1980-03-01T23:59:59.000Z

267

Development, calibration and evaluation of two mathematical models for pollutant transport in a small river  

Science Conference Proceedings (OSTI)

The present research has two main objectives (1) to build two models for concentration prediction in a stream subject to a pollutant release and (2) to investigate options for estimating the parameters of the models. The models rely on the fundamental ... Keywords: Advection-dispersion equation, Dispersion coefficient estimation, Murray Burn, Pollutant transport modelling, River water quality, Tracer experiments, Velocity estimation

Elisabeta-Cristina Ani; Steve Wallis; Andrzej Kraslawski; Paul Serban Agachi

2009-10-01T23:59:59.000Z

268

A Long-Range Transport Model for East Asia to Estimate Sulfur Deposition in Japan  

Science Conference Proceedings (OSTI)

A long-range transport model for East Asia was developed to estimate the sulfur deposition in Japan. The model is a hybrid type that combines a trajectory model for distant sources with a Eulerian model for nearby sources. The processes of ...

Yoichi Ichikawa; Hiroshi Hayami; Shin-ichi Fujita

1998-10-01T23:59:59.000Z

269

Representation of Boundary Layer Moisture Transport in Cloud-Resolving Models  

Science Conference Proceedings (OSTI)

One of the important roles of the PBL is to transport moisture from the surface to the cloud layer. However, how this transport process can be accounted for in cloud-resolving models (CRMs) is not sufficiently clear and has rarely been examined. A ...

Chin-Hoh Moeng; Akio Arakawa

2012-11-01T23:59:59.000Z

270

Computers & Geosciences 29 (2003) 351359 A case against Kd-based transport models: natural attenuation  

E-Print Network (OSTI)

)-based transport model. The study site is a contaminated groundwater aquifer underneath a uranium mill tailings prediction of the fate and transport of regulated metals and radionuclides in the subsurface of abandoned mining sites is critical to the assessment of environmental impact and to the development of effective

Polly, David

271

Generalized linear model-based expert system for estimating the cost of transportation projects  

Science Conference Proceedings (OSTI)

Timely effective cost management requires reliable cost estimates at every stage of project development. While underestimation of transportation costs seems to be a global trend, improving early cost prediction accuracy in estimates is difficult. This ... Keywords: Cost management, Expert system, Generalized linear model, Relational database, Transportation projects

Jui-Sheng Chou

2009-04-01T23:59:59.000Z

272

A 3-D hydrodynamic dispersion model for modeling tracer transport in Geothermal Reservoirs  

E-Print Network (OSTI)

diffusion of a tracer or a radionuclide. This new module ofsimulate processes of tracer/radionuclide transport using ana) a tracer or a radionuclide is present and transported

Wu, Yu-Shu; Pruess, Karsten

1998-01-01T23:59:59.000Z

273

Cathode porous transport irreversibility model for PEM fuel cell design  

Science Conference Proceedings (OSTI)

The influence is studied of slip-irreversibility at the interface between the gas diffusion layer, also referred to here as the porous transport layer, and the catalyst layer of a proton exchange membrane fuel cell (PEMFC). A two-dimensional cathode ... Keywords: catalyst layer, exergy, gas diffusion layer, slip flow irreversibility

E. O. B. Ogedengbe; M. A. Rosen

2009-02-01T23:59:59.000Z

274

Modeling diffusional transport in the interphase cell nucleus Annika Wedemeier  

E-Print Network (OSTI)

of Physics, Xiamen University, Xiamen 361005, People's Republic of China and ITPA Xiamen University, Xiamen 361005, People's Republic of China Jörg Langowski Deutsches Krebsforschungszentrum, D-69120 Heidelberg alive:1,2 Molecules transported through cell membranes, drugs on their way to their protein recep- tors

Langowski, Jörg

275

Modelling Prospects for Hydrogen-powered Transportation Until 2100  

E-Print Network (OSTI)

from transportation are: replacement of gasoline and diesel with biofuels, all-electric cars or near improvements, such as those promised by further penetration of electric­gasoline hybrid vehicles, are probably all-electric plug-in hybrids, and hydrogen fuel cell vehicles. Although large-scale

276

Modeling flow and transport in unsaturated fractured rock: An evaluation of the continuum approach  

Science Conference Proceedings (OSTI)

Because the continuum approach is relatively simple and straightforward to implement, it has been commonly used in modeling flow and transport in unsaturated fractured rock. However, the usefulness of this approach can be questioned in terms of its adequacy for representing fingering flow and transport in unsaturated fractured rock. The continuum approach thus needs to be evaluated carefully by comparing simulation results with field observations directly related to unsaturated flow and transport processes. This paper reports on such an evaluation, based on a combination of model calibration and prediction, using data from an infiltration test carried out in a densely fractured rock within the unsaturated zone of Yucca Mountain, Nevada. Comparisons between experimental and modeling results show that the continuum approach may be able to capture important features of flow and transport processes observed from the test. The modeling results also show that matrix diffusion may have a significant effect on the overall transport behavior in unsaturated fractured rocks, which can be used to estimate effective fracture-matrix interface areas based on tracer transport data. While more theoretical, numerical, and experimental studies are needed to provide a conclusive evaluation, this study suggests that the continuum approach is useful for modeling flow and transport in unsaturated, densely fractured rock.

Liu, Hui-Hai; Haukwa, Charles B.; Ahlers, C. Fredrik; Bodvarsson, Gudmundur S.; Flint, Alan L.; Guertal, William B.

2002-09-01T23:59:59.000Z

277

CHEPROO: A Fortran 90 object-oriented module to solve chemical processes in Earth Science models  

Science Conference Proceedings (OSTI)

Accurate prediction of contaminant migration in surface and ground water bodies, including interaction with aquifer and hyporheic zone materials requires reactive transport modeling. The increasing complexity and the procedure-oriented type of programming ... Keywords: Fortran 90, Geochemical modeling, Object-oriented programming, Reactive transport

S. A. Bea; J. Carrera; C. Ayora; F. Batlle; M. W. Saaltink

2009-06-01T23:59:59.000Z

278

Seasonal Heat Transport in a Primitive Equations Model of the Tropical Indian Ocean  

Science Conference Proceedings (OSTI)

This work analyses seasonal heat transport in an ocean-only numerical simulation of the Indian Ocean forced by realistic seasonal winds and surface heat fluxes north of 15S, assuming no Indonesian Throughflow. The seasonal changes in the model ...

S. Wacongne; R. Pacanowski

1996-12-01T23:59:59.000Z

279

Technology detail in a multi-sector CGE model : transport under climate policy  

E-Print Network (OSTI)

A set of three analytical models is used to study the imbedding of specific transport technologies within a multi-sector, multi-region evaluation of constraints on greenhouse emissions. Key parameters of a computable general ...

Schafer, Andreas.

280

Aerosol Influence on Cloud Microphysics Examined by Satellite Measurements and Chemical Transport Modeling  

Science Conference Proceedings (OSTI)

Anthropogenic aerosols are hypothesized to decrease cloud drop radius and increase cloud droplet number concentration enhancing cloud optical depth and albedo. Here results have been used from a chemical transport model driven by the output of a ...

Harshvardhan; S. E. Schwartz; C. M. Benkovitz; G. Guo

2002-02-01T23:59:59.000Z

Note: This page contains sample records for the topic "reactive transport models" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


281

An Objective Method for Determining the Generalized Transport Tensor for Two-Dimensional Eulerian Models  

Science Conference Proceedings (OSTI)

An objective method for deriving the components of a generalized transport tensor for a two-dimensional model is presented. The method uses representative meridional and vertical velocities and thermodynamic scalars at a uniform grid to reduce ...

Edwin F. Danielsen

1981-07-01T23:59:59.000Z

282

Improving parameterization of scalar transport through vegetation in a coupled ecosystem-atmosphere model  

E-Print Network (OSTI)

Several regional-scale ecosystem models currently parameterize subcanopy scalar transport using a rough-wall boundary eddy diffusivity formulation. This formulation predicts unreasonably high soil evaporation beneath tall, ...

Link, Percy Anne

2008-01-01T23:59:59.000Z

283

Inversion of long-lived trace gas emissions using combined Eulerian and Lagrangian chemical transport models  

E-Print Network (OSTI)

We present a method for estimating emissions of long-lived trace gases from a sparse global network of high-frequency observatories, using both a global Eulerian chemical transport model and Lagrangian particle dispersion ...

Manning, A. J.

284

Comparisons of Transport and Dispersion Model Predictions of the URBAN 2000 Field Experiment  

Science Conference Proceedings (OSTI)

The tracer releases of the URBAN 2000 urban tracer and meteorological field experiment conducted in Salt Lake City, Utah, in October 2000 provided a wealth of data for comparison with the predictions of transport and dispersion models. ...

Steve Warner; Nathan Platt; James F. Heagy

2004-06-01T23:59:59.000Z

285

Underground Test Area Subproject Phase I Data Analysis Task. Volume VII - Tritium Transport Model Documentation Package  

SciTech Connect

Volume VII of the documentation for the Phase I Data Analysis Task performed in support of the current Regional Flow Model, Transport Model, and Risk Assessment for the Nevada Test Site Underground Test Area Subproject contains the tritium transport model documentation. Because of the size and complexity of the model area, a considerable quantity of data was collected and analyzed in support of the modeling efforts. The data analysis task was consequently broken into eight subtasks, and descriptions of each subtask's activities are contained in one of the eight volumes that comprise the Phase I Data Analysis Documentation.

None

1996-12-01T23:59:59.000Z

286

Numerical Modeling of Reactive Multiphase Flow for FCC and Hot Gas Desulfurization Circulating Fluidized Beds  

Science Conference Proceedings (OSTI)

This work was carried out to understand the behavior of the solid and gas phases in a CFB riser. Only the riser is modeled as a straight pipe. A model with linear algebraic approximation to solids viscosity of the form, {musubs} = 5.34{epsisubs}, ({espisubs} is the solids volume fraction) with an appropriate boundary condition at the wall obtained by approximate momentum balance solution at the wall to acount for the solids recirculation is tested against experimental results. The work done was to predict the flow patterns in the CFB risers from available experimental data, including data from a 7.5-cm-ID CFB riser at the Illinois Institute of Technology and data from a 20.0-cm-ID CFB riser at the Particulate Solid Research, Inc., facility. This research aims at modeling the removal of hydrogen sulfide from hot coal gas using zinc oxide as the sorbent in a circulating fluidized bed and in the process indentifying the parameters that affect the performance of the sulfidation reactor. Two different gas-solid reaction models, the unreacted shrinking core (USC) and the grain model were applied to take into account chemical reaction resistances. Also two different approaches were used to affect the hydrodynamics of the process streams. The first model takes into account the effect of micro-scale particle clustering by adjusting the gas-particle drag law and the second one assumes a turbulent core with pseudo-steady state boundary condition at the wall. A comparison is made with experimental results.

None

2005-07-01T23:59:59.000Z

287

A reactive BGK-type model: influence of elastic collisions and chemical interactions  

E-Print Network (OSTI)

, momentum and total energy (kinetic plus internal chemical bond energy). Moreover the H theorem holds true is typical in Hydrogen combustion applications. #12;KINETIC MODEL With reference to Eq. (2), the microscopic reproduces the laws of chemical kinetics. #12;Conservation laws. Conservation of mass, momentum and total

Ceragioli, Francesca

288

Time-dependent 2-D modeling of edge plasma transport with high intermittency due to blobs  

SciTech Connect

The results on time-dependent 2-D fluid modeling of edge plasmas with non-diffusive intermittent transport across the magnetic field (termed cross-field) based on the novel macro-blob approach are presented. The capability of this approach to simulate the long temporal evolution ({approx}0.1 s) of the background plasma and simultaneously the fast spatiotemporal dynamics of blobs ({approx}10{sup -4} s) is demonstrated. An analysis of a periodic sequence of many macro-blobs (PSMB) is given showing that the resulting plasma attains a dynamic equilibrium. Plasma properties in the dynamic equilibrium are discussed. In PSMB modeling, the effect of macro-blob generation frequency on edge plasma parameters is studied. Comparison between PSMB modeling and experimental profile data is given. The calculations are performed for the same plasma discharge using two different models for anomalous cross-field transport: time-average convection and PSMB. Parametric analysis of edge plasma variation with transport coefficients in these models is presented. The capability of the models to accurately simulate enhanced transport due to blobs is compared. Impurity dynamics in edge plasma with macro-blobs is also studied showing strong impact of macro-blob on profiles of impurity charge states caused by enhanced outward transport of high-charge states and simultaneous inward transport of low-charge states towards the core. Macro-blobs cause enhancement of sputtering rates, increase radiation and impurity concentration in plasma, and change erosion/deposition patterns.

Pigarov, A. Yu.; Krasheninnikov, S. I. [University of California at San Diego, La Jolla, California 92093 (United States); Rognlien, T. D. [Lawrence Livermore National Laboratory, Livermore, California 94551 (United States)

2012-07-15T23:59:59.000Z

289

Exact results for parallel-chain kinetic models of biological transport Anatoly B. Kolomeisky  

E-Print Network (OSTI)

-state models. Thus, the application of phenomenological simple chemical kinetic models20­22,25 which provide ``chemical'' approach is based on a kinetic multistate description of the molecular motor transport.17 or conformations leads to the motion of motor proteins. In the simplest chemical kinetic model see Fig. 1 , a motor

290

Evaluation of Long-Range Transport Models for Acidic Deposition in East Asia  

Science Conference Proceedings (OSTI)

A comparison between transport models is done to study the sulfur deposition in East Asia. A single-layer Lagrangian model with simple chemistry is compared to a multilayered 3D Eulerian model. The comparison is done for two-month-long episodes ...

Mahesh J. Phadnis; Gregory R. Carmichael; Yoichi Ichikawa; Hiroshi Hayami

1998-10-01T23:59:59.000Z

291

Coupling geological and numerical models to simulate groundwater flow and contaminant transport in fractured media  

Science Conference Proceedings (OSTI)

A new modeling approach is presented to improve numerical simulations of groundwater flow and contaminant transport in fractured geological media. The approach couples geological and numerical models through an intermediate mesh generation phase. As ... Keywords: Fractures, Geomodel, Influence coefficient technique, Numerical modeling, Tetrahedra

Daniela Blessent; Ren Therrien; Kerry MacQuarrie

2009-09-01T23:59:59.000Z

292

Dynamical modeling of transport in MOS structures containing silicon nanocrystals for memory applications  

Science Conference Proceedings (OSTI)

A compact model that can be used to reproduce both quasi-static and dynamic characteristics of basic MOS cells with embedded Si-nc is presented. The structure is modeled through a device-like complex matrix of tunnel junctions, resulting in a time-dependent ... Keywords: Flash memories, Nanocrystals, Nonvolatile memories, Silicon, Silicon nanocrystals, Transport modeling

Josep Carreras; O. Jambois; M. Perlvarez; Y. Lebour; B. Garrido

2008-12-01T23:59:59.000Z

293

Streamtube Fate and Transport Modeling of the Source Term for the Old Radioactive Waste  

SciTech Connect

The modeling described in this report is an extension of previous fate and transport modeling for the Old Radioactive Waste Burial Ground Corrective Measures Study/Feasibility Study. The purpose of this and the previous modeling is to provide quantitative input to the screening of remedial alternatives for the CMS/FS for this site.

Brewer, K.

2000-11-16T23:59:59.000Z

294

Analytical modelling of hydrogen transport in reactor containments  

E-Print Network (OSTI)

There are two diffusion processes, molecular and turbulent, which should be modelled in different ways. Molecular diffusion is modelled by Wilke's formula for the multi-component gas diffusion, where the diffusion constants ...

Manno, V.

1983-01-01T23:59:59.000Z

295

Proceedings: Workshop on CO2 Transport/Storage Cost Modeling  

Science Conference Proceedings (OSTI)

If reductions in CO2 emissions are needed in the utility industry, one of the potential solutions is application of CO2 capture and storage. In order to make informed decisions on applying CO2 capture and storage to the utility industry, high quality estimates of the costs are needed. While significant efforts have been made to evaluate the costs of CO2 capture from power plants, relatively little has been done to develop costs of transport and storage of CO2. This report presents the results of a worksh...

2009-03-27T23:59:59.000Z

296

TRANSPORTATION TRANSPORTATION  

E-Print Network (OSTI)

TEXASTRANS TEXAS TRANSPORTATION HALL HONOR OF HALL HONOR OF TEXASTRAN HALL HONOR OF TEXASTRAN HALL HONOR OF Inductees #12;2 TEXAS TRANSPORTATION HALL HONOR OF L NOR OF Texas is recognized as having one of the finest multimodal transportation systems in the world. The existence of this system has been key

297

Anomalous radial transport in tokamak edge plasma  

E-Print Network (OSTI)

1.2 Transport in tokamakAnomalous radial transport model for edge plasma . . . . . .Anomalous transport . . . . . . . . . . . . . . . . . . . .

Bodi, Vasudeva Raghavendra Kowsik

2010-01-01T23:59:59.000Z

298

The Seasonal Cycle of Meridional Heat Transport in a Numerical Model of the Pacific Equatorial Upwelling Zone  

Science Conference Proceedings (OSTI)

The seasonal heat transport mechanisms important in the Pacific equatorial upwelling zone are investigated using the primitive equation, reduced gravity model developed by Gent and Cane. Mechanisms of meridional heat transport are shown and ...

Esther C. Brady; Peter R. Gent

1994-12-01T23:59:59.000Z

299

A technical modeler's interface for urbansim, a system for integrated land use, transportation, and environmental modeling  

Science Conference Proceedings (OSTI)

Patterns of land use and available transportation systems play a critical role in determining the economic vitality, livability, and sustainability of urban areas. Transportation interacts strongly with land use. For example, automobile-oriented development ...

Alan Borning; Paul Waddell

2004-05-01T23:59:59.000Z

300

Lessons Learned from Alternative Transportation Fuels: Modeling Transition Dynamics  

DOE Green Energy (OSTI)

Report focuses on understanding how analytical system modeling and data from AFV experiences could improve our understanding of the dynamic forces governing the transition to a hydrogen future.

Welch, C.

2006-02-01T23:59:59.000Z

Note: This page contains sample records for the topic "reactive transport models" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


301

Modeling electron transport in the presence of electric and magnetic fields.  

SciTech Connect

This report describes the theoretical background on modeling electron transport in the presence of electric and magnetic fields by incorporating the effects of the Lorentz force on electron motion into the Boltzmann transport equation. Electromagnetic fields alter the electron energy and trajectory continuously, and these effects can be characterized mathematically by differential operators in terms of electron energy and direction. Numerical solution techniques, based on the discrete-ordinates and finite-element methods, are developed and implemented in an existing radiation transport code, SCEPTRE.

Fan, Wesley C.; Drumm, Clifton Russell; Pautz, Shawn D.; Turner, C. David

2013-09-01T23:59:59.000Z

302

Coupled Model for Heat and Water Transport in a High Level Waste Repository  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

Coupled Model for Heat and Water Transport in a High Level Waste Coupled Model for Heat and Water Transport in a High Level Waste Repository in Salt Coupled Model for Heat and Water Transport in a High Level Waste Repository in Salt This report summarizes efforts to simulate coupled thermal-hydrological-chemical (THC) processes occurring within a generic hypothetical high-level waste (HLW) repository in bedded salt; chemical processes of the system allow precipitation and dissolution of salt with elevated temperatures that drive water and water vapor flow around hot waste packages. Characterizing salt backfill processes is an important objective of the exercise. An evidence-based algorithm for mineral dehydration is also applied in the modeling. The Finite Element Heat and Mass transfer code (FEHM) is used to simulate coupled thermal,

303

The Variation of Transport Through the Straits of Florida: A Barotropic Model Study  

Science Conference Proceedings (OSTI)

A high-resolution, barotropic model of the North Atlantic is used to study the variation of transport through the Straits of Florida on timescales from a few days to seasonal. The model is driven by wind and atmospheric pressure forcing derived ...

Richard J. Greatbatch; Youyu Lu; Brad DeYoung; Jimmy C. Larsen

1995-11-01T23:59:59.000Z

304

Software realization problems of mathematical models of pollutants transport in rivers  

Science Conference Proceedings (OSTI)

A software package of realization of mathematical models of pollutants transport in rivers is offered. This package is designed as a up-to-date convenient, reliable tool for specialists of various areas of knowledge such as ecology, hydrology, building, ... Keywords: Difference scheme, Mathematical model, Software package, Solution accuracy, Time of solution

K. J. Kachiashvili; D. I. Melikdzhanian

2009-10-01T23:59:59.000Z

305

Review of the shear-stress transport turbulence model experience from an industrial perspective  

Science Conference Proceedings (OSTI)

The present author was asked to provide an update on the status and the more recent developments around the shear-stress transport (SST) turbulence model for this special issue of the journal. The article is therefore not intended as a comprehensive ... Keywords: SAS, SST turbulence model, engineering flows, laminar-turbulent transition, scale-adaptive simulation, unsteady flows

Florian R. Menter

2009-04-01T23:59:59.000Z

306

Revised rail-stop exposure model for incident-free transport of nuclear waste  

SciTech Connect

This report documents a model for estimating railstop doses that occur during incident-free transport of nuclear waste by rail. The model, which has been incorporated into the RADTRAN III risk assessment code, can be applied to general freight and dedicated train shipments of waste.

Ostmeyer, R.M.

1986-02-01T23:59:59.000Z

307

Baseline requirements of the proposed action for the Transportation Management Division routing models  

Science Conference Proceedings (OSTI)

The potential impacts associated with the transportation of hazardous materials are important to shippers, carriers, and the general public. This is particularly true for shipments of radioactive material. The shippers are primarily concerned with safety, security, efficiency, and equipment requirements. The carriers are concerned with the potential impact that radioactive shipments may have on their operations--particularly if such materials are involved in an accident. The general public has also expressed concerns regarding the safety of transporting radioactive and other hazardous materials through their communities. Because transportation routes are a central concern in hazardous material transport, the prediction of likely routes is the first step toward resolution of these issues. In response to these routing needs, several models have been developed over the past fifteen years at Oak Ridge National Laboratory (ORNL). The HIGHWAY routing model is used to predict routes for truck transportation, the INTERLINE routing model is used to predict both rail and barge routes, and the AIRPORT locator model is used to determine airports with specified criteria near a specific location. As part of the ongoing improvement of the US Department of Energy`s (DOE) Environmental Management Transportation Management Division`s (EM-261) computer systems and development efforts, a Baseline Requirements Assessment Session on the HIGHWAY, INTERLINE, and AIRPORT models was held at ORNL on April 27, 1994. The purpose of this meeting was to discuss the existing capabilities of the models and data bases and to review enhancements of the models and data bases to expand their usefulness. The results of the Baseline Requirements Assessment Section will be discussed in this report. The discussions pertaining to the different models are contained in separate sections.

Johnson, P.E.; Joy, D.S.

1995-02-01T23:59:59.000Z

308

Phase II Contaminant Transport Parameters for the Groundwater Flow and Contaminant Transport Model of Corrective Action Unit 98: Frenchman Flat, Nye County, Nevada, Rev. No.: 0  

Science Conference Proceedings (OSTI)

This report documents pertinent transport data and data analyses as part of the Phase II Corrective Action Investigation (CAI) for Frenchman Flat (FF) Corrective Action Unit (CAU) 98. The purpose of this data compilation and related analyses is to provide the primary reference to support parameterization of the Phase II FF CAU transport model.

DeNovio, Nicole M.; Bryant, Nathan; King, Chrissi B.; Bhark, Eric; Drellack, Sigmund L.; Pickens, John F.; Farnham, Irene; Brooks, Keely M.; Reimus, Paul; Aly, Alaa

2005-04-01T23:59:59.000Z

309

MATHEMATICAL MODELS OF THERMAL AND CHEMICAL TRANSPORT IN GEOLOGIC MEDIA  

E-Print Network (OSTI)

for Modeling Fluid and Heat Flow in Fractured Porous Media,Fluid Flow in a Single Fracture Because the topology of fractured media is different from that of porous media,

Lai, C.-H.

2010-01-01T23:59:59.000Z

310

Energy Balance Models Incorporating Transport of Thermal and Latent Energy  

Science Conference Proceedings (OSTI)

Standard latitudinally resolved energy balance models describe conservation of energy on a sphere subject to solar heating, cooling by infrared radiation and diffusive redistribution of energy according to a Fourier type heat flow with flux ...

Brian P. Flannery

1984-02-01T23:59:59.000Z

311

Horizontal Dispersion Parameters for Long-Range Transport Modeling  

Science Conference Proceedings (OSTI)

A computer model using actual meteorological data is developed to simulate the effects of wind shear on an instantaneous pollutant puff. The effect of wind shear on dispersion is obtained by subdividing, during the nocturnal phase, the previous ...

Roland R. Draxler; Albion D. Taylor

1982-03-01T23:59:59.000Z

312

Realistic modeling of chamber transport for heavy-ion fusion  

E-Print Network (OSTI)

3-m pipe lined with a molten-salt vortex to protect thesurface. This molten-salt layer is modeled as an insulatorand LiF vapor from the molten salt jets used to protect the

2003-01-01T23:59:59.000Z

313

A SCOPING STUDY: Development of Probabilistic Risk Assessment Models for Reactivity Insertion Accidents During Shutdown In U.S. Commercial Light Water Reactors  

SciTech Connect

This report documents the scoping study of developing generic simplified fuel damage risk models for quantitative analysis from inadvertent reactivity insertion events during shutdown (SD) in light water pressurized and boiling water reactors. In the past, nuclear fuel reactivity accidents have been analyzed both mainly deterministically and probabilistically for at-power and SD operations of nuclear power plants (NPPs). Since then, many NPPs had power up-rates and longer refueling intervals, which resulted in fuel configurations that may potentially respond differently (in an undesirable way) to reactivity accidents. Also, as shown in a recent event, several inadvertent operator actions caused potential nuclear fuel reactivity insertion accident during SD operations. The set inadvertent operator actions are likely to be plant- and operation-state specific and could lead to accident sequences. This study is an outcome of the concern which arose after the inadvertent withdrawal of control rods at Dresden Unit 3 in 2008 due to operator actions in the plant inadvertently three control rods were withdrawn from the reactor without knowledge of the main control room operator. The purpose of this Standardized Plant Analysis Risk (SPAR) Model development project is to develop simplified SPAR Models that can be used by staff analysts to perform risk analyses of operating events and/or conditions occurring during SD operation. These types of accident scenarios are dominated by the operator actions, (e.g., misalignment of valves, failure to follow procedures and errors of commissions). Human error probabilities specific to this model were assessed using the methodology developed for SPAR model human error evaluations. The event trees, fault trees, basic event data and data sources for the model are provided in the report. The end state is defined as the reactor becomes critical. The scoping study includes a brief literature search/review of historical events, developments of a small set of comprehensive event trees and fault trees and recommendation for future work.

S. Khericha

2011-06-01T23:59:59.000Z

314

Extended three-dimensional ADCIRC hydrodynamic model to include baroclinic flow and sediment transport  

E-Print Network (OSTI)

The objective of this research is to identify the circulation patterns of the water and sediment fluxes in coastal and estuarine zones, where the shoaling processes correlate with tide generating flow patterns. The research provides a better understanding of the characteristics of spatial and temporal variability of currents. An important deviation from previous research is the inclusion of the baroclinic term, which becomes very important in density driven flows. The understanding of this process provides a basis for determining how the water circulation three-dimensionally controls the hydrodynamics of the system and ultimately transports the suspended and soluble materials due to combined currents and waves. A three-dimensional circulation model is used to calculate the water circulation. The model is based on the three-dimensional (3D) version of Advanced Circulation (AD-CIRC) Hydrodynamic Model with extending the Sediment Transport module. The model is based on the finite element method on unstructured grids. The output of the hydrody-namic model is used to estimate spatial and temporal advections, dispersions and bottom shear stress for the erosion, suspension, deposition and transport of sediment. The model development includes extending the existing three-dimensional (3D) ADCIRC Model with (1) baroclinic forcing term and (2) transport module of suspended and soluble materials. The transport module covers the erosion, material suspension and deposition processes for both cohesive and non-cohesive type sediments. The inclusion of the baroclinic demonstrates the potential of over or underpredicting the total net transport of suspended cohesive sediment under influence of currents. The model provides less than 6% error of theoretical mass conservation for eroded, suspended and deposited sediment material. The inclusion of the baroclinic term in stratified water demonstrates the prevailing longshore sediment transport. It is shown that the model has an application to the transport of the cohesive sediments from the mouth of the Mississippi River along the north shore of the Gulf of Mexico towards and along the Texas coast. The model is also applicable to determine the design erosion thickness of a cap for isolating contaminated dredged material and to evaluate the appro-priate grain size of cap sediments to minimize the erosion.

Pandoe, Wahyu Widodo

2003-05-01T23:59:59.000Z

315

A model of hyphal tip growth involving microtubule-based transport  

E-Print Network (OSTI)

We propose a simple model for mass transport within a fungal hypha and its subsequent growth. Inspired by the role of microtubule-transported vesicles, we embody the internal dynamics of mass inside a hypha with mutually excluding particles progressing stochastically along a growing one-dimensional lattice. The connection between long range transport of materials for growth, and the resulting extension of the hyphal tip has not previously been addressed in the modelling literature. We derive and analyse mean-field equations for the model and present a phase diagram of its steady state behaviour, which we compare to simulations. We discuss our results in the context of the filamentous fungus, Neurospora crassa.

K. E. P. Sugden; M. R. Evans; W. C. K. Poon; N. D. Read

2006-05-09T23:59:59.000Z

316

Conceptual model for regional radionuclide transport from a salt dome repository: a technical memorandum  

Science Conference Proceedings (OSTI)

Disposal of high-level radioactive wastes is a major environmental problem influencing further development of nuclear energy in this country. Salt domes in the Gulf Coast Basin are being investigated as repository sites. A major concern is geologic and hydrologic stability of candidate domes and potential transport of radionuclides by groundwater to the biosphere prior to their degradation to harmless levels of activity. This report conceptualizes a regional geohydrologic model for transport of radionuclides from a salt dome repository. The model considers transport pathways and the physical and chemical changes that would occur through time prior to the radionuclides reaching the biosphere. Necessary, but unknown inputs to the regional model involve entry and movement of fluids through the repository dome and across the dome-country rock interface and the effect on the dome and surrounding strata of heat generated by the radioactive wastes.

Kier, R.S.; Showalter, P.A.; Dettinger, M.D.

1980-05-30T23:59:59.000Z

317

Heat Transport in Groundwater Systems--Finite Element Model  

E-Print Network (OSTI)

Solar energy is a promising alternate energy source for space heating. A method of economic long term solar energy storage is needed. Researchers have proposed storing solar energy by injecting hot water heated using solar collectors into groundwater aquifers for long term energy storage. Analytical solutions are available that predict water temperatures as hot water is injected into a groundwater aquifer, but little field and laboratory data are available to verify these models. The objectives of this study were to construct a laboratory model to simulate hot water injection into a confined aquifer, to use data from the model to verify analytical solutions modeling this process, and to evaluate the effects of physical properties and design parameters on thermal recovery efficiency. Initial studies of hot water injection into underground reservoirs were done by the petroleum industry while studying secondary and tertiary oil recovery methods. These studies involved small laboratory models. Advances in computer technology made it possible to model these systems numerically. Many assumptions must be made to predict temperature distributions and thermal efficiencies using analytical models which are not required in numerical solutions. To simulate hot water injection into a confined aquifer, a laboratory model (a 1.8288 m deep, 0.2 radian sector tank, that was 7.01 m in the radial direction) was constructed. There were 39 temperature and 15 fluid pressure measuring locations through the model. Water was supplied to the model at a constant temperature and flow rate. The flow layer was composed of a fine grained Texblast blasting sand. Four runs were made. During the initial run, no heat transfer took place and the hydraulic conductivity was measured. Three runs were made where the heat transfer was monitored. Water level data from the heat transfer runs showed that as the temperature of the aquifer increased, the hydraulic conductivity increased. Temperature data indicated that the three radii closest to the well bore reached thermal equilibrium. The equilibrium temperature decreased as radius increased. From Run 1 to Run 2, the equilibrium temperature increased at each radius because a larger flow rate was used. A vertical thermal gradient existed in the flow layer with the less dense warm water floating out over the cooler more dense water initially in the model. During the pumping cycle, the temperatures gradually decreased. The temperature of the water as it was pumped out of the model was measured and the energy recovered was computed using the initial temperature as a reference. Various other temperatures were used as a base reference to calculate recovery efficiency. There were heat losses out the sides of the model. The assumption of angular symmetry made in all analytical solutions was therefore not met. For this reason, the analytical solutions showed adequate, but not great, agreement with the experimental temperature distributions. Using the analytical solutions, the effects of changing system design parameters were evaluated. Increasing thermal conductivity in the flow layer caused the temperature distribution to spread out but had no effect on thermal efficiency. Increasing the thermal conductivity in the confining layers caused the temperature profile to not move as far from the well, and decreased thermal efficiency. Injection rates are only indirectly related to thermal efficiency. The physical parameter having the greatest effect on thermal efficiency was the flow layer thickness. As thickness increased, thermal efficiency increased.

Grubaugh, E. K.; Reddell, D. L.

1980-08-01T23:59:59.000Z

318

Gas transport model for chemical vapor infiltration. Topical report  

Science Conference Proceedings (OSTI)

A node-bond percolation model is presented for the gas permeability and pore surface area of the coarse porosity in woven fiber structures during densification by chemical vapor infiltration (CVI). Model parameters include the number of nodes per unit volume and their spatial distribution, and the node and bond radii and their variability. These parameters relate directly to structural features of the weave. Some uncertainty exists in the proper partition of the porosity between {open_quotes}node{close_quotes} and{open_quote}bond{close_quotes} and between intra-tow and inter-tow, although the total is constrained by the known fiber loading in the structure. Applied to cloth layup preforms the model gives good agreement with the limited number of available measurements.

Starr, T.L. [Georgia Institute of Technology, Atlanta, GA (United States). School of Materials Science and Engineering

1995-05-01T23:59:59.000Z

319

Chombo-Crunch: Advanced Simulation of Subsurface Flow and Reactive...  

NLE Websites -- All DOE Office Websites (Extended Search)

Chombo-Crunch: Advanced Simulation of Subsurface Flow and Reactive Transport Processes Associated with Carbon Sequestration PI Name: David Trebotich Institution: Lawrence Berkeley...

320

Lattice-gas model for active vesicle transport by molecular motors with opposite polarities  

E-Print Network (OSTI)

We introduce a multi-species lattice gas model for motor protein driven collective cargo transport on cellular filaments. We use this model to describe and analyze the collective motion of interacting vesicle cargoes being carried by oppositely directed molecular motors, moving on a single biofilament. Building on a totally asymmetric exclusion process (TASEP) to characterize the motion of the interacting cargoes, we allow for mass exchange with the environment, input and output at filament boundaries and focus on the role of interconversion rates and how they affect the directionality of the net cargo transport. We quantify the effect of the various different competing processes in terms of non-equilibrium phase diagrams. The interplay of interconversion rates, which allow for flux reversal and evaporation/deposition processes introduce qualitatively new features in the phase diagrams. We observe regimes of three-phase coexistence, the possibility of phase re-entrance and a significant flexibility in how the different phase boundaries shift in response to changes in control parameters. The moving steady state solutions of this model allows for different possibilities for the spatial distribution of cargo vesicles, ranging from homogeneous distribution of vesicles to polarized distributions, characterized by inhomogeneities or {\\it shocks}. Current reversals due to internal regulation emerge naturally within the framework of this model. We believe this minimal model will clarify the understanding of many features of collective vesicle transport, apart from serving as the basis for building more exact quantitative models for vesicle transport relevant to various {\\it in-vivo} situations.

Sudipto Muhuri; Ignacio Pagonabarraga

2010-09-09T23:59:59.000Z

Note: This page contains sample records for the topic "reactive transport models" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


321

Transport modeling of ECH and neutral-beam-heated plasmas in the advanced toroidal facility  

SciTech Connect

Results of time-dependent transport modeling of the ATF plasmas are compared with a typical ungettered, neutral-beam-heated discharge. A summary of ATF machine parameters is given by Murakami. The model is adjusted to give agreement between measured diagnostics signals and the corresponding values inferred from the model plasma. With this agreement, the main features of the discharge are reproduced including the radiation-induced temperature collapse. 7 refs., 6 figs.

Howe, H.C.; Horton, L.D.; Crume, E.C.; Harris, J.H.; Isler, R.C.; Wilgen, J.B.; Wing, W.R.

1989-01-01T23:59:59.000Z

322

The Transportation Revenue Estimator and Needs Determination System (TRENDS) Model  

E-Print Network (OSTI)

.......................................................... 15 3.3 Indexing the Motor Fuels Tax, inflation rates, taxes, fees and other elements. The output is a set of tables and graphs showing a forecast................................................................................................. 12 TRENDS Model Revenue Enhancements Tab 3.1 State Gasoline and Diesel Fuel Variables

323

Transported PDF Modeling of Nonpremixed Turbulent CO/H-2/N-2 Jet Flames  

Science Conference Proceedings (OSTI)

Turbulent CO/H{sub 2}/N{sub 2} (syngas) flames are simulated using a transported composition probability density function (PDF) method. A consistent hybrid Lagrangian particle/Eulerian mesh algorithm is used to solve the modeled PDF transport equation. The model includes standard k? turbulence, gradient transport for scalars, and Euclidean minimum spanning tree (EMST) mixing. Sensitivities of model results to variations in the turbulence model, the treatment of radiation heat transfer, the choice of chemical mechanism, and the PDF mixing model are explored. A baseline model reproduces the measured mean and rms temperature, major species, and minor species profiles reasonably well, and captures the scaling that is observed in the experiments. Both our results and the literature suggest that further improvements can be realized with adjustments in the turbulence model, the radiation heat transfer model, and the chemical mechanism. Although radiation effects are relatively small in these flames, consideration of radiation is important for accurate NO prediction. Chemical mechanisms that have been developed specifically for fuels with high concentrations of CO and H{sub 2} perform better than a methane mechanism that was not designed for this purpose. It is important to account explicitly for turbulencechemistry interactions, although the details of the mixing model do not make a large difference in the results, within reasonable limits.

Zhao, xinyu; Haworth, D. C.; Huckaby, E. David

2012-01-01T23:59:59.000Z

324

Simulating Aerosols Using a Chemical Transport Model with Assimilation of Satellite Aerosol Retrievals: Methodology for INDOEX  

E-Print Network (OSTI)

A system for simulating aerosols has been developed using a chemical transport model together with an assimilation of satellite aerosol retrievals. The methodology and model components are described in this paper, and the modeled distribution of aerosols for the Indian Ocean Experiment (INDOEX) is presented by Rasch et al. [this issue]. The system generated aerosol forecasts to guide deployment of ships and aircraft during INDOEX. The system consists of the Model of Atmospheric Transport and Chemistry (MATCH) combined with an assimilation package developed for applications in atmospheric chemistry. MATCH predicts the evolution of sulfate, carbonaceous, and mineral dust aerosols, and it diagnoses the distribution of sea salt aerosols. The model includes a detailed treatment of the sources, chemical transformation, transport, and deposition of the aerosol species. The aerosol forecasts involve a two-stage process. During the assimilation phase the total column aerosol optical depth (AOD) is estimated from the model aerosol fields. The model state is then adjusted to improve the agreement between the simulated AOD and satellite retrievals of AOD. During the subsequent integration phase the aerosol fields are evolved using meteorological fields from an external model. Comparison of the modeled AOD against estimates of the AOD from INDOEX Sun photometer data show that the differences in daily means are #0.03 # 0.06. Although the initial application is limited to the Indian Ocean, the methodology could be extended to derive global aerosol analyses combining in situ and remotely sensed aerosol observations.

William D. Collins; Phillip J. Rasch; Brian E. Eaton; Boris V. Khattatov; Jean-francois Lamarque; C. Zender

2001-01-01T23:59:59.000Z

325

Analytical risk-based model of gaseous and liquid-phase radon transport in landfills with radium sources  

Science Conference Proceedings (OSTI)

An analytical model of gaseous and liquid-phase radon transport through soils is derived for environmental modeling of landfills containing uranium mill tailings or Ra-226 sources. Processes include radon diffusion in both the gas and liquid phases, ... Keywords: Landfill, Multiphase, Performance assessment, Probabilistic modeling, Radium, Radon, Transport

Clifford K. Ho

2008-09-01T23:59:59.000Z

326

Recent Improvements to an Advanced Atmospheric Transport Modeling System  

SciTech Connect

The Atmospheric Technologies Group (ATG) has developed an advanced atmospheric modeling capability using the Regional Atmospheric Modeling System (RAMS) and a stochastic Lagrangian particle dispersion model (LPDM) for operational use at the Savannah River Site (SRS). For local simulations concerning releases from the Central Savannah River Area (CSRA), RAMS is run in a nested grid configuration with horizontal grid spacing of 8 and 2 km for each grid, with 6-hr forecasts updated every 3 hours. An interface to allow for easy user access to LPDM had been generated, complete with post-processing results depicting surface concentration, deposition, and a variety of dose quantities. A prior weakness in this approach was that observations from the SRS tower network were only incorporated into the three-dimensional modeling effort during the initialization process. Thus, if the forecasted wind fields were in error, the resulting plume predictions would also be erroneous. To overcome this shortcoming, the procedure for generating RAMS wind fields and reading them into LPDM has been modified such that SRS wind measurements are blended with the predicted three-dimensional wind fields from RAMS using the Barnes technique. In particular, the horizontal components in RAMS are replaced with the observed values at a series of 8 towers that exist within the SRS boundary (covering {approx}300 km{sup 2}). Even though LPDM is currently configured to account only for radioactive releases, it was used in a recent chlorine gas release to generate plume concentrations based on unit releases from the site of a train accident in Graniteville, South Carolina. This information was useful to local responders as an indication of potential protective actions downwind of the release.

Buckley, R. L.; Hunter, C. H.

2005-10-24T23:59:59.000Z

327

Modeling engine oil vaporization and transport of the oil vapor in the piston ring pack on internal combustion engines.  

E-Print Network (OSTI)

??A model was developed to study engine oil vaporization and oil vapor transport in the piston ring pack of internal combustion engines. With the assumption (more)

Cho, Yeunwoo, 1973-

2004-01-01T23:59:59.000Z

328

Geochemistry, Fate, and Three-Dimensional Transport Modeling of Subsurface Cyanide Contamination at a Manufactured Gas Plant  

Science Conference Proceedings (OSTI)

This report documents the geochemistry, fate, and three-dimensional transport modeling of subsurface cyanide contamination at a manufactured gas plant.

2001-01-26T23:59:59.000Z

329

GREET 1.5 - transportation fuel-cycle model - Vol. 1 : methodology, development, use, and results.  

DOE Green Energy (OSTI)

This report documents the development and use of the most recent version (Version 1.5) of the Greenhouse Gases, Regulated Emissions, and Energy Use in Transportation (GREET) model. The model, developed in a spreadsheet format, estimates the full fuel-cycle emissions and energy associated with various transportation fuels and advanced vehicle technologies for light-duty vehicles. The model calculates fuel-cycle emissions of five criteria pollutants (volatile organic compounds, carbon monoxide, nitrogen oxides, particulate matter with diameters of 10 micrometers or less, and sulfur oxides) and three greenhouse gases (carbon dioxide, methane, and nitrous oxide). The model also calculates total energy consumption, fossil fuel consumption, and petroleum consumption when various transportation fuels are used. The GREET model includes the following cycles: petroleum to conventional gasoline, reformulated gasoline, conventional diesel, reformulated diesel, liquefied petroleum gas, and electricity via residual oil; natural gas to compressed natural gas, liquefied natural gas, liquefied petroleum gas, methanol, Fischer-Tropsch diesel, dimethyl ether, hydrogen, and electricity; coal to electricity; uranium to electricity; renewable energy (hydropower, solar energy, and wind) to electricity; corn, woody biomass, and herbaceous biomass to ethanol; soybeans to biodiesel; flared gas to methanol, dimethyl ether, and Fischer-Tropsch diesel; and landfill gases to methanol. This report also presents the results of the analysis of fuel-cycle energy use and emissions associated with alternative transportation fuels and advanced vehicle technologies to be applied to passenger cars and light-duty trucks.

Wang, M. Q.

1999-10-06T23:59:59.000Z

330

Transport of Molecular Motor Dimers in Burnt-Bridge Models  

E-Print Network (OSTI)

Dynamics of molecular motor dimers, consisting of rigidly bound particles that move along two parallel lattices and interact with underlying molecular tracks, is investigated theoretically by analyzing discrete-state stochastic continuous-time burnt-bridge models. In these models the motion of molecular motors is viewed as a random walk along the lattices with periodically distributed weak links (bridges). When the particle crosses the weak link it can be destroyed with a probability $p$, driving the molecular motor motion in one direction. Dynamic properties and effective generated forces of dimer molecular motors are calculated exactly as a function of a concentration of bridges $c$ and burning probability $p$ and compared with properties of the monomer motors. It is found that the ratio of the velocities of the dimer and the monomer can never exceed 2, while the dispersions of the dimer and the monomer are not very different. The relative effective generated force of the dimer (as compared to the monomer) also cannot be larger than 2 for most sets of parameters. However, a very large force can be produced by the dimer in the special case of $c=1/2$ for non-zero shift between the lattices. Our calculations do not show the significant increase in the force generated by collagenase motor proteins in real biological systems as predicted by previous computational studies. The observed behavior of dimer molecular motors is discussed by considering in detail the particle dynamics near burnt bridges.

Alexander Yu. Morozov; Anatoly B. Kolomeisky

2007-09-21T23:59:59.000Z

331

Conservative numerical simulation of multi-component transport in two-dimensional unsteady shallow water flow  

Science Conference Proceedings (OSTI)

An explicit finite volume model to simulate two-dimensional shallow water flow with multi-component transport is presented. The governing system of coupled conservation laws demands numerical techniques to avoid unrealistic values of the transported ... Keywords: ?-? model, 35L65, 65M06, 65M12, 76M12, 76M20, Coupled system, Multi-component transport, Reactive source terms, Shallow flow, Solute constraints, Turbulence, Variable domain, Well-balanced approach

J. Murillo; P. Garca-Navarro; J. Burguete

2009-08-01T23:59:59.000Z

332

The effects of gas-fluid-rock interactions on CO2 injection and storage: Insights from reactive transport modeling  

E-Print Network (OSTI)

fruitful discussions with ExxonMobil colleagues Will Maze,manuscript. Permission by ExxonMobil to release the paper isKarsten Pruess b a b ExxonMobil Upstream Research Company,

Xu, T.

2009-01-01T23:59:59.000Z

333

Mulitdimensional reactive transport modeling of CO2 minreal sequestration in basalts at the Helllisheidi geothermal field, Iceland  

E-Print Network (OSTI)

Mineral sequestration of carbon dioxide in basalt: a pre-G. , 2008. Permanent carbon dioxide storage into basalt: theIPCC Special Report on Carbon Dioxide Capture and Storage.

Aradottir, E.S.P.

2013-01-01T23:59:59.000Z

334

Comparing FRACHEM and TOUGHREACT for reactive transport modeling of brine-rock interactions in enhanced geothermal systems (EGS)  

E-Print Network (OSTI)

1999. Rabemanana, V. , Durst, P. , Bchler, D. , Vuataz,Planets, 101(10), 22157-22187. Durst, P. (2002). Geochemicalreservoir. Different studies (Durst, 2002; Bchler, 2003,

Andre, L.; Spycher, N.; Xu, T.; Pruess, K.; Vuataz, F.-D.

2008-01-01T23:59:59.000Z

335

Mulitdimensional reactive transport modeling of CO2 minreal sequestration in basalts at the Helllisheidi geothermal field, Iceland  

E-Print Network (OSTI)

P. , 2004. ICEBOX. Geothermal Reservoir Engineering SoftwareUnited Nations Uni- versity Geothermal Training Programme,H. , 1982. The chemistry of geothermal waters in Iceland. I.

Aradottir, E.S.P.

2013-01-01T23:59:59.000Z

336

A Lagrangian Model of Long-Range Transport of Sulphur with the Diurnal Variations of Some Model Parameters  

Science Conference Proceedings (OSTI)

A Lagrangian receptor-oriented one-layer model has been developed in order to simulate a synoptic-scale transport of airborne sulphur on a daily basis. Mass balance equations for sulphur dioxide and particulate sulphate were integrated along 3-...

Zvjewana Klai?

1996-04-01T23:59:59.000Z

337

Relations between Northward Ocean and Atmosphere Energy Transports in a Coupled Climate Model  

Science Conference Proceedings (OSTI)

The Third Hadley Centre Coupled OceanAtmosphere General Circulation Model (HadCM3) is used to analyze the relation between northward energy transports in the ocean and atmosphere at centennial time scales. In a transient water-hosing experiment, ...

Michael Vellinga; Peili Wu

2008-02-01T23:59:59.000Z

338

Accessibility analysis and modelling in public transport networks: a raster based approach  

Science Conference Proceedings (OSTI)

Accessibility is an important factor in the development of land-use patterns and urban settlements, and these two components are considered linked close together. With the increasing attention payed to reduction of CO2 emissions, focus has been turned ... Keywords: GIS, accessibility, public transportation, raster-based modelling

Morten Fuglsang; Henning Sten Hansen; Bernd Mnier

2011-06-01T23:59:59.000Z

339

Modelling uncertainty in the sustainability of Intelligent Transport Systems for highways using probabilistic data fusion  

Science Conference Proceedings (OSTI)

The implementation of ITS to increase the efficiency of saturated highways has become increasingly prevalent. It is a high level objective for many international governments and operators that highways should be managed in a way that is both sustainable ... Keywords: Intelligent Transport Systems, Low carbon-energy policy, Uncertainty modelling

Ben Kolosz, Susan Grant-Muller, Karim Djemame

2013-11-01T23:59:59.000Z

340

A screening model for simulating DNAPL flow and transport in porous media: theoretical development  

Science Conference Proceedings (OSTI)

In the last two decades there has been an increased awareness of the contamination of groundwater due to the presence of denser-than-water nonaqueous phase liquids (DNAPLs). Numerous theoretical, experimental and numerical investigations have been conducted ... Keywords: Contaminant transport, Multiphase flow, Screening model

Clinton S. Willson; James W. Weaver; Randall J. Charbeneau

2006-01-01T23:59:59.000Z

Note: This page contains sample records for the topic "reactive transport models" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


341

Ocean Heat Transport, Sea Ice, and Multiple Climate States: Insights from Energy Balance Models  

Science Conference Proceedings (OSTI)

Several extensions of energy balance models (EBMs) are explored in which (i) sea ice acts to insulate the atmosphere from the ocean and (ii) ocean heat transport is allowed to have some meridional structure controlled by the wind, with minima at ...

Brian E. J. Rose; John Marshall

2009-09-01T23:59:59.000Z

342

Preface: Nonclassical Transport  

E-Print Network (OSTI)

models of solute transport in highly heterogeneous geologicSemenov. 2008b. Nonclassical transport processes in geologicand L. Matveev. 2008. Transport regimes and concentration

Bolshov, L.

2010-01-01T23:59:59.000Z

343

Some thermal transport properties of the FPU model with quadratic pinning  

E-Print Network (OSTI)

Thermal transport properties of the FPU $\\beta$ model with a quadratic pinning term are investigated for various couplings and temperatures. In particular, the size dependence of the thermal conductivity, $\\kappa\\propto L^\\alpha$, is studied. $\\alpha$ agrees with that of the FPU $\\beta$ model (with no pinning) at high temperatures but decreases at low temperatures. This crossover behavior occurs at a temperature depending on the strength of the quadratic pinning.

Kenichiro Aoki

2008-01-02T23:59:59.000Z

344

Verifying the Accuracy of Land Use Models Used in Transportation and Air Quality: A Case Study in the Sacramento, California Region  

E-Print Network (OSTI)

simulations for a future transportation plan that uses fixedfuture regional land use projections and transportationFutures for Tansportation and Land UseIntegrated Models Contrasted with Trend Delphi Methods: The Portland Metro Results, Transportation

Rodier, Caroline J.

2005-01-01T23:59:59.000Z

345

Uncertainty Analysis Framework - Hanford Site-Wide Groundwater Flow and Transport Model  

Science Conference Proceedings (OSTI)

Pacific Northwest National Laboratory (PNNL) embarked on a new initiative to strengthen the technical defensibility of the predictions being made with a site-wide groundwater flow and transport model at the U.S. Department of Energy Hanford Site in southeastern Washington State. In FY 2000, the focus of the initiative was on the characterization of major uncertainties in the current conceptual model that would affect model predictions. The long-term goals of the initiative are the development and implementation of an uncertainty estimation methodology in future assessments and analyses using the site-wide model. This report focuses on the development and implementation of an uncertainty analysis framework.

Cole, Charles R.; Bergeron, Marcel P.; Murray, Christopher J.; Thorne, Paul D.; Wurstner, Signe K.; Rogers, Phillip M.

2001-11-09T23:59:59.000Z

346

GREET 1.0 -- Transportation fuel cycles model: Methodology and use  

DOE Green Energy (OSTI)

This report documents the development and use of the Greenhouse Gases, Regulated Emissions, and Energy Use in Transportation (GREET) model. The model, developed in a spreadsheet format, estimates the full fuel-cycle emissions and energy use associated with various transportation fuels for light-duty vehicles. The model calculates fuel-cycle emissions of five criteria pollutants (volatile organic compounds, Co, NOx, SOx, and particulate matter measuring 10 microns or less) and three greenhouse gases (carbon dioxide, methane, and nitrous oxide). The model also calculates the total fuel-cycle energy consumption, fossil fuel consumption, and petroleum consumption using various transportation fuels. The GREET model includes 17 fuel cycles: petroleum to conventional gasoline, reformulated gasoline, clean diesel, liquefied petroleum gas, and electricity via residual oil; natural gas to compressed natural gas, liquefied petroleum gas, methanol, hydrogen, and electricity; coal to electricity; uranium to electricity; renewable energy (hydropower, solar energy, and wind) to electricity; corn, woody biomass, and herbaceous biomass to ethanol; and landfill gases to methanol. This report presents fuel-cycle energy use and emissions for a 2000 model-year car powered by each of the fuels that are produced from the primary energy sources considered in the study.

Wang, M.Q.

1996-06-01T23:59:59.000Z

347

Cloud-radiative effects on implied oceanic energy transports as simulated by atmospheric general circulation models  

DOE Green Energy (OSTI)

This paper reports on energy fluxes across the surface of the ocean as simulated by fifteen atmospheric general circulation models in which ocean surface temperatures and sea-ice boundaries are prescribed. The oceanic meridional energy transport that would be required to balance these surface fluxes is computed, and is shown to be critically sensitive to the radiative effects of clouds, to the extent that even the sign of the Southern Hemisphere ocean energy transport can be affected by the errors in simulated cloud-radiation interactions.

Gleckler, P.J. [Lawrence Livermore National Lab., CA (United States); Randall, D.A. [Colorado State Univ., Fort Collins, CO (United States); Boer, G. [Canadian Climate Centre, Victoria (Canada)

1994-03-01T23:59:59.000Z

348

Leaking method approach to surface transport in the Mediterranean Sea from a numerical ocean model  

E-Print Network (OSTI)

We use Lagrangian diagnostics (the leaking and the exchange methods) to characterize surface transport out of and between selected regions in the Western Mediterranean. Velocity fields are obtained from a numerical model. Residence times of water of Atlantic origin in the Algerian basin, with a strong seasonal dependence, are calculated. Exchange rates between these waters and the ones occupying the northern basin are also evaluated. At surface, northward transport is dominant, and involves filamental features and eddy structures that can be identified with the Algerian eddies. The impact on these results of the presence of small scale turbulent motions is evaluated by adding Lagrangian diffusion.

Judit Schneider; Vicente Fernandez; Emilio Hernandez-Garcia

2004-10-01T23:59:59.000Z

349

A critical view on transport and entanglement in models of photosynthesis  

E-Print Network (OSTI)

Quantum effects in biological light-harvesting molecules, such as quantum coherence of excitonic states and entanglement have recently gained much attention. We observe a certain discrepancy between the original experimental work and several theoretical treatments of coherent excitation transport in light-harvesting molecules. Contrary to what is generally stated, we argue that entanglement in such molecules is generally not equivalent to the presence of coherence but mostly introduced by initial assumptions underlying the models, and that entanglement, as opposite to coherence, seems to play no role in the transport efficiency.

Tiersch, Markus; Briegel, Hans J

2011-01-01T23:59:59.000Z

350

Analysis of Passive Tracer Transport as Modeled by an Atmospheric General Circulation Model  

Science Conference Proceedings (OSTI)

Tracers without feedback on the atmosphere are used to probe tropospheric transport. Such passive tracers are considered for two important anthropogenic sources, Europe and eastern North America. The linearity of passive tracer continuity allows ...

Mark Holzer

1999-06-01T23:59:59.000Z

351

Modeling the global freight transportation system: a multi-level modeling perspective  

Science Conference Proceedings (OSTI)

The interconnectedness of different actors in the global freight transportation industry has rendered such a system as a large complex system where different sub-systems are interrelated. On such a system, policy-related- exploratory analyses which have ...

Ronald Apriliyanto Halim; Lorant A. Tavasszy; Mamadou D. Seck

2012-12-01T23:59:59.000Z

352

Efficient Numerical Methods for an Anisotropic, Nonisothermal, Two-Phase Transport Model of Proton Exchange Membrane Fuel Cell  

Science Conference Proceedings (OSTI)

We carry out model and numerical studies for a three-dimensional, anisotropic, nonisothermal, two-phase steady state transport model of proton exchange membrane fuel cell (PEMFC) in this paper. Besides fully addressing the conservation equations of mass, ... Keywords: Anisotropy, Combined finite element-upwind finite volume, Kirchhoff transformation, Newton's linearization, Nonisothermality, Proton exchange membrane fuel cell (PEMFC), Two-phase transport

Pengtao Sun

2012-04-01T23:59:59.000Z

353

Modeling engine oil vaporization and transport of the oil vapor in the piston ring pack on internal combustion engines  

E-Print Network (OSTI)

A model was developed to study engine oil vaporization and oil vapor transport in the piston ring pack of internal combustion engines. With the assumption that the multi-grade oil can be modeled as a compound of several ...

Cho, Yeunwoo, 1973-

2004-01-01T23:59:59.000Z

354

Inert Trace Constituent Transport in Sigma and Hybrid IsentropicSigma Models. Part I: Nine Advection Algorithms  

Science Conference Proceedings (OSTI)

The University of Wisconsin hybrid isentropicsigma (??) coordinate channel model and the nominally identical sigma (?) model are used to test the relative capabilities of nine trace constituent transport algorithms. The nine are standard ...

Fred M. Reames; Tom H. Zapotocny

1999-02-01T23:59:59.000Z

355

TOUGHREACT User's Guide: A Simulation Program for Non-isothermal Multiphase Reactive Geochemical Transport in Variably Saturated Geologic Media, V1.2.1  

E-Print Network (OSTI)

mineralogic model of Yucca Mountain, Nevada, Rev 2.0 . , Losfrom tuffs at Yucca Mountain, Nevada, USA. Geochim.in zeolitized tuffs at Yucca Mountain, Nevada, USA. Geochim.

Xu, Tianfu

2008-01-01T23:59:59.000Z

356

TOUGHREACT User's Guide: A Simulation Program for Non-isothermal Multiphase Reactive Geochemical Transport in Variably Saturated Geologic Media, V1.2.1  

E-Print Network (OSTI)

for modeling fluid and heat flow in fractured porous media:1985) for fluid and heat flow in fractured porous media. The

Xu, Tianfu

2008-01-01T23:59:59.000Z

357

Carlsbad Area Office unveils full-scale model of new WIPP waste transportation cask  

NLE Websites -- All DOE Office Websites (Extended Search)

Carlsbad Area Office Unveils Full-Scale Model Carlsbad Area Office Unveils Full-Scale Model Of New WIPP Waste Transportation Cask CARLSBAD, N.M., February 23, 2000 - The U.S. Department of Energy's (DOE) Carlsbad Area Office today unveiled a full-scale model of its newest waste transportation cask, the RH-72B, during a ceremony at the local DOE offices. "This is another milestone for the Department of Energy," said Dr. Inés Triay, Manager of the Carlsbad Area Office, describing the importance of the new container for those attending the ceremony. "After we receive approval from the U.S. Nuclear Regulatory Commission (NRC), we plan to add the RH-72B to our fleet, which will help the Department meet its continuing mission to remove transuranic waste from the accessible environment and

358

Incorporating Radiation Effects into Edge Plasma Transport Models with Extended Atomic Data Tables  

DOE Green Energy (OSTI)

Plasmas at the tokamak edge can be very optically thick to hydrogen resonance lines. The resulting strong line radiation can significantly affect the ionization and energy balance in these plasmas. One method of account for effects is to self-consistently couple a partially ionized plasma transport model with a nonlocal thermodynamic equilibrium (NLTE) model incorporating line radiation transfer. This approach has been implemented in one dimension, but would be computationally challenging and expensive to implement in multiple dimensions. Approximate treatments of radiation transfer can decrease the computational time, but would still require coupling to a multidimensional plasma transport model to address realistic geometries, e.g. the tokamak divertor. Here, we consider the development of atomic hydrogen data tables that include radiation interactions and can be easily applied to multidimensional geometries.

Scott, H A; Adams, M L

2004-06-14T23:59:59.000Z

359

Pore-Scale Modeling of Two-Phase Transport in Polymer Electrolyte Fuel Cells - Progress and Perspective  

Science Conference Proceedings (OSTI)

Recent years have witnessed an explosion of research and development efforts in the area of polymer electrolyte fuel cells (PEFC), perceived as the next generation clean energy source for automotive, portable and stationary applications. Despite significant progress, a pivotal performance/durability limitation in PEFCs centers on two-phase transport and mass transport loss originating from suboptimal liquid water transport and flooding phenomena. Liquid water blocks the porous pathways in the gas diffusion layer (GDL) and the catalyst layer (CL), thus hindering oxygen transport from the flow field to the electrochemically actives sites in the catalyst layer. Different approaches have been examined to model the underlying transport mechanisms in the PEFC with different levels of complexities. Due to the macroscopic nature, these two-phase models fail to resolve the underlying structural influence on the transport and performance. Mesoscopic modeling at the pore-scale offers great promise in elucidating the underlying structure-transport-performance interlinks in the PEFC porous components. In this article, a systematic review of the recent progress and prospects of pore-scale modeling in the context of two-phase transport in the PEFC is presented. Specifically, the efficacy of lattice Boltzmann (LB), pore morphology (PM) and pore network (PN) models coupled with realistic delineation of microstructures in fostering enhanced insight into the underlying liquid water transport in the PEFC GDL and CL is highlighted.

Mukherjee, Partha P [ORNL

2010-01-01T23:59:59.000Z

360

A comparative study on the CANDU-6 reactivity device model based on Wolsong-2 physics measurement data  

Science Conference Proceedings (OSTI)

A benchmark calculation of a 713 MWe Canada deuterium uranium (CANDU) reactor was performed based on the physics measurement data of Wolsong-2 nuclear power plant by using WIMS-AECL, DRAGON, and RFSP codes. The benchmark calculation included sensitivity analyses on the number of energy groups, cross-section library, and the weighting spectrum of the homogenized lattice parameters. The effective multiplication factor, critical boron concentration, reactivity device worth and the flux distribution were estimated and compared with those obtained by the measurement and standard CANDU reactor physics design tools. In general, the prediction errors by WIMS-AECL, DRAGON and RFSP codes were within the acceptance limit for all the sensitivity calculations. The sensitivity calculations also showed that the calculation accuracy was improved when two energy groups were used especially for the prediction of the reactivity worth of strong absorbers such as mechanical control absorbers and shutoff rods. However, the prediction error increased when calculating the reactivity worth of the adjuster banks with two energy groups. Therefore a further study is recommended to obtain consistent results for the benchmark calculation. (authors)

Park, C. J.; Choi, H. [Korea Atomic Energy Research Inst., Deokjin-dong 150, Yuseong-gu, Daejeon (Korea, Republic of)

2006-07-01T23:59:59.000Z

Note: This page contains sample records for the topic "reactive transport models" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


361

Directed transport in equilibrium : analysis of the dimer model with inertial terms  

E-Print Network (OSTI)

We have previously shown an analysis of our dimer model in the over-damped regime to show directed transport in equilibrium. Here we analyze the full model with inertial terms present to establish the same result. First we derive the Fokker-Planck equation for the system following a Galilean transformation to show that a uniformly translating equilibrium distribution is possible. Then, we find out the velocity selection for the centre of mass motion using that distribution on our model. We suggest generalization of our calculations for soft collision potentials and indicate to interesting situation with possibility of oscillatory non-equilibrium state within equilibrium.

A. Bhattacharyay

2011-08-15T23:59:59.000Z

362

Conceptual model for regional radionuclide transport from a basalt repository site. Final draft, technical memorandum  

SciTech Connect

This technical memorandum was prepared to: (1) describe a typical basalt radionuclide repository site, (2) describe geologic and hydrologic processes associated with regional radionuclide transport in basalts, (3) define the parameters required to model regional radionuclide transport from a basalt repository site, and (4) develop a ''conceptual model'' of radionuclide transport from a basalt repository site. In a general hydrological sense, basalts may be described as layered sequences of aquifers and aquitards. The Columbia River Basalt, centered near the semi-arid Pasco Basin, is considered by many to be typical basalt repository host rock. Detailed description of the flow system including flow velocities with high-low hydraulic conductivity sequences are not possible with existing data. However, according to theory, waste-transport routes are ultimately towards the Columbia River and the lengths of flow paths from the repository to the biosphere may be relatively short. There are many physical, chemical, thermal, and nuclear processes with associated parameters that together determine the possible pattern of radionuclide migration in basalts and surrounding formations. Brief process descriptions and associated parameter lists are provided. Emphasis has been placed on the use of the distribution coefficient in simulating ion exchange. The use of the distribution coefficient approach is limited because it takes into account only relatively fast mass transfer processes. In general, knowledge of hydrogeochemical processes is primitive.

Walton, W.C.; Voorhees, M.L.; Prickett, T.A.

1980-05-23T23:59:59.000Z

363

Modeling transport and deposition of level 1 substances to the great lakes  

E-Print Network (OSTI)

of Persistence and Long-Range Transport Potential amongassessment of potential for transport and deposition to theE. "Assessing Long-Range Transport Potential of Persistent

MacLeod, Matthew; Riley, William J.; McKone, Thomas E.

2005-01-01T23:59:59.000Z

364

Transportation Models In the Policy-Making Process: Uses, Misuses, And Lessons For The Future  

E-Print Network (OSTI)

of alternative futures and how transportation decisions36 Panel 5: Future Innovations in TransportationForum Panel 5 Future Innovations in Transportation Analysis

Brinkman, Anthony; Goldman, Todd

1998-01-01T23:59:59.000Z

365

Transport coefficients from the Nambu-Jona-Lasinio model for $SU(3)_f$  

E-Print Network (OSTI)

We calculate the shear $\\eta(T)$ and bulk viscosities $\\zeta(T)$ as well as the electric conductivity $\\sigma_e(T)$ and heat conductivity $\\kappa(T)$ within the Nambu-Jona-Lasinio model for 3 flavors as a function of temperature as well as the entropy density $s(T)$, pressure $P(T)$ and speed of sound squared $c_s^2(T)$. We compare the results with other models such as the Polyakov-Nambu-Jona-Lasinio (PNJL) model and the dynamical quasiparticle model (DQPM) and confront these results with lattice QCD data whenever available. We find the NJL model to have a limited predictive power for the thermodynamic variables and various transport coefficients above the critical temperature whereas the PNJL model and DQPM show acceptable results for the quantities of interest.

Rudy Marty; Elena Bratkovskaya; Wolfgang Cassing; Jrg Aichelin; Hamza Berrehrah

2013-11-13T23:59:59.000Z

366

Transport coefficients from the Nambu-Jona-Lasinio model for $SU(3)_f$  

E-Print Network (OSTI)

We calculate the shear $\\eta(T)$ and bulk viscosities $\\zeta(T)$ as well as the electric conductivity $\\sigma_e(T)$ and heat conductivity $\\kappa(T)$ within the Nambu-Jona-Lasinio model for 3 flavors as a function of temperature as well as the entropy density $s(T)$, pressure $P(T)$ and speed of sound $c_s^2(T)$. We compare the results with other models such as the Polyakov-Nambu-Jona-Lasinio (PNJL) model and the dynamical quasiparticle model (DQPM) and confront these results with lattice QCD data whenever available. We find the NJL model to have a limited predictive power for the thermodynamic variables and various transport coefficients above the critical temperature whereas the PNJL model and DQPM show acceptable results for the quantities of interest.

Rudy Marty; Elena Bratkovskaya; Wolfgang Cassing; Jrg Aichelin; Hamza Berrehrah

2013-05-30T23:59:59.000Z

367

Delocalized and Resonant Quantum Transport in Nonlinear Generalizations of the Kicked Rotor Model  

E-Print Network (OSTI)

We analyze the effects of a nonlinear cubic perturbation on the delta-Kicked Rotor. We consider two different models, in which the nonlinear term acts either in the position or in the momentum representation. We numerically investigate the modifications induced by the nonlinearity in the quantum transport in both localized and resonant regimes and a comparison between the results for the two models is presented. Analyzing the momentum distributions and the increase of the mean square momentum, we find that the quantum resonances asymptotically are very stable with respect to the nonlinear perturbation of the rotor's phase evolution. For an intermittent time regime, the nonlinearity even enhances the resonant quantum transport, leading to superballistic motion.

Laura Rebuzzini; Sandro Wimberger; Roberto Artuso

2004-10-12T23:59:59.000Z

368

Effect of small-scale fractures on flow and transport processes at Yucca Mountain, Nevada  

E-Print Network (OSTI)

a significant impact on radionuclide transport in the UZresults for tracer/radionuclide transport are presented witha reactive (neptunium) radionuclide. Transport simulation is

Wu, Yu-Shu; Liu, H.H.; Bodvarsson, G.S.

2002-01-01T23:59:59.000Z

369

A computer model of gas generation and transport within TRU waste drums  

DOE Green Energy (OSTI)

A computer model has been developed to predict radiolytic gas generation and transport within Transuranic (TRU) waste drums and surrounding enclosures. Gas generation from the radiolytic decomposition of organic material contaminated with plutonium is modeled and the concentrations of gas throughout the waste drum and enclosures are determined using a diffusional transport model. The model accurately reproduces experimentally measured gas concentrations. With polyethylene waste in unvented drums, the model predicts that the concentration of hydrogen gas can exceed 4 mole percent (lower flammable limit) with only about 5 curies of plutonium. If the drum liner is punctured and an unrestricted 0.75-in. carbon composite filter vent is installed in the drum lid, the plutonium loading can be increased to 240 Ci without generating flammable gas mixtures. Larger diameter filters can be used to increase the curie loading. The model has been used to show that shipments of 1000 Ci of plutonium-238 contaminated waste from Savannah River to the WIPP site are feasible using the TRUPACT shipping container. 10 refs., 17 figs., 6 tabs.

Smith, F.G. III

1988-06-01T23:59:59.000Z

370

Using a scalable modeling and simulation framework to evaluate the benefits of intelligent transportation systems.  

SciTech Connect

A scalable, distributed modeling and simulation framework has been developed at Argonne National Laboratory to study Intelligent Transportation Systems. The framework can run on a single-processor workstation, or run distributed on a multiprocessor computer or network of workstations. The framework is modular and supports plug-in models, hardware, and live data sources. The initial set of models currently includes road network and traffic flow, probe and smart vehicles, traffic management centers, communications between vehicles and centers, in-vehicle navigation systems, roadway traffic advisories. The modeling and simulation capability has been used to examine proposed ITS concepts. Results are presented from modeling scenarios from the Advanced Driver and Vehicle Advisory Navigation Concept (ADVANCE) experimental program to demonstrate how the framework can be used to evaluate the benefits of ITS and to plan future ITS operational tests and deployment initiatives.

Ewing, T.; Tentner, A.

2000-03-21T23:59:59.000Z

371

Predictability of Total Ozone Using a Global Three-Dimensional Chemical Transport Model Coupled with the MRI/JMA98 GCM  

Science Conference Proceedings (OSTI)

A global three-dimensional chemical transport model is being developed for forecasting total ozone. The model includes detailed stratospheric chemistry and transport and couples with a dynamical module of the Meteorological Research Institute/...

T. T. Sekiyama; K. Shibata

2005-08-01T23:59:59.000Z

372

TransCom model simulations of CH? and related species: linking transport, surface flux and chemical loss with CH? variability in the troposphere and lower stratosphere  

E-Print Network (OSTI)

A chemistry-transport model (CTM) intercomparison experiment (TransCom-CH?) has been designed to investigate the roles of surface emissions, transport and chemical loss in simulating the global methane distribution. Model ...

Patra, P. K.

373

A critical view on transport and entanglement in models of photosynthesis  

E-Print Network (OSTI)

We revisit critically the recent claims, inspired by quantum optics and quantum information, that there is entanglement in the biological pigment protein complexes, and that it is responsible for the high transport efficiency. While unexpectedly long coherence times were experimentally demonstrated, the existence of entanglement is, at the moment, a purely theoretical conjecture; it is this conjecture that we analyze. As demonstrated by a toy model, a similar transport phenomenology can be obtained without generating entanglement. Furthermore, we also argue that even if entanglement does exist, it is purely incidental and seems to plays no essential role for the transport efficiency. We emphasize that our paper is not a proof that entanglement does not exist in light-harvesting complexes - this would require a knowledge of the system and its parameters well beyond the state of the art. Rather, we present a counter-example to the recent claims of entanglement, showing that the arguments, as they stand at the moment, are not sufficiently justified and hence cannot be taken as proof for the existence of entanglement, let alone of its essential role, in the excitation transport.

Markus Tiersch; Sandu Popescu; Hans J. Briegel

2011-04-19T23:59:59.000Z

374

Multimodal Transport Modeling for Nairobi, Kenya: Insights and Recommendations with an Evidence-Based Model  

E-Print Network (OSTI)

An approach for Nairobi, Kenya. Working Paper UCB-ITS-VWP-Modeling for Nairobi, Kenya: Insights and RecommendationsModeling for Nairobi, Kenya: Insights and Recommendations

Gonzales, Eric J.; Chavis, Celeste; Li, Yuwei; Daganzo, Carlos F.

2009-01-01T23:59:59.000Z

375

Satellite data assimilation and estimation of a 3D coastal sediment transport model using error-subspace emulators  

Science Conference Proceedings (OSTI)

This paper describes sequential assimilation of data into a three-dimensional coastal ocean model using fast and cheap statistical surrogates of the model (emulators). The model simulates resuspension and deposition of fine sediments in a macro-tidal ... Keywords: Coastal, Data assimilation, Emulator, Model, Remote sensing, Sediment transport

N. Margvelashvili; J. Andrewartha; M. Herzfeld; B. J. Robson; V. E. Brando

2013-02-01T23:59:59.000Z

376

Exact Solutions of Burnt-Bridge Models for Molecular Motor Transport  

E-Print Network (OSTI)

Transport of molecular motors, stimulated by interactions with specific links between consecutive binding sites (called ``bridges''), is investigated theoretically by analyzing discrete-state stochastic ``burnt-bridge'' models. When an unbiased diffusing particle crosses the bridge, the link can be destroyed (``burned'') with a probability $p$, creating a biased directed motion for the particle. It is shown that for probability of burning $p=1$ the system can be mapped into one-dimensional single-particle hopping model along the periodic infinite lattice that allows one to calculate exactly all dynamic properties. For general case of $pmotor proteins.

Alexander Yu. Morozov; Ekaterina Pronina; Anatoly B. Kolomeisky; Maxim N. Artyomov

2006-10-24T23:59:59.000Z

377

Triangular flow in heavy ion collisions in a multiphase transport model  

E-Print Network (OSTI)

We obtain a new set of parameters in a multiphase transport (AMPT) model that are able to describe both the charged particle multiplicity density and the elliptic flow measured in Au + Au collisions at center-of-mass energy root(S)NN = 200 GeV at the Relativistic Heavy Ion Collider, although they still give somewhat softer transverse momentum spectra. We then use the model to predict the triangular flow due to fluctuations in the initial collision geometry and study its effect relative to those from other harmonic components of anisotropic flows on the dihadron azimuthal correlations in both central and midcentral collisions.

Xu, Jun; Ko, Che Ming.

2011-01-01T23:59:59.000Z

378

Multiphase fluid flow and subsequent geochemical transport in variably saturated fractured rocks: 1. Approaches  

E-Print Network (OSTI)

multiphase flow, solute transport and reactive chemistry in porousmultiphase flow, solute transport and reactive chemistry in porousmultiphase fluid flow, mass transport and chemical reactions, (2) we consider not only porous

Xu, Tianfu; Pruess, Karsten

2000-01-01T23:59:59.000Z

379

First-principles quantum transport modeling of thermoelectricity in single-molecule nanojunctions with graphene nanoribbon electrodes  

Science Conference Proceedings (OSTI)

We overview the nonequilibrium Green function combined with density functional theory (NEGF-DFT) approach to modeling of independent electronic and phononic quantum transport in nanoscale thermoelectrics with examples focused on a new class of devices ... Keywords: First-principles quantum transport, Graphene nanoribbons, Molecular electronics, Thermoelectrics

Branislav K. Nikoli?; Kamal K. Saha; Troels Markussen; Kristian S. Thygesen

2012-03-01T23:59:59.000Z

380

Importance of considering intraborehole flow in solute transport modeling under highly dynamic flow conditions  

SciTech Connect

Correct interpretation of tracer test data is critical for understanding transport processes in the subsurface. This task can be greatly complicated by the presence of intraborehole flows in a highly dynamic flow environment. At a new tracer test site (Hanford IFRC) a dynamic flow field created by changes in the stage of the adjacent Columbia River, coupled with a heterogeneous hydraulic conductivity distribution, leads to considerable variations in vertical hydraulic gradients. These variations, in turn, create intraborehole flows in fully-screened (6.5 m) observation wells with frequently alternating upward and downward movement. This phenomenon, in conjunction with a highly permeable aquifer formation and small horizontal hydraulic gradients, makes modeling analysis and model calibration a formidable challenge. Groundwater head data alone were insufficient to define the flow model boundary conditions, and the movement of the tracer was highly sensitive to the dynamics of the flow field. This study shows that model calibration can be significantly improved by explicitly considering (a) dynamic flow model boundary conditions and (b) intraborehole flow. The findings from this study underscore the difficulties in interpreting tracer tests and understanding solute transport under highly dynamic flow conditions.

Ma, Rui; Zheng, Chunmiao; Tonkin, Matthew J.; Zachara, John M.

2011-04-01T23:59:59.000Z

Note: This page contains sample records for the topic "reactive transport models" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


381

Development and applications of GREET 2.7 -- The Transportation Vehicle-CycleModel.  

DOE Green Energy (OSTI)

Argonne National Laboratory has developed a vehicle-cycle module for the Greenhouse gases, Regulated Emissions, and Energy use in Transportation (GREET) model. The fuel-cycle GREET model has been cited extensively and contains data on fuel cycles and vehicle operations. The vehicle-cycle model evaluates the energy and emission effects associated with vehicle material recovery and production, vehicle component fabrication, vehicle assembly, and vehicle disposal/recycling. With the addition of the vehicle-cycle module, the GREET model now provides a comprehensive, lifecycle-based approach to compare the energy use and emissions of conventional and advanced vehicle technologies (e.g., hybrid electric vehicles and fuel cell vehicles). This report details the development and application of the GREET 2.7 model. The current model includes six vehicles--a conventional material and a lightweight material version of a mid-size passenger car with the following powertrain systems: internal combustion engine, internal combustion engine with hybrid configuration, and fuel cell with hybrid configuration. The model calculates the energy use and emissions that are required for vehicle component production; battery production; fluid production and use; and vehicle assembly, disposal, and recycling. This report also presents vehicle-cycle modeling results. In order to put these results in a broad perspective, the fuel-cycle model (GREET 1.7) was used in conjunction with the vehicle-cycle model (GREET 2.7) to estimate total energy-cycle results.

Burnham, A.; Wang, M. Q.; Wu, Y.

2006-12-20T23:59:59.000Z

382

Estimating Bacteria Emissions from Inversion of Atmospheric Transport: Sensitivity to Modelled Particle Characteristics  

SciTech Connect

Model-simulated transport of atmospheric trace components can be combined with observed concentrations to obtain estimates of ground-based sources using various inversion techniques. These approaches have been applied in the past primarily to obtain source estimates for long-lived trace gases such as CO2. We consider the application of similar techniques to source estimation for atmospheric aerosols, by using as a case study the estimation of bacteria emissions from different ecosystem regions in the global atmospheric chemistry and climate model ECHAM5/MESSy-Atmospheric Chemistry (EMAC). Simulated particle concentrations in the tropopause region and at high latitudes, as well as transport of particles to tundra and land ice regions are shown to be highly sensitive to scavenging in mixed-phase clouds, which is poorly characterized in most global climate models. This may be a critical uncertainty in correctly simulating the transport of aerosol particles to the Arctic. Source estimation via Monte Carlo Markov Chain is applied to a suite of sensitivity simulations and the global mean emissions are estimated. We present an analysis of the partitioning of uncertainties in the global mean emissions that are attributable to particle size, CCN activity, the ice nucleation scavenging ratios for mixed-phase and cold clouds, and measurement error. Uncertainty due to CCN activity or to a 1 um error in particle size is typically between 10% and 40% of the uncertainty due to data uncertainty, as measured by the 5%-ile to 95%-ile range of the Monte Carlo ensemble. Uncertainty attributable to the ice nucleation scavenging ratio in mized-phase clouds is as high as 10% to 20% of the data uncertainty. Taken together, the four model 20 parameters examined contribute about half as much to the uncertainty in the estimated emissions as do the measurements. This was a surprisingly large contribution from model uncertainty in light of the substantial data uncertainty, which ranges from 81% to 870% for each of ten ecosystems for this case study. The effects of these and other model parameters in contributing to the uncertainties in the transport of atmospheric aerosol particles should be treated explicitly and systematically in both forward and inverse modelling studies.

Burrows, Susannah M.; Rayner, Perter; Butler, T.; Lawrence, M.

2013-06-04T23:59:59.000Z

383

Environmental fate and transport of chemical signatures from buried landmines -- Screening model formulation and initial simulations  

Science Conference Proceedings (OSTI)

The fate and transport of chemical signature molecules that emanate from buried landmines is strongly influenced by physical chemical properties and by environmental conditions of the specific chemical compounds. Published data have been evaluated as the input parameters that are used in the simulation of the fate and transport processes. A one-dimensional model developed for screening agricultural pesticides was modified and used to simulate the appearance of a surface flux above a buried landmine, estimate the subsurface total concentration, and show the phase specific concentrations at the ground surface. The physical chemical properties of TNT cause a majority of the mass released to the soil system to be bound to the solid phase soil particles. The majority of the transport occurs in the liquid phase with diffusion and evaporation driven advection of soil water as the primary mechanisms for the flux to the ground surface. The simulations provided herein should only be used for initial conceptual designs of chemical pre-concentration subsystems or complete detection systems. The physical processes modeled required necessary simplifying assumptions to allow for analytical solutions. Emerging numerical simulation tools will soon be available that should provide more realistic estimates that can be used to predict the success of landmine chemical detection surveys based on knowledge of the chemical and soil properties, and environmental conditions where the mines are buried. Additional measurements of the chemical properties in soils are also needed before a fully predictive approach can be confidently applied.

Phelan, J.M.; Webb, S.W.

1997-06-01T23:59:59.000Z

384

Effects of modeled terms in the Reynolds-stress transport equations  

DOE Green Energy (OSTI)

A discussion of the origins and interpretation of various previously proposed models for the terms in the incompressible Reynolds-stress equation is given. It is hoped that the interpretations will provoke thoughts that will help in the future modeling of Reynolds-stress transport equations. Different forms of the closed Reynolds-stress equation have been solved numerically for the given mean velocity field of the wake flow behind a flat plate at a Reynolds number of 1000. A finite-difference/finite-volume collocation scheme was used to approximate the spatial derivatives, which were implemented in a time-marching scheme. The numerical time integration produced values for the six independent Reynolds-stress components, the turbulent kinetic energy decay rate, and the turbulent length scale for each of the models tried. The results of the different cases were compared and some conclusions were drawn on the effects of the various investigated modeled terms.

Linn, R.R.

1993-12-31T23:59:59.000Z

385

An Integrated Computer Modeling Environment For Regional Land Use, Air Quality, And Transportation Planning  

E-Print Network (OSTI)

The Land Use, Air Quality, and Transportation Integrated Modeling Environment (LATIME) represents an integrated approach to computer modeling and simulation of land use allocation, travel demand, and mobile source emissions for the Albuquerque, New Mexico, area. This environment provides predictive capability combined with a graphical and geographical interface. The graphical interface shows the causal relationships between data and policy scenarios and supports alternative model formulations. Scenarios are launched from within a Geographic Information System (GIS), and data produced by each model component at each time step within a simulation is stored in the GIS. A menudriven query system is utilized to review link-based results and regional and areawide results. These results can also be compared across time or between alternative land use scenarios. Using this environment, policies can be developed and implemented based on comparative analysis, rather than on single-step future pr...

Charles Hanley Renewable; Norman L. Marshall; Charles J. Hanley; Charles J. Hanley

1997-01-01T23:59:59.000Z

386

Water Transport in PEM Fuel Cells: Advanced Modeling, Material Selection, Testing, and Design Optimization  

NLE Websites -- All DOE Office Websites (Extended Search)

in PEM Fuel Cells: in PEM Fuel Cells: Advanced Modeling, Material Selection, Testing, and Design Optimization J. Vernon Cole and Ashok Gidwani CFDRC Prepared for: DOE Hydrogen Fuel Cell Kickoff Meeting February 13, 2007 This presentation does not contain any proprietary or confidential information. Background Water Management Issues Arise From: ƒ Generation of water by cathodic reaction ƒ Membrane humidification requirements ƒ Capillary pressure driven transport through porous MEA and GDL materials ƒ Scaling bipolar plate channel dimensions J.H. Nam and M. Kaviany, Int. J. Heat Mass Transfer, 46, pp. 4595-4611 (2003) Relevant Barriers and Targets ƒ Improved Gas Diffusion Layer, Flow Fields, Membrane Electrode Assemblies Needed to Improve Water Management: * Flooding blocks reactant transport

387

Groundwater Fate and Transport Modeling for Texarkana Wood Preserving Company Superfund Site, Texarkana, Texas  

SciTech Connect

Fate and transport model results are presented for the Texarkana Wood Preserving Company (TWPC)superfund site. The conceptual model assumes two sources of contamination, specifically, the areas around the old and new process areas. Recent data show the presence of non-aqueous phase liquids (NAPL) in the aquifer that are also sources of dissolved contamination in the aquifer. A flow model was constructed and calibrated against measured hydraulic heads at permanent monitoring wells. Good matches were obtained between model simulated heads and most measured heads. An unexplained exception occurs at monitoring well MW-13 down gradient of the site beyond the measured contaminant plume where the model predicts heads that are more than 2 ft. lower than reported field measurements. Adjusting hydraulic parameters in the model could not account for this anomaly and still preserve the head matches at other wells. There is likely a moderate deficiency in the conceptual model or perhaps a data error. Other information such as substantial amounts of infiltrating surface water in the area or a correction in surveyed elevation would improve the flow model. A particle tracking model calculated a travel time from the new process area to the Days Creek discharge location on the order of 40 years. Travel times from the old process area to Days Creek were calculated to be on the order of 80 years. While these calculations are subject to some uncertainty, travel times of decades are indicated.

Arnett, Ronald Chester

1999-08-01T23:59:59.000Z

388

Influence of Wind Stress, Wind Stress Curl, and Bottom Friction on the Transport of a Model Antarctic Circumpolar Current  

Science Conference Proceedings (OSTI)

Eddy-permitting simulations of a wind-driven quasigeostrophic model in an idealized Southern Ocean setting are used to attempt to describe what sets the wind-driven circumpolar transport of the Antarctic Circumpolar Current (ACC). For weak forcing,...

Louis-Philippe Nadeau; David N. Straub

2012-01-01T23:59:59.000Z

389

Modeled Downward Transport of a Passive Tracer over Western North America during an Asian Dust Event in April 1998  

Science Conference Proceedings (OSTI)

An intense Gobi Desert dust storm in April 1998 loaded the midtroposphere with dust that was transported across the Pacific to western North America. The Mesoscale Compressible Community (MC2) model was used to investigate mechanisms causing ...

Joshua P. Hacker; Ian G. McKendry; Roland B. Stull

2001-09-01T23:59:59.000Z

390

Anisotropic Material Transport by Eddies and Eddy-Driven Currents in a Model of the North Atlantic  

Science Conference Proceedings (OSTI)

This study analyzes anisotropic properties of the material transport by eddies and eddy-driven zonal jets in a general circulation model of the North Atlantic through the analysis of Lagrangian particle trajectories. Spreading ratesdefined here ...

Igor Kamenkovich; Pavel Berloff; Joseph Pedlosky

2009-12-01T23:59:59.000Z

391

User-Oriented Two-Dimensional Measure of Effectiveness for the Evaluation of Transport and Dispersion Models  

Science Conference Proceedings (OSTI)

A two-dimensional measure of effectiveness for comparing hazardous material transport and dispersion model predictions and field observations has been developed. This measure is used for comparing predictions and observations paired in space and ...

Steve Warner; Nathan Platt; James F. Heagy

2004-01-01T23:59:59.000Z

392

Influence of Low-Frequency Indonesian Throughflow Transport on Temperatures in the Indian Ocean in a Coupled Model  

Science Conference Proceedings (OSTI)

The relationship between 3- and 10-yr variability in Indian Ocean temperatures and Indonesian throughflow (ITF) volume transport is examined using results from a 300-yr integration of the coupled NCAR Parallel Climate Model (PCM). Correlation and ...

James T. Potemra; Niklas Schneider

2007-04-01T23:59:59.000Z

393

Importance of Using Observations of Mixing Depths in order to Avoid Large Prediction Errors by a Transport and Dispersion Model  

Science Conference Proceedings (OSTI)

The mixing depth of the boundary layer is an input to most atmospheric transport and dispersion (ATD) models, which obtain mixing depths in one of four ways: 1) observations by radiosondes, sodars, or other devices; 2) simulations by regional or ...

J. M. White; J. F. Bowers; S. R. Hanna; J. K. Lundquist

2009-01-01T23:59:59.000Z

394

Prediction of continental shelf sediment transport using a theoretical model of the wave-current boundary layer  

E-Print Network (OSTI)

This thesis presents an application of the Grant-Madsen-Glenn bottom boundary layer model (Grant and Madsen, 1979; Glenn and Grant, 1987) to predictions of sediment transport on the continental shelf. The analysis is a ...

Goud, Margaret R

1987-01-01T23:59:59.000Z

395

A Comparison of Two Types of Atmospheric Transport ModelsUse of Observed Winds Versus Dynamically Predicted Winds  

Science Conference Proceedings (OSTI)

Dynamic and kinematic trajectory Models were used to diagnose long-range transport during a 24-b period of the NEROS (1979) field study. The dynamic model consisted of a three-dimensional primitive equation model which predicted winds on a 25-km ...

Thomas T. Warner; Roderick R. Fizz; Nelson L. Seaman

1983-03-01T23:59:59.000Z

396

Shock of three-state model for intracellular transport of kinesin KIF1A  

E-Print Network (OSTI)

Recently, a three-state model is presented to describe the intracellular traffic of unconventional (single-headed) kinesin KIF1A [Phys. Rev. Lett. {\\bf 95}, 118101 (2005)], in which each motor can bind strongly or weakly to its microtubule track, and each binding site of the track might be empty or occupied by one motor. As the usual two-state model, i.e. the totally asymmetric simple exclusion process (TASEP) with motor detachment and attachment, in steady state of the system, this three-state model also exhibits shock (or domain wall separating the high-density and low density phases) and boundary layers. In this study, using mean-field analysis, the conditions of existence of shock and boundary layers are obtained theoretically. Combined with numerical calculations, the properties of shock are also studied. This study will be helpful to understand the biophysical properties of the collective transport of kinesin KIF1A.

Yunxin Zhang

2011-05-16T23:59:59.000Z

397

Angular momentum transport modeling: achievements of a gyrokinetic quasi-linear approach  

E-Print Network (OSTI)

QuaLiKiz, a model based on a local gyrokinetic eigenvalue solver is expanded to include momentum flux modeling in addition to heat and particle fluxes. Essential for accurate momentum flux predictions, the parallel asymmetrization of the eigenfunctions is successfully recovered by an analytical fluid model. This is tested against self-consistent gyrokinetic calculations and allows for a correct prediction of the ExB shear impact on the saturated potential amplitude by means of a mixing length rule. Hence, the effect of the ExB shear is recovered on all the transport channels including the induced residual stress. Including these additions, QuaLiKiz remains ~10 000 faster than non-linear gyrokinetic codes allowing for comparisons with experiments without resorting to high performance computing. The example is given of momentum pinch calculations in NBI modulation experiments.

Cottier, P; Camenen, Y; Gurcan, O D; Casson, F J; Garbet, X; Hennequin, P; Tala, T

2014-01-01T23:59:59.000Z

398

Modeling heat conduction and radiation transport with the diffusion equation in  

NLE Websites -- All DOE Office Websites (Extended Search)

heat conduction and radiation transport with the diffusion equation in NIF ALE-AMR heat conduction and radiation transport with the diffusion equation in NIF ALE-AMR This article has been downloaded from IOPscience. Please scroll down to see the full text article. 2010 J. Phys.: Conf. Ser. 244 022075 (http://iopscience.iop.org/1742-6596/244/2/022075) Download details: IP Address: 50.136.219.251 The article was downloaded on 18/04/2013 at 01:36 Please note that terms and conditions apply. View the table of contents for this issue, or go to the journal homepage for more Home Search Collections Journals About Contact us My IOPscience Modeling Heat Conduction and Radiation Transport with the Diffusion Equation in NIF ALE-AMR A.C. Fisher 1 , D.S. Bailey 1 , T.B. Kaiser 1 , B.T.N. Gunney 1 , N.D. Masters 1 , A.E. Koniges 2 , D.C. Eder 1 , R.W. Anderson 1 1: Lawrence Livermore National Laboratory,

399

Multiphase Modeling of Flow, Transport, and Biodegradation in a Mesoscale Landfill Bioreactor  

DOE Green Energy (OSTI)

The need to control gas and leachate production and minimize refuse volume in municipal solid waste landfills has motivated the development of landfill simulation models to predict and design optimal treatment processes. We have developed a multiphase and multicomponent nonisothermal module called T2LBM for the three-dimensional TOUGH2 flow and transport simulator. T2LBM can be used to simulate aerobic or anaerobic biodegradation of municipal solid waste and the associated flow and transport of gas and liquid through the refuse mass. Acetic acid is used as a proxy for all biodegradable substrates in the refuse. T2LBM incorporates a Monod kinetic rate law for the biodegradation of acetic acid by either aerobic or anaerobic microbes as controlled by the local oxygen concentration. We have verified the model against published data, and applied it to our own mesoscale laboratory aerobic landfill bioreactor experiments. We observe spatial variability of flow and biodegradation consistent with permeability heterogeneity and the geometry of the radial grid. The model is capable of matching results of a shut-in test where the respiration of the system is measured over time.

Oldenburg, Curtis M.; Borglin, Sharon E.; Hazen, Terry C.

2002-02-01T23:59:59.000Z

400

Overview of research and development in subsurface fate and transport modeling  

Science Conference Proceedings (OSTI)

The US Department of Energy is responsible for the remediation of over 450 different subsurface-contaminated sites. Contaminant plumes at these sites range in volume from several to millions of cubic yards. The concentration of contaminants also ranges over several orders of magnitude. Contaminants include hazardous wastes such as heavy metals and organic chemicals, radioactive waste including tritium, uranium, and thorium, and mixed waste, which is a combination of hazardous and radioactive wastes. The physical form of the contaminants includes solutes, nonaqueous phase liquids (NAPLs), and vapor phase contaminants such as volatilized organic chemicals and radon. The subject of contaminant fate and transport modeling is multi-disciplinary, involving hydrology, geology, microbiology, chemistry, applied mathematics, computer science, and other areas of expertise. It is an issue of great significance in the United States and around the world. As such, many organizations have substantial programs in this area. In gathering data to prepare this report, a survey was performed of research and development work that is funded by US government agencies to improve the understanding and mechanistic modeling of processes that control contaminant movement through subsurface systems. Government agencies which fund programs that contain fate and transport modeling components include the Environmental Protection Agency, Nuclear Regulatory Commission, Department of Agriculture, Department of Energy, National Science Foundation, Department of Defense, United States Geological Survey, and National Institutes of Health.

Sullivan, T.M. [Brookhaven National Lab., Upton, NY (United States); Chehata, M. [Science Applications Internationa Corp. (United States)

1995-05-01T23:59:59.000Z

Note: This page contains sample records for the topic "reactive transport models" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


401

Mesoscopic modeling of multi-physicochemical transport phenomena in porous media  

SciTech Connect

We present our recent progress on mesoscopic modeling of multi-physicochemical transport phenomena in porous media based on the lattice Boltzmann method. Simulation examples include injection of CO{sub 2} saturated brine into a limestone rock, two-phase behavior and flooding phenomena in polymer electrolyte fuel cells, and electroosmosis in homogeneously charged porous media. It is shown that the lattice Boltzmann method can account for multiple, coupled physicochemical processes in these systems and can shed some light on the underlying physics occuning at the fundamental scale. Therefore, it can be a potential powerful numerical tool to analyze multi-physicochemical processes in various energy, earth, and environmental systems.

Kang, Qinjin [Los Alamos National Laboratory; Wang, Moran [Los Alamos National Laboratory; Mukherjee, Partha P [Los Alamos National Laboratory; Lichtner, Peter C [Los Alamos National Laboratory

2009-01-01T23:59:59.000Z

402

Constructing Soliton and Kink Solutions of PDE Models in Transport and Biology  

E-Print Network (OSTI)

We present a review of our recent works directed towards discovery of a periodic, kink-like and soliton-like travelling wave solutions within the models of transport phenomena and the mathematical biology. Analytical description of these wave patterns is carried out by means of our modification of the direct algebraic balance method. In the case when the analytical description fails, we propose to approximate invariant travelling wave solutions by means of an infinite series of exponential functions. The effectiveness of the method of approximation is demonstrated on a hyperbolic modification of Burgers equation.

Vsevolod A. Vladimirov; Ekaterina V. Kutafina; Anna Pudelko

2006-06-19T23:59:59.000Z

403

A triple-continuum approach for modeling flow and transport processes in fractured rock  

E-Print Network (OSTI)

Multiphase Tracer Transport in Heterogeneous Fractured Porousmultiphase, nonisothermal flow and solute transport in fractured porousmultiphase fluid flow, heat transfer, and chemical migration in a fractured porous

Wu, Yu-Shu; Liu, H.H.; Bodvarsson, G.S; Zellmer, K .E.

2001-01-01T23:59:59.000Z

404

Urban airshed modeling of air quality impacts of alternative transportation fuel use in Los Angeles and Atlanta  

DOE Green Energy (OSTI)

The main objective of NREL in supporting this study is to determine the relative air quality impact of the use of compressed natural gas (CNG) as an alternative transportation fuel when compared to low Reid vapor pressure (RVP) gasoline and reformulated gasoline (RFG). A table lists the criteria, air toxic, and greenhouse gas pollutants for which emissions were estimated for the alternative fuel scenarios. Air quality impacts were then estimated by performing photochemical modeling of the alternative fuel scenarios using the Urban Airshed Model Version 6.21 and the Carbon Bond Mechanism Version IV (CBM-IV) (Geary et al., 1988) Using this model, the authors examined the formation and transport of ozone under alternative fuel strategies for motor vehicle transportation sources for the year 2007. Photochemical modeling was performed for modeling domains in Los Angeles, California, and Atlanta, Georgia.

NONE

1997-12-01T23:59:59.000Z

405

THREE-DIMENSIONAL MAGNETOHYDRODYNAMIC MODELING OF THE SOLAR WIND INCLUDING PICKUP PROTONS AND TURBULENCE TRANSPORT  

Science Conference Proceedings (OSTI)

To study the effects of interstellar pickup protons and turbulence on the structure and dynamics of the solar wind, we have developed a fully three-dimensional magnetohydrodynamic solar wind model that treats interstellar pickup protons as a separate fluid and incorporates the transport of turbulence and turbulent heating. The governing system of equations combines the mean-field equations for the solar wind plasma, magnetic field, and pickup protons and the turbulence transport equations for the turbulent energy, normalized cross-helicity, and correlation length. The model equations account for photoionization of interstellar hydrogen atoms and their charge exchange with solar wind protons, energy transfer from pickup protons to solar wind protons, and plasma heating by turbulent dissipation. Separate mass and energy equations are used for the solar wind and pickup protons, though a single momentum equation is employed under the assumption that the pickup protons are comoving with the solar wind protons. We compute the global structure of the solar wind plasma, magnetic field, and turbulence in the region from 0.3 to 100 AU for a source magnetic dipole on the Sun tilted by 0 Degree-Sign -90 Degree-Sign and compare our results with Voyager 2 observations. The results computed with and without pickup protons are superposed to evaluate quantitatively the deceleration and heating effects of pickup protons, the overall compression of the magnetic field in the outer heliosphere caused by deceleration, and the weakening of corotating interaction regions by the thermal pressure of pickup protons.

Usmanov, Arcadi V.; Matthaeus, William H. [Department of Physics and Astronomy, University of Delaware, Newark, DE 19716 (United States); Goldstein, Melvyn L., E-mail: arcadi.usmanov@nasa.gov [Code 673, NASA Goddard Space Flight Center, Greenbelt, MD 20771 (United States)

2012-07-20T23:59:59.000Z

406

A Complete Transport Validated Model on a Zeolite Membrane for Carbon Dioxide Permeance and Capture  

E-Print Network (OSTI)

The CO2 emissions from major industries cause serious global environment problems and their mitigation is urgently needed. The use of zeolite membranes is a very efficient way in order to capture CO2 from some flue gases. The dominant transport mechanism at low temperature andor high pressure is the diffusion through the membrane. This procedure can be divided in three steps: Adsorption of the molecules of the species in the surface of the membrane, then a driving force gives a path where the species follow inside the membrane and finally the species desorbed from the surface of the membrane. The current work is aimed at developing a simulation model for the CO2 transport through a zeolite membrane and estimate the diffusion phenomenon through a very thin membrane of 150 nm in a Wicke-Kallenbach cell. The cell is cylindrical in shape with diameter of 19 mm and consists of a retentate gas chamber, a permeate gas chamber which are separated by a cylindrical zeolite membrane. This apparatus have been modeled wit...

Gkanas, Evangelos I; Stubos, Athanasios K; Makridis, Sofoklis S

2013-01-01T23:59:59.000Z

407

DEGAS 2 Neutral Transport Modeling of High Density, Low Temperature Plasmas  

E-Print Network (OSTI)

Neutral transport in the high density, low temperature plasma regime is examined using the degas 2 Monte Carlo neutral transport code. Degas 2 is shown to agree with an analytic fluid neutral model valid in this regime as long as the grid cell spacing is less than twice the neutral mean-free path. Using new atomic physics data provided by the collisional radiative code cramd, degas 2 is applied to a detached Alcator C-Mod discharge. A model plasma with electron temperature # 1 eV along detached flux tubes, between the target and the ionization front, is used to demonstrate that recombination is essential to matching the experimental data. With the cramd data, # 20% of the total recombination is due to molecular activated recombination. # Massachusetts Institute of Technology , Plasma Fusion Center, 167 Albany Street, Cambridge, MA 02139, USA + Also at I. V. Kurchatov Institute of Atomic Energy 1 Kurchatov Sq., Moscow 123098, Russia # Presently at McKinsey & Company, Inc., London...

D. P. Stotler; A. Yu. Pigarov; C. F. F. Karney; S. I. Krasheninnikov; B. LaBombard; B. Lipschultz; G. M. McCracken; A. Niemczewski; J. A. Snipes; J. L. Terry; R. A. Vesey

1997-01-01T23:59:59.000Z

408

Analysing the impact of disruptions in intermodal transport networks: A micro simulation-based model  

Science Conference Proceedings (OSTI)

Transport networks have to provide carriers with time-efficient alternative routes in case of disruptions. It is, therefore, essential for transport network planners and operators to identify sections within the network which, if broken, have a considerable ... Keywords: Intermodal transport network, Network vulnerability, Supply chain disruption, Traffic micro simulation, Transport network analysis

Wolfgang Burgholzer; Gerhard Bauer; Martin Posset; Werner Jammernegg

2013-03-01T23:59:59.000Z

409

System for reactivating catalysts  

DOE Patents (OSTI)

A method of reactivating a catalyst, such as a solid catalyst or a liquid catalyst is provided. The method comprises providing a catalyst that is at least partially deactivated by fouling agents. The catalyst is contacted with a fluid reactivating agent that is at or above a critical point of the fluid reactivating agent and is of sufficient density to dissolve impurities. The fluid reactivating agent reacts with at least one fouling agent, releasing the at least one fouling agent from the catalyst. The at least one fouling agent becomes dissolved in the fluid reactivating agent and is subsequently separated or removed from the fluid reactivating agent so that the fluid reactivating agent may be reused. A system for reactivating a catalyst is also disclosed.

Ginosar, Daniel M. (Idaho Falls, ID); Thompson, David N. (Idaho Falls, ID); Anderson, Raymond P. (Idaho Falls, ID)

2010-03-02T23:59:59.000Z

410

Final report on LDRD project: A phenomenological model for multicomponent transport with simultaneous electrochemical reactions in concentrated solutions  

DOE Green Energy (OSTI)

A phenomenological model was developed for multicomponent transport of charged species with simultaneous electrochemical reactions in concentrated solutions, and was applied to model processes in a thermal battery cell. A new general framework was formulated and implemented in GOMA (a multidimensional, multiphysics, finite-element computer code developed and being enhanced at Sandia) for modeling multidimensional, multicomponent transport of neutral and charged species in concentrated solutions. The new framework utilizes the Stefan-Maxwell equations that describe multicomponent diffusion of interacting species using composition-insensitive binary diffusion coefficients. The new GOMA capability for modeling multicomponent transport of neutral species was verified and validated using the model problem of ternary gaseous diffusion in a Stefan tube. The new GOMA-based thermal battery computer model was verified using an idealized battery cell in which concentration gradients are absent; the full model was verified by comparing with that of Bernardi and Newman (1987) and validated using limited thermal battery discharge-performance data from the open literature (Dunning 1981) and from Sandia (Guidotti 1996). Moreover, a new Liquid Chemkin Software Package was developed, which allows the user to handle manly aspects of liquid-phase kinetics, thermodynamics, and transport (particularly in terms of computing properties). Lastly, a Lattice-Boltzmann-based capability was developed for modeling pore- or micro-scale phenomena involving convection, diffusion, and simplified chemistry; this capability was demonstrated by modeling phenomena in the cathode region of a thermal battery cell.

CHEN,KEN S.; EVANS,GREGORY H.; LARSON,RICHARD S.; NOBLE,DAVID R.; HOUF,WILLIAM G.

2000-01-01T23:59:59.000Z

411

Transportation Sector Model of the National Energy Modeling System. Volume 2 -- Appendices: Part 3  

SciTech Connect

This Appendix consists of two unpublished reports produced by Energy and Environmental Analysis, Inc., under contract to Oak Ridge National Laboratory. These two reports formed the basis for the subsequent development of the Fuel Economy Model described in Volume 1. They are included in order to document more completely the efforts undertaken to construct a comprehensive model of automobile fuel economy. The supplemental reports are as follows: Supplement 1--Documentation Attributes of Technologies to Improve Automotive Fuel Economy; Supplement 2--Analysis of the Fuel Economy Boundary for 2010 and Comparison to Prototypes.

NONE

1998-01-01T23:59:59.000Z

412

Assessment of Mercury Emissions, Transport, Fate, and Cycling for the Continental United States: Model Structure and Evaluation  

Science Conference Proceedings (OSTI)

New findings on mercury emissions, cycling, and fate have allowed the development of improved simulation tools and the assembly of verification data sets for modeling mercury transport and deposition. This report describes new simulations of mercury emissions, transport, and deposition from the atmosphere that form an important first step in for relating mercury concentrations and deposition rates at particular geographic locations to their ultimate source regions.

2000-12-15T23:59:59.000Z

413

ACCELERATION OF LOW-ENERGY IONS AT PARALLEL SHOCKS WITH A FOCUSED TRANSPORT MODEL  

SciTech Connect

We present a test particle simulation on the injection and acceleration of low-energy suprathermal particles by parallel shocks with a focused transport model. The focused transport equation contains all necessary physics of shock acceleration, but avoids the limitation of diffusive shock acceleration (DSA) that requires a small pitch angle anisotropy. This simulation verifies that the particles with speeds of a fraction of to a few times the shock speed can indeed be directly injected and accelerated into the DSA regime by parallel shocks. At higher energies starting from a few times the shock speed, the energy spectrum of accelerated particles is a power law with the same spectral index as the solution of standard DSA theory, although the particles are highly anisotropic in the upstream region. The intensity, however, is different from that predicted by DSA theory, indicating a different level of injection efficiency. It is found that the shock strength, the injection speed, and the intensity of an electric cross-shock potential (CSP) jump can affect the injection efficiency of the low-energy particles. A stronger shock has a higher injection efficiency. In addition, if the speed of injected particles is above a few times the shock speed, the produced power-law spectrum is consistent with the prediction of standard DSA theory in both its intensity and spectrum index with an injection efficiency of 1. CSP can increase the injection efficiency through direct particle reflection back upstream, but it has little effect on the energetic particle acceleration once the speed of injected particles is beyond a few times the shock speed. This test particle simulation proves that the focused transport theory is an extension of DSA theory with the capability of predicting the efficiency of particle injection.

Zuo, Pingbing; Zhang, Ming; Rassoul, Hamid K. [Department of Physics and Space Sciences, Florida Institute of Technology, Melbourne, FL 32901 (United States)] [Department of Physics and Space Sciences, Florida Institute of Technology, Melbourne, FL 32901 (United States)

2013-04-10T23:59:59.000Z

414

The Relation of Seafloor Voltages to Ocean Transports in North Atlantic Circulation Models: Model Results and Practical Considerations for Transport Monitoring  

Science Conference Proceedings (OSTI)

Motionally induced voltage differences offer one of the few observational methods sensitive to changes in large-scale ocean transports. They present a useful contrast to most oceanographic data by virtue of their natural spatial integration, ...

H. Flosadttir; J. C. Larsen; J. T. Smith

1997-08-01T23:59:59.000Z

415

Correcting transport errors during advection of aerosol and cloud moment sequences in eulerian models  

SciTech Connect

Moment methods are finding increasing usage for simulations of particle population balance in box models and in more complex flows including two-phase flows. These highly efficient methods have nevertheless had little impact to date for multi-moment representation of aerosols and clouds in atmospheric models. There are evidently two reasons for this: First, atmospheric models, especially if the goal is to simulate climate, tend to be extremely complex and take many man-years to develop. Thus there is considerable inertia to the implementation of novel approaches. Second, and more fundamental, the nonlinear transport algorithms designed to reduce numerical diffusion during advection of various species (tracers) from cell to cell, in the typically coarse grid arrays of these models, can and occasionally do fail to preserve correlations between the moments. Other correlated tracers such as isotopic abundances, composition of aerosol mixtures, hydrometeor phase, etc., are subject to this same fate. In the case of moments, this loss of correlation can and occasionally does give rise to unphysical moment sets. When this happens the simulation can come to a halt. Following a brief description and review of moment methods, the goal of this paper is to present two new approaches that both test moment sequences for validity and correct them when they fail. The new approaches work on individual grid cells without requiring stored information from previous time-steps or neighboring cells.

McGraw R.

2012-03-01T23:59:59.000Z

416

Tritium transport in the NuMI decay pipe region - modeling and comparison with experimental data  

DOE Green Energy (OSTI)

The NuMI (Neutrinos at Main Injector) beam facility at Fermilab is designed to produce an intense beam of muon neutrinos to be sent to the MINOS underground experiment in Soudan, Minnesota. Neutrinos are created by the decay of heavier particles. In the case of NuMI, the decaying particles are created by interaction of high-energy protons in a target, creating mostly positive pions. These particles can also interact with their environment, resulting in production of a variety of short-lived radionuclides and tritium. In the NuMI beam, neutrinos are produced by 120 GeV protons from the Fermilab Main Injector accelerator which are injected into the NuMI beam line using single turn extraction. The beam line has been designed for 400 kW beam power, roughly a factor of 2 above the initial (2005-06) running conditions. Extracted protons are bent downwards at a 57mr angle towards the Soudan Laboratory. The meson production target is a 94 cm segmented graphite rod, cooled by water in stainless tubes on the top and bottom of the target. The target is followed by two magnetic horns which are pulsed to 200 kA in synchronization with the passage of the beam, producing focusing of the secondary hadron beam and its daughter neutrinos. Downstream of the second horn the meson beam is transported for 675 m in an evacuated 2 m diameter beam (''decay'') pipe. Subsequently, the residual mesons and protons are absorbed in a water cooled aluminum/steel absorber immediately downstream of the decay pipe. Some 200 m of rock further downstream ranges out all of the residual muons. During beam operations, after installation of the chiller condensate system in December 2005, the concentration of tritiated water in the MINOS sump flow of 177 gpm was around 12 pCi/ml, for a total of 0.010 pCi/day. A simple model of tritium transport and deposition via humidity has been constructed to aid in understanding how tritium reaches the sump water. The model deals with tritium transported as HTO, water in which one hydrogen atom has been replaced with tritium. Based on concepts supported by the modeling, a dehumidification system was installed during May 2006 that reduced the tritium level in the sump by a factor of two. This note is primarily concerned with tritium that was produced in the NuMI target pile, carried by air flow into the target hall and down the decay pipe passageway (where most of it was deposited). The air is exhausted through the existing air vent shaft EAV2 (Figure 1).

Hylen, J.; Plunkett, R.; /Fermilab

2007-03-01T23:59:59.000Z

417

Numerical modeling of species transport in turbulent flow and experimental study on aerosol sampling  

E-Print Network (OSTI)

Numerical simulations were performed to study the turbulent mixing of a scalar species in straight tube, single and double elbow flow configurations. Different Reynolds Averaged Navier Stokes (RANS) and Large Eddy Simulation (LES) models were used to model the turbulence in the flow. Conventional and dynamic Smagorinsky sub-grid scale models were used for the LES simulations. Wall functions were used to resolve the near wall boundary layer. These simulations were run with both two-dimensional and three-dimensional geometries. The velocity and tracer gas concentration Coefficient of Variations were compared with experimental results. The results from the LES simulations compared better with experimental results than the results from the RANS simulations. The level of mixing downstream of a S-shaped double elbow was higher than either the single elbow or the U-shaped double elbow due to the presence of counter rotating vortices. Penetration of neutralized and non-neutralized aerosol particles through three different types of tubing was studied. The tubing used included standard PVC pipes, aluminum conduit and flexible vacuum hose. Penetration through the aluminum conduit was unaffected by the presence or absence of charge neutralization, whereas particle penetrations through the PVC pipe and the flexible hosing were affected by the amount of particle charge. The electric field in a space enclosed by a solid conductor is zero. Therefore charged particles within the conducting aluminum conduit do not experience any force due to ambient electric fields, whereas the charged particles within the non-conducting PVC pipe and flexible hose experience forces due to the ambient electric fields. This increases the deposition of charged particles compared to neutralized particles within the 1.5� PVC tube and 1.5� flexible hose. Deposition 2001a (McFarland et al. 2001) software was used to predict the penetration through transport lines. The prediction from the software compared well with experiments for all cases except when charged particles were transported through non-conducting materials. A Stairmand cyclone was designed for filtering out large particles at the entrance of the transport section.

Vijayaraghavan, Vishnu Karthik

2006-12-01T23:59:59.000Z

418

A coarse-grained transport model for neutral particles in turbulent plasmas  

Science Conference Proceedings (OSTI)

The transport of neutral particles in turbulent plasmas is addressed from the prospect of developing coarse-grained transport models which can be implemented in code suites like B2-EIRENE, currently used for designing the ITER divertor. The statistical properties of turbulent fluctuations are described by a multivariate Gamma distribution able to retain space and time correlations through a proper choice of covariance function. We show that in the scattering free case, relevant for molecules and impurity atoms, the average neutral particle density obeys a Boltzmann equation with an ionization rate renormalized by fluctuations. This result lends itself to a straightforward implementation in the EIRENE Monte Carlo solver for neutral particles. Special emphasis is put on the inclusion of time correlations, and in particular on the ballistic motion of coherent turbulent structures. The role of these time dependent effects is discussed for D{sub 2} molecules and beryllium atoms. The sensitivity of our results to the assumptions on the statistical properties of fluctuations is investigated.

Mekkaoui, A.; Reiter, D.; Boerner, P. [IEK-4 Plasmaphysik, Forschungszentrum Juelich GmbH, Euratom Association, D-52425 Juelich (Germany); Marandet, Y.; Genesio, P.; Rosato, J.; Capes, H.; Koubiti, M.; Godbert-Mouret, L.; Stamm, R. [Aix-Marseille Universite, CNRS, PIIM, UMR 7345, F-13397 Marseille Cedex 20 (France)

2012-12-15T23:59:59.000Z

419

MODELING TRANSPORT IN THE DOWN GRADIENT PORTION OF THE 200-PO-1 OPERABLE UNIT AT THE HANFORD SITE  

SciTech Connect

Remedial Investigations are underway for the 200-PO-l Operable Unit (OU) at the U.S. Department of Energy's Hanford Site in Washington State. To support the baseline risk assessment and evaluation of remedial alternatives, fate and transport modeling is being conducted to predict the future concentration of contaminants of potential concern in the 200-PO-1 OU. This study focuses on modeling the 'down gradient' transport of those contaminants that migrate beyond the 3-D model domain selected for performing detailed 'source area' modeling within the 200-PO-1 OU. The down gradient portion is defined as that region of the 200-PO-1 OU that is generally outside the 200 Area (considered 'source area') of the Hanford Site. A 1-D transport model is developed for performing down gradient contaminant fate and transport modeling. The 1-D transport model is deemed adequate based on the inferred transport pathway of tritium in the past and the observation that most of the contaminant mass remains at or near the water table within the unconfined aquifer of the Hanford Formation and the Cold-Creek/Pre-Missoula Gravel unit. The Pipe Pathway feature of the GoldSim software is used to perform the calculations. The Pipe Pathway uses a Laplace transform approach to provide analytical solutions to a broad range of advection-dominated mass transport systems involving one-dimensional advection, longitudinal dispersion, retardation, decay and ingrowth, and exchanges with immobile storage zones. Based on the historical concentration distribution data for the extensive tritium plume in this area, three Pipe Pathways are deemed adequate for modeling transport of contaminants. Each of these three Pipe Pathways is discretized into several zones, based on the saturated thickness variation in the unconfined aquifer and the location of monitoring wells used for risk assessment calculation. The mass fluxes of contaminants predicted to exit the source area model domain are used as an input to the down gradient model, while the flow velocities applied are based on the present-day hydraulic gradients and estimation of hydraulic conductivity in the unconfined aquifer. The results of the calculation indicate that the future concentrations of contaminants of potential concern in the down gradient portion of the 200-PO-1 OU declines with time and distance.

MEHTA S; ALY AH; MILLER CW; MAYENNA A

2009-12-03T23:59:59.000Z

420

GEOCENTRIFUGE STUDIES OF FLOW AND TRANSPORT IN POROUS MEDIA, FINAL REPORT FOR GRANT NUMBER DE-FG02-03ER63567 TO THE UNIVERSITY OF IDAHO (RW SMITH), ENVIRONMENTAL MANAGEMENT SCIENCE PROGRAM PROJECT NUMBER 86598, COUPLED FLOW AND REACTIVITY IN VARIABLY SATURATED POROUS MEDIA  

Science Conference Proceedings (OSTI)

Improved models of contaminant migration in heterogeneous, variably saturated porous media are required to better define the long-term stewardship requirements for U.S. Department of Energy (DOE) lands and to assist in the design of effective vadose-zone barriers to contaminant migrations. The development of these improved models requires field and laboratory results to evaluate their efficacy. However, controlled laboratory experiments simulating vadose conditions can require extensive period of time, and often are conducted at condition near saturation rather than the much drier conditions common in many contaminated arid vadose zone sites. Collaborative research undertaken by the Idaho National Laboratory (INL) and the University of Idaho as part of this Environmental Management Science Program project focused on the development and evaluation of geocentrifuge techniques and equipment that allows vadose zone experiments to be conducted for relevant conditions in time frames not possible in conventional bench top experiments. A key and novel aspect of the research was the use of the 2-meter radius geocentrifuge capabilities at the Idaho National Laboratory to conduct unsaturated transport experiments. Specifically, the following activities were conducted ** Reviewing of the theory of unsaturated flow in the geocentrifuge to establish the range of centrifuge accelerations/experimental conditions and the translation of centrifuge results to 1 gravity applications. ** Designing, constructing, and testing of in-flight experimental apparatus allowing the replication of traditional bench top unsaturated transport experiments on the geocentrifuge. ** Performing unsaturated 1-dimenstional column geocentrifuge experiments using conservative tracers to evaluate the effects of increased centrifugal acceleration on derived transport properties and assessing the scaling relationships for these properties. Because the application of geocentrifuge techniques to vadose transport is in its infancy experimental apparatus such as pumps, flow meters, columns, fraction collectors, etc. that would reliably function under the increased self weight experienced on the centrifuge had to be developed and tested as part of this project. Although, we initially planed to conduct experiments using reactive tracer and 2-dimensional heterogeneities, the cost and time associated with designing, building, and testing of experimental apparatus limited our experimental program to conservative tracer experiments using 1-dimensional columns. The results we obtained in this study indicate that the geocentrifuge technique is a viable experimental method for the study of subsurface processes where gravitational acceleration is important. The geocentrifuge allows experiments to be completed more quickly than tests conducted at 1-g, can be used to experimentally address important scaling issues, and permits experiments under a range of conditions that would be difficult or impossible using conventional approaches. The application of the geocentrifuge approaches and associated models developed in this project allows more meaningful investigation of DOE relevant vadose-zone issues under scalable conditions in time frames previously not obtainable.

Robert W. Smith; Carl D. Palmer; Earl D. Mattson

2007-06-15T23:59:59.000Z

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421

Validation Analysis of the Groundwater Flow and Transport Model of the Central Nevada Test Area  

Science Conference Proceedings (OSTI)

The Central Nevada Test Area (CNTA) is a U.S. Department of Energy (DOE) site undergoing environmental restoration. The CNTA is located about 95 km northeast of Tonopah, Nevada, and 175 km southwest of Ely, Nevada (Figure 1.1). It was the site of the Faultless underground nuclear test conducted by the U.S. Atomic Energy Commission (DOE's predecessor agency) in January 1968. The purposes of this test were to gauge the seismic effects of a relatively large, high-yield detonation completed in Hot Creek Valley (outside the Nevada Test Site [NTS]) and to determine the suitability of the site for future large detonations. The yield of the Faultless underground nuclear test was between 200 kilotons and 1 megaton (DOE, 2000). A three-dimensional flow and transport model was created for the CNTA site (Pohlmann et al., 1999) and determined acceptable by DOE and the Nevada Division of Environmental Protection (NDEP) for predicting contaminant boundaries for the site.

A. Hassan; J. Chapman; H. Bekhit; B. Lyles; K. Pohlmann

2006-09-30T23:59:59.000Z

422

On the Requirements for Realistic Modeling of Neutrino Transport in Simulations of Core-collapse Supernovae  

SciTech Connect

We have conducted a series of numerical experiments with the spherically-symmetric, general-relativistic neutrino radiation hydrodynamics code Agile-BOLTZTRAN to examine the effects of several approximations used in multidimensional core-collapse supernova simulations. Our code permits us to examine the effects of these approximations quantitatively by removing, or substituting for, the pieces of supernova physics of interest. These approximations include: (1) using Newtonian versus general-relativistic gravity, hydrodynamics, and transport; (2) using older weak interactions, including the omission of non-isoenergetic neutrino scattering, versus up-to-date weak interactions; and (3) omitting the velocity-dependent terms, or observer corrections, from the neutrino Boltzmann kinetic equation. We demonstrate that each of these changes has non-negligible effects on the outcomes of our simulations. Finally, we discuss the impact these results have for current, and future, multidimensional models.

Lentz, Eric J [ORNL; Mezzacappa, Anthony [ORNL; Messer, Bronson [ORNL; Liebendoerfer, Matthias [Universitat Basel, Switzerland; Hix, William Raphael [ORNL; Bruenn, S. W. [Florida Atlantic University

2012-01-01T23:59:59.000Z

423

Transport and seismoelectric properties of porous permeable rock : numerical modeling and laboratory measurements  

E-Print Network (OSTI)

The objective of this thesis is to better understand the transport and seismoelectric (SE) properties of porous permeable rock. Accurate information of rock transport properties, together with pore geometry, can aid us to ...

Zhan, Xin, Ph. D. Massachusetts Institute of Technology

2010-01-01T23:59:59.000Z

424

MODELING U TRANSPORT IN THE UNSATURATED ZONE AT PENA BLANCA, MEXICO  

SciTech Connect

We present a quantitative model to describe transport of radionuclides underground. Applicable to unsaturated (vadose) as well as saturated (phreatic) layers, the model provides constraints on the in-situ migratory behavior of radioisotopes in dissolved and colloidal pools of a groundwater system. It shows, for examples, that uranium in water percolating through the vadose zone will have its concentration and ratio {sup 234}U/{sup 238}U linearly correlated under the ideal condition of a constant removal of the two U isotopes from vadose-zone solids. The intercept and slope of the linearity serve to constrain removal rates of the two uranium isotopes from solids to the solution through dissolution and alpha recoil. The model also allows estimation of the fluid transit time in the vadose zone. At Pena Blanca, the uneven distribution of rainfall between winter (wet) and summer (dry) results in a conspicuous seasonal variability in uranium removal rate, hence dissolved uranium signals, within the unsaturated zone. Our data indicate a much higher uranium dissolution rate during the dry season than during the wet season, possibly reflecting a condition of increased oxygenation in the zone during the dry period.

T.L. Ku; S. Luo; M. Murrell; S. Goldstein

2005-07-01T23:59:59.000Z

425

Laboratory And Lysimeter Experimentation And Transport Modeling Of Neptunium And Strontium In Savannah River Site Sediments  

Science Conference Proceedings (OSTI)

The Savannah River Site (SRS) conducts performance assessment (PA) calculations to determine the appropriate amount of low-level radiological waste that can be safely disposed on site. Parameters are included in these calculations that account for the interaction between the immobile solid phase and the mobile aqueous phase. These parameters are either the distribution coefficient (K{sub d} value) or the apparent solubility value (K{sub sp}). These parameters are readily found in the literature and are used throughout the DOE complex. One shortcoming of K{sub d} values is that they are only applicable to a given set of solid and aqueous phase conditions. Therefore, a given radionuclide may have several K{sub d} values as it moves between formations and comes into contact with different solids and different aqueous phases. It is expected that the K{sub d} construct will be appropriate to use for a majority of the PA and for a majority of the radionuclides. However, semi-mechanistic models would be more representative in isolated cases where the chemistry is especially transitory or the radionuclide chemistry is especially complex, bringing to bear multiple species of varying sorption tendencies to the sediment. Semi-mechanistic models explicitly accommodate the dependency of K{sub d} values, or other sorption parameters, on contaminant concentration, competing ion concentrations, pH-dependent surface charge on the adsorbent, and solute species distribution. Incorporating semi-mechanistic concepts into geochemical models is desirable to make the models more robust and technically defensible. Furthermore, these alternative models could be used to augment or validate a Kd?based DOE Order 435.1 Performance Assessment. The objectives of this study were to: 1) develop a quantitative thermodynamically-based model for neptunium sorption to SRS sediments, and 2) determine a sorption constant from an SRS 11-year lysimeter study. The modeling studies were conducted with existing data sets. The first data set used laboratory generated Np sorption data as a function of concentration (three orders of magnitude) and as a function of pH (four orders of magnitude of proton concentration). In this modeling exercise, a very simple solution was identified by assuming that all sorption occurred only to the iron oxides in the sediment and that all the added NpO{sub 4}{sup -} remained in the oxidized state and was not reduced to the Np(IV) state (as occurs rapidly with Pu(V)). With rather limited input data, very good agreement between experimental and modeling results was observed. This modeling approach would be easy to add to the PA with little additional data requirements. This model would be useful in a system where pH is expected to change greatly, such as directly beneath a grout or concrete structure. The second model discussed in the report was to derive strontium K{sub d} values from data collected in an 11-year-old field transport study. In this controlled lysimeter study, a sensitivity analysis was conducted of hydrological and chemical processes that influence contaminant transport, including diffusion coefficients, seepage velocity, and K{sub d} value. The best overall K{sub d} derived from the model fit to the data was 32 L kg{sup -1}, which was the same value that was previously measured in traditional laboratory batch sorption studies. This was an unexpected result given the differences in experimental conditions between the batch test and the lysimeter flow through test, in particular the differences between strontium adsorption and desorption processes occurring in the latter test and not in the former. There were some trends in the lysimeter strontium data that were not predicted by the K{sub d} model, which suggest that other geochemical processes are likely also controlling strontium transport. Strontium release and cation exchange are being evaluated. These results suggest that future modeling efforts (e.g., PAs) could be improved by employing a more robust semi-empirical modeling approach to transient or complex conditio

Kaplan, Daniel I.; Powell, B. A.; Miller, Todd J.

2012-09-24T23:59:59.000Z

426

Transportation Demand  

Gasoline and Diesel Fuel Update (EIA)

page intentionally left blank page intentionally left blank 69 U.S. Energy Information Administration | Assumptions to the Annual Energy Outlook 2011 Transportation Demand Module The NEMS Transportation Demand Module estimates transportation energy consumption across the nine Census Divisions (see Figure 5) and over ten fuel types. Each fuel type is modeled according to fuel-specific technology attributes applicable by transportation mode. Total transportation energy consumption is the sum of energy use in eight transport modes: light-duty vehicles (cars and light trucks), commercial light trucks (8,501-10,000 lbs gross vehicle weight), freight trucks (>10,000 lbs gross vehicle weight), buses, freight and passenger aircraft, freight and passenger rail, freight shipping, and miscellaneous

427

MODELLING OF COUPLED GROUNDWATER FLOW AND RADIONUCLIDE TRANSPORT IN CRYSTALLINE BASEMENT USING FEFLOW 5.0  

E-Print Network (OSTI)

Abstract. The strategy of radioactive waste management of Lithuania provides for evaluating the possibilities of disposal of spent nuclear fuel and long-lived radioactive waste originated from Ignalina NPP in deep geological formations. The initial studies performed in Lithuania during 20012004 focused on screening of all potentially prospective geological formations as host formations. Since most information is available on crystalline basement, this formation was selected for the model case studies. Taking into account the assumptions (canister defect scenario proposed by Swedish experts and evaluated by LEI experts), groundwater flow and radionuclide (iodine-129 as mobile and long-lived one) transport modelling using computer code FEFLOW was performed according to geosphere conditions and parameters characteristic of the southern part of Lithuania (0,80,60,52 km far-field block). The upward groundwater flow through defected canister located in tectonically damaged zone was simulated. The main results of calculations are the following: in the case of upward groundwater flow, the maximum I-129 volumetric activity in single tectonic fracture above defected canister will not exceed 1 Bq/l, and in the active water exchange zone, it is close to 10-2 Bq/l. These figures show that doses obtained by human recipient via aquatic pathway should be below the dose constraint (0,2 mSv/y). More complicated scenarios and assumptions should be investigated in future studies.

Vaidot? Jakimavi?i?t?-maselien?; Jonas Maeika; Rimantas Petroius

2006-01-01T23:59:59.000Z

428

Catalysis and Reactivity  

NLE Websites -- All DOE Office Websites (Extended Search)

understanding of basic principles of surface reactivity and its control by surface modification, on identification of active sites and full characterization of their electronic...

429

Benchmark studies of the Bending Corrected Rotating Linear Model (BCRLM) reactive scattering code: Implications for accurate quantum calculations  

SciTech Connect

The Bending Corrected Rotating Linear Model (BCRLM), developed by Hayes and Walker, is a simple approximation to the true multidimensional scattering problem for reaction of the type: A + BC {yields} AB + C. While the BCRLM method is simpler than methods designed to obtain accurate three dimensional quantum scattering results, this turns out to be a major advantage in terms of our benchmarking studies. The computer code used to obtain BCRLM scattering results is written for the most part in standard FORTRAN and has been reported to several scalar, vector, and parallel architecture computers including the IBM 3090-600J, the Cray XMP and YMP, the Ardent Titan, IBM RISC System/6000, Convex C-1 and the MIPS 2000. Benchmark results will be reported for each of these machines with an emphasis on comparing the scalar, vector, and parallel performance for the standard code with minimum modifications. Detailed analysis of the mapping of the BCRLM approach onto both shared and distributed memory parallel architecture machines indicates the importance of introducing several key changes in the basic strategy and algorithums used to calculate scattering results. This analysis of the BCRLM approach provides some insights into optimal strategies for mapping three dimensional quantum scattering methods, such as the Parker-Pack method, onto shared or distributed memory parallel computers.

Hayes, E.F.; Darakjian, Z. (Rice Univ., Houston, TX (USA). Dept. of Chemistry); Walker, R.B. (Los Alamos National Lab., NM (USA))

1990-01-01T23:59:59.000Z

430

Gold nanoparticle-catalyzed reduction in a model system: Quantitative determination of reactive heterogeneity of a supported nanoparticle surface  

Science Conference Proceedings (OSTI)

Kinetic poisoning experiments employing organic ligands were conducted using a gold nanoparticlecatalyzed reaction consisting of the reduction of resazurin to resorufin. The kinetic contributions of three distinct types of sites along with the number density of each of these site types during reaction were determined. The calculated number densities of each of the three types of sites, hypothesized to be corners, edges, and terraces, correlates well with atomic-resolution micrographs of the supported gold nanoparticles, obtained using aberration-corrected transmission electron microscopy and with predictions based on geometric models of idealized gold nanoparticles. The most active sites comprising 1% of the surface atoms exhibit at least 30% of the total activity of the catalyst for resazurin reduction. The selective mechanical blocking of surface sites on nanoparticles, particularly undercoordinated sites, paves the way for novel approaches utilizing organic ligands to quantify the activity of different active sites and control catalysis on metal surfaces. This work was supported in part by the Laboratory Directed Research and Development program at the Pacific Northwest National Laboratory (PNNL). The aberration-corrected electron microscopy was performed in the William R. Wiley Environmental Molecular Sciences Laboratory, a U.S. Department of Energy (DOE) national scientific user facility located at PNNL and funded by BER. PNNL is operated by Battelle for the U.S. DOE under contract DE-AC05-76RL01830.

Nigra, Michael M.; Arslan, Ilke; Katz, Alexander

2012-11-01T23:59:59.000Z

431

Modules based on the geochemical model PHREEQC for use in scripting and programming languages  

Science Conference Proceedings (OSTI)

The geochemical model PHREEQC is capable of simulating a wide range of equilibrium reactions between water and minerals, ion exchangers, surface complexes, solid solutions, and gases. It also has a general kinetic formulation that allows modeling of ... Keywords: C, C++, COM, Component object model, Fortran, Geochemical modeling, PHREEQC, Reactive-transport modeling

Scott R. Charlton; David L. Parkhurst

2011-10-01T23:59:59.000Z

432

Effect of turbulent transport models and grid spacing on pans calculations of a lid-driven cavity  

E-Print Network (OSTI)

The three-dimensional lid-driven cavity flow is investigated at Reynolds Number(Re)=10,000 for a wide range of spanwise-aspect ratios of 3:1:1, 0.5:1:1, and 1:1:1 using the Partially Averaged Navier-Stokes(PANS) turbulence closure model. The PANS turbulence model is a variable resolution turbulence closure model, where the unresolved-to-total ratios of kinetic energy (fk) and dissipation (fe), serve as resolution control parameters. This study focuses on two main aspects of PANS: (i) the evaluation of Turbulent transport models and (ii) the effect of grid spacing on accuracy of the numerical solution. PANS calculations are tested against LES and experimental results of Jordan (1994), in terms of both qualitative and quantitative quantities. The main coclusions are are: (i) for a given fk value, the Zero-Transport model is superior to the Maximum-Transport model for unresolved dissipation, (ii) both models are adequate for unresolved kinetic energy, and (iii) for a given grid size, the results depend heavily on grid spacing especially for larger fk values.

Murthi, Aditya

2004-08-01T23:59:59.000Z

433

Unstructured finite volume discretisation of bed friction and convective flux in solute transport models linked to the shallow water equations  

Science Conference Proceedings (OSTI)

The finite volume discretisation of the shallow water equations has been the subject of many previous studies, most of which deal with a well-balanced conservative discretisation of the convective flux and bathymetry. However, the bed friction discretisation ... Keywords: Bed friction, Depth averaged models, Finite volume method, High order schemes, Scalar transport, Shallow water equations, Unstructured mesh

L. Cea; M. E. Vzquez-Cendn

2012-04-01T23:59:59.000Z

434

Evaluation of the integrated application of intelligent transportation system technologies using stochastic incident generation and resolution modeling  

Science Conference Proceedings (OSTI)

This paper presents the use of the microscopic vehicle traffic simulation software PARAMICS to evaluate different incident management implementation alternatives in South Carolina. This study customized the simulation model for random spatial and temporal ... Keywords: freeway service patrol, intelligent transportation systems, traffic incident management, traffic simulation

Yongchang Ma; Ryan Fries; Mashrur Chowdhury; Imran Inamdar

2012-01-01T23:59:59.000Z

435

Comparison of Average Transport and Dispersion Among a Gaussian Model, a Two-Dimensional Model and a Three-Dimensional Model  

Science Conference Proceedings (OSTI)

The Nuclear Regulatory Commission uses MACCS2 (MELCOR Accident Consequence Code System, Version 2) for regulatory purposes such as planning for emergencies and cost-benefit analyses. MACCS2 uses a straight-line Gaussian model for atmospheric transport and dispersion. This model has been criticized as being overly simplistic, although only expected values of metrics of interest are used in the regulatory arena. To test the assumption that averaging numerous weather results adequately compensates for the loss of structure in the meteorology that occurs away from the point of release, average MACCS2 results have been compared with average results from a state-of-the-art, 3-dimensional LODI (Lagrangian Operational Dispersion Integrator)/ADAPT (Atmospheric Data Assimilation and Parameterization Technique) and a Lagrangian trajectory, Gaussian puff transport and dispersion model from RASCAL (Radiological Assessment System for consequence Analysis). The weather sample included 610 weather trials representing conditions for a hypothetical release at the Central Facility of the Department of Energy's Atmospheric Radiation Measurement site. The values compared were average ground concentrations and average surface-level air concentrations at several distances out to 100 miles (160.9 km) from the assumed release site.

Mitchell, J A; Molenkamp, C R; Bixler, N E; Morrow, C W; Ramsdell, Jr., J V

2004-05-10T23:59:59.000Z

436

Evaluation of the existing performance models used for pavement management by the Texas Department of Transportation  

E-Print Network (OSTI)

The pavement management information system (PMIS) and hics. the flexible pavement design software, FPS-19, used by the Texas Department of Transportation (TxDOT) for pavement management at network and project level respectively, generally do not give the same answer when the same set of data are used. This thesis is a part of the study to develop an approach for integrating pavement management systems at the two levels. The objective of the study is to identify which performance models were working satisfactorily and which needed to be modified. The performance models for ride quality (serviceability index for FPS-19), shallow rutting, deep rutting, and alligator cracking, which are the fundamental performance measures of the flexible pavements, were selected for evaluation. From the family of flexible pavements, the newly constructed pavements with untreated base were considered in the evaluation. A sensitivity analysis was performed to determine the relative importance of the input variables to FPS-I9 program. To reduce the number of problems to a manageable size, a one factor at a time approach was used. The F-statistics corresponding to the relevant input variables were used to determine the ranks. It was found that reliability level is the most important factor in FPS-19, followed by twenty-year projected axle repetition (ESAL). A research database was created by extracting data from the Long Term Pavement Performance (LTPP) database for pavement sections in Texas. A11 data items except rutting data were extracted using the software, Database 97. Rutting data was obtained from the LTPP regional office. Data from sixteen pavement sections were available for the evaluation. El