Coupling of transport and geochemical models
International Nuclear Information System (INIS)
Noy, D.J.
1986-01-01
This report considers mass transport in the far-field of a radioactive waste repository, and detailed geochemical modelling of the ground-water in the near-field. A parallel approach to this problem of coupling transport and geochemical codes is the subject of another CEC report (ref. EUR 10226). Both studies were carried out in the framework of the CEC project MIRAGE. (Migration of radionuclides in the geosphere)
Coupling of transport and geochemical models
International Nuclear Information System (INIS)
Noy, D.J.
1985-01-01
This contract stipulated separate pieces of work to consider mass transport in the far-field of a repository, and more detailed geochemical modelling of the groundwater in the near-field. It was envisaged that the far-field problem would be tackled by numerical solutions to the classical advection-diffusion equation obtained by the finite element method. For the near-field problem the feasibility of coupling existing geochemical equilibrium codes to the three dimensional groundwater flow codes was to be investigated. This report is divided into two sections with one part devoted to each aspect of this contract. (author)
Coupled models in porous media: reactive transport and fractures
International Nuclear Information System (INIS)
Amir, L.
2008-12-01
This thesis deals with numerical simulation of coupled models for flow and transport in porous media. We present a new method for coupling chemical reactions and transport by using a Newton-Krylov method, and we also present a model of flow in fractured media, based on a domain decomposition method that takes into account the case of intersecting fractures. This study is composed of three parts: the first part contains an analysis, and implementation, of various numerical methods for discretizing advection-diffusion problems, in particular by using operator splitting methods. The second part is concerned with a fully coupled method for modeling transport and chemistry problems. The coupled transport-chemistry model is described, after discretization in time, by a system of nonlinear equations. The size of the system, namely the number of grid points times the number a chemical species, precludes a direct solution of the linear system. To alleviate this difficulty, we solve the system by a Newton-Krylov method, so as to avoid forming and factoring the Jacobian matrix. In the last part, we present a model of flow in 3D for intersecting fractures, by using a domain decomposition method. The fractures are treated as interfaces between sub-domains. We show existence and uniqueness of the solution, and we validate the model by numerical tests. (author)
Modular coupling of transport and chemistry: theory and model applications
International Nuclear Information System (INIS)
Pfingsten, W.
1994-06-01
For the description of complex processes in the near-field of a radioactive waste repository, the coupling of transport and chemistry is necessary. A reason for the relatively minor use of coupled codes in this area is the high amount of computer time and storage capacity necessary for calculations by conventional codes, and lack of available data. The simple application of the sequentially coupled code MCOTAC, which couples one-dimensional advective, dispersive and diffusive transport with chemical equilibrium complexation and precipitation/dissolution reactions in a porous medium, shows some promising features with respect to applicability to relevant problems. Transport, described by a random walk of multi-species particles, and chemical equilibrium calculations are solved separately, coupled only by an exchange term to ensure mass conservation. The modular-structured code was applied to three problems: a) incongruent dissolution of hydrated silicate gels, b) dissolution of portlandite and c) calcite dissolution and hypothetical dolomite precipitation. This allows for a comparison with other codes and their applications. The incongruent dissolution of cement phases, important for degradation of cementitious materials in a repository, can be included in the model without the problems which occur with a directly coupled code. The handling of a sharp multi-mineral front system showed a much faster calculation time compared to a directly coupled code application. Altogether, the results are in good agreement with other code calculations. Hence, the chosen modular concept of MCOTAC is more open to an easy extension of the code to include additional processes like sorption, kinetically controlled processes, transport in two or three spatial dimensions, and adaptation to new developments in computing (hardware and software), an important factor for applicability. (author) figs., tabs., refs
Coupling of Groundwater Transport and Plant Uptake Models
DEFF Research Database (Denmark)
Rein, Arno; Bauer-Gottwein, Peter; Trapp, Stefan
2010-01-01
Plants significantly influence contaminant transport and fate. Important processes are uptake of soil and groundwater contaminants, as well as biodegradation in plants and their root zones. Models for the prediction of chemical uptake into plants are required for the setup of mass balances...... in environmental systems at different scale. Feedback mechanisms between plants and hydrological systems can play an important role, however having received little attention to date. Here, a new model concept for dynamic plant uptake models applying analytical matrix solutions is presented, which can be coupled...... to groundwater transport simulation tools. Exemplary simulations of plant uptake were carried out, in order to estimate concentrations in the soilplant- air system and the influence of plants on contaminant mass fluxes from soil to groundwater....
Cellular automaton model of coupled mass transport and chemical reactions
International Nuclear Information System (INIS)
Karapiperis, T.
1994-01-01
Mass transport, coupled with chemical reactions, is modelled as a cellular automaton in which solute molecules perform a random walk on a lattice and react according to a local probabilistic rule. Assuming molecular chaos and a smooth density function, we obtain the standard reaction-transport equations in the continuum limit. The model is applied to the reactions a + b ↔c and a + b →c, where we observe interesting macroscopic effects resulting from microscopic fluctuations and spatial correlations between molecules. We also simulate autocatalytic reaction schemes displaying spontaneous formation of spatial concentration patterns. Finally, we propose and discuss the limitations of a simple model for mineral-solute interaction. (author) 5 figs., 20 refs
Coupled transport/hyperelastic model for nastic materials
Homison, Chris; Weiland, Lisa M.
2006-03-01
Nastic materials are high energy density active materials that mimic processes used in the plant kingdom to produce large deformations through the conversion of chemical energy. These materials utilize the controlled transport of charge and fluid across a selectively-permeable membrane to achieve bulk deformation in a process referred to in the plant kingdom as nastic movements. The nastic material being developed consists of synthetic membranes containing biological ion pumps, ion channels, and ion exchangers surrounding fluid-filled cavities embedded within a polymer matrix. In this paper the formulation of a biological transport model and its coupling with a hyperelastic finite element model of the polymer matrix is discussed. The transport model includes contributions from ion pumps, ion exchangers, and solvent flux. This work will form the basis for a feedback loop in material synthesis efforts. The goal of these studies is to determine the relative importance of the various parameters associated with both the polymer matrix and the biological transport components.
Coupled Modeling of Rhizosphere and Reactive Transport Processes
Roque-Malo, S.; Kumar, P.
2017-12-01
The rhizosphere, as a bio-diverse plant root-soil interface, hosts many hydrologic and biochemical processes, including nutrient cycling, hydraulic redistribution, and soil carbon dynamics among others. The biogeochemical function of root networks, including the facilitation of nutrient cycling through absorption and rhizodeposition, interaction with micro-organisms and fungi, contribution to biomass, etc., plays an important role in myriad Critical Zone processes. Despite this knowledge, the role of the rhizosphere on watershed-scale ecohydrologic functions in the Critical Zone has not been fully characterized, and specifically, the extensive capabilities of reactive transport models (RTMs) have not been applied to these hydrobiogeochemical dynamics. This study uniquely links rhizospheric processes with reactive transport modeling to couple soil biogeochemistry, biological processes, hydrologic flow, hydraulic redistribution, and vegetation dynamics. Key factors in the novel modeling approach are: (i) bi-directional effects of root-soil interaction, such as simultaneous root exudation and nutrient absorption; (ii) multi-state biomass fractions in soil (i.e. living, dormant, and dead biological and root materials); (iii) expression of three-dimensional fluxes to represent both vertical and lateral interconnected flows and processes; and (iv) the potential to include the influence of non-stationary external forcing and climatic factors. We anticipate that the resulting model will demonstrate the extensive effects of plant root dynamics on ecohydrologic functions at the watershed scale and will ultimately contribute to a better characterization of efflux from both agricultural and natural systems.
Tsai, C. H.; Yeh, G. T.
2015-12-01
In this investigation, a coupled model of multiphase flow, reactive biogeochemical transport, thermal transport and geo-mechanics in subsurface media is presented. It iteratively solves the mass conservation equation for fluid flow, thermal transport equation for temperature, reactive biogeochemical transport equations for concentration distributions, and solid momentum equation for displacement with successive linearization algorithm. With species-based equations of state, density of a phase in the system is obtained by summing up concentrations of all species. This circumvents the problem of having to use empirical functions. Moreover, reaction rates of all species are incorporated in mass conservation equation for fluid flow. Formation enthalpy of all species is included in the law of energy conservation as a source-sink term. Finite element methods are used to discretize the governing equations. Numerical experiments are presented to examine the accuracy and robustness of the proposed model. The results demonstrate the feasibility and capability of present model in subsurface media.
A Coupled Chemical and Mass Transport Model for Concrete Durability
DEFF Research Database (Denmark)
Jensen, Mads Mønster; Johannesson, Björn; Geiker, Mette Rica
2012-01-01
In this paper a general continuum theory is used to evaluate the service life of cement based materials, in terms of mass transport processes and chemical degradation of the solid matrix. The model established is a reactive mass transport model, based on an extended version of the Poisson-Nernst-...
Patel, R.A.; Perko, J.; Jaques, D.; De Schutter, G.; Ye, G.; Van Breugel, K.
2013-01-01
A Lattice Boltzmann (LB) based reactive transport model intended to capture reactions and solid phase changes occurring at the pore scale is presented. The proposed approach uses LB method to compute multi component mass transport. The LB multi-component transport model is then coupled with the
Edge and coupled core-edge transport modelling in tokamaks
International Nuclear Information System (INIS)
Lodestro, L.L.; Casper, T.A.; Cohen, R.H.
2001-01-01
Recent advances in the theory and modelling of tokamak edge, scrape-off-layer (SOL) and divertor plasmas are described. The effects of the poloidal ExB drift on inner/outer divertor-plate asymmetries within a 1D analysis are shown to be in good agreement with experimental trends; above a critical v ExB, the model predicts transitions to supersonic SOL flow at the inboard midplane. 2D simulations show the importance of ExB flow in the private-flux region and of ∇ B-drifts. A theory of rough plasma-facing surfaces is given, predicting modifications to the SOL plasma. The parametric dependence of detached-plasma states in slab geometry has been explored; with sufficient pumping, the location of the ionization front can be controlled; otherwise only fronts near the plate or the X-point are stable. Studies with a more accurate Monte-Carlo neutrals model and a detailed non-LTE radiation-transport code indicate various effects are important for quantitative modelling. Detailed simulations of the DIII-D core and edge are presented; impurity and plasma flow are discussed and shown to be well modelled with UEDGE. (author)
Edge and coupled core/edge transport modelling in tokamaks
International Nuclear Information System (INIS)
Lodestro, L.L.; Casper, T.A.; Cohen, R.H.
1999-01-01
Recent advances in the theory and modelling of tokamak edge, scrape-off-layer (SOL) and divertor plasmas are described. The effects of the poloidal E x B drift on inner/outer divertor-plate asymmetries within a 1D analysis are shown to be in good agreement with experimental trends; above a critical v ExB , the model predicts transitions to supersonic flow at the inboard midplane. 2D simulations show the importance of E x B flow in the private-flux region and of ∇ B-drifts. A theory of rough plasma-facing surfaces is given, predicting modifications to the SOL plasma. The parametric dependence of detached-plasma states in slab geometry has been explored; with sufficient pumping, the location of the ionization front can be controlled; otherwise only fronts near the plate or the X-point are stable. Studies with a more accurate Monte-Carlo neutrals model and a detailed non-LTE radiation-transport code indicate various effects are important for quantitative modelling. Detailed simulations of the DIII-D core and edge are presented; impurity and plasma flow are discussed and shown to be well modelled with UEDGE. (author)
Geometry and transport in a model of two coupled quadratic nonlinear waveguides
DEFF Research Database (Denmark)
Stirling, James R.; Bang, Ole; Christiansen, Peter Leth
2008-01-01
This paper applies geometric methods developed to understand chaos and transport in Hamiltonian systems to the study of power distribution in nonlinear waveguide arrays. The specific case of two linearly coupled X(2) waveguides is modeled and analyzed in terms of transport and geometry in the pha...
Numerical modeling of coupled water flow and heat transport in soil and snow
Thijs J. Kelleners; Jeremy Koonce; Rose Shillito; Jelle Dijkema; Markus Berli; Michael H. Young; John M. Frank; William Massman
2016-01-01
A one-dimensional vertical numerical model for coupled water flow and heat transport in soil and snow was modified to include all three phases of water: vapor, liquid, and ice. The top boundary condition in the model is driven by incoming precipitation and the surface energy balance. The model was applied to three different terrestrial systems: A warm desert bare...
A Coupled Chemical and Mass Transport Model for Concrete Durability
DEFF Research Database (Denmark)
Jensen, Mads Mønster; Johannesson, Björn; Geiker, Mette Rica
2012-01-01
by the rate of mass transport only. A consequence of the source or sink term, is the assumption that equilibrium is reached instantaneously in each time step considered. Some numerical problems was found, where the residual requirements for the chemical equilibrium was not reached. Small imbalances, in e...
DEFF Research Database (Denmark)
Larsen, Erik Hviid; Sørensen, Jakob Balslev; Sørensen, Jens Nørkær
2000-01-01
A mathematical model of an absorbing leaky epithelium is developed for analysis of solute coupled water transport. The non-charged driving solute diffuses into cells and is pumped from cells into the lateral intercellular space (lis). All membranes contain water channels with the solute passing...... increases with hydraulic conductance of the pathway carrying water from mucosal solution into lis. Uphill water transport is accomplished, but with high hydraulic conductance of cell membranes strength of transport is obscured by water flow through cells. Anomalous solvent drag occurs when back flux...
Zegers Risopatron, G., Sr.; Navarro, L.; Montserrat, S., Sr.; McPhee, J. P.; Niño, Y.
2017-12-01
The geochemistry of water and sediments, coupled with hydrodynamic transport in mountainous channels, is of particular interest in central Chilean Andes due to natural occurrence of acid waters. In this paper, we present a coupled transport and geochemical model to estimate and understand transport processes and fate of minerals at the Yerba Loca Basin, located near Santiago, Chile. In the upper zone, water presentes low pH ( 3) and high concentrations of iron, aluminum, copper, manganese and zinc. Acidity and minerals are the consequence of water-rock interactions in hydrothermal alteration zones, rich in sulphides and sulphates, covered by seasonal snow and glaciers. Downstream, as a consequence of neutral to alkaline lateral water contributions (pH >7) along the river, pH increases and concentration of solutes decreases. The mineral transport model has three components: (i) a hydrodynamic model, where we use HEC-RAS to solve 1D Saint-Venant equations, (ii) a sediment transport model to estimate erosion and sedimentation rates, which quantify minerals transference between water and riverbed and (iii) a solute transport model, based on the 1D OTIS model which takes into account the temporal delay in solutes transport that typically is observed in natural channels (transient storage). Hydrochemistry is solved using PHREEQC, a software for speciation and batch reaction. Our results show that correlation between mineral precipitation and dissolution according to pH values changes along the river. Based on pH measurements (and according to literature) we inferred that main minerals in the water system are brochantite, ferrihydrite, hydrobasaluminite and schwertmannite. Results show that our model can predict the transport and fate of minerals and metals in the Yerba Loca Basin. Mineral dissolution and precipitation process occur for limited ranges of pH values. When pH values are increased, iron minerals (schwertmannite) are the first to precipitate ( 2.5
An analytical model for predicting transport in a coupled vadose/phreatic system
International Nuclear Information System (INIS)
Tomasko, D.
1997-05-01
A simple analytical model is presented for predicting the transport of a contaminant in both the unsaturated (vadose) and saturated (phreatic) zones following a surficial spill. The model incorporates advection, dispersion, adsorption, and first-order decay in both zones and couples the transport processes at the water table. The governing equation is solved by using the method of Laplace transforms, with numerical inversion of the Laplace space equation for concentration. Because of the complexity of the functional form for the Laplace space solution, a numerical methodology using the real and imaginary parts of a Fourier series was implemented. To reduce conservatism in the model, dilution at the water table was also included. Verification of the model is demonstrated by its ability to reproduce the source history at the surface and to replicate appropriate one-dimensional transport through either the vadose or phreatic zone. Because of its simplicity and lack of detailed input data requirements, the model is recommended for scoping calculations
A turbulent transport network model in MULTIFLUX coupled with TOUGH2
International Nuclear Information System (INIS)
Danko, G.; Bahrami, D.; Birkholzer, J.T.
2011-01-01
A new numerical method is described for the fully iterated, conjugate solution of two discrete submodels, involving (a) a transport network model for heat, moisture, and airflows in a high-permeability, air-filled cavity; and (b) a variably saturated fractured porous medium. The transport network submodel is an integrated-parameter, computational fluid dynamics solver, describing the thermal-hydrologic transport processes in the flow channel system of the cavity with laminar or turbulent flow and convective heat and mass transport, using MULTIFLUX. The porous medium submodel, using TOUGH2, is a solver for the heat and mass transport in the fractured rock mass. The new model solution extends the application fields of TOUGH2 by integrating it with turbulent flow and transport in a discrete flow network system. We present demonstrational results for a nuclear waste repository application at Yucca Mountain with the most realistic model assumptions and input parameters including the geometrical layout of the nuclear spent fuel and waste with variable heat load for the individual containers. The MULTIFLUX and TOUGH2 model elements are fully iterated, applying a programmed reprocessing of the Numerical Transport Code Functionalization model-element in an automated Outside Balance Iteration loop. The natural, convective airflow field and the heat and mass transport in a representative emplacement drift during postclosure are explicitly solved in the new model. The results demonstrate that the direction and magnitude of the air circulation patterns and all transport modes are strongly affected by the heat and moisture transport processes in the surrounding rock, justifying the need for a coupled, fully iterated model solution such as the one presented in the paper.
Experimental and modeling analysis of coupled non-Fickian transport and sorption in natural soils.
Rubin, Shira; Dror, Ishai; Berkowitz, Brian
2012-05-01
We present experimental breakthrough curve (BTC) data and a modeling investigation of conservative and sorbing tracer transport in natural soils. By analyzing the data using the continuous time random walk (CTRW) model, we probe the traditional approach of using conservative tracer model parameters as a basis for quantifying the transport of sorbing solutes in the same domain when non-Fickian transport is present. Many known contaminants in groundwater are sorbed to the host solid porous medium, to varying extents, while being transported; this enhances the long tailing of BTCs which often already occurs because of the inherent non-Fickian nature of the transport. The CTRW framework has been shown to account very well for non-Fickian conservative (nonsorbing) transport. Here, we examine two BTC data sets in laboratory columns packed with natural soils; the first (previously analyzed by Mao and Ren (2004)) comprises transport of (conservative) bromide and (sorbing) atrazine tracers, while the second presents new data with bromide and tribromoneopentyl alcohol (TBNPA), a key flame retardant, as a sorbing solute. TBNPA has received little attention in the past, and is shown to be sorbed onto Bet Dagan soil in a nonlinear manner. We find that the transport behavior of bromide is non-Fickian in all cases, which is caused by the heterogeneity of the soil. Comparative model analysis of the non-Fickian BTCs of the conservative, and sorbing tracers and examination of the fitting parameters, exemplify the coupling between transport and adsorption/desorption processes. The difference in transport parameters used to match the conservative and sorbing data sets shows that conservative tracer parameters (average velocity and dispersion coefficient) are not valid for the transport of reactive tracers. Copyright © 2012 Elsevier B.V. All rights reserved.
Hydro-geochemistry: coupling chemical reactors with a particle-transport model
International Nuclear Information System (INIS)
Sauty, J.P.; Fabriol, R.
1993-01-01
Pollutant migration in groundwater and ore deposition have in common that they depend upon mechanisms coupling fluid flow and the chemical reactions between dissolved species and the solid matrix. The use of coupled models is indispensable for understanding and predicting such mechanisms. To this end, an original coupling method is presented between chemical reactors, custom-built with the help of a simulation generator, and a particle-transport model. After discussion of the principles and techniques that were called upon, two applications are presented. The first consists in a verification of the program compared to an exact theoretical solution defined as part of the international CHEMVAL rest; the second validates the program by simulating the experimental results obtained by percolation through a sandstone column. (authors). 21 refs., 6 figs
Modeling the coupled mechanics, transport, and growth processes in collagen tissues.
Energy Technology Data Exchange (ETDEWEB)
Holdych, David J.; Nguyen, Thao D.; Klein, Patrick A.; in' t Veld, Pieter J.; Stevens, Mark Jackson
2006-11-01
The purpose of this project is to develop tools to model and simulate the processes of self-assembly and growth in biological systems from the molecular to the continuum length scales. The model biological system chosen for the study is the tendon fiber which is composed mainly of Type I collagen fibrils. The macroscopic processes of self-assembly and growth at the fiber scale arise from microscopic processes at the fibrillar and molecular length scales. At these nano-scopic length scales, we employed molecular modeling and simulation method to characterize the mechanical behavior and stability of the collagen triple helix and the collagen fibril. To obtain the physical parameters governing mass transport in the tendon fiber we performed direct numerical simulations of fluid flow and solute transport through an idealized fibrillar microstructure. At the continuum scale, we developed a mixture theory approach for modeling the coupled processes of mechanical deformation, transport, and species inter-conversion involved in growth. In the mixture theory approach, the microstructure of the tissue is represented by the species concentration and transport and material parameters, obtained from fibril and molecular scale calculations, while the mechanical deformation, transport, and growth processes are governed by balance laws and constitutive relations developed within a thermodynamically consistent framework.
Vande Geest, Jonathan P; Simon, B R; Rigby, Paul H; Newberg, Tyler P
2011-04-01
Finite element models (FEMs) including characteristic large deformations in highly nonlinear materials (hyperelasticity and coupled diffusive/convective transport of neutral mobile species) will allow quantitative study of in vivo tissues. Such FEMs will provide basic understanding of normal and pathological tissue responses and lead to optimization of local drug delivery strategies. We present a coupled porohyperelastic mass transport (PHEXPT) finite element approach developed using a commercially available ABAQUS finite element software. The PHEXPT transient simulations are based on sequential solution of the porohyperelastic (PHE) and mass transport (XPT) problems where an Eulerian PHE FEM is coupled to a Lagrangian XPT FEM using a custom-written FORTRAN program. The PHEXPT theoretical background is derived in the context of porous media transport theory and extended to ABAQUS finite element formulations. The essential assumptions needed in order to use ABAQUS are clearly identified in the derivation. Representative benchmark finite element simulations are provided along with analytical solutions (when appropriate). These simulations demonstrate the differences in transient and steady state responses including finite deformations, total stress, fluid pressure, relative fluid, and mobile species flux. A detailed description of important model considerations (e.g., material property functions and jump discontinuities at material interfaces) is also presented in the context of finite deformations. The ABAQUS-based PHEXPT approach enables the use of the available ABAQUS capabilities (interactive FEM mesh generation, finite element libraries, nonlinear material laws, pre- and postprocessing, etc.). PHEXPT FEMs can be used to simulate the transport of a relatively large neutral species (negligible osmotic fluid flux) in highly deformable hydrated soft tissues and tissue-engineered materials.
Coupled hydrogeological and reactive transport modelling of the Simpevarp area (Sweden)
International Nuclear Information System (INIS)
Molinero, Jorge; Raposo, Juan R.; Galindez, Juan M.; Arcos, David; Guimera, Jordi
2008-01-01
The Simpevarp area is one of the alternative sites being considered for the deep geological disposal of high level radioactive waste in Sweden. In this paper, a coupled regional groundwater flow and reactive solute transport model of the Simpevarp area is presented that integrates current hydrogeological and hydrochemical data of the area. The model simulates the current hydrochemical pattern of the groundwater system in the area. To that aim, a conceptual hydrochemical model was developed in order to represent the dominant chemical processes. Groundwater flow conditions were reproduced by taking into account fluid-density-dependent groundwater flow and regional hydrogeologic boundary conditions. Reactive solute transport calculations were performed on the basis of the velocity field so obtained. The model was calibrated and sensitivity analyses were carried out in order to investigate the effects of heterogeneities of hydraulic conductivity in the subsurface medium. Results provided by the reactive transport model are in good agreement with much of the measured hydrochemical data. This paper emphasizes the appropriateness of the use of reactive solute transport models when water-rock interaction reactions are involved, and demonstrates what powerful tools they are for the interpretation of hydrogeological and hydrochemical data from site geological repository characterization programs, by providing a qualitative framework for data analysis and testing of conceptual assumptions in a process-oriented approach
International Nuclear Information System (INIS)
Liu, X.; Ortoleva, P.
1996-01-01
The use of reaction-transport modeling for reservoir assessment and management in the context of deep well waste injection is evaluated. The study is based on CIRF.A (Chemical Interaction of Rock and Fluid), a fully coupled multiphase flow, contaminant transport, and fluid and mineral reaction model. Although SWIFT (Sandia Waste-Isolation Flow and Transport Model) is often the numerical model of choice, it can not account for chemical reactions involving rock, wastes, and formation fluids and their effects on contaminant transport, rock permeability and porosity, and the integrity of the reservoir and confining units. CIRF.A can simulate all these processes. Two field cases of waste injection were simulated by CIRF.A. Both observation data and simulation results show mineral precipitation in one case and rock dissolution in another case. Precipitation and dissolution change rock porosity and permeability, and hence the pattern of fluid migration. The model is shown to be invaluable in analyzing near borehole and reservoir-scale effects during waste injection and predicting the 10,000 year fate of the waste plume. The benefits of using underpressured compartments as waste repositories were also demonstrated by CIRF.A simulations
Chua, V. P.
2015-12-01
Intensive agricultural, economic and industrial activities in Singapore and Malaysia have made our coastal areas under high risk of water pollution. A coupled ocean-hydrologic model is employed to perform three-dimensional simulations of flow and pollutant transport in Singapore coastal waters. The hydrologic SWAT model is coupled with the coastal ocean SUNTANS model by outputting streamflow and pollutant concentrations from the SWAT model and using them as inputs for the SUNTANS model at common boundary points. The coupled model is calibrated with observed sea surface elevations and velocities, and high correlation coefficients that exceed 0.97 and 0.91 are found for sea surface elevations and velocities, respectively. The pollutants are modeled as Gaussian passive tracers, and are released at five upstream locations in Singapore coastal waters. During the Northeast monsoon, pollutants released in Source 1 (Johor River), Source 2 (Tiram River), Source 3 (Layang River) and Source 4 (Layau River) enter the Singapore Strait after 4 days of release and reach Sentosa Island within 9 days. Meanwhile, pollutants released in Source 5 (Kallang River) reach Sentosa Island after 4 days. During the Southwest monsoon, the dispersion time is roughly doubled, with pollutants from Sources 1 - 4 entering the Singapore Strait only after 12 days of release due to weak currents.
A time-dependent neutron transport model and its coupling to thermal-hydraulics
International Nuclear Information System (INIS)
Pautz, A.
2001-01-01
A new neutron transport code for time-dependent analyses of nuclear systems has been developed. The code system is based on the well-known Discrete Ordinates code DORT, which solves the steady-state neutron/photon transport equation in two dimensions for an arbitrary number of energy groups and the most common regular geometries. For the implementation of time-dependence a fully implicit first-order scheme was employed to minimize errors due to temporal discretization. This requires various modifications to the transport equation as well as the extensive use of elaborated acceleration mechanisms. The convergence criteria for fluxes, fission rates etc. had to be strongly tightened to ensure the reliability of results. To perform coupled analyses, an interface to the GRS system code ATHLET has been developed. The nodal power densities from the neutron transport code are passed to ATHLET to calculate thermal-hydraulic system parameters, e.g. fuel and coolant temperatures. These are in turn used to generate appropriate nuclear cross sections by interpolation of pre-calculated data sets for each time step. Finally, to demonstrate the transient capabilities of the coupled code system, the research reactor FRM-II has been analysed. Several design basis accidents were modelled, like the loss of off site power, loss of secondary heat sink and unintended control rod withdrawal. (author)
Dual states estimation of a subsurface flow-transport coupled model using ensemble Kalman filtering
El Gharamti, Mohamad
2013-10-01
Modeling the spread of subsurface contaminants requires coupling a groundwater flow model with a contaminant transport model. Such coupling may provide accurate estimates of future subsurface hydrologic states if essential flow and contaminant data are assimilated in the model. Assuming perfect flow, an ensemble Kalman filter (EnKF) can be used for direct data assimilation into the transport model. This is, however, a crude assumption as flow models can be subject to many sources of uncertainty. If the flow is not accurately simulated, contaminant predictions will likely be inaccurate even after successive Kalman updates of the contaminant model with the data. The problem is better handled when both flow and contaminant states are concurrently estimated using the traditional joint state augmentation approach. In this paper, we introduce a dual estimation strategy for data assimilation into a one-way coupled system by treating the flow and the contaminant models separately while intertwining a pair of distinct EnKFs, one for each model. The presented strategy only deals with the estimation of state variables but it can also be used for state and parameter estimation problems. This EnKF-based dual state-state estimation procedure presents a number of novel features: (i) it allows for simultaneous estimation of both flow and contaminant states in parallel; (ii) it provides a time consistent sequential updating scheme between the two models (first flow, then transport); (iii) it simplifies the implementation of the filtering system; and (iv) it yields more stable and accurate solutions than does the standard joint approach. We conducted synthetic numerical experiments based on various time stepping and observation strategies to evaluate the dual EnKF approach and compare its performance with the joint state augmentation approach. Experimental results show that on average, the dual strategy could reduce the estimation error of the coupled states by 15% compared with the
Energy Technology Data Exchange (ETDEWEB)
Andersson, Martin; Yuan, Jinliang; Sunden, Bengt [Department of Energy Sciences, Lund University, SE-221 00 Lund (Sweden)
2010-05-15
A literature study is performed to compile the state-of-the-art, as well as future potential, in SOFC modeling. Principles behind various transport processes such as mass, heat, momentum and charge as well as for electrochemical and internal reforming reactions are described. A deeper investigation is made to find out potentials and challenges using a multiscale approach to model solid oxide fuel cells (SOFCs) and combine the accuracy at microscale with the calculation speed at macroscale to design SOFCs, based on a clear understanding of transport phenomena, chemical reactions and functional requirements. Suitable methods are studied to model SOFCs covering various length scales. Coupling methods between different approaches and length scales by multiscale models are outlined. Multiscale modeling increases the understanding for detailed transport phenomena, and can be used to make a correct decision on the specific design and control of operating conditions. It is expected that the development and production costs will be decreased and the energy efficiency be increased (reducing running cost) as the understanding of complex physical phenomena increases. It is concluded that the connection between numerical modeling and experiments is too rare and also that material parameters in most cases are valid only for standard materials and not for the actual SOFC component microstructures. (author)
Wissmeier, L. C.; Barry, D. A.
2009-12-01
Computer simulations of water availability and quality play an important role in state-of-the-art water resources management. However, many of the most utilized software programs focus either on physical flow and transport phenomena (e.g., MODFLOW, MT3DMS, FEFLOW, HYDRUS) or on geochemical reactions (e.g., MINTEQ, PHREEQC, CHESS, ORCHESTRA). In recent years, several couplings between both genres of programs evolved in order to consider interactions between flow and biogeochemical reactivity (e.g., HP1, PHWAT). Software coupling procedures can be categorized as ‘close couplings’, where programs pass information via the memory stack at runtime, and ‘remote couplings’, where the information is exchanged at each time step via input/output files. The former generally involves modifications of software codes and therefore expert programming skills are required. We present a generic recipe for remotely coupling the PHREEQC geochemical modeling framework and flow and solute transport (FST) simulators. The iterative scheme relies on operator splitting with continuous re-initialization of PHREEQC and the FST of choice at each time step. Since PHREEQC calculates the geochemistry of aqueous solutions in contact with soil minerals, the procedure is primarily designed for couplings to FST’s for liquid phase flow in natural environments. It requires the accessibility of initial conditions and numerical parameters such as time and space discretization in the input text file for the FST and control of the FST via commands to the operating system (batch on Windows; bash/shell on Unix/Linux). The coupling procedure is based on PHREEQC’s capability to save the state of a simulation with all solid, liquid and gaseous species as a PHREEQC input file by making use of the dump file option in the TRANSPORT keyword. The output from one reaction calculation step is therefore reused as input for the following reaction step where changes in element amounts due to advection
Vuong, A-T; Rauch, A D; Wall, W A
2017-03-01
We present a computational model for the interaction of surface- and volume-bound scalar transport and reaction processes with a deformable porous medium. The application in mind is pericellular proteolysis, i.e. the dissolution of the solid phase of the extracellular matrix (ECM) as a response to the activation of certain chemical species at the cell membrane and in the vicinity of the cell. A poroelastic medium model represents the extra cellular scaffold and the interstitial fluid flow, while a surface-bound transport model accounts for the diffusion and reaction of membrane-bound chemical species. By further modelling the volume-bound transport, we consider the advection, diffusion and reaction of sequestered chemical species within the extracellular scaffold. The chemo-mechanical coupling is established by introducing a continuum formulation for the interplay of reaction rates and the mechanical state of the ECM. It is based on known experimental insights and theoretical work on the thermodynamics of porous media and degradation kinetics of collagen fibres on the one hand and a damage-like effect of the fibre dissolution on the mechanical integrity of the ECM on the other hand. The resulting system of partial differential equations is solved via the finite-element method. To the best of our knowledge, it is the first computational model including contemporaneously the coupling between (i) advection-diffusion-reaction processes, (ii) interstitial flow and deformation of a porous medium, and (iii) the chemo-mechanical interaction impelled by the dissolution of the ECM. Our numerical examples show good agreement with experimental data. Furthermore, we outline the capability of the methodology to extend existing numerical approaches towards a more comprehensive model for cellular biochemo-mechanics.
Frampton, Andrew; Destouni, Georgia
2016-04-01
In cold regions, flow in the unsaturated zone is highly dynamic with seasonal variability and changes in temperature, moisture, and heat and water fluxes, all of which affect ground freeze-thaw processes and influence transport of inert and reactive waterborne substances. In arctic permafrost environments, near-surface groundwater flow is further restricted to a relatively shallow and seasonally variable active layer, confined by perennially frozen ground below. The active layer is typically partially saturated with ice, liquid water and air, and is strongly dependent on seasonal temperature fluctuations, thermal forcing and infiltration patterns. Here there is a need for improved understanding of the mechanisms controlling subsurface solute transport in the partially saturated active layer zone. Studying solute transport in cold regions is relevant to improve the understanding of how natural and anthropogenic pollution may change as activities in arctic and sub-arctic regions increase. It is also particularly relevant for understanding how dissolved carbon is transported in coupled surface and subsurface hydrological systems under climate change, in order to better understand the permafrost-hydrological-carbon climate feedback. In this contribution subsurface solute transport under surface warming and degrading permafrost conditions is studied using a physically based model of coupled cryotic and hydrogeological flow processes combined with a particle tracking method. Changes in subsurface water flows and solute transport travel times are analysed for different modelled geological configurations during a 100-year warming period. Results show that for all simulated cases, the minimum and mean travel times increase non-linearly with warming irrespective of geological configuration and heterogeneity structure. The travel time changes are shown to depend on combined warming effects of increase in pathway length due to deepening of the active layer, reduced transport
Modeling substrate-bacteria-grazer interactions coupled to substrate transport in groundwater
Bajracharya, Bijendra M.; Lu, Chuanhe; Cirpka, Olaf A.
2014-05-01
Models of microbial dynamics coupled to solute transport in aquifers typically require the introduction of a bacterial capacity term to prevent excessive microbial growth close to substrate-injection boundaries. The factors controlling this carrying capacity, however, are not fully understood. In this study, we propose that grazers or bacteriophages may control the density of bacterial biomass in continuously fed porous media. We conceptualize the flow-through porous medium as a series of retentostats, in which the dissolved substrate is advected with water flow whereas the biomasses of bacteria and grazers are considered essentially immobile. We first model a single retentostat with Monod kinetics of bacterial growth and a second-order grazing law, which shows that the system oscillates but approaches a stable steady state with nonzero concentrations of substrate, bacteria, and grazers. The steady state concentration of the bacteria biomass is independent of the substrate concentration in the inflow. When coupling several retentostats in a series to mimic a groundwater column, the steady state bacteria concentrations thus remain at a constant level over a significant travel distance. The one-dimensional reactive transport model also accounts for substrate dispersion and a random walk of grazers influenced by the bacteria concentration. These dispersive-diffusive terms affect the oscillations until steady state is reached, but hardly the steady state value itself. We conclude that grazing, or infection by bacteriophages, is a possible explanation of the maximum biomass concentration frequently needed in bioreactive transport models. Its value depends on parameters related to the grazers or bacteriophages and is independent of bacterial growth parameters or substrate concentration, provided that there is enough substrate to sustain bacteria and grazers.
Reactive transport modeling of coupled inorganic and organic processes in groundwater
Energy Technology Data Exchange (ETDEWEB)
Brun, Adam
1997-12-31
The main goals of this project are to develop and apply a reactive transport code for simulation of coupled organic and inorganic processes in the pollution plume in the ground water down-gradient from the Vejen landfill, Denmark. The detailed field investigations in this aquifer have previously revealed a complex pattern of strongly interdependent organic and inorganic processes. These processes occur simultaneously in a flow and transport system where the mixing of reactive species is influenced by the rather complex geology in the vicinity of the landfill. The removal of organic matter is influenced by the presence of various electron acceptors that also are involved in various inorganic geochemical reactions. It was concluded from the investigations that degradation of organic matter, complexation, mineral precipitation and dissolution, ion-exchange and inorganic redox reactions, as a minimum, should be included in the formulation of the model. The coupling of the organic and inorganic processes is developed based on a literature study. All inorganic processes are as an approximation described as equilibriumm processes. The organic processes are described by a maximum degradation rate that is decreased according to the availability of the participants in the processes, the actual pH, and the presence of inhibiting species. The reactive transport code consists of three separate codes, a flow and transport code, a geochemical code, and a biodegradation code. An iterative solution scheme couples the three codes. The coupled code was successfully verified for simple problems for which analytical solutions exist. For more complex problems the code was tested on synthetic cases and expected plume behavior was successfully simulated. Application of the code to the Vejen landfill aquifer was successful to the degree that the redox zonation down-gradient from the landfill was simulated correctly and that several of the simulated plumes showed a reasonable agreement with
Tavakoli Kivi, S.; Bailey, R. T.; Gates, T. K.
2017-12-01
Salinization is one of the major concerns in irrigated agricultural fields. Increasing salinity concentrations are due principally to a high water table that results from excessive irrigation, canal seepage, and a lack of efficient drainage systems, and lead to decreasing crop yield. High groundwater salinity loading to nearby river systems also impacts downstream areas, with saline river water diverted for application on irrigated fields. To assess the different strategies for salt remediation, we present a reactive transport model (UZF-RT3D) coupled with a salinity equilibrium chemistry module for simulating the fate and transport of salt ions in a variably-saturated agricultural groundwater system. The developed model accounts not for advection, dispersion, nitrogen and sulfur cycling, oxidation-reduction, sorption, complexation, ion exchange, and precipitation/dissolution of salt minerals. The model is applied to a 500 km2 region within the Lower Arkansas River Valley (LARV) in southeastern Colorado, an area acutely affected by salinization in the past few decades. The model is tested against salt ion concentrations in the saturated zone, total dissolved solid concentrations in the unsaturated zone, and salt groundwater loading to the Arkansas River. The model now can be used to investigate salinity remediation strategies.
Coupled Fluid, Energy, and Solute Transport (CFEST) model: Formulation and user's manual
International Nuclear Information System (INIS)
Gupta, S.K.; Cole, C.R.; Kincaid, C.T.; Monti, A.M.
1987-10-01
The CFEST (Coupled Fluid, Energy, and Solute Transport) code has been developed to analyze coupled hydrologic, thermal, and solute transport processes. It treats single-pahse Darcy ground-water flow in a horizontal or vertical plane, or in fully three-dimensional space under nonisothermal conditions. The code has the capability to model discontinuous and continuous layering, time-dependent and constant sources/sinks, and transient as well as steady-stae ground-water flow. The code offers a wide choice of boundary conditions such as precsribed heads, nodal injection or withdrawal, constant or spatially varying infiltration rates, and welemental source/sink. Initial conditions for the flow analysis can be prescribed pressure or hydraulic head. The heterogeneity in aquifer permeability and porosity can be described by geologic unit or explicity for given elements. Three-dimensional elelments are generated from user-defined well logs at each surface node. To facilitate interaction between disciplines, support programs are provided to plot the finite element grid, well logs, contour maps of input and output parameters, and vertical cross sections. Ground-water travel paths and times and volumetric rates from a specified point can be determined from support programs. This report includes governing partial differential equations, finite element formulation, a use's manual, verification test examples, sample problems, and source listings. 36 refs., 121 figs., 36 tabs
A coupled model of transport-reaction-mechanics with trapping. Part I - Small strain analysis
Salvadori, A.; McMeeking, R.; Grazioli, D.; Magri, M.
2018-05-01
A fully coupled model for mass and heat transport, mechanics, and chemical reactions with trapping is proposed. It is rooted in non-equilibrium rational thermodynamics and assumes that displacements and strains are small. Balance laws for mass, linear and angular momentum, energy, and entropy are stated. Thermodynamic restrictions are identified, based on an additive strain decomposition and on the definition of the Helmholtz free energy. Constitutive theory and chemical kinetics are studied in order to finally write the governing equations for the multi-physics problem. The field equations are solved numerically with the finite element method, stemming from a three-fields variational formulation. Three case-studies on vacancies redistribution in metals, hydrogen embrittlement, and the charge-discharge of active particles in Li-ion batteries demonstrate the features and the potential of the proposed model.
Romero-Arias, J. Roberto; Hernández-Hernández, Valeria; Benítez, Mariana; Alvarez-Buylla, Elena R.; Barrio, Rafael A.
2017-03-01
Stem cells are identical in many scales, they share the same molecular composition, DNA, genes, and genetic networks, yet they should acquire different properties to form a functional tissue. Therefore, they must interact and get some external information from their environment, either spatial (dynamical fields) or temporal (lineage). In this paper we test to what extent coupled chemical and physical fields can underlie the cell's positional information during development. We choose the root apical meristem of Arabidopsis thaliana to model the emergence of cellular patterns. We built a model to study the dynamics and interactions between the cell divisions, the local auxin concentration, and physical elastic fields. Our model recovers important aspects of the self-organized and resilient behavior of the observed cellular patterns in the Arabidopsis root, in particular, the reverse fountain pattern observed in the auxin transport, the PIN-FORMED (protein family of auxin transporters) polarization pattern and the accumulation of auxin near the region of maximum curvature in a bent root. Our model may be extended to predict altered cellular patterns that are expected under various applied auxin treatments or modified physical growth conditions.
Energy Technology Data Exchange (ETDEWEB)
Lovley, Derek R.
2012-10-31
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.
Hydrology and phosphorus transport simulation in a lowland polder by a coupled modeling system.
Yan, Renhua; Huang, Jiacong; Li, Lingling; Gao, Junfeng
2017-08-01
Modeling the rain-runoff processes and phosphorus transport processes in lowland polders is critical in finding reasonable measures to alleviate the eutrophication problem of downstream rivers and lakes. This study develops a lowland Polder Hydrology and Phosphorus modeling System (PHPS) by coupling the WALRUS-paddy model and an improved phosphorus module of a Phosphorus Dynamic model for lowland Polder systems (PDP). It considers some important hydrological characteristics, such as groundwater-unsaturated zone coupling, groundwater-surface water feedback, human-controlled irrigation and discharge, and detailed physical and biochemical cycles of phosphorus in surface water. The application of the model in the Jianwei polder shows that the simulated phosphorus matches well with the measured values. The high precision of this model combined with its low input data requirement and efficient computation make it practical and easy to the water resources management of Chinese polders. Parameter sensitivity analysis demonstrates that K uptake , c Q2 , c W1 , and c Q1 exert a significant effect on the modeled results, whereas K resuspensionMax , K settling , and K mineralization have little effect on the modeled total phosphorus. Among the three types of uncertainties (i.e., parameter, initial condition, and forcing uncertainties), forcing uncertainty produces the strongest effect on the simulated phosphorus. Based on the analysis result of annual phosphorus balance when considering the high import from irrigation and fertilization, lowland polder is capable of retaining phosphorus and reducing phosphorus export to surrounding aquatic ecosystems because of their special hydrological regulation regime. Copyright © 2016 Elsevier Ltd. All rights reserved.
Coupled transport/reaction model of the properties of bentonite buffer in a repository
International Nuclear Information System (INIS)
Liu, Jinsong; Neretnieks, I.
1996-11-01
Two mechanisms that can affect the long-term properties of the bentonite buffer surrounding the canister in a final repository of spent nuclear fuel are studied. The two mechanisms are the oxidation of reducing minerals in the buffer by radiolytically generated oxidant, and the low-temperature alteration of Na-montmorillonite in the bentonite buffer to illite. A coupled mass transport with geochemical reaction model is used. Four cases have been considered, which differ in the assumptions of whether the radiolytically generated oxidant first oxidizes uraninite in the spent fuel, or it is directly transported to the bentonite to oxidize the pyrite. The cases also differ in the assumptions of varying initial concentrations of pyrite in the bentonite buffer. The modelling results show that, at low temperatures, the sodium montmorillonite in the bentonite buffer is chemically stable with respect to the chemical conditions of the near field. Alteration to illite and thus an increase in hydraulic conductivity and loss of swelling ability is not likely to occur. The radiolytically generated oxidant can possibly oxidize the reducing minerals in the bentonite buffer. A redox front can be generated. In all the cases considered in this study, the modelling results indicate that slightly less than 1% by weight of pyrite in the bentonite buffer will be able to ensure that the redox front does not penetrate through the bentonite buffer within 1 million years. 31 refs
Coupled Transport/Reaction Modelling of Copper Canister Corrosion Aided by Microbial Processes
International Nuclear Information System (INIS)
Jinsong Liu
2006-04-01
Copper canister corrosion is an important issue in the concept of a nuclear fuel repository. Previous studies indicate that the oxygen-free copper canister could hold its integrity for more than 100,000 years in the repository environment. Microbial processes may reduce sulphate to sulphide and considerably increase the amount of sulphides available for corrosion. In this paper, a coupled transport/reaction model is developed to account for the transport of chemical species produced by microbial processes. The corroding agents like sulphide would come not only from the groundwater flowing in a fracture that intersects the canister, but also from the reduction of sulphate near the canister. The reaction of sulphate-reducing bacteria and the transport of sulphide in the bentonite buffer are included in the model. The depth of copper canister corrosion is calculated by the model. With representative 'central values' of the concentrations of sulphate and methane at repository depth at different sites in Fennoscandian Shield the corrosion depth predicted by the model is a few millimetres during 10 5 years. As the concentrations of sulphate and methane are extremely site-specific and future climate changes may significantly influence the groundwater compositions at potential repository sites, sensitivity analyses have been conducted. With a broad perspective of the measured concentrations at different sites in Sweden and in Finland, and some possible mechanisms (like the glacial meltwater intrusion and interglacial seawater intrusion) that may introduce more sulphate into the groundwater at intermediate depths during future climate changes, higher concentrations of either/both sulphate and methane than what is used as the representative 'central' values would be possible. In worst cases. locally, half of the canister thickness could possibly be corroded within 10 5 years
Coupled plasma-neutral transport model for the scrape-off region
International Nuclear Information System (INIS)
Galambos, J.D.; Peng, Y.K.M.; Heifetz, D.
1985-03-01
Analysis of the scrape-off region requires treatment of the plasma transport along and across the field lines and inclusion of the neutral transport effects. A method for modeling the scrape-off region that is presented here uses separate models for each of these aspects that are coupled together through an iteration procedure that requires only minimal numerical effort. The method is applied here to estimate the neutral pumping rates in the pump-limiter and divertor options for a proposed deuterium-tritium (D-T) ignition experiment. High neutral recycling in the vicinity of the neutralizer plate dramatically affects pumping rates for both the pump-limiter and divertor. In both cases, the plasma flow into the channel surrounding the neutralizer plate is greatly reduced by the neutral recycling. The fraction of this flow that is pumped can be large (> 50%), but in general it is dependent on the particular geometry and plasma conditions. It is estimated that pumping speeds approximately greater than 10 5 L/s are adequate for the exhaust requirements in the pump-limiter and the divertor cases. Also, high neutral recycling on the front surface of the limiter tends to increase the neutral pumping rate
International Nuclear Information System (INIS)
Fang, Yilin; Scheibe, Timothy D.; Mahadevan, Radhakrishnan; Garg, Srinath; Long, Philip E.; Lovley, Derek R.
2011-01-01
The activity of microorganisms often plays an important role in dynamic natural attenuation or engineered bioremediation of subsurface contaminants, such as chlorinated solvents, metals, and radionuclides. To evaluate and/or design bioremediated systems, quantitative reactive transport models are needed. State-of-the-art reactive transport models often ignore the microbial effects or simulate the microbial effects with static growth yield and constant reaction rate parameters over simulated conditions, while in reality microorganisms can dynamically modify their functionality (such as utilization of alternative respiratory pathways) in response to spatial and temporal variations in environmental conditions. Constraint-based genome-scale microbial in silico models, using genomic data and multiple-pathway reaction networks, have been shown to be able to simulate transient metabolism of some well studied microorganisms and identify growth rate, substrate uptake rates, and byproduct rates under different growth conditions. These rates can be identified and used to replace specific microbially-mediated reaction rates in a reactive transport model using local geochemical conditions as constraints. We previously demonstrated the potential utility of integrating a constraint based microbial metabolism model with a reactive transport simulator as applied to bioremediation of uranium in groundwater. However, that work relied on an indirect coupling approach that was effective for initial demonstration but may not be extensible to more complex problems that are of significant interest (e.g., communities of microbial species, multiple constraining variables). Here, we extend that work by presenting and demonstrating a method of directly integrating a reactive transport model (FORTRAN code) with constraint-based in silico models solved with IBM ILOG CPLEX linear optimizer base system (C library). The models were integrated with BABEL, a language interoperability tool. The
Fang, Yilin; Scheibe, Timothy D.; Mahadevan, Radhakrishnan; Garg, Srinath; Long, Philip E.; Lovley, Derek R.
2011-03-01
The activity of microorganisms often plays an important role in dynamic natural attenuation or engineered bioremediation of subsurface contaminants, such as chlorinated solvents, metals, and radionuclides. To evaluate and/or design bioremediated systems, quantitative reactive transport models are needed. State-of-the-art reactive transport models often ignore the microbial effects or simulate the microbial effects with static growth yield and constant reaction rate parameters over simulated conditions, while in reality microorganisms can dynamically modify their functionality (such as utilization of alternative respiratory pathways) in response to spatial and temporal variations in environmental conditions. Constraint-based genome-scale microbial in silico models, using genomic data and multiple-pathway reaction networks, have been shown to be able to simulate transient metabolism of some well studied microorganisms and identify growth rate, substrate uptake rates, and byproduct rates under different growth conditions. These rates can be identified and used to replace specific microbially-mediated reaction rates in a reactive transport model using local geochemical conditions as constraints. We previously demonstrated the potential utility of integrating a constraint-based microbial metabolism model with a reactive transport simulator as applied to bioremediation of uranium in groundwater. However, that work relied on an indirect coupling approach that was effective for initial demonstration but may not be extensible to more complex problems that are of significant interest (e.g., communities of microbial species and multiple constraining variables). Here, we extend that work by presenting and demonstrating a method of directly integrating a reactive transport model (FORTRAN code) with constraint-based in silico models solved with IBM ILOG CPLEX linear optimizer base system (C library). The models were integrated with BABEL, a language interoperability tool. The
International Nuclear Information System (INIS)
Zhou, W.; Arthur, R.; Xu, T.; Pruess, K.
2005-01-01
Full text of publication follows: Bentonite is planned for use as a buffer material in the Swedish nuclear waste disposal concept (KBS-3). Upon emplacement, the buffer is expected to experience a complex set of coupled processes involving heating, re-saturation, reaction and transport of groundwater imbibed from the host rock. The effect of these processes may eventually lead to changes in desirable physical and rheological properties of the buffer, but these processes are not well understood. In this paper, a new quantitative model is evaluated to help improve our understanding of the long-term performance of buffer materials. This is an extension of a previous study [1] that involved simple thermal and chemical models applied to a fully saturated buffer. The thermal model in the present study uses heating histories for spent fuel in a single waste package [2]. The model uses repository dimensions, such as borehole and tunnel spacings [2], which affect the temperature distribution around the waste package. At the time of emplacement, bentonite is partially saturated with water having a different composition than the host-rock groundwater. The present model simulates water imbibition from the host rock into the bentonite under capillary and hydraulic pressure gradients. The associated chemical reactions and solute transport are simulated using Aespoe water composition [3]. The initial mineralogy of bentonite is assumed to be dominated by Na-smectite with much smaller amounts of anhydrite and calcite. Na-smectite dissolution is assumed to be kinetically-controlled while all other reactions are assumed to be at equilibrium controlled. All equilibrium and kinetic constants are temperature dependent. The modeling tool used is TOUGHREACT, developed by Lawrence Berkeley National Laboratory [4]. TOUGHREACT is a numerical model that is well suited for near-field simulations because it accounts for feedback between porosity and permeability changes from mineral
DEFF Research Database (Denmark)
Muniruzzaman, Muhammad; Rolle, Massimo
2016-01-01
The key role of small-scale processes like molecular diffusion and electrochemical migration has been increasingly recognized in multicomponent reactive transport in saturated porous media. In this study, we propose a two-dimensional multicomponent reactive transport model taking into account...... is coupled with the geochemical code PHREEQC-3 by utilizing the IPhreeqc module, thus enabling to perform the geochemical calculations included in the PHREEQC's reaction package. The multicomponent reactive transport code is benchmarked with different 1-D and 2-D transport problems. Successively...
Shao, H.; Watanabe, N.; Singh, A. K.; Nagel, T.; Linder, M.; Woerner, A.; Kolditz, O.
2012-12-01
As a carbon-free energy supply technology, the operation time and final energy output of thermal solar power plants can be greatly extended if efficient thermal storage systems are applied. One of the proposed design of such system is to utilize reversible thermochemical reactions and its embedded reaction enthalpy, e.g. the Ca(OH)2/CaO hydration circle, in a fixed-bed gas-solid reactor (Schaube et al. 2011) The modeling of such a storage system involves multiple strongly-coupled physical and chemical processes. Seepage velocity is calculated by the nonlinear Forchheimer law. Gas phase density and viscosity are temperature, pressure and composition dependent. Also, heat transfer between gas and solid phases is largely influenced by the exothermal heat produced by the hydration of calcium oxide. Numerical solution of four governing PDEs include the mass balance, reactive transport, heat balance equations for gas and solid phases, which are implemented into the open source scientific software OpenGeoSys in a monolithic way. Based on it, a 2D numerical model, considering the boundary heat loss of the system, was set up to simulate the energy-storage and release circle. The high performance computing techniques were employed in two stages. First, the dynamic behavior of the heat storage system is simulated on a parallel platform. Second, a large number of processors are employed to perform sensitivity analysis, whereas the reaction rates and efficiency factor of heat transfer are parameterized so that the measured and simulated temperature profile fit with each other. The model showed that heat transfer coefficient between solid and gas phase, grain size of the filling material will influence the final performance greatly. By varying these factors, the calibrated model will be further applied to optimize the design of such energy storage system.
Woody debris transport modelling by a coupled DE-SW approach
Persi, Elisabetta; Petaccia, Gabriella; Sibilla, Stefano
2016-04-01
The presence of wood in rivers is gaining more and more attention: on one side, the inclusion of woody debris in streams is emphasized for its ecological benefits; on the other hand, particular attention must be paid to its management, not to affect hydraulic safety. Recent events have shown that wood can be mobilized during floodings (Comiti et al. 2008, Lange and Bezzola 2006), aggravating inundations, in particular near urban areas. For this reason, the inclusion of woody debris influence on the prediction of flooded areas is an important step toward the reduction of hydraulic risk. Numerical modelling plays an important role to this purpose. Ruiz-Villanueva et al. (2014) use a two-dimensional numerical model to calculate the kinetics of cylindrical woody debris transport, taking into account also the hydrodynamic effects of wood. The model here presented couples a Discrete Element approach (DE) for the calculation of motion of a cylindrical log with the solution of the Shallow Water Equations (SW), in order to simulate woody debris transport in a two-dimensional stream. In a first step, drag force, added mass force and side force are calculated from flow and log velocities, assuming a reference area and hydrodynamic coefficients taken from literature. Then, the equations of dynamics are solved to model the planar roto-translation of the wooden cylinder. Model results and its physical reliability are clearly affected by the values of the drag and side coefficients, which in turn depend upon log submergence and angle towards the flow direction. Experimental studies to evaluate drag and side coefficients can be found for a submerged cylinder, with various orientations (Gippel et al. 1996; Hoang et al. 2015). To extend such results to the case of a floating (non-totally submerged) cylinder, the authors performed a series of laboratory tests whose outcomes are implemented in the proposed DE-SW model, to assess the effects of these values on the dynamic of woody
Mori, K.; Tada, K.; Tawara, Y.; Tosaka, H.; Ohno, K.; Asami, M.; Kosaka, K.
2015-12-01
Since the Fukushima Dai-ichi Nuclear Power Plant (FDNPP) accident, intensive monitoring and modeling works on radionuclide transfer in environment have been carried out. Although Cesium (Cs) concentration has been attenuating due to both physical and environmental half-life (i.e., wash-off by water and sediment), the attenuation rate depends clearly on the type of land use and land cover. In the Fukushima case, studying the migration in forest land use is important for predicting the long-term behavior of Cs because most of the contaminated region is covered by forests. Atmospheric fallout is characterized by complicated behavior in biogeochemical cycle in forests which can be described by biotic/abiotic interactions between many components. In developing conceptual and mathematical model on Cs transfer in forest ecosystem, defining the dominant components and their interactions are crucial issues (BIOMASS, 1997-2001). However, the modeling of fate and transport in geosphere after Cs exports from the forest ecosystem is often ignored. An integrated watershed modeling for simulating spatiotemporal redistribution of Cs that includes the entire region from source to mouth and surface to subsurface, has been recently developed. Since the deposited Cs can migrate due to water and sediment movement, the different species (i.e., dissolved and suspended) and their interactions are key issues in the modeling. However, the initial inventory as source-term was simplified to be homogeneous and time-independent, and biogeochemical cycle in forests was not explicitly considered. Consequently, it was difficult to evaluate the regionally-inherent characteristics which differ according to land uses, even if the model was well calibrated. In this study, we combine the different advantages in modeling of forest ecosystem and watershed. This enable to include more realistic Cs deposition and time series of inventory can be forced over the land surface. These processes are integrated
Nguyen, Nhan; Ting, Eric; Nguyen, Daniel; Dao, Tung; Trinh, Khanh
2013-01-01
This paper presents a coupled vortex-lattice flight dynamic model with an aeroelastic finite-element model to predict dynamic characteristics of a flexible wing transport aircraft. The aircraft model is based on NASA Generic Transport Model (GTM) with representative mass and stiffness properties to achieve a wing tip deflection about twice that of a conventional transport aircraft (10% versus 5%). This flexible wing transport aircraft is referred to as an Elastically Shaped Aircraft Concept (ESAC) which is equipped with a Variable Camber Continuous Trailing Edge Flap (VCCTEF) system for active wing shaping control for drag reduction. A vortex-lattice aerodynamic model of the ESAC is developed and is coupled with an aeroelastic finite-element model via an automated geometry modeler. This coupled model is used to compute static and dynamic aeroelastic solutions. The deflection information from the finite-element model and the vortex-lattice model is used to compute unsteady contributions to the aerodynamic force and moment coefficients. A coupled aeroelastic-longitudinal flight dynamic model is developed by coupling the finite-element model with the rigid-body flight dynamic model of the GTM.
Abiotic/biotic coupling in the rhizosphere: a reactive transport modeling analysis
Lawrence, Corey R.; Steefel, Carl; Maher, Kate
2014-01-01
A new generation of models is needed to adequately simulate patterns of soil biogeochemical cycling in response changing global environmental drivers. For example, predicting the influence of climate change on soil organic matter storage and stability requires models capable of addressing complex biotic/abiotic interactions of rhizosphere and weathering processes. Reactive transport modeling provides a powerful framework simulating these interactions and the resulting influence on soil physical and chemical characteristics. Incorporation of organic reactions in an existing reactive transport model framework has yielded novel insights into soil weathering and development but much more work is required to adequately capture root and microbial dynamics in the rhizosphere. This endeavor provides many advantages over traditional soil biogeochemical models but also many challenges.
Energy Technology Data Exchange (ETDEWEB)
Yeh, G.T.; Salvage, K.M. [Pennsylvania State Univ., University Park, PA (United States). Dept. of Civil and Environmental Engineering; Gwo, J.P. [Oak Ridge National Lab., TN (United States); Zachara, J.M.; Szecsody, J.E. [Pacific Northwest National Lab., Richland, WA (United States)
1998-07-01
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.
A three-dimensional mixed-domain PEM fuel cell model with fully-coupled transport phenomena
Energy Technology Data Exchange (ETDEWEB)
Meng, Hua [Center for Engineering and Scientific Computation, College of Computer Science, P.O. Box 1455, Zhejiang University, Hangzhou, Zhejiang 310027 (China)
2007-02-10
A three-dimensional mixed-domain PEM fuel cell model with fully-coupled transport phenomena has been developed in this paper. In this model, after fully justified simplifications, only one set of interfacial boundary conditions is required to connect the water content equation inside the membrane and the equation of the water mass fraction in the other regions. All the other conservation equations are still solved in the single-domain framework. Numerical results indicate that although the fully-coupled transport phenomena produce only minor effects on the overall PEM fuel cell performance, i.e. average current density, they impose significant effects on current distribution, net water transfer coefficient, velocity and density variations, and species distributions. Intricate interactions of the mass transfer across the membrane, electrochemical kinetics, density and velocity variations, and species distributions dictate the detailed cell performances. Therefore, for accurate PEM fuel cell modeling and simulation, the effects of the fully-coupled transport phenomena could not be neglected. (author)
Cation-Coupled Bicarbonate Transporters
Aalkjaer, Christian; Boedtkjer, Ebbe; Choi, Inyeong; Lee, Soojung
2014-01-01
Cation-coupled HCO3− transport was initially identified in the mid-1970s when pioneering studies showed that acid extrusion from cells is stimulated by CO2/HCO3− and associated with Na+ and Cl− movement. The first Na+-coupled bicarbonate transporter (NCBT) was expression-cloned in the late 1990s. There are currently five mammalian NCBTs in the SLC4-family: the electrogenic Na,HCO3-cotransporters NBCe1 and NBCe2 (SLC4A4 and SLC4A5 gene products); the electroneutral Na,HCO3-cotransporter NBCn1 ...
Transport coefficients in the Polyakov quark meson coupling model: A relaxation time approximation
Abhishek, Aman; Mishra, Hiranmaya; Ghosh, Sabyasachi
2018-01-01
We compute the transport coefficients, namely, the coefficients of shear and bulk viscosities, as well as thermal conductivity for hot and dense matter. The calculations are performed within the Polyakov quark meson model. The estimation of the transport coefficients is made using the Boltzmann kinetic equation within the relaxation time approximation. The energy-dependent relaxation time is estimated from meson-meson scattering, quark-meson scattering, and quark-quark scattering within the model. In our calculations, the shear viscosity to entropy ratio and the coefficient of thermal conductivity show a minimum at the critical temperature, while the ratio of bulk viscosity to entropy density exhibits a peak at this transition point. The effect of confinement modeled through a Polyakov loop potential plays an important role both below and above the critical temperature.
Rasyif, Teuku M.; Kato, Shigeru; Syamsidik, Okabe, Takumi
2017-10-01
Numerical simulation is one of the useful tools to analyze natural phenomena in the earth such as the tsunami disaster. Several numerical models can simulate the tsunami wave from its generation, propagation, and inundation. However, most tsunami models do not include the sediment transport module. The tsunami wave actually induces a lot of sediment during the propagation in the coastal area. In the case of Indian Ocean Tsunami in 2004, massive morphological changes were caused by the tsunami waves around Sumatra coast. In Aceh, some areas eroded by the tsunami wave were living place for a local community. It is indispensable for the resident in the coastal area to estimate the risk of morphological changes due to a tsunami wave. Therefore, a model that can investigate the morphological changes due tsunami wave is necessary. The result of this model can be used to consider a countermeasure for tsunami wave impact in the coastal area, such as land-use management and planning. The COMCOT-SED model had been developed by several researchers. This model combines the hydrodynamic module and the sediment module. The aim of this study is to get general information about performance of the COMCOT-SED model and to modify the model for more accurate results. Firstly, the model was demonstrated in the ideal condition to confirm the model validity. Then, we evaluated the model performance comparing the model results and the laboratory experiment data which was conducted by other researcher. The authors found that the results of water level and bottom profile by the original model in the ideal condition are not suitable. The model modification will give us more suitable results. The modified model will be applied to simulate the tsunami wave and sediment transport in the small area.
Linking the Power and Transport Sectors—Part 2: Modelling a Sector Coupling Scenario for Germany
Directory of Open Access Journals (Sweden)
Martin Robinius
2017-07-01
Full Text Available “Linking the power and transport sectors—Part 1” describes the general principle of “sector coupling” (SC, develops a working definition intended of the concept to be of utility to the international scientific community, contains a literature review that provides an overview of relevant scientific papers on this topic and conducts a rudimentary analysis of the linking of the power and transport sectors on a worldwide, EU and German level. The aim of this follow-on paper is to outline an approach to the modelling of SC. Therefore, a study of Germany as a case study was conducted. This study assumes a high share of renewable energy sources (RES contributing to the grid and significant proportion of fuel cell vehicles (FCVs in the year 2050, along with a dedicated hydrogen pipeline grid to meet hydrogen demand. To construct a model of this nature, the model environment “METIS” (models for energy transformation and integration systems we developed will be described in more detail in this paper. Within this framework, a detailed model of the power and transport sector in Germany will be presented in this paper and the rationale behind its assumptions described. Furthermore, an intensive result analysis for the power surplus, utilization of electrolysis, hydrogen pipeline and economic considerations has been conducted to show the potential outcomes of modelling SC. It is hoped that this will serve as a basis for researchers to apply this framework in future to models and analysis with an international focus.
DEFF Research Database (Denmark)
Larsen, Erik Hviid; Sørensen, Jakob Balslev; Sørensen, Jens Nørkær
2000-01-01
those of tight junction and interspace basement membrane by convection-diffusion. With solute permeability of paracellular pathway large relative to paracellular water flow, the paracellular flux ratio of the solute (influx/outflux) is small (2-4) in agreement with experiments. The virtual solute...... concentration of fluid emerging from lis is then significantly larger than the concentration in lis. Thus, in absence of external driving forces the model generates isotonic transport provided a component of the solute flux emerging downstream lis is taken up by cells through the serosal membrane and pumped...
Vionnet, V.; Martin, E.; Masson, V.; Guyomarc'h, G.; Naaim-Bouvet, F.; Prokop, A.; Durand, Y.; Lac, C.
2014-03-01
In alpine regions, wind-induced snow transport strongly influences the spatio-temporal evolution of the snow cover throughout the winter season. To gain understanding on the complex processes that drive the redistribution of snow, a new numerical model is developed. It directly couples the detailed snowpack model Crocus with the atmospheric model Meso-NH. Meso-NH/Crocus simulates snow transport in saltation and in turbulent suspension and includes the sublimation of suspended snow particles. The coupled model is evaluated against data collected around the experimental site of Col du Lac Blanc (2720 m a.s.l., French Alps). First, 1-D simulations show that a detailed representation of the first metres of the atmosphere is required to reproduce strong gradients of blowing snow concentration and compute mass exchange between the snowpack and the atmosphere. Secondly, 3-D simulations of a blowing snow event without concurrent snowfall have been carried out. Results show that the model captures the main structures of atmospheric flow in alpine terrain. However, at 50 m grid spacing, the model reproduces only the patterns of snow erosion and deposition at the ridge scale and misses smaller scale patterns observed by terrestrial laser scanning. When activated, the sublimation of suspended snow particles causes a reduction of deposited snow mass of 5.3% over the calculation domain. Total sublimation (surface + blowing snow) is three times higher than surface sublimation in a simulation neglecting blowing snow sublimation.
Vionnet, V.; Martin, E.; Masson, V.; Guyomarc'h, G.; Naaim-Bouvet, F.; Prokop, A.; Durand, Y.; Lac, C.
2013-06-01
In alpine regions, wind-induced snow transport strongly influences the spatio-temporal evolution of the snow cover throughout the winter season. To gain understanding on the complex processes that drive the redistribution of snow, a new numerical model is developed. It couples directly the detailed snowpack model Crocus with the atmospheric model Meso-NH. Meso-NH/Crocus simulates snow transport in saltation and in turbulent suspension and includes the sublimation of suspended snow particles. A detailed representation of the first meters of the atmosphere allows a fine reproduction of the erosion and deposition process. The coupled model is evaluated against data collected around the experimental site of Col du Lac Blanc (2720 m a.s.l., French Alps). For this purpose, a blowing snow event without concurrent snowfall has been selected and simulated. Results show that the model captures the main structures of atmospheric flow in alpine terrain, the vertical profile of wind speed and the snow particles fluxes near the surface. However, the horizontal resolution of 50 m is found to be insufficient to simulate the location of areas of snow erosion and deposition observed by terrestrial laser scanning. When activated, the sublimation of suspended snow particles causes a reduction in deposition of 5.3%. Total sublimation (surface + blowing snow) is three times higher than surface sublimation in a simulation neglecting blowing snow sublimation.
Sukhinov, Alexander; Chistyakov, Alexander; Alekseenko, Elena; Roux, Bernard; Chen, Paul Gang; Kharif, Christian
2014-05-01
A special place in terms of complexity and practical significance belongs to the processes associated with transport of sediments in coastal aquatic systems. Coastal dynamics and coastal bottom topography are largely determined by the nature of sediment transport in the coastal zone under the influence of waves and currents. In this work we concider a spatially two-dimensional model of sediment transport, taking into account the following physical parameters and processes: soil porosity, the critical shear stress at which sediment begins moving, turbulent exchange, dynamically changing geometry and function of the bottom elevation level, wind induced currents, bottom shear. Concidered sediment transport model coupled with 2D and 3D models of hydrodynamics Azov3D and implemented on a high performance machine. One of the main feature is that the built discrete model is absolutely stable and completely conservative, in particular, satisfies the law of mass conservation. The coupled model is numerically implemented on the basis of the pressure correction method taking into account nonhydrostatic approximation using the three equations of motion that allows to more adequately describe the hydrodynamic processes near the coastline and on the basis of finite volume method that uses a function of partially filled cells. Results of numerical experiments allow to analyze the dynamics of changes in the bottom geometry, structures and sediment formation, suspension transport, to predict the occurrence of marine ridges and their growth and transformation, to predict the change of the concentration field in the case of emissions from a source, and to predict siltage of navigable channels. The developed on the basis of the parallel programs for high performance system of SFedU model was applied to study the consequences of the naval channel digging in the docks of Arkhangelsk terminal.
Sauerteig, Daniel; Hanselmann, Nina; Arzberger, Arno; Reinshagen, Holger; Ivanov, Svetlozar; Bund, Andreas
2018-02-01
The intercalation and aging induced volume changes of lithium-ion battery electrodes lead to significant mechanical pressure or volume changes on cell and module level. As the correlation between electrochemical and mechanical performance of lithium ion batteries at nano and macro scale requires a comprehensive and multidisciplinary approach, physical modeling accounting for chemical and mechanical phenomena during operation is very useful for the battery design. Since the introduced fully-coupled physical model requires proper parameterization, this work also focuses on identifying appropriate mathematical representation of compressibility as well as the ionic transport in the porous electrodes and the separator. The ionic transport is characterized by electrochemical impedance spectroscopy (EIS) using symmetric pouch cells comprising LiNi1/3Mn1/3Co1/3O2 (NMC) cathode, graphite anode and polyethylene separator. The EIS measurements are carried out at various mechanical loads. The observed decrease of the ionic conductivity reveals a significant transport limitation at high pressures. The experimentally obtained data are applied as input to the electrochemical-mechanical model of a prismatic 10 Ah cell. Our computational approach accounts intercalation induced electrode expansion, stress generation caused by mechanical boundaries, compression of the electrodes and the separator, outer expansion of the cell and finally the influence of the ionic transport within the electrolyte.
A Coupled Transport and Chemical Model for Durability Predictions of Cement Based Materials
DEFF Research Database (Denmark)
Jensen, Mads Mønster; Johannesson, Björn; Geiker, Mette Rica
for the multi-physics durability model, established in this work, is an extended version of the Poisson-Nernst-Planck system of equations. The extension of the Poisson-Nernst-Planck system includes a two phase description of the moisture transport as well as chemical interactions. The vapor and liquid contents...... are conducted. The theoretical background for the model is to a large extent based on the hybrid mixture theory, which is a modern continuum approach. The hybrid mixture theory description considers the individual phases and species, building up the whole mixture, with individual differential equations....... The differential equations includes exchange terms between the phases and species accounting for the exchange of physical quantities which are essential for a stringent physical description of concrete. Balance postulates for, mass, momentum and energy, together with an entropy inequality are studied within...
Energy Technology Data Exchange (ETDEWEB)
Clement, T. Prabhakar [Auburn Univ., AL (United States); Barnett, Mark O. [Auburn Univ., AL (United States); Zheng, Chunmiao [Univ. of Alabama, Tuscaloosa, AL (United States); Jones, Norman L. [Brigham Young Univ., Provo, UT (United States)
2010-05-05
DE-FG02-06ER64213: Development of Modeling Methods and Tools for Predicting Coupled Reactive Transport Processes in Porous Media at Multiple Scales Investigators: T. Prabhakar Clement (PD/PI) and Mark O. Barnett (Auburn), Chunmiao Zheng (Univ. of Alabama), and Norman L. Jones (BYU). The objective of this project was to develop scalable modeling approaches for predicting the reactive transport of metal contaminants. We studied two contaminants, a radioactive cation [U(VI)] and a metal(loid) oxyanion system [As(III/V)], and investigated their interactions with two types of subsurface materials, iron and manganese oxyhydroxides. We also developed modeling methods for describing the experimental results. Overall, the project supported 25 researchers at three universities. Produced 15 journal articles, 3 book chapters, 6 PhD dissertations and 6 MS theses. Three key journal articles are: 1) Jeppu et al., A scalable surface complexation modeling framework for predicting arsenate adsorption on goethite-coated sands, Environ. Eng. Sci., 27(2): 147-158, 2010. 2) Loganathan et al., Scaling of adsorption reactions: U(VI) experiments and modeling, Applied Geochemistry, 24 (11), 2051-2060, 2009. 3) Phillippi, et al., Theoretical solid/solution ratio effects on adsorption and transport: uranium (VI) and carbonate, Soil Sci. Soci. of America, 71:329-335, 2007
On the modeling of bubble evolution and transport using coupled level-set/CFD method
International Nuclear Information System (INIS)
Bartlomiej Wierzbicki; Steven P Antal; Michael Z Podowski
2005-01-01
Full text of publication follows: The ability to predict the shape of the gas/liquid/solid interfaces is important for various multiphase flow and heat transfer applications. Specific issues of interest to nuclear reactor thermal-hydraulics, include the evolution of the shape of bubbles attached to solid surfaces during nucleation, bubble surface interactions in complex geometries, etc. Additional problems, making the overall task even more complicated, are associated with the effect of material properties that may be significantly altered by the addition of minute amounts of impurities, such as surfactants or nano-particles. The present paper is concerned with the development of an innovative approach to model time-dependent shape of gas/liquid interfaces in the presence of solid walls. The proposed approach combines a modified level-set method with an advanced CFD code, NPHASE. The coupled numerical solver can be used to simulate the evolution of gas/liquid interfaces in two-phase flows for a variety of geometries and flow conditions, from individual bubbles to free surfaces (stratified flows). The issues discussed in the full paper will include: a description of the novel aspects of the proposed level-set concept based method, an overview of the NPHASE code modeling framework and a description of the coupling method between these two elements of the overall model. A particular attention will be give to the consistency and completeness of model formulation for the interfacial phenomena near the liquid/gas/solid triple line, and to the impact of the proposed numerical approach on the accuracy and consistency of predictions. The accuracy will be measured in terms of both the calculated shape of the interfaces and the gas and liquid velocity fields around the interfaces and in the entire computational domain. The results of model testing and validation will also be shown in the full paper. The situations analyzed will include: bubbles of different sizes and varying
Directory of Open Access Journals (Sweden)
S. R. Freitas
2009-04-01
Full Text Available We introduce the Coupled Aerosol and Tracer Transport model to the Brazilian developments on the Regional Atmospheric Modeling System (CATT-BRAMS. CATT-BRAMS is an on-line transport model fully consistent with the simulated atmospheric dynamics. Emission sources from biomass burning and urban-industrial-vehicular activities for trace gases and from biomass burning aerosol particles are obtained from several published datasets and remote sensing information. The tracer and aerosol mass concentration prognostics include the effects of sub-grid scale turbulence in the planetary boundary layer, convective transport by shallow and deep moist convection, wet and dry deposition, and plume rise associated with vegetation fires in addition to the grid scale transport. The radiation parameterization takes into account the interaction between the simulated biomass burning aerosol particles and short and long wave radiation. The atmospheric model BRAMS is based on the Regional Atmospheric Modeling System (RAMS, with several improvements associated with cumulus convection representation, soil moisture initialization and surface scheme tuned for the tropics, among others. In this paper the CATT-BRAMS model is used to simulate carbon monoxide and particulate material (PM_{2.5} surface fluxes and atmospheric transport during the 2002 LBA field campaigns, conducted during the transition from the dry to wet season in the southwest Amazon Basin. Model evaluation is addressed with comparisons between model results and near surface, radiosondes and airborne measurements performed during the field campaign, as well as remote sensing derived products. We show the matching of emissions strengths to observed carbon monoxide in the LBA campaign. A relatively good comparison to the MOPITT data, in spite of the fact that MOPITT a priori assumptions imply several difficulties, is also obtained.
Tarokh, Atefeh; Tarokh, Ali; Hejazi, Hossein; Karan, Kunal
2015-11-01
Fuel cells convert chemical energy of a fuel directly into electricity. The overall process is a result of coupled reaction-transport processes. The electrochemical reactions occur in porous composite catalysts layers with intermingled material phases, often made up of nano-sized particles and nano/micrometers pores. In a polymer electrolye fuel cell (PEFC) catalyst layer, the focus of this work, transport of electrons through carbon, transport of protons through ion-conducting polymer (ionomer), diffusion of gases through pores must be considered. The three different reacting species, viz. protons, electrons and reactive molecule (H2 or O2) must co-exist at the reactive interface formed by Pt catalyst surface covered by an ionomer film. We use Lattice Boltzmann Method to capture the interactions between chemistry, transport and porous medium geometries in a PEFC catalyst layer. We report the simulation results for a model but novel catalyst architecture made of a continuous carbon phase with organized pore structure. The Pt catalyst is dispersed on the internal surface of the carbon. This Pt-catalyst decorated surface is covered by a thin ionomer film. In particular, we are interested in explicitly capturing the complexity of the pore geometry and Knudsen diffusion effects.
Sentís, Manuel Lorenzo; Gable, Carl W.
2017-11-01
There are many applications in science and engineering modeling where an accurate representation of a complex model geometry in the form of a mesh is important. In applications of flow and transport in subsurface porous media, this is manifest in models that must capture complex geologic stratigraphy, structure (faults, folds, erosion, deposition) and infrastructure (tunnels, boreholes, excavations). Model setup, defined as the activities of geometry definition, mesh generation (creation, optimization, modification, refine, de-refine, smooth), assigning material properties, initial conditions and boundary conditions requires specialized software tools to automate and streamline the process. In addition, some model setup tools will provide more utility if they are designed to interface with and meet the needs of a particular flow and transport software suite. A control volume discretization that uses a two point flux approximation is for example most accurate when the underlying control volumes are 2D or 3D Voronoi tessellations. In this paper we will present the coupling of LaGriT, a mesh generation and model setup software suite and TOUGH2 (Pruess et al., 1999) to model subsurface flow problems and we show an example of how LaGriT can be used as a model setup tool for the generation of a Voronoi mesh for the simulation program TOUGH2. To generate the MESH file for TOUGH2 from the LaGriT output a standalone module Lagrit2Tough2 was developed, which is presented here and will be included in a future release of LaGriT. In this paper an alternative method to generate a Voronoi mesh for TOUGH2 with LaGriT is presented and thanks to the modular and command based structure of LaGriT this method is well suited to generating a mesh for complex models.
International Nuclear Information System (INIS)
Samper, Javier; Molinero, Jorge; Changbing Yang; Guoxiang Zhang
2003-12-01
The Redox Zone Experiment was carried out at the Aespoe HRL in order to study the redox behaviour 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. Later, Banwart 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 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 sulphate 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 and extends the preliminary microbial model of Zhang 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 sulfaphe concentration, thus adding additional evidence for the possibility
Energy Technology Data Exchange (ETDEWEB)
Samper, Javier; Molinero, Jorg; Changbing, Yang; Zhang, Guoxiang
2003-12-01
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
Energy Technology Data Exchange (ETDEWEB)
Samper, Javier; Molinero, Jorge; Changbing Yang; Guoxiang Zhang [Univ. Da Coruna (Spain)
2003-12-01
The Redox Zone Experiment was carried out at the Aespoe HRL in order to study the redox behaviour 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. Later, Banwart 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 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 sulphate 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 and extends the preliminary microbial model of Zhang 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 sulfaphe concentration, thus adding additional evidence for the possibility
Hejazi, A.; Woodbury, A. D.; Loukili, Y.; Akinremi, W.
2012-12-01
The main goal of the present research is to contribute to the understanding of nutrient transport and transformations in soil and its impact on groundwater on a large scale. This paper specifically integrates the physical, chemical and biochemical nitrogen transport processes with a spatial and temporal Land Surface Scheme (LSS). Because solute transport highly depends on soil moisture and soil temperature, a vertical soil nitrogen transport and transformations model was coupled with the SABAE-HW model. Since manure is one of the most commonly available sources of nutrients, it is assumed that the main source of organic N is from animal manure in this study. A-single-pool nitrogen transformation is designed to simulate nitrogen dynamics. Mineralization and nitrification are modeled using the first order kinetics. The performance of the integrated model (SABAE-HWS) is calibrated and verified using 3 years field data from Carberry site in central Canada, Manitoba. Two rates of hog manure (2500 and 7500 gal/acre) were investigated to study the distribution of soil ammonium and soil nitrate within the 120 cm of soil profile. The results clearly showed that there is a good agreement between observed and simulated soil ammonium and soil nitrate for the two manure application rates in the first two years of study. However, there were significant differences between observations and simulations at lower depths with 7500 gal/acre by the end of growing season of 2004. Also, a 10-year climate data was used to evaluate the effect of manure rates on nitrate leaching at the Carberry site. The results indicated that to minimize the risk of nitrate leaching, the rate of manure application, accumulated soil nitrogen from earlier applications, and the atmospheric conditions should be all taken into account at the same time. The simulations clearly showed that to have a nitrate concentration below 10 mg/kg in the leachate, the manure rate should not exceed 2500 gal/acre. The model is
Cation Transport Coupled to ATP Hydrolysis by the (Na, K)-ATPase: An Integrated, Animated Model
Leone, Francisco A.; Furriel, Rosa P. M.; McNamara, John C.; Horisberger, Jean D.; Borin, Ivana A.
2010-01-01
An Adobe[R] animation is presented for use in undergraduate Biochemistry courses, illustrating the mechanism of Na[superscript +] and K[superscript +] translocation coupled to ATP hydrolysis by the (Na, K)-ATPase, a P[subscript 2c]-type ATPase, or ATP-powered ion pump that actively translocates cations across plasma membranes. The enzyme is also…
Directory of Open Access Journals (Sweden)
Frey Philippe
2017-01-01
Full Text Available In order to gain understanding of kinetic sieving-type segregation in bedload sediment transport, numerical experiments of two-size particle mixtures were carried out, using a validated coupled fluid-discrete element model developed at Irstea. A 3D 10% steep domain consisting at initial time of a given number of layers of 4 mm particles deposited on top of a coarser 6 mm particle bed, was submitted to a turbulent and supercritical fluid shear flow (Shields numbers of 0.1 and 0.3. The elevation of the centre of mass of the infiltrated fine particles is observed to follow the same logarithmic decrease with time, whatever the initial number of fine layers. This decrease is steeper for a higher Shields number. The main result is that this typical behaviour is related at first order to the shear rate depth profile.
Hossain, Shaolie S.
2011-08-20
The majority of heart attacks occur when there is a sudden rupture of atherosclerotic plaque, exposing prothrombotic emboli to coronary blood flow, forming clots that can cause blockages of the arterial lumen. Diseased arteries can be treated with drugs delivered locally to vulnerable plaques. The objective of this work was to develop a computational tool-set to support the design and analysis of a catheter-based nanoparticulate drug delivery system to treat vulnerable plaques and diffuse atherosclerosis. A threedimensional mathematical model of coupled mass transport of drug and drug-encapsulated nanoparticles was developed and solved numerically utilizing isogeometric finite element analysis. Simulations were run on a patient-specific multilayered coronary artery wall segment with a vulnerable plaque and the effect of artery and plaque inhomogeneity was analyzed. The method captured trends observed in local drug delivery and demonstrated potential for optimizing drug design parameters, including delivery location, nanoparticle surface properties, and drug release rate. © Springer-Verlag 2011.
International Nuclear Information System (INIS)
Wang, Yifeng; Papenguth, Hans W.
2000-01-01
Microbial degradation of organic matter is a driving force in many subsurface geochemical systems, and therefore may have significant impacts on the fate of radionuclides released into subsurface environments. In this paper, the authors present a general reaction-transport model for microbial metabolism, redox chemistry, and radionuclide migration in subsurface systems. The model explicitly accounts for biomass accumulation and the coupling of radionuclide redox reactions with major biogeochemical processes. Based on the consideration that the biomass accumulation in subsurface environments is likely to achieve a quasi-steady state, they have accordingly modified the traditional microbial growth kinetic equation. They justified the use of the biogeochemical models without the explicit representation of biomass accumulation, if the interest of modeling is in the net impact of microbial reactions on geochemical processes. They then applied their model to a scenario in which an oxic water flow containing both uranium and completing organic ligands is recharged into an oxic aquifer in a carbonate formation. The model simulation shows that uranium can be reduced and therefore immobilized in the anoxic zone created by microbial degradation
Coupled transport in field-reversed configurations
Steinhauer, L. C.; Berk, H. L.; TAE Team
2018-02-01
Coupled transport is the close interconnection between the cross-field and parallel fluxes in different regions due to topological changes in the magnetic field. This occurs because perpendicular transport is necessary for particles or energy to leave closed field-line regions, while parallel transport strongly affects evolution of open field-line regions. In most toroidal confinement systems, the periphery, namely, the portion with open magnetic surfaces, is small in thickness and volume compared to the core plasma, the portion with closed surfaces. In field-reversed configurations (FRCs), the periphery plays an outsized role in overall confinement. This effect is addressed by an FRC-relevant model of coupled particle transport that is well suited for immediate interpretation of experiments. The focus here is particle confinement rather than energy confinement since the two track together in FRCs. The interpretive tool yields both the particle transport rate χn and the end-loss time τǁ. The results indicate that particle confinement depends on both χn across magnetic surfaces throughout the plasma and τǁ along open surfaces and that they provide roughly equal transport barriers, inhibiting particle loss. The interpretation of traditional FRCs shows Bohm-like χn and inertial (free-streaming) τǁ. However, in recent advanced beam-driven FRC experiments, χn approaches the classical rate and τǁ is comparable to classic empty-loss-cone mirrors.
Garcia, M. H.
2016-12-01
Modeling Sediment Transport Using a Lagrangian Particle Tracking Algorithm Coupled with High-Resolution Large Eddy Simulations: a Critical Analysis of Model Limits and Sensitivity Som Dutta1, Paul Fischer2, Marcelo H. Garcia11Department of Civil and Environmental Engineering, University of Illinois at Urbana-Champaign, Urbana, Il, 61801 2Department of Computer Science and Department of MechSE, University of Illinois at Urbana-Champaign, Urbana, Il, 61801 Since the seminal work of Niño and Garcia [1994], one-way coupled Lagrangian particle tracking has been used extensively for modeling sediment transport. Over time, the Lagrangian particle tracking method has been coupled with Eulerian flow simulations, ranging from Reynolds Averaged Navier-Stokes (RANS) based models to Detached Eddy Simulations (DES) [Escauriaza and Sotiropoulos, 2011]. Advent of high performance computing (HPC) platforms and faster algorithms have resulted in the work of Dutta et al. [2016], where Lagrangian particle tracking was coupled with high-resolution Large Eddy Simulations (LES) to model the complex and highly non-linear phenomenon of Bulle-Effect at diversions. Despite all the advancements in using Lagrangian particle tracking, there has not been a study that looks in detail at the limits of the model in the context of sediment transport, and also analyzes the sensitivity of the various force formulation in the force balance equation of the particles. Niño and Garcia [1994] did a similar analysis, but the vertical flow velocity distribution was modeled as the log-law. The current study extends the analysis by modeling the flow using high-resolution LES at a Reynolds number comparable to experiments of Niño et al. [1994]. Dutta et al., (2016), Large Eddy Simulation (LES) of flow and bedload transport at an idealized 90-degree diversion: insight into Bulle-Effect, River Flow 2016 - Constantinescu, Garcia & Hanes (Eds), Taylor & Francis Group, London, 101-109. Escauriaza and Sotiropoulos
Directory of Open Access Journals (Sweden)
Zhiqiang Chen
2016-03-01
Full Text Available The hydro-mechanical coupling transport process of sand production is numerically investigated with special attention paid to the bonding effect between sand grains. By coupling the lattice Boltzmann method (LBM and the discrete element method (DEM, we are able to capture particles movements and fluid flows simultaneously. In order to account for the bonding effects on sand production, a contact bond model is introduced into the LBM-DEM framework. Our simulations first examine the experimental observation of “initial sand production is evoked by localized failure” and then show that the bonding or cement plays an important role in sand production. Lower bonding strength will lead to more sand production than higher bonding strength. It is also found that the influence of flow rate on sand production depends on the bonding strength in cemented granular media, and for low bonding strength sample, the higher the flow rate is, the more severe the erosion found in localized failure zone becomes.
Liu, D.; Fu, X.; Liu, X.
2016-12-01
In nature, granular materials exist widely in water bodies. Understanding the fundamentals of solid-liquid two-phase flow, such as turbulent sediment-laden flow, is of importance for a wide range of applications. A coupling method combining computational fluid dynamics (CFD) and discrete element method (DEM) is now widely used for modeling such flows. In this method, when particles are significantly larger than the CFD cells, the fluid field around each particle should be fully resolved. On the other hand, the "unresolved" model is designed for the situation where particles are significantly smaller than the mesh cells. Using "unresolved" model, large amount of particles can be simulated simultaneously. However, there is a gap between these two situations when the size of DEM particles and CFD cell is in the same order of magnitude. In this work, the most commonly used void fraction models are tested with numerical sedimentation experiments. The range of applicability for each model is presented. Based on this, a new void fraction model, i.e., a modified version of "tri-linear" model, is proposed. Particular attention is paid to the smooth function of void fraction in order to avoid numerical instability. The results show good agreement with the experimental data and analytical solution for both single-particle motion and also group-particle motion, indicating great potential of the new void fraction model.
Albrecht, Kevin J.; Braun, Robert J.
2016-02-01
One- and 'quasi' two-dimensional (2-D) dynamic, interface charge transport models of a solid oxide fuel cell (SOFC) developed previously in a companion paper, are benchmarked against other models and simulated to evaluate the effects of coupled transport and chemistry. Because the reforming reaction can distort the concentration profiles of the species within the anode, a 'quasi' 2-D model that captures porous media mass transport and electrochemistry is required. The impact of a change in concentration at the triple-phase boundary is twofold wherein the local Nernst potential and anode exchange current densities are influenced, thereby altering the current density and temperature distributions of the cell. Thus, the dynamic response of the cell models are compared, and benchmarked against previous channel-level models to gauge the relative importance of capturing in-situ reforming phenomena on cell performance. Simulation results indicate differences in the transient electrochemical response for a step in current density where the 'quasi' 2-D model predicts a slower rise and fall in cell potential due to the additional volume of the porous media and mass transport dynamics. Delays in fuel flow rate are shown to increase the difference observed in the electrochemical response of the cells.
Energy Technology Data Exchange (ETDEWEB)
Luanjing Guo; Chuan Lu; Hai Huang; Derek R. Gaston
2012-06-01
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.
Model of the saltation transport by Discrete Element Method coupled with wind interaction
Directory of Open Access Journals (Sweden)
Oger Luc
2017-01-01
Full Text Available We study the Aeolian saltation transport problem by analysing the collision of incident energetic beads with granular packing. We investigate the collision process for the case where the incident bead and those from the packing have identical mechanical properties. We analyse the features of the consecutive collision process. We used a molecular dynamics method known as DEM (soft Discrete Element Method with 20000 particles (2D. The grains were displayed randomly in a box (250X60. A few incident disks are launched with a constant velocity and angle with high random position to initiate the flow. A wind velocity profile is applied on the flowing zone of the saltation. The velocity profile is obtained by the calculi of the counter-flow due to the local packing fraction induced by the granular flow. We analyse the evolution of the upper surface of the disk packing. In the beginning, the saltation process can be seen as the classical “splash function” in which one bead hits a fully static dense packing. Then, the quasi-fluidized upper layer of the packing creates a completely different behaviour of the “animated splash function”. The dilation of the upper surface due to the previous collisions is responsible for a need of less input energy for launching new ejected disks. This phenomenon permits to maintain a constant granular flow with a “small” wind velocity on the surface of the disk bed.
Modeling the Coupled Effects of Pore Space Geometry and Velocity on Colloid Transport and Retention
Recent experimental and theoretical work has demonstrated that pore space geometry and hydrodynamics can play an important role in colloid retention under unfavorable attachment conditions. Computer models that only consider the average pore-water velocity and a single attachment rate coefficient a...
Ganju, Neil K.; Sherwood, Christopher R.
2010-01-01
A variety of algorithms are available for parameterizing the hydrodynamic bottom roughness associated with grain size, saltation, bedforms, and wave–current interaction in coastal ocean models. These parameterizations give rise to spatially and temporally variable bottom-drag coefficients that ostensibly provide better representations of physical processes than uniform and constant coefficients. However, few studies have been performed to determine whether improved representation of these variable bottom roughness components translates into measurable improvements in model skill. We test the hypothesis that improved representation of variable bottom roughness improves performance with respect to near-bed circulation, bottom stresses, or turbulence dissipation. The inner shelf south of Martha’s Vineyard, Massachusetts, is the site of sorted grain-size features which exhibit sharp alongshore variations in grain size and ripple geometry over gentle bathymetric relief; this area provides a suitable testing ground for roughness parameterizations. We first establish the skill of a nested regional model for currents, waves, stresses, and turbulent quantities using a uniform and constant roughness; we then gauge model skill with various parameterization of roughness, which account for the influence of the wave-boundary layer, grain size, saltation, and rippled bedforms. We find that commonly used representations of ripple-induced roughness, when combined with a wave–current interaction routine, do not significantly improve skill for circulation, and significantly decrease skill with respect to stresses and turbulence dissipation. Ripple orientation with respect to dominant currents and ripple shape may be responsible for complicating a straightforward estimate of the roughness contribution from ripples. In addition, sediment-induced stratification may be responsible for lower stresses than predicted by the wave–current interaction model.
Shah, Khushbu; Raghavan, Sudhir; Hou, Zhanjun; Matherly, Larry H; Gangjee, Aleem
2018-05-01
All clinically used antifolates lack transport selectivity for tumors over normal cells resulting in dose-limiting toxicities. There is growing interest in developing novel tumor-targeted cytotoxic antifolates with selective transport into tumors over normal cells via the proton-coupled folate transporter (PCFT) over the ubiquitously expressed reduced folate carrier (RFC). A lack of X-ray crystal structures or predictive models for PCFT or RFC has hindered structure-aided drug design for PCFT-selective therapeutics. Four-point validated models (pharmacophores) were generated for PCFT/Activity (HBA, NI, RA, RA) and RFC/Activity (HBD, NI, HBA, HBA) based on inhibition (IC 50 ) of proliferation of isogenic Chinese hamster ovary (CHO) cells engineered to express only human PCFT or only RFC. Our results revealed substantial differences in structural features required for transport of novel molecules by these transporters which can be utilized for developing transporter-selective antifolates. Copyright © 2018 Elsevier Inc. All rights reserved.
Energy Technology Data Exchange (ETDEWEB)
Bisht, Gautam; Huang, Maoyi; Zhou, Tian; Chen, Xingyuan; Dai, Heng; Hammond, Glenn E.; Riley, William J.; Downs, Janelle L.; Liu, Ying; Zachara, John M.
2017-01-01
A fully coupled three-dimensional surface and subsurface land model is developed and applied to a site along the Columbia River to simulate three-way interactions among river water, groundwater, and land surface processes. The model features the coupling of the Community Land Model version 4.5 (CLM4.5) and a massively parallel multiphysics reactive transport model (PFLOTRAN). The coupled model, named CP v1.0, is applied to a 400 m × 400 m study domain instrumented with groundwater monitoring wells along the Columbia River shoreline. CP v1.0 simulations are performed at three spatial resolutions (i.e., 2, 10, and 20 m) over a 5-year period to evaluate the impact of hydroclimatic conditions and spatial resolution on simulated variables. Results show that the coupled model is capable of simulating groundwater–river-water interactions driven by river stage variability along managed river reaches, which are of global significance as a result of over 30 000 dams constructed worldwide during the past half-century. Our numerical experiments suggest that the land-surface energy partitioning is strongly modulated by groundwater–river-water interactions through expanding the periodically inundated fraction of the riparian zone, and enhancing moisture availability in the vadose zone via capillary rise in response to the river stage change. Meanwhile, CLM4.5 fails to capture the key hydrologic process (i.e., groundwater–river-water exchange) at the site, and consequently simulates drastically different water and energy budgets. Furthermore, spatial resolution is found to significantly impact the accuracy of estimated the mass exchange rates at the boundaries of the aquifer, and it becomes critical when surface and subsurface become more tightly coupled with groundwater table within 6 to 7 meters below the surface. Inclusion of lateral subsurface flow influenced both the surface energy budget and subsurface transport processes as a result of river-water intrusion
Directory of Open Access Journals (Sweden)
G. Bisht
2017-12-01
Full Text Available A fully coupled three-dimensional surface and subsurface land model is developed and applied to a site along the Columbia River to simulate three-way interactions among river water, groundwater, and land surface processes. The model features the coupling of the Community Land Model version 4.5 (CLM4.5 and a massively parallel multiphysics reactive transport model (PFLOTRAN. The coupled model, named CP v1.0, is applied to a 400 m × 400 m study domain instrumented with groundwater monitoring wells along the Columbia River shoreline. CP v1.0 simulations are performed at three spatial resolutions (i.e., 2, 10, and 20 m over a 5-year period to evaluate the impact of hydroclimatic conditions and spatial resolution on simulated variables. Results show that the coupled model is capable of simulating groundwater–river-water interactions driven by river stage variability along managed river reaches, which are of global significance as a result of over 30 000 dams constructed worldwide during the past half-century. Our numerical experiments suggest that the land-surface energy partitioning is strongly modulated by groundwater–river-water interactions through expanding the periodically inundated fraction of the riparian zone, and enhancing moisture availability in the vadose zone via capillary rise in response to the river stage change. Meanwhile, CLM4.5 fails to capture the key hydrologic process (i.e., groundwater–river-water exchange at the site, and consequently simulates drastically different water and energy budgets. Furthermore, spatial resolution is found to significantly impact the accuracy of estimated the mass exchange rates at the boundaries of the aquifer, and it becomes critical when surface and subsurface become more tightly coupled with groundwater table within 6 to 7 meters below the surface. Inclusion of lateral subsurface flow influenced both the surface energy budget and subsurface transport processes as a result
Bisht, Gautam; Huang, Maoyi; Zhou, Tian; Chen, Xingyuan; Dai, Heng; Hammond, Glenn E.; Riley, William J.; Downs, Janelle L.; Liu, Ying; Zachara, John M.
2017-12-01
A fully coupled three-dimensional surface and subsurface land model is developed and applied to a site along the Columbia River to simulate three-way interactions among river water, groundwater, and land surface processes. The model features the coupling of the Community Land Model version 4.5 (CLM4.5) and a massively parallel multiphysics reactive transport model (PFLOTRAN). The coupled model, named CP v1.0, is applied to a 400 m × 400 m study domain instrumented with groundwater monitoring wells along the Columbia River shoreline. CP v1.0 simulations are performed at three spatial resolutions (i.e., 2, 10, and 20 m) over a 5-year period to evaluate the impact of hydroclimatic conditions and spatial resolution on simulated variables. Results show that the coupled model is capable of simulating groundwater-river-water interactions driven by river stage variability along managed river reaches, which are of global significance as a result of over 30 000 dams constructed worldwide during the past half-century. Our numerical experiments suggest that the land-surface energy partitioning is strongly modulated by groundwater-river-water interactions through expanding the periodically inundated fraction of the riparian zone, and enhancing moisture availability in the vadose zone via capillary rise in response to the river stage change. Meanwhile, CLM4.5 fails to capture the key hydrologic process (i.e., groundwater-river-water exchange) at the site, and consequently simulates drastically different water and energy budgets. Furthermore, spatial resolution is found to significantly impact the accuracy of estimated the mass exchange rates at the boundaries of the aquifer, and it becomes critical when surface and subsurface become more tightly coupled with groundwater table within 6 to 7 meters below the surface. Inclusion of lateral subsurface flow influenced both the surface energy budget and subsurface transport processes as a result of river-water intrusion into the
Coupled flow and salinity transport modelling in semi-arid environments
DEFF Research Database (Denmark)
Bauer-Gottwein, Peter; Held, R.J.; Zimmermann, S.
2006-01-01
. A freshwater aquifer located around an ephemeral stream is depleted by the combined effect of transpiration and pumping. Quantitative system analysis reveals that the amount of water taken by transpiration is far more than the quantities pumped for water supply. Furthermore, the salinity distribution...... in and around Shashe River Valley as well as its temporal dynamics can be satisfactorily reproduced if the transpiration is modelled as a function of groundwater salinity. The location and dynamics of the saltwater–freshwater interface are highly sensitive to the parameterization of evaporative...... groundwater model was able to reproduce the long-term development of the freshwater lens located in Shashe River Valley as well as the decline in piezometric heads observed over the last decade. Furthermore, the old age of the saline water surrounding the central freshwater lens could be explained....
DEFF Research Database (Denmark)
Friedrichsen, G M; Nielsen, C U; Steffansen, B
2001-01-01
The human peptide transporter, hPepT1, situated in the small intestine, may be exploited to increase absorption of drugs or model drugs by attaching them to a dipeptide, which is recognised by hPepT1. A synthetic protocol for this kind of model prodrugs was developed, in which model drugs...
DEFF Research Database (Denmark)
Friedrichsen, G; Nielsen, Carsten Uhd; Steffansen, Bente
2001-01-01
The human peptide transporter, hPepT1, situated in the small intestine, may be exploited to increase absorption of drugs or model drugs by attaching them to a dipeptide, which is recognised by hPepT1. A synthetic protocol for this kind of model prodrugs was developed, in which model drugs...
Klammler, G.; Rock, G.; Kupfersberger, H.; Fank, J.
2012-04-01
interval of every hydrotope vertical profile until the lowest observed groundwater table is reached. The fluctuation range of the phreatic surface is also discretized in 10 cm intervals and used as outflow boundary condition. By this procedure, the influence of the groundwater table on the water and nitrate mass leaving the unsaturated can be considered taken into account varying soil horizons. To cover saturated flow in the WLF aquifer a 2-dimensional transient horizontal flow and solute transport model is set up. A sequential coupling between the two models is implemented, i.e. a unidirectional transfer of recharge and nitrate mass outflow from the hydrotopes to the saturated compartment. For this purpose, a one-time assignment between the spatial discretization of the hydrotopes and the finite element mesh has to be set up. The resulting groundwater table computed for a given time step with the input from SIMWASER/STOTRASIM is then used to extract the corresponding water and nitrate mass values from the look-up table to be used for the consecutive time step. This process is being repeated until the end of the simulation period. Within this approach there is no direct feedback between the unsaturated and the saturated aquifer compartment, i.e. there is no simultaneous (within the same time step) update of the pressure head - unsaturated head relationship at the soil and the phreatic surface (like is shown e.g. in Walsum and Groedendijk, 2008). For the dominating coarse sand conditions of the WLF aquifer we believe that this simplification is not of further relevance. For higher soil moisture contents (i.e. almost full saturation near the groundwater table) the curve returns to specific retention within a short vertical distance. Thus, there might only be mutual impact between soil and phreatic surface conditions for shallow groundwater tables. However, it should be mentioned here that all other processes in the two compartments (including capillary rise due to clay rich
International Nuclear Information System (INIS)
Baechler, S.; Croise, J.; Altmann, S.
2010-01-01
Document available in extended abstract form only. Fine-grained saturated porous materials can act as a semi-permeable osmotic membrane when exposed to a solute concentration gradient. The ions diffusion is hindered while water movement towards higher concentrations takes place in the semi-permeable membrane. The capacity of the fine-grained porous material to act as a semi permeable osmotic membrane is referred to as the osmotic efficiency (its value is 1 when the membranes is ideal, less than 1 when the membrane is leaky, allowing diffusion). The efficiency to retain ions in solution is dependent on the thickness of the diffuse double layer which itself depends on the solution concentration in the membrane. Clay rich formations have been shown to act as non-ideal semi-permeable membrane. Andra is investigating the Callovo-Oxfordian clay as a host rock for intermediate-level to high-level radioactive waste. In this context, it has been feared that osmotic water flows generated by the release of sodium nitrate salt in high concentrations, out of intermediate radioactive bituminous waste, could induce important over-pressures. The latest would eventually lead to fracturing of the host rock around the waste disposal drifts. The purpose of the present study was to develop a simulation code with the capacity to assess the potential impact of osmosis on: the re-saturation of the waste disposal drifts, the pressure evolution and the solute transport in and around a waste disposal drift. A chemo-osmotic coupled flow and transport model was implemented using the FlexPDE-finite element library. Our model is based on the chemo-osmotic formulation developed by Bader and Kooi, 2005. The model has been extended to highly concentrated solutions based on Pitzer's equation. In order to assess the impact of osmotic flow on the re-saturation time, the model was also designed to allow unsaturated flow modelling. The model configuration consists of an initially unsaturated 2D
Jiang, Yueyang; Zhuang, Qianlai; O'Donnell, Jonathan A.
2012-01-01
Thawing and freezing processes are key components in permafrost dynamics, and these processes play an important role in regulating the hydrological and carbon cycles in the northern high latitudes. In the present study, we apply a well-developed soil thermal model that fully couples heat and water transport, to simulate the thawing and freezing processes at daily time steps across multiple sites that vary with vegetation cover, disturbance history, and climate. The model performance was evaluated by comparing modeled and measured soil temperatures at different depths. We use the model to explore the influence of climate, fire disturbance, and topography (north- and south-facing slopes) on soil thermal dynamics. Modeled soil temperatures agree well with measured values for both boreal forest and tundra ecosystems at the site level. Combustion of organic-soil horizons during wildfire alters the surface energy balance and increases the downward heat flux through the soil profile, resulting in the warming and thawing of near-surface permafrost. A projection of 21st century permafrost dynamics indicates that as the climate warms, active layer thickness will likely increase to more than 3 meters in the boreal forest site and deeper than one meter in the tundra site. Results from this coupled heat-water modeling approach represent faster thaw rates than previously simulated in other studies. We conclude that the discussed soil thermal model is able to well simulate the permafrost dynamics and could be used as a tool to analyze the influence of climate change and wildfire disturbance on permafrost thawing.
Hansen, Scott K.; Kueper, Bernard H.
2014-01-01
This paper concerns a new modeling approach to multicomponent NAPL dissolution and transport, based on analytic solutions and Laguerre series. This approach allows virtually any of the numerous existing 1-D analytic transport solutions in the literature to be coupled with arbitrary boundary conditions stemming from nonlinear NAPL dissolution, as dictated by Raoult's Law. A computer implementation of this approach to coupled dissolution and transport in parallel fractures—which no other screening tool known to the authors covers—is presented. This is verified against an existing analytic transport solution that assumes a constant boundary condition. Subsequently, the model is demonstrated via a study of separation of PAH and phenolic plumes generated by dissolution of creosote, using the new computer implementation. The PAH and phenolic constituents of creosote strongly differ in both their dissolution and their transport behavior, and this is shown to necessitate the use of a tool that can account for both processes, such as the one developed here. We also find the possibility of PAH and phenolic plumes becoming entirely disjoint.
Coupled electric and transport phenomena in porous media
Li, Shuai
2014-01-01
The coupled electrical and transport properties of clay-containing porous media are the topics of interest in this study. Both experimental and numerical (pore network modeling) techniques are employed to gain insight into the macro-scale interaction between electrical and solute transport phenomena
A coupled RL and transport model for mixed-field proton irradiation of Al2O3:C
DEFF Research Database (Denmark)
Greilich, Steffen; Edmund, Jens Morgenthaler; Jain, Mayank
2008-01-01
effects and inelastic hadronic scattering occur in proton therapy dosimetry. To investigate these aspects in relation to our system, we have combined simulation of particle transportation with a luminescence generation code based on track structure theory. The model was found to qualitatively reproduce...
Coupled electron-photon radiation transport
International Nuclear Information System (INIS)
Lorence, L.; Kensek, R.P.; Valdez, G.D.; Drumm, C.R.; Fan, W.C.; Powell, J.L.
2000-01-01
Massively-parallel computers allow detailed 3D radiation transport simulations to be performed to analyze the response of complex systems to radiation. This has been recently been demonstrated with the coupled electron-photon Monte Carlo code, ITS. To enable such calculations, the combinatorial geometry capability of ITS was improved. For greater geometrical flexibility, a version of ITS is under development that can track particles in CAD geometries. Deterministic radiation transport codes that utilize an unstructured spatial mesh are also being devised. For electron transport, the authors are investigating second-order forms of the transport equations which, when discretized, yield symmetric positive definite matrices. A novel parallelization strategy, simultaneously solving for spatial and angular unknowns, has been applied to the even- and odd-parity forms of the transport equation on a 2D unstructured spatial mesh. Another second-order form, the self-adjoint angular flux transport equation, also shows promise for electron transport
Palmer, T S
2003-01-01
In this NEER project, researchers from Oregon State University have investigated the limitations of the treatment of two-phase coolants as a homogeneous mixture in neutron transport calculations. Improved methods of calculating the neutron distribution in binary stochastic mixtures have been developed over the past 10-15 years and are readily available in the transport literature. These methods are computationally more expensive than the homogeneous (or atomic mix) models, but can give much more accurate estimates of ensemble average fluxes and reaction rates provided statistical descriptions of the distributions of the two materials are know. A thorough review of the two-phase flow literature has been completed and the relevant mixture distributions have been identified. Using these distributions, we have performed Monte Carlo criticality calculations of fuel assemblies to assess the accuracy of the atomic mix approximation when compared to a resolved treatment of the two-phase coolant. To understand the ben...
Structure of a bacterial energy-coupling factor transporter.
Wang, Tingliang; Fu, Guobin; Pan, Xiaojing; Wu, Jianping; Gong, Xinqi; Wang, Jiawei; Shi, Yigong
2013-05-09
The energy-coupling factor (ECF) transporters constitute a novel family of conserved membrane transporters in prokaryotes that have a similar domain organization to the ATP-binding cassette transporters. Each ECF transporter comprises a pair of cytosolic ATPases (the A and A' components, or EcfA and EcfA'), a membrane-embedded substrate-binding protein (the S component, or EcfS) and a transmembrane energy-coupling component (the T component, or EcfT) that links the EcfA-EcfA' subcomplex to EcfS. The structure and transport mechanism of the quaternary ECF transporter remain largely unknown. Here we report the crystal structure of a nucleotide-free ECF transporter from Lactobacillus brevis at a resolution of 3.5 Å. The T component has a horseshoe-shaped open architecture, with five α-helices as transmembrane segments and two cytoplasmic α-helices as coupling modules connecting to the A and A' components. Strikingly, the S component, thought to be specific for hydroxymethyl pyrimidine, lies horizontally along the lipid membrane and is bound exclusively by the five transmembrane segments and the two cytoplasmic helices of the T component. These structural features suggest a plausible working model for the transport cycle of the ECF transporters.
Kumar, Nirnimesh; Voulgaris, George; Warner, John C.; Olabarrieta, Maitane
2012-01-01
The coupled ocean-atmosphere-wave-sediment transport modeling system (COAWST) enables simulations that integrate oceanic, atmospheric, wave and morphological processes in the coastal ocean. Within the modeling system, the three-dimensional ocean circulation module (ROMS) is coupled with the wave generation and propagation model (SWAN) to allow full integration of the effect of waves on circulation and vice versa. The existing wave-current coupling component utilizes a depth dependent radiation stress approach. In here we present a new approach that uses the vortex force formalism. The formulation adopted and the various parameterizations used in the model as well as their numerical implementation are presented in detail. The performance of the new system is examined through the presentation of four test cases. These include obliquely incident waves on a synthetic planar beach and a natural barred beach (DUCK' 94); normal incident waves on a nearshore barred morphology with rip channels; and wave-induced mean flows outside the surf zone at the Martha's Vineyard Coastal Observatory (MVCO).
Energy Technology Data Exchange (ETDEWEB)
Fujii, Hikari; Itoi, Ryuichi [Department of Earth Resources Engineering, Faculty of Engineering, Kyushu University, Motooka 744, Nishi-ku, Fukuoka 819-0395 (Japan); Inatomi, Tadasuke [YBM Co. Ltd., Kishiyama 589-10 Kitahata, Karatsu 847-1211 (Japan); Uchida, Youhei [Geological Survey of Japan, AIST Tsukuba Central 7, Tsukuba 305-8567 (Japan)
2007-10-15
The thermophysical properties of subsurface materials (soils, sediments and rocks) and groundwater flow strongly affect the heat exchange rates of ground heat exchangers (GHEs). These rates can be maximized and the installation costs of the ground-coupled heat pump (GCHP) systems reduced by developing suitability maps based on local geological and hydrological information. Such maps were generated for the Chikushi Plain (western Japan) using field-survey data and a numerical modeling study. First, a field-wide groundwater model was developed for the area and the results matched against measured groundwater levels and vertical temperature profiles. Single GHE models were then constructed to simulate the heat exchange performance at different locations in the plain. Finally, suitability maps for GCHP systems were prepared using the results from the single GHE models. Variations in the heat exchange rates of over 40% revealed by the map were ascribed to differences in the GHE locations, confirming how important it is to use appropriate thermophysical data when designing GCHP systems. (author)
Directory of Open Access Journals (Sweden)
Ezio Crestaz
2012-09-01
Full Text Available Implementation of groundwater flow and transport numerical models is generally a challenge, time-consuming and financially-demanding task, in charge to specialized modelers and consulting firms. At a later stage, within clearly stated limits of applicability, these models are often expected to be made available to less knowledgeable personnel to support/design and running of predictive simulations within more familiar environments than specialized simulation systems. GIS systems coupled with spatial databases appear to be ideal candidates to address problem above, due to their much wider diffusion and expertise availability. Current paper discusses the issue from a tight-coupling architecture perspective, aimed at integration of spatial databases, GIS and numerical simulation engines, addressing both observed and computed data management, retrieval and spatio-temporal analysis issues. Observed data can be migrated to the central database repository and then used to set up transient simulation conditions in the background, at run time, while limiting additional complexity and integrity failure risks as data duplication during data transfer through proprietary file formats. Similarly, simulation scenarios can be set up in a familiar GIS system and stored to spatial database for later reference. As numerical engine is tightly coupled with the GIS, simulations can be run within the environment and results themselves saved to the database. Further tasks, as spatio-temporal analysis (i.e. for postcalibration auditing scopes, cartography production and geovisualization, can then be addressed using traditional GIS tools. Benefits of such an approach include more effective data management practices, integration and availability of modeling facilities in a familiar environment, streamlining spatial analysis processes and geovisualization requirements for the non-modelers community. Major drawbacks include limited 3D and time-dependent support in
Zhu, Junqi; Dai, Zhanwu; Vivin, Philippe; Gambetta, Gregory A; Henke, Michael; Peccoux, Anthony; Ollat, Nathalie; Delrot, Serge
2017-12-23
Predicting both plant water status and leaf gas exchange under various environmental conditions is essential for anticipating the effects of climate change on plant growth and productivity. This study developed a functional-structural grapevine model which combines a mechanistic understanding of stomatal function and photosynthesis at the leaf level (i.e. extended Farqhuhar-von Caemmerer-Berry model) and the dynamics of water transport from soil to individual leaves (i.e. Tardieu-Davies model). The model included novel features that account for the effects of xylem embolism (fPLC) on leaf hydraulic conductance and residual stomatal conductance (g0), variable root and leaf hydraulic conductance, and the microclimate of individual organs. The model was calibrated with detailed datasets of leaf photosynthesis, leaf water potential, xylem sap abscisic acid (ABA) concentration and hourly whole-plant transpiration observed within a soil drying period, and validated with independent datasets of whole-plant transpiration under both well-watered and water-stressed conditions. The model well captured the effects of radiation, temperature, CO2 and vapour pressure deficit on leaf photosynthesis, transpiration, stomatal conductance and leaf water potential, and correctly reproduced the diurnal pattern and decline of water flux within the soil drying period. In silico analyses revealed that decreases in g0 with increasing fPLC were essential to avoid unrealistic drops in leaf water potential under severe water stress. Additionally, by varying the hydraulic conductance along the pathway (e.g. root and leaves) and changing the sensitivity of stomatal conductance to ABA and leaf water potential, the model can produce different water use behaviours (i.e. iso- and anisohydric). The robust performance of this model allows for modelling climate effects from individual plants to fields, and for modelling plants with complex, non-homogenous canopies. In addition, the model provides a
DEFF Research Database (Denmark)
Michel, Alexander; Geiker, Mette Rica; Stang, Henrik
2015-01-01
models are sketched to describe (i) transport of heat and matter in porous media as well as phase assemblage in hardened Portland cement, (ii) corrosion of reinforcement, and (iii) material performance including corrosion-induced damages on the meso and macro scale. The presented modelling framework...... is fully coupled, i.e. information, such as temperature and moisture distribution, phase assemblage, corrosion current density, damage state of concrete cover, etc., are continuously exchanged between the models. Although not explicitly outlined in this paper, such an analysis may be further integrated...... within structural performance modelling and a full life cycle assessment to support comprehensive decision-making in order to minimize environmental, social, and economic impacts associated with the decades-long service life of reinforced concrete elements and structures....
Sturtz, Timothy M; Schichtel, Bret A; Larson, Timothy V
2014-10-07
Source contributions to total fine particle carbon predicted by a chemical transport model (CTM) were incorporated into the positive matrix factorization (PMF) receptor model to form a receptor-oriented hybrid model. The level of influence of the CTM versus traditional PMF was varied using a weighting parameter applied to an object function as implemented in the Multilinear Engine (ME-2). The methodology provides the ability to separate features that would not be identified using PMF alone, without sacrificing fit to observations. The hybrid model was applied to IMPROVE data taken from 2006 through 2008 at Monture and Sula Peak, Montana. It was able to separately identify major contributions of total carbon (TC) from wildfires and minor contributions from biogenic sources. The predictions of TC had a lower cross-validated RMSE than those from either PMF or CTM alone. Two unconstrained, minor features were identified at each site, a soil derived feature with elevated summer impacts and a feature enriched in sulfate and nitrate with significant, but sporadic contributions across the sampling period. The respective mean TC contributions from wildfires, biogenic emissions, and other sources were 1.18, 0.12, and 0.12 ugC/m(3) at Monture and 1.60, 0.44, and 0.06 ugC/m(3) at Sula Peak.
Directory of Open Access Journals (Sweden)
Sydney Moser
2016-07-01
Full Text Available While the potential of dietary phenolics to mitigate glycemic response has been proposed, the translation of these effects to phenolic rich foods such as 100% grape juice (GJ remains unclear. Initial in vitro screening of GJ phenolic extracts from American grape varieties (V. labrusca; Niagara and Concord suggested limited inhibitory capacity for amylase and α-glucosidase (6.2%–11.5% inhibition; p < 0.05. Separately, all GJ extracts (10–100 µM total phenolics did reduce intestinal trans-epithelial transport of deuterated glucose (d7-glu and fructose (d7-fru by Caco-2 monolayers in a dose-dependent fashion, with 60 min d7-glu/d7-fru transport reduced 10%–38% by GJ extracts compared to control. To expand on these findings by assessing the ability of 100% GJ to modify starch digestion and glucose transport from a model starch-rich meal, 100% Niagara and Concord GJ samples were combined with a starch rich model meal (1:1 and 1:2 wt:wt and glucose release and transport were assessed in a coupled in vitro digestion/Caco-2 cell model. Digestive release of glucose from the starch model meal was decreased when digested in the presence of GJs (5.9%–15% relative to sugar matched control. Furthermore, transport of d7-glu was reduced 10%–38% by digesta containing bioaccessible phenolics from Concord and Niagara GJ compared to control. These data suggest that phenolics present in 100% GJ may alter absorption of monosaccharides naturally present in 100% GJ and may potentially alter glycemic response if consumed with a starch rich meal.
International Nuclear Information System (INIS)
Hardin, Emmanuelle
1999-01-01
The study of cation interactions with solid materials is useful in order to define the chemistry interaction component of the MIMICC project (Multidimensional Instrumented Module for Investigations on chemistry-transport Coupled Codes). This project will validate the chemistry-transport coupled codes. Database have to be supplied on the cesium or ytterbium interactions with solid materials in suspension. The solid materials are: a strong cation exchange resin, a natural sand which presents small impurities, and a zirconium phosphate. The cation exchange resin is useful to check that the surface complexation theory can be applied on a pure cation exchanger. The sand is a natural material, and its isotherms will be interpreted using pure oxide-cation system data, such as pure silica-cation data. Then the study on the zirconium phosphate salt is interesting because of the increasing complexity in the processes (dissolution, sorption and co-precipitation). These data will enable to approach natural systems, constituted by several complex solids which can interfere on each other. These data can also be used for chemistry-transport coupled codes. Potentiometric titration, sorption isotherms, sorption kinetics, cation surface saturation curves are made, in order to obtain the different parameters relevant to the cation sorption at the solid surface, for each solid-electrolyte-cation system. The influence of different parameters such as ionic strength, pH, and electrolyte is estimated. All the experimental curves are fitted with FITEQL code based on the surface complexation theory using the constant capacitance model, in order to give a mechanistic interpretation of the ion retention phenomenon at the solid surface. The speciation curves of all systems are plotted, using the FITEQL code too. Systems with an increasing complexity are studied: dissolution, sorption and coprecipitation coexist in the cation-salt systems. Then the data obtained on each single solid, considered
Energy Technology Data Exchange (ETDEWEB)
Tillier, E
2007-09-15
In this work, we present some results about the coupling between transport and geochemistry for the modelling and the simulation of CO{sub 2} geological storage. We present a multiphase flow model and a geochemical model which enables to describe a coupled reactive multiphase flow problem. We then propose two methods of resolution, the first one is a global method, the other one is a splitting method which is used at the IFP in the software COORES. The splitting is based on physical assumptions. The coupling method used is a non iterative method, in which the splitting error is corrected by adding a penalization term. A convergence study shows that this scheme converges to the same solution as the global scheme. A part of this PhD is dedicated to diffusion and dispersion phenomena. We are interested in this term because it cannot be integrated easily in a splitting scheme, if the reactive transport is solved locally (which is necessary to use local time-step). After having highlighted the importance of this term on a representative test case, we show some difficulties encountered to integrate it in a splitting scheme. Finally, we study a miscible multiphase flow problem in 1D from a mathematical point of view. The difficulties arise with the non linearity due to the non zero gas solubility in water. We propose a definition for the weak solution of this problem and its existence is shown thanks to the convergence of a finite volume scheme. (O.M.)
Samper, J.; Font, I.; Yang, C.; Montenegro, L.
2004-12-01
The reference concept for a HLW repository in clay in Spain includes a 75 cm thick bentonite buffer which surrounds canisters. A concrete sustainment 20 cm thick is foreseen between the bentonite buffer and the clay formation. The long term geochemical evolution of the near field is affected by a high-pH hyperalkaline plume induced by concrete. Numerical models of multicomponent reactive transport have been developped in order to quantify the evolution of the system over 1 Ma. Water flow is negligible once the bentonite buffer is saturated after about 20 years. Therefore, solute transport occurs mainly by diffusion. Models account for aqueous complexation, acid-base and redox reactions, cation exchange, and mineral dissolution precipitation in the bentonite, the concrete and the clay formation. Numerical results obtained witth CORE2D indicate that the high-pH plume causes significant changes in porewater chemistry both in the bentonite buffer and the clay formation. Porosity changes caused by mineral dissolution/precipitation are extremely important. Therefore, coupled modes of diffusion and reactive transport accounting for changes in porosity caused by mineral precipitation are required in order to obtain realistic predictions.
Transport zonation limits coupled nitrification-denitrification in permeable sediments
DEFF Research Database (Denmark)
Kessler, Adam J.; Glud, Ronnie N.; Cardenas, M. Bayani
2013-01-01
into the coupling between ammonification, nitrification and denitrification in stationary sand ripples, we combined the diffusion equilibrium thin layer (DET) gel technique with a computational reactive transport biogeochemical model. The former approach provided high-resolution two-dimensional distributions of NO3......- and N-15-N-2 gas. The measured two-dimensional profiles correlate with computational model simulations, showing a deep pool of N-2 gas forming, and being advected to the surface below ripple peaks. Further isotope pairing calculations on these data indicate that coupled nitrification-denitrification......Measurement of biogeochemical processes in permeable sediments (including the hyporheic zone) is difficult because of complex multidimensional advective transport. This is especially the case for nitrogen cycling, which involves several coupled redox-sensitive reactions. To provide detailed insight...
COUPLED CHEMOTAXIS FLUID MODEL
LORZ, ALEXANDER
2010-06-01
We consider a model system for the collective behavior of oxygen-driven swimming bacteria in an aquatic fluid. In certain parameter regimes, such suspensions of bacteria feature large-scale convection patterns as a result of the hydrodynamic interaction between bacteria. The presented model consist of a parabolicparabolic chemotaxis system for the oxygen concentration and the bacteria density coupled to an incompressible Stokes equation for the fluid driven by a gravitational force of the heavier bacteria. We show local existence of weak solutions in a bounded domain in d, d = 2, 3 with no-flux boundary condition and in 2 in the case of inhomogeneous Dirichlet conditions for the oxygen. © 2010 World Scientific Publishing Company.
DEFF Research Database (Denmark)
Pecenko, R.; Hozjan, Tomaz; Svensson, Staffan
2014-01-01
The aim of this study is to present precise numerical formulation to determine temperature and moisture state of timber in the situation prior pyrolysis. The strong formulations needed for an accurate description of the physics are presented and discussed as well as their coupling terms. From the...
DEFF Research Database (Denmark)
Pečenko, Robert; Huč, Sabina; Turk, Goran
2014-01-01
In this paper we present results of numerical analysis of timber beam exposed to fire. The numerical procedure is divided into two physically separated but closely related phases. In the first phase coupled problem of moisture and heat transfer over the timber beam is numerically solved using the...... the enhanced finite element method. The results of the first computational stage were used as the input data for the numerical analysis of mechanical response of timber element....
Energy Technology Data Exchange (ETDEWEB)
Biondo, Elliott D [ORNL; Ibrahim, Ahmad M [ORNL; Mosher, Scott W [ORNL; Grove, Robert E [ORNL
2015-01-01
Detailed radiation transport calculations are necessary for many aspects of the design of fusion energy systems (FES) such as ensuring occupational safety, assessing the activation of system components for waste disposal, and maintaining cryogenic temperatures within superconducting magnets. Hybrid Monte Carlo (MC)/deterministic techniques are necessary for this analysis because FES are large, heavily shielded, and contain streaming paths that can only be resolved with MC. The tremendous complexity of FES necessitates the use of CAD geometry for design and analysis. Previous ITER analysis has required the translation of CAD geometry to MCNP5 form in order to use the AutomateD VAriaNce reducTion Generator (ADVANTG) for hybrid MC/deterministic transport. In this work, ADVANTG was modified to support CAD geometry, allowing hybrid (MC)/deterministic transport to be done automatically and eliminating the need for this translation step. This was done by adding a new ray tracing routine to ADVANTG for CAD geometries using the Direct Accelerated Geometry Monte Carlo (DAGMC) software library. This new capability is demonstrated with a prompt dose rate calculation for an ITER computational benchmark problem using both the Consistent Adjoint Driven Importance Sampling (CADIS) method an the Forward Weighted (FW)-CADIS method. The variance reduction parameters produced by ADVANTG are shown to be the same using CAD geometry and standard MCNP5 geometry. Significant speedups were observed for both neutrons (as high as a factor of 7.1) and photons (as high as a factor of 59.6).
Modelling of Transport Phenomena
K., Itoh; S.-I., Itoh; A., Fukuyama
1993-01-01
In this review article, we discuss key features of the transport phenomena and theoretical modelling to understand them. Experimental observations have revealed the nature of anomalous transport, i.e., the enhancement of the transport coefficients by the gradients of the plasma profiles, the pinch phenomena, the radial profile of the apomalous transport coefficients, the variation of the transport among the Bohm diffusion, Pseudo-classical confinement, L-mode and variety of improved confineme...
Coupled Transport Phenomena in the Opalinus Clay: Implications for Radionuclide Transport
International Nuclear Information System (INIS)
Soler, J.M.
1999-09-01
performance, in agreement with the previous estimates. Finally, the results of two- and three-dimensional simple flow models incorporating advection (Darcy's law) and thermal osmosis show that, under the conditions in the vicinity of the repository at the time scales of interest, the advective component of flow will oppose and cancel the thermal-osmotic component. After evaluating the different coupled transport mechanisms, the conclusion is that coupled phenomena will only have a very minor impact on radionuclide transport in the Opalinus Clay, at least under the conditions at times equal to or greater than the expected lifetime of the waste canisters (about 1000 years). (author)
Briant, Régis; Tuccella, Paolo; Deroubaix, Adrien; Khvorostyanov, Dmitry; Menut, Laurent; Mailler, Sylvain; Turquety, Solène
2017-02-01
The presence of airborne aerosols affects the meteorology as it induces a perturbation in the radiation budget, the number of cloud condensation nuclei and the cloud micro-physics. Those effects are difficult to model at regional scale as regional chemistry-transport models are usually driven by a distinct meteorological model or data. In this paper, the coupling of the CHIMERE chemistry-transport model with the WRF meteorological model using the OASIS3-MCT coupler is presented. WRF meteorological fields along with CHIMERE aerosol optical properties are exchanged through the coupler at a high frequency in order to model the aerosol-radiation interactions. The WRF-CHIMERE online model has a higher computational burden than both models run separately in offline mode (up to 42 % higher). This is mainly due to some additional computations made within the models such as more frequent calls to meteorology treatment routines or calls to optical properties computation routines. On the other hand, the overall time required to perform the OASIS3-MCT exchanges is not significant compared to the total duration of the simulations. The impact of the coupling is evaluated on a case study over Europe, northern Africa, the Middle East and western Asia during the summer of 2012, through comparisons of the offline and two online simulations (with and without the aerosol optical properties feedback) to observations of temperature, aerosol optical depth (AOD) and surface PM10 (particulate matter with diameters lower than 10 µm) concentrations. The result shows that using the optical properties feedback induces a radiative forcing (average forcing of -4.8 W m-2) which creates a perturbation in the average surface temperatures over desert areas (up to 2.6° locally) along with an increase in both AOD and PM10 concentrations.
Lajaunie-Salla, Katixa; Wild-Allen, Karen; Sottolichio, Aldo; Thouvenin, Bénédicte; Litrico, Xavier; Abril, Gwenaël
2017-10-01
Estuaries are increasingly degraded due to coastal urban development and are prone to hypoxia problems. The macro-tidal Gironde Estuary is characterized by a highly concentrated turbidity maximum zone (TMZ). Field observations show that hypoxia occurs in summer in the TMZ at low river flow and a few days after the spring tide peak. In situ data highlight lower dissolved oxygen (DO) concentrations around the city of Bordeaux, located in the upper estuary. Interactions between multiple factors limit the understanding of the processes controlling the dynamics of hypoxia. A 3D biogeochemical model was developed, coupled with hydrodynamics and a sediment transport model, to assess the contribution of the TMZ and the impact of urban effluents through wastewater treatment plants (WWTPs) and sewage overflows (SOs) on hypoxia. Our model describes the transport of solutes and suspended material and the biogeochemical mechanisms impacting oxygen: primary production, degradation of all organic matter (i.e. including phytoplankton respiration, degradation of river and urban watershed matter), nitrification and gas exchange. The composition and the degradation rates of each variable were characterized by in situ measurements and experimental data from the study area. The DO model was validated against observations in Bordeaux City. The simulated DO concentrations show good agreement with field observations and satisfactorily reproduce the seasonal and neap-spring time scale variations around the city of Bordeaux. Simulations show a spatial and temporal correlation between the formation of summer hypoxia and the location of the TMZ, with minimum DO centered in the vicinity of Bordeaux. To understand the contribution of the urban watershed forcing, different simulations with the presence or absence of urban effluents were compared. Our results show that in summer, a reduction of POC from SO would increase the DO minimum in the vicinity of Bordeaux by 3% of saturation. Omitting
International Nuclear Information System (INIS)
Montazer, P.; Hammermeister, D.; Ginanni, J.
1994-01-01
The long-term effect of changes in atmospheric climatological conditions on subsurface hydrological conditions in the unsaturated zone in and environments is an important factor in defining the performance of a high-level and low-level radioactive waste repositories in geological environment. Computer simulation coupled with paleohydrological studies can be used to understand and quantify the potential impact of future climatological conditions on repository performance. A-TOUGH efficiently simulates (given current state-of-the-art technology) the physical processes involved in the near-surface atmosphere and its effect on subsurface conditions. This efficiency is due to the numerical techniques used in TOUGH and the efficient computational techniques used in V-TOUGH to solve non-linear thermodynamic equations that govern the flux of vapor and energy within subsurface porous and fractured media and between these media and the atmosphere
International Nuclear Information System (INIS)
McGraw, M.
2000-01-01
The UZ Colloid Transport model development plan states that the objective of this Analysis/Model Report (AMR) is to document the development of a model for simulating unsaturated colloid transport. This objective includes the following: (1) use of a process level model to evaluate the potential mechanisms for colloid transport at Yucca Mountain; (2) Provide ranges of parameters for significant colloid transport processes to Performance Assessment (PA) for the unsaturated zone (UZ); (3) Provide a basis for development of an abstracted model for use in PA calculations
Wentzel-Bardeen singularity in coupled Luttinger liquids: Transport properties
International Nuclear Information System (INIS)
Martin, T.
1994-01-01
The recent progress on 1 D interacting electrons systems and their applications to study the transport properties of quasi one dimensional wires is reviewed. We focus on strongly correlated elections coupled to low energy acoustic phonons in one dimension. The exponents of various response functions are calculated, and their striking sensitivity to the Wentzel-Bardeen singularity is discussed. For the Hubbard model coupled to phonons the equivalent of a phase diagram is established. By increasing the filling factor towards half filling the WB singularity is approached. This in turn suppresses antiferromagnetic fluctuations and drives the system towards the superconducting regime, via a new intermediate (metallic) phase. The implications of this phenomenon on the transport properties of an ideal wire as well as the properties of a wire with weak or strong scattering are analyzed in a perturbative renormalization group calculation. This allows to recover the three regimes predicted from the divergence criteria of the response functions
Thelen, Brian; French, Nancy H F; Koziol, Benjamin W; Billmire, Michael; Owen, Robert Chris; Johnson, Jeffrey; Ginsberg, Michele; Loboda, Tatiana; Wu, Shiliang
2013-11-05
A study of the impacts on respiratory health of the 2007 wildland fires in and around San Diego County, California is presented. This study helps to address the impact of fire emissions on human health by modeling the exposure potential of proximate populations to atmospheric particulate matter (PM) from vegetation fires. Currently, there is no standard methodology to model and forecast the potential respiratory health effects of PM plumes from wildland fires, and in part this is due to a lack of methodology for rigorously relating the two. The contribution in this research specifically targets that absence by modeling explicitly the emission, transmission, and distribution of PM following a wildland fire in both space and time. Coupled empirical and deterministic models describing particulate matter (PM) emissions and atmospheric dispersion were linked to spatially explicit syndromic surveillance health data records collected through the San Diego Aberration Detection and Incident Characterization (SDADIC) system using a Generalized Additive Modeling (GAM) statistical approach. Two levels of geographic aggregation were modeled, a county-wide regional level and division of the county into six sub regions. Selected health syndromes within SDADIC from 16 emergency departments within San Diego County relevant for respiratory health were identified for inclusion in the model. The model captured the variability in emergency department visits due to several factors by including nine ancillary variables in addition to wildfire PM concentration. The model coefficients and nonlinear function plots indicate that at peak fire PM concentrations the odds of a person seeking emergency care is increased by approximately 50% compared to non-fire conditions (40% for the regional case, 70% for a geographically specific case). The sub-regional analyses show that demographic variables also influence respiratory health outcomes from smoke. The model developed in this study allows a
Coupled water transport by rat proximal tubule.
Green, R; Giebisch, G; Unwin, R; Weinstein, A M
1991-12-01
Simultaneous microperfusion of proximal tubules and peritubular capillaries in kidneys of rats anesthetized with Inactin was used to examine water reabsorption by this epithelium. Osmolality of the luminal solution was varied with changes in NaCl concentration and by the addition of raffinose. Capillary perfusates contained either low (2 g/dl) or high (16 g/dl) concentrations of albumin. We used low-bicarbonate perfusates for both lumen and capillary so that we might apply the nonequilibrium thermodynamic model of transport for a single solute (NaCl) to interpret our observations. Linear regression with the volume flux equation Jv = -Lp delta II - Lp sigma delta C + Jav (where Jv is volume flux, Lp is hydraulic conductance, delta II is oncotic force, sigma is osmotic reflection coefficient, delta C is salt concentration difference, and Jav is the component of Jv not attributed to transepithelial hydrostatic or osmotic forces) revealed a tubule water permeability (Pf = 0.11 +/- 0.01 cm/s) and a sigma (0.74 +/- 0.08) in agreement with previous determinations. These transport parameters were unaffected by changes in peritubular protein. We also found that Jav was substantial, approximately three-fourths of the rate of isotonic transport under these perfusion conditions. Further, this component of water transport nearly doubled with the transition from low- to high-protein peritubular capillary perfusion. When expressed as a capacity for water reabsorption against an osmotic gradient, the salt concentration differences required to null volume flux were 13.2 +/- 2.4 and 29.4 +/- 4.0 mosmol/kgH2O under low and high peritubular protein. Our data suggest that this protein effect is, most likely, an increase in solute transport by the tubule epithelial cells.
Goto, D.; Nakajima, T.; Masaki, S.
2014-12-01
Air pollution has a great impact on both climate change and human health. One effective way to tackle with these issues is a use of atmospheric aerosol-chemistry models with high-resolution in a global scale. For this purpose, we have developed an aerosol-chemistry model based on a global cloud-resolving model (GCRM), Nonhydrostatic Icosahedral Atmospheric Model (NICAM; Tomita and Satoh, Fluid. Dyn. Res. 2004; Satoh et al., J. Comput. Phys. 2008, PEPS, 2014) under MEXT/RECCA/SALSA project. In the present study, we have simulated aerosols and tropospheric ozone over Japan by our aerosol-chemistry model "NICAM-Chem" with a stretched-grid system of approximately 10 km resolution, for saving the computer resources. The aerosol and chemistry modules are based on Spectral Radiation-Transport Model for Aerosol Species (SPRINTARS; Takemura et al., J. Geophys. Res., 2005) and Chemical AGCM for Study of Atmospheric Environment and Radiative Forcing (CHASER; Sudo et al., J. Geophys. Res., 2002). We found that our model can generally reproduce both aerosols and ozone, in terms of temporal variations (daily variations of aerosols and diurnal variations of ozone). Under MEXT/RECCA/SALSA project, we also have used these results obtained by NICAM-Chem for the assessment of their impact on human health.
Transport behavior of coupled continuous-time random walks.
Dentz, Marco; Scher, Harvey; Holder, Devora; Berkowitz, Brian
2008-10-01
The origin of anomalous or non-Fickian transport in disordered media is the broad spectrum of transition rates intrinsic to these systems. A system that contains within it heterogeneities over multiple length scales is geological formations. The continuous time random walk (CTRW) framework, which has been demonstrated to be an effective means to model non-Fickian transport features in these systems and to have predictive capacities, has at its core this full spectrum represented as a joint probability density psi(s,t) of random space time displacements (s,t) . Transport in a random fracture network (RFN) has been calculated with a coupled psi(s,t) and has subsequently been shown to be approximated well by a decoupled form psi(s,t)=F(s)psi(t) . The latter form has been used extensively to model non-Fickian transport in conjunction with a velocity distribution Phi(xi),xi identical with 1v, where v is the velocity magnitude. The power-law behavior of psi(t) proportional to (-1-beta), which determines non-Fickian transport, derives from the large xi dependence of Phi(xi) . In this study we use numerical CTRW simulations to explore the expanded transport phenomena derived from a coupled psi(s,t) . Specifically, we introduce the features of a power-law dependence in the s distribution with different Phi(xi) distributions (including a constant v) coupled by t=s(xi) . Unlike Lévy flights in this coupled scenario the spatial moments of the plumes are well defined. The shapes of the plumes depend on the entire Phi(xi) distribution, i.e., both small and large xi dependence; there is a competition between long displacements (which depend on the small xi dependence) and large time events (which depend on a power law for large xi). These features give rise to an enhanced range of transport behavior with a broader scope of applications, e.g., to correlated migrations in a RFN and in heterogeneous permeability fields. The approximation to the decoupled case is investigated as a
Vibrationally coupled electron transport through single-molecule junctions
Energy Technology Data Exchange (ETDEWEB)
Haertle, Rainer
2012-04-26
Single-molecule junctions are among the smallest electric circuits. They consist of a molecule that is bound to a left and a right electrode. With such a molecular nanocontact, the flow of electrical currents through a single molecule can be studied and controlled. Experiments on single-molecule junctions show that a single molecule carries electrical currents that can even be in the microampere regime. Thereby, a number of transport phenomena have been observed, such as, for example, diode- or transistor-like behavior, negative differential resistance and conductance switching. An objective of this field, which is commonly referred to as molecular electronics, is to relate these transport phenomena to the properties of the molecule in the contact. To this end, theoretical model calculations are employed, which facilitate an understanding of the underlying transport processes and mechanisms. Thereby, one has to take into account that molecules are flexible structures, which respond to a change of their charge state by a profound reorganization of their geometrical structure or may even dissociate. It is thus important to understand the interrelation between the vibrational degrees of freedom of a singlemolecule junction and the electrical current flowing through the contact. In this thesis, we investigate vibrational effects in electron transport through singlemolecule junctions. For these studies, we calculate and analyze transport characteristics of both generic and first-principles based model systems of a molecular contact. To this end, we employ a master equation and a nonequilibrium Green's function approach. Both methods are suitable to describe this nonequilibrium transport problem and treat the interactions of the tunneling electrons on the molecular bridge non-perturbatively. This is particularly important with respect to the vibrational degrees of freedom, which may strongly interact with the tunneling electrons. We show in detail that the resulting
Olabarrieta, Maitane; Warner, John C.; Armstrong, Brandy N.; Zambon, Joseph B.; He, Ruoying
2012-01-01
The coupled ocean–atmosphere–wave–sediment transport (COAWST) modeling system was used to investigate atmosphere–ocean–wave interactions in November 2009 during Hurricane Ida and its subsequent evolution to Nor’Ida, which was one of the most costly storm systems of the past two decades. One interesting aspect of this event is that it included two unique atmospheric extreme conditions, a hurricane and a nor’easter storm, which developed in regions with different oceanographic characteristics. Our modeled results were compared with several data sources, including GOES satellite infrared data, JASON-1 and JASON-2 altimeter data, CODAR measurements, and wave and tidal information from the National Data Buoy Center (NDBC) and the National Tidal Database. By performing a series of numerical runs, we were able to isolate the effect of the interaction terms between the atmosphere (modeled with Weather Research and Forecasting, the WRF model), the ocean (modeled with Regional Ocean Modeling System (ROMS)), and the wave propagation and generation model (modeled with Simulating Waves Nearshore (SWAN)). Special attention was given to the role of the ocean surface roughness. Three different ocean roughness closure models were analyzed: DGHQ (which is based on wave age), TY2001 (which is based on wave steepness), and OOST (which considers both the effects of wave age and steepness). Including the ocean roughness in the atmospheric module improved the wind intensity estimation and therefore also the wind waves, surface currents, and storm surge amplitude. For example, during the passage of Hurricane Ida through the Gulf of Mexico, the wind speeds were reduced due to wave-induced ocean roughness, resulting in better agreement with the measured winds. During Nor’Ida, including the wave-induced surface roughness changed the form and dimension of the main low pressure cell, affecting the intensity and direction of the winds. The combined wave age- and wave steepness
Olabarrieta, Maitane; Warner, John C.; Armstrong, Brandy N.; Zambon, Joseph B.; He, Ruoying
2012-01-01
The coupled ocean–atmosphere–wave–sediment transport (COAWST) modeling system was used to investigate atmosphere–ocean–wave interactions in November 2009 during Hurricane Ida and its subsequent evolution to Nor'Ida, which was one of the most costly storm systems of the past two decades. One interesting aspect of this event is that it included two unique atmospheric extreme conditions, a hurricane and a nor'easter storm, which developed in regions with different oceanographic characteristics. Our modeled results were compared with several data sources, including GOES satellite infrared data, JASON-1 and JASON-2 altimeter data, CODAR measurements, and wave and tidal information from the National Data Buoy Center (NDBC) and the National Tidal Database. By performing a series of numerical runs, we were able to isolate the effect of the interaction terms between the atmosphere (modeled with Weather Research and Forecasting, the WRF model), the ocean (modeled with Regional Ocean Modeling System (ROMS)), and the wave propagation and generation model (modeled with Simulating Waves Nearshore (SWAN)). Special attention was given to the role of the ocean surface roughness. Three different ocean roughness closure models were analyzed: DGHQ (which is based on wave age), TY2001 (which is based on wave steepness), and OOST (which considers both the effects of wave age and steepness). Including the ocean roughness in the atmospheric module improved the wind intensity estimation and therefore also the wind waves, surface currents, and storm surge amplitude. For example, during the passage of Hurricane Ida through the Gulf of Mexico, the wind speeds were reduced due to wave-induced ocean roughness, resulting in better agreement with the measured winds. During Nor'Ida, including the wave-induced surface roughness changed the form and dimension of the main low pressure cell, affecting the intensity and direction of the winds. The combined wave age- and wave steepness
Miehe, Christian; Mauthe, Steffen; Teichtmeister, Stephan
2015-09-01
This work develops new minimization and saddle point principles for the coupled problem of Darcy-Biot-type fluid transport in porous media at fracture. It shows that the quasi-static problem of elastically deforming, fluid-saturated porous media is related to a minimization principle for the evolution problem. This two-field principle determines the rate of deformation and the fluid mass flux vector. It provides a canonically compact model structure, where the stress equilibrium and the inverse Darcy's law appear as the Euler equations of a variational statement. A Legendre transformation of the dissipation potential relates the minimization principle to a characteristic three field saddle point principle, whose Euler equations determine the evolutions of deformation and fluid content as well as Darcy's law. A further geometric assumption results in modified variational principles for a simplified theory, where the fluid content is linked to the volumetric deformation. The existence of these variational principles underlines inherent symmetries of Darcy-Biot theories of porous media. This can be exploited in the numerical implementation by the construction of time- and space-discrete variational principles, which fully determine the update problems of typical time stepping schemes. Here, the proposed minimization principle for the coupled problem is advantageous with regard to a new unconstrained stable finite element design, while space discretizations of the saddle point principles are constrained by the LBB condition. The variational principles developed provide the most fundamental approach to the discretization of nonlinear fluid-structure interactions, showing symmetric systems in algebraic update procedures. They also provide an excellent starting point for extensions towards more complex problems. This is demonstrated by developing a minimization principle for a phase field description of fracture in fluid-saturated porous media. It is designed for an
Lauvernet, Claire; Muñoz-Carpena, Rafael
2018-01-01
Vegetative filter strips are often used for protecting surface waters from pollution transferred by surface runoff in agricultural watersheds. In Europe, they are often prescribed along the stream banks, where a seasonal shallow water table (WT) could decrease the buffer zone efficiency. In spite of this potentially important effect, there are no systematic experimental or theoretical studies on the effect of this soil boundary condition on the VFS efficiency. In the companion paper (Muñoz-Carpena et al., 2018), we developed a physically based numerical algorithm (SWINGO) that allows the representation of soil infiltration with a shallow water table. Here we present the dynamic coupling of SWINGO with VFSMOD, an overland flow and transport mathematical model to study the WT influence on VFS efficiency in terms of reductions of overland flow, sediment, and pesticide transport. This new version of VFSMOD was applied to two contrasted benchmark field studies in France (sandy-loam soil in a Mediterranean semicontinental climate, and silty clay in a temperate oceanic climate), where limited testing of the model with field data on one of the sites showed promising results. The application showed that for the conditions of the studies, VFS efficiency decreases markedly when the water table is 0 to 1.5 m from the surface. In order to evaluate the relative importance of WT among other input factors controlling VFS efficiency, global sensitivity and uncertainty analysis (GSA) was applied on the benchmark studies. The most important factors found for VFS overland flow reduction were saturated hydraulic conductivity and WT depth, added to sediment characteristics and VFS dimensions for sediment and pesticide reductions. The relative importance of WT varied as a function of soil type (most important at the silty-clay soil) and hydraulic loading (rainfall + incoming runoff) at each site. The presence of WT introduced more complex responses dominated by strong interactions in
Directory of Open Access Journals (Sweden)
C. Lauvernet
2018-01-01
Full Text Available Vegetative filter strips are often used for protecting surface waters from pollution transferred by surface runoff in agricultural watersheds. In Europe, they are often prescribed along the stream banks, where a seasonal shallow water table (WT could decrease the buffer zone efficiency. In spite of this potentially important effect, there are no systematic experimental or theoretical studies on the effect of this soil boundary condition on the VFS efficiency. In the companion paper (Muñoz-Carpena et al., 2018, we developed a physically based numerical algorithm (SWINGO that allows the representation of soil infiltration with a shallow water table. Here we present the dynamic coupling of SWINGO with VFSMOD, an overland flow and transport mathematical model to study the WT influence on VFS efficiency in terms of reductions of overland flow, sediment, and pesticide transport. This new version of VFSMOD was applied to two contrasted benchmark field studies in France (sandy-loam soil in a Mediterranean semicontinental climate, and silty clay in a temperate oceanic climate, where limited testing of the model with field data on one of the sites showed promising results. The application showed that for the conditions of the studies, VFS efficiency decreases markedly when the water table is 0 to 1.5 m from the surface. In order to evaluate the relative importance of WT among other input factors controlling VFS efficiency, global sensitivity and uncertainty analysis (GSA was applied on the benchmark studies. The most important factors found for VFS overland flow reduction were saturated hydraulic conductivity and WT depth, added to sediment characteristics and VFS dimensions for sediment and pesticide reductions. The relative importance of WT varied as a function of soil type (most important at the silty-clay soil and hydraulic loading (rainfall + incoming runoff at each site. The presence of WT introduced more complex responses dominated by strong
Friedel, Michael J.
2001-01-01
This report describes a model for simulating transient, Variably Saturated, coupled water-heatsolute Transport in heterogeneous, anisotropic, 2-Dimensional, ground-water systems with variable fluid density (VST2D). VST2D was developed to help understand the effects of natural and anthropogenic factors on quantity and quality of variably saturated ground-water systems. The model solves simultaneously for one or more dependent variables (pressure, temperature, and concentration) at nodes in a horizontal or vertical mesh using a quasi-linearized general minimum residual method. This approach enhances computational speed beyond the speed of a sequential approach. Heterogeneous and anisotropic conditions are implemented locally using individual element property descriptions. This implementation allows local principal directions to differ among elements and from the global solution domain coordinates. Boundary conditions can include time-varying pressure head (or moisture content), heat, and/or concentration; fluxes distributed along domain boundaries and/or at internal node points; and/or convective moisture, heat, and solute fluxes along the domain boundaries; and/or unit hydraulic gradient along domain boundaries. Other model features include temperature and concentration dependent density (liquid and vapor) and viscosity, sorption and/or decay of a solute, and capability to determine moisture content beyond residual to zero. These features are described in the documentation together with development of the governing equations, application of the finite-element formulation (using the Galerkin approach), solution procedure, mass and energy balance considerations, input requirements, and output options. The VST2D model was verified, and results included solutions for problems of water transport under isohaline and isothermal conditions, heat transport under isobaric and isohaline conditions, solute transport under isobaric and isothermal conditions, and coupled water
Ars, Sébastien; Broquet, Grégoire; Yver Kwok, Camille; Roustan, Yelva; Wu, Lin; Arzoumanian, Emmanuel; Bousquet, Philippe
2017-12-01
This study presents a new concept for estimating the pollutant emission rates of a site and its main facilities using a series of atmospheric measurements across the pollutant plumes. This concept combines the tracer release method, local-scale atmospheric transport modelling and a statistical atmospheric inversion approach. The conversion between the controlled emission and the measured atmospheric concentrations of the released tracer across the plume places valuable constraints on the atmospheric transport. This is used to optimise the configuration of the transport model parameters and the model uncertainty statistics in the inversion system. The emission rates of all sources are then inverted to optimise the match between the concentrations simulated with the transport model and the pollutants' measured atmospheric concentrations, accounting for the transport model uncertainty. In principle, by using atmospheric transport modelling, this concept does not strongly rely on the good colocation between the tracer and pollutant sources and can be used to monitor multiple sources within a single site, unlike the classical tracer release technique. The statistical inversion framework and the use of the tracer data for the configuration of the transport and inversion modelling systems should ensure that the transport modelling errors are correctly handled in the source estimation. The potential of this new concept is evaluated with a relatively simple practical implementation based on a Gaussian plume model and a series of inversions of controlled methane point sources using acetylene as a tracer gas. The experimental conditions are chosen so that they are suitable for the use of a Gaussian plume model to simulate the atmospheric transport. In these experiments, different configurations of methane and acetylene point source locations are tested to assess the efficiency of the method in comparison to the classic tracer release technique in coping with the distances
Directory of Open Access Journals (Sweden)
S. Ars
2017-12-01
Full Text Available This study presents a new concept for estimating the pollutant emission rates of a site and its main facilities using a series of atmospheric measurements across the pollutant plumes. This concept combines the tracer release method, local-scale atmospheric transport modelling and a statistical atmospheric inversion approach. The conversion between the controlled emission and the measured atmospheric concentrations of the released tracer across the plume places valuable constraints on the atmospheric transport. This is used to optimise the configuration of the transport model parameters and the model uncertainty statistics in the inversion system. The emission rates of all sources are then inverted to optimise the match between the concentrations simulated with the transport model and the pollutants' measured atmospheric concentrations, accounting for the transport model uncertainty. In principle, by using atmospheric transport modelling, this concept does not strongly rely on the good colocation between the tracer and pollutant sources and can be used to monitor multiple sources within a single site, unlike the classical tracer release technique. The statistical inversion framework and the use of the tracer data for the configuration of the transport and inversion modelling systems should ensure that the transport modelling errors are correctly handled in the source estimation. The potential of this new concept is evaluated with a relatively simple practical implementation based on a Gaussian plume model and a series of inversions of controlled methane point sources using acetylene as a tracer gas. The experimental conditions are chosen so that they are suitable for the use of a Gaussian plume model to simulate the atmospheric transport. In these experiments, different configurations of methane and acetylene point source locations are tested to assess the efficiency of the method in comparison to the classic tracer release technique in coping
Thermodynamically coupled mass transport processes in a saturated clay
International Nuclear Information System (INIS)
Carnahan, C.L.
1984-01-01
Gradients of temperature, pressure, and fluid composition in saturated clays give rise to coupled transport processes (thermal and chemical osmosis, thermal diffusion, ultrafiltration) in addition to the direct processes (advection and diffusion). One-dimension transport of water and a solute in a saturated clay subjected to mild gradients of temperature and pressure was simulated numerically. When full coupling was accounted for, volume flux (specific discharge) was controlled by thermal osmosis and chemical osmosis. The two coupled fluxes were oppositely directed, producing a point of stagnation within the clay column. Solute flows were dominated by diffusion, chemical osmosis, and thermal osmosis. Chemical osmosis produced a significant flux of solute directed against the gradient of solute concentration; this effect reduced solute concentrations relative to the case without coupling. Predictions of mass transport in clays at nuclear waste repositories could be significantly in error if coupled transport processes are not accounted for. 14 refs., 8 figs
Prospects for coupled modelling
Energy Technology Data Exchange (ETDEWEB)
Savage, D.
2012-07-01
Clay-based buffer and tunnel backfill materials are important barriers in the KBS- 3 repository concept for final disposal of spent nuclear fuel in Finland. Significant changes can be expected to occur to the properties and behaviour of buffer and backfill, especially during re-saturation and through the thermal period. Reactions will occur in response to thermal and chemical gradients, induced by the thermal output of the spent fuel and at interfaces between different barrier materials, such as cement/clay, steel/clay etc. Processes of ion exchange, mineral dissolution and precipitation, and swelling can lead to significant re-distribution of mass and evolution of physical properties so that reliable predictive modelling of future behaviour and properties must be made. This report evaluates the current status of modelling of buffer and backfill evolution and tries to assess the potential future capabilities in the short- to medium-term (5-10 years) in a number of technical areas: (1) Non-isothermal (T-H-M-C-B) modelling and the potential for cementation, (2) The consistency of models, (3) Swelling pressure, (4) Cement-bentonite interactions, (5) Iron-bentonite interactions, (6) Mechanical (shear) behavior, and (7) Bentonite erosion.
Modeling Radionuclide Transport in Clays
Energy Technology Data Exchange (ETDEWEB)
Zheng, Liange [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Li, Lianchong [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Rutqvist, Jonny [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Liu, Hui -Hai [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Birkholzer, Jens [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
2012-05-01
tests (e.g. Garcia-Gutierrez et al. 2006, Soler et al. 2008, van Loon et al. 2004, Wu et al. 2009) and numerical modeling (de Windt et al. 2003; 2006), the effects of THMC processes on radionuclide transport are not fully investigated. The objectives of the research activity documented in this report are to improve a modeling capability for coupled THMC processes and to use it to evaluate the THMC impacts on radionuclide transport. This research activity addresses several key Features, Events and Processes (FEPs), including FEP 2.2.08, Hydrologic Processes, FEP 2.2.07, Mechanical Processes and FEP 2.2.09, Chemical Process— Transport, by studying near-field coupled THMC processes in clay/shale repositories and their impacts on radionuclide transport. This report documents the progress that has been made in FY12. Section 2 discusses the development of THMC modeling capability. Section 3 reports modeling results of THMC impacts on radionuclide transport. Planned work for the remaining months of FY12 and proposed work for FY13 are presented in Section 4.
Energy Technology Data Exchange (ETDEWEB)
Liao, Hehuan, E-mail: hehuan86@vt.edu [Department of Biological Systems Engineering, Virginia Tech, 155 Ag Quad Lane, Blacksburg, VA 24061 (United States); Krometis, Leigh-Anne H. [Department of Biological Systems Engineering, Virginia Tech, 155 Ag Quad Lane, Blacksburg, VA 24061 (United States); Kline, Karen [Department of Biological Systems Engineering, Virginia Tech, 155 Ag Quad Lane, Blacksburg, VA 24061 (United States); Center for Watershed Studies, Virginia Tech, 155 Ag Quad Lane, Blacksburg, VA 24061 (United States)
2016-05-01
Within the United States, elevated levels of fecal indicator bacteria (FIB) remain the leading cause of surface water-quality impairments requiring formal remediation plans under the federal Clean Water Act's Total Maximum Daily Load (TMDL) program. The sufficiency of compliance with numerical FIB criteria as the targeted endpoint of TMDL remediation plans may be questionable given poor correlations between FIB and pathogenic microorganisms and varying degrees of risk associated with exposure to different fecal pollution sources (e.g. human vs animal). The present study linked a watershed-scale FIB fate and transport model with a dose-response model to continuously predict human health risks via quantitative microbial risk assessment (QMRA), for comparison to regulatory benchmarks. This process permitted comparison of risks associated with different fecal pollution sources in an impaired urban watershed in order to identify remediation priorities. Results indicate that total human illness risks were consistently higher than the regulatory benchmark of 36 illnesses/1000 people for the study watershed, even when the predicted FIB levels were in compliance with the Escherichia coli geometric mean standard of 126 CFU/100 mL. Sanitary sewer overflows were associated with the greatest risk of illness. This is of particular concern, given increasing indications that sewer leakage is ubiquitous in urban areas, yet not typically fully accounted for during TMDL development. Uncertainty analysis suggested the accuracy of risk estimates would be improved by more detailed knowledge of site-specific pathogen presence and densities. While previous applications of the QMRA process to impaired waterways have mostly focused on single storm events or hypothetical situations, the continuous modeling framework presented in this study could be integrated into long-term water quality management planning, especially the United States' TMDL program, providing greater clarity to
International Nuclear Information System (INIS)
Liao, Hehuan; Krometis, Leigh-Anne H.; Kline, Karen
2016-01-01
Within the United States, elevated levels of fecal indicator bacteria (FIB) remain the leading cause of surface water-quality impairments requiring formal remediation plans under the federal Clean Water Act's Total Maximum Daily Load (TMDL) program. The sufficiency of compliance with numerical FIB criteria as the targeted endpoint of TMDL remediation plans may be questionable given poor correlations between FIB and pathogenic microorganisms and varying degrees of risk associated with exposure to different fecal pollution sources (e.g. human vs animal). The present study linked a watershed-scale FIB fate and transport model with a dose-response model to continuously predict human health risks via quantitative microbial risk assessment (QMRA), for comparison to regulatory benchmarks. This process permitted comparison of risks associated with different fecal pollution sources in an impaired urban watershed in order to identify remediation priorities. Results indicate that total human illness risks were consistently higher than the regulatory benchmark of 36 illnesses/1000 people for the study watershed, even when the predicted FIB levels were in compliance with the Escherichia coli geometric mean standard of 126 CFU/100 mL. Sanitary sewer overflows were associated with the greatest risk of illness. This is of particular concern, given increasing indications that sewer leakage is ubiquitous in urban areas, yet not typically fully accounted for during TMDL development. Uncertainty analysis suggested the accuracy of risk estimates would be improved by more detailed knowledge of site-specific pathogen presence and densities. While previous applications of the QMRA process to impaired waterways have mostly focused on single storm events or hypothetical situations, the continuous modeling framework presented in this study could be integrated into long-term water quality management planning, especially the United States' TMDL program, providing greater clarity to
Floyd, I. E.; Downer, C. W.; Brown, G.; Pradhan, N. R.
2017-12-01
The Gridded Surface Subsurface Hydrologic Analysis (GSSHA) model is the US Army Corps of Engineers' (USACE)'s only fully coupled overland/in-stream sediment transport model. While the overland sediment transport formulation in GSSHA is considered state of the art, the existing in-stream sediment transport formulation is less robust. A major omission in the formulation of the existing GSSHA in-stream model is the lack of in-stream sources of fine materials. In this effort, we enhanced the in-stream sediment transport capacity of GSSHA by linking GSSHA to the SEDLIB sediment transport library. SEDLIB was developed at the Coastal and Hydraulics Laboratory (CHL) under the System Wide Water Resources Program (SWWRP) and Flood and Coastal (F&C) research program. It is designed to provide a library of sediment flux formulations for hydraulic and hydrologic models, such as GSSHA. This new version of GSSHA, with the updated in-stream sediment transport simulation capability afforded by the linkage to SEDLIB, was tested in against observations in an experimental watershed that had previously been used as a test bed for GSSHA. The results show a significant improvement in the ability to model in-stream sources of fine sediment. This improved capability will broaden the applicability of GSSHA to larger watersheds and watersheds with complex sediment dynamics, such as those subjected to fire hydrology.
Hosseiny, S. M. H.; Smith, V. B.; Zarzar, C.
2016-12-01
Darby Creek, in metro-Philadelphia, PA, has been subject hydrologic engineering since the late 17th century. Today, this urbanized creek is considered one of the most flood-prone in the U.S. [Philadelphia Inquirer, 2012]. The creek channel and floodplain are predominately composed of alluvial sediments. During flood events sediment transport increases, geomorphically altering the channel and floodplain. However, most flood inundation mapping does not consider water-sediment interaction and the geomorphic implications. To address the potential uncertainty embedded in neglecting geomorphic processes, this study aims to analyze flood inundation maps through describing the flow velocity field and sediment transport. This study uses LiDAR and bathymetric data in the International River Interface Cooperative software (iRIC) with FaSTMECH (a two-dimensional quasi unsteady flow solver) to calculate sediment transport relative to hydraulic characteristics of the flow. A flood event April 30th, 2014 is modeled and tested based on stage and discharge data from an upstream USGS gage. For model validation the boundary conditions were set using the USGS gage in combination with two NOAA stream gages on the Delaware River near the outlet of Darby Creek. The results from this study demonstrate how to incorporate sediment transport in flood inundation maps and can ultimately be used to gain a deeper understanding of sediment transport and sediment storage in the floodplain.
Impact of pore size variability and network coupling on electrokinetic transport in porous media
Alizadeh, Shima; Bazant, Martin Z.; Mani, Ali
2016-11-01
We have developed and validated an efficient and robust computational model to study the coupled fluid and ion transport through electrokinetic porous media, which are exposed to external gradients of pressure, electric potential, and concentration. In our approach a porous media is modeled as a network of many pores through which the transport is described by the coupled Poisson-Nernst-Planck-Stokes equations. When the pore sizes are random, the interactions between various modes of transport may provoke complexities such as concentration polarization shocks and internal flow circulations. These phenomena impact mixing and transport in various systems including deionization and filtration systems, supercapacitors, and lab-on-a-chip devices. In this work, we present simulations of massive networks of pores and we demonstrate the impact of pore size variation, and pore-pore coupling on the overall electrokinetic transport in porous media.
Mihaila, Bogdan; Stan, Marius; Crapps, Justin; Yun, Di
2013-02-01
We study the coupled thermal transport, oxygen diffusion, and thermal expansion in a generic nuclear fuel rod consisting of a (U) fuel pellet separated by a helium gap from zircaloy cladding. Steady-state and time-dependent finite-element simulations with a variety of initial- and boundary-value conditions are used to study the effect of the Pu content, y, and deviation from stoichiometry, x, on the temperature and deformation profiles in this fuel element. We find that the equilibrium radial temperature and deformation profiles are most sensitive to x at small values of y. For larger values of y, the effects of oxygen and Pu content are equally important. Following a change in the heat-generation rate, the centerline temperature, the radial deformation of the fuel pellet, and the centerline deviation from stoichiometry track each other closely in (U,Pu)O, as the characteristic time scales of the heat transport and oxygen diffusion are similar. This result is different from the situation observed in the case of UO fuels.
Quantum Thermodynamics in Strong Coupling: Heat Transport and Refrigeration
Directory of Open Access Journals (Sweden)
Gil Katz
2016-05-01
Full Text Available The performance characteristics of a heat rectifier and a heat pump are studied in a non-Markovian framework. The device is constructed from a molecule connected to a hot and cold reservoir. The heat baths are modelled using the stochastic surrogate Hamiltonian method. The molecule is modelled by an asymmetric double-well potential. Each well is semi-locally connected to a heat bath composed of spins. The dynamics are driven by a combined system–bath Hamiltonian. The temperature of the baths is regulated by a secondary spin bath composed of identical spins in thermal equilibrium. A random swap operation exchange spins between the primary and secondary baths. The combined system is studied in various system–bath coupling strengths. In all cases, the average heat current always flows from the hot towards the cold bath in accordance with the second law of thermodynamics. The asymmetry of the double well generates a rectifying effect, meaning that when the left and right baths are exchanged the heat current follows the hot-to-cold direction. The heat current is larger when the high frequency is coupled to the hot bath. Adding an external driving field can reverse the transport direction. Such a refrigeration effect is modelled by a periodic driving field in resonance with the frequency difference of the two potential wells. A minimal driving amplitude is required to overcome the heat leak effect. In the strong driving regime the cooling power is non-monotonic with the system–bath coupling.
International Nuclear Information System (INIS)
Marty, N.
2006-11-01
The originality of this work is to process feed back effects of mineralogical and chemical modifications of clays, in storage conditions, on their physical properties and therefore on their transport characteristics (porosity, molecular diffusion, permeability). These feed back effects are modelled using the KIRMAT code (Kinetic of Reaction and MAss Transfer) developed from the kinetic code KINDIS by adding the effect of water renewal in the mineral-solution reactive cells. KIRMAT resolves mass balance equations associated with mass transport together with the geochemical reactions in a 1D approach. After 100 000 years of simulated interaction at 100 C, with the fluid of the Callovo-Oxfordian geological level (COX) and with iron provided by the steel overpack corrosion, the montmorillonite of the clay barrier is only partially transformed (into illite, chlorite, saponite...). Only outer parts of the modelled profile seem to be significantly affected by smectite dissolution processes, mainly at the interface with the geological environment. The modifications of physical properties show a closure of the porosity at the boundaries of the barrier, by creating a decrease of mass transport by molecular diffusion, essentially at the interface with the iron. Permeability laws applied to this system show a decrease of the hydraulic conductivity correlated with the porosity evolution. Near the COX, the swelling pressure of the clays from the barrier decreases. In the major part of the modelled profile, the engineered clay barrier system seems to keep its initial physical properties (porosity, molecular diffusion, permeability, swelling pressure) and functionalities. (author)
Sinha, Sumit; Wade, Andrew
2017-04-01
The problem of river pollutant diversity, especially in the south-east of UK, is typically associated with sediment, nutrients and micro-organic chemicals such as pesticides. The pollution problem is further exacerbated by climate change and population growth. Given this policy makers and environmental regulators need catchment scale water quantity and quality model that could be potentially used to assess multiple pollutants in catchments with a large groundwater contribution. The research presented here details development of a spatially explicit, coupled surface- groundwater model and its application in an exemplar lowland catchment in the south-east of UK with extensive surface and groundwater datasets available. More specifically, the fully distributed mesoscale hydrological model (mHM) is coupled with MODFLOW in the Enborne catchment (150 km2). Simulations are conducted on daily time step with spatial resolution of 1 km2 grid cell between 1970 and 2010. The spatially explicit nature of the modelling framework is being used to explore aquifer recharge and water and solute residence times to ultimately explore the lags between changes to pollutant loadings, the introduction of small-scale pollution control measures and the within stream response.
Ness, H; Stella, L; Lorenz, C D; Kantorovich, L
2017-04-28
We use a generalised Langevin equation scheme to study the thermal transport of low dimensional systems. In this approach, the central classical region is connected to two realistic thermal baths kept at two different temperatures [H. Ness et al., Phys. Rev. B 93, 174303 (2016)]. We consider model Al systems, i.e., one-dimensional atomic chains connected to three-dimensional baths. The thermal transport properties are studied as a function of the chain length N and the temperature difference ΔT between the baths. We calculate the transport properties both in the linear response regime and in the non-linear regime. Two different laws are obtained for the linear conductance versus the length of the chains. For large temperatures (T≳500 K) and temperature differences (ΔT≳500 K), the chains, with N>18 atoms, present a diffusive transport regime with the presence of a temperature gradient across the system. For lower temperatures (T≲500 K) and temperature differences (ΔT≲400 K), a regime similar to the ballistic regime is observed. Such a ballistic-like regime is also obtained for shorter chains (N≤15). Our detailed analysis suggests that the behaviour at higher temperatures and temperature differences is mainly due to anharmonic effects within the long chains.
Coupling constant in dispersive model
Indian Academy of Sciences (India)
Abstract. The average of the moments for event shapes in e+e− → hadrons within the con- text of next-to-leading order (NLO) perturbative QCD prediction in dispersive model is studied. Moments used in this article are 〈1 − T〉, 〈ρ〉, 〈BT〉 and 〈BW〉. We extract αs, the coupling con- stant in perturbative theory and α0 in the ...
N. Natarajan, G. Suresh Kumar
2011-01-01
A numerical model is developed for studying the transport of colloid facilitated radionuclide transport in a coupled fracture-matrix system. The radionuclides and the colloids are assumed to decay, sorb on the fracture surface, as well as diffuse into the rock matrix. The sorption of the radionuclides onto the mobile and immobile colloids within the fracture is assumed to be linear. The governing equations describing the radionuclide and colloidal transport along the fracture axis and diffusi...
Electron Transport in Coupled Quantum Dots
National Research Council Canada - National Science Library
Antoniadis, D
1998-01-01
In the course of the investigation funded by this proposal we fabricated, modeled, and measured a variety of quantum dot structures in order to better understand how such nanostructures might be used for computation...
Transport Phenomena in Magnetized Plasmas across Coupling Regimes
Baalrud, Scott; Daligault, Jerome
2015-11-01
Plasmas with components that are magnetized, strongly coupled, or both arise in a variety of frontier plasma physics experiments including magnetized dusty plasmas, magnetized ICF concepts, as well as from self-generated fields in ICF. Here, a theory is described that treats classical mixtures of magnetized and unmagnetized species across coupling regimes. The approach is based on an extension of the recent effective potential transport theory to include a magnetic field. The utility of this approach is that it can be incorporated into magnetohydrodynamic descriptions by modification of the Coulomb logarithm in the transport coefficients. Like weakly coupled plasma theory, the magnetic field is found to suppress cross-field transport. However, the ratio of parallel to cross field transport rates is much closer to unity at strong coupling. Not only cross field, but also parallel, transport rates are found to be reduced by the field. Results are compared with classical molecular dynamics simulations of self-diffusion of the one component plasma, and with simulations of parallel to perpendicular temperature equilibration of an initially anisotropic distribution. The authors gratefully acknowledge support from Los Alamos National Laboratory grant LDRD 20150520ER.
Directions in Radiation Transport Modelling
Directory of Open Access Journals (Sweden)
P Nicholas Smith
2016-12-01
More exciting advances are on the horizon to increase the power of simulation tools. The advent of high performance computers is allowing bigger, higher fidelity models to be created, if the challenges of parallelization and memory management can be met. 3D whole core transport modelling is becoming possible. Uncertainty quantification is improving with large benefits to be gained from more accurate, less pessimistic estimates of uncertainty. Advanced graphical displays allow the user to assimilate and make sense of the vast amounts of data produced by modern modelling tools. Numerical solvers are being developed that use goal-based adaptivity to adjust the nodalisation of the system to provide the optimum scheme to achieve the user requested accuracy on the results, thus removing the need to perform costly convergence studies in space and angle etc. More use is being made of multi-physics methods in which radiation transport is coupled with other phenomena, such as thermal-hydraulics, structural response, fuel performance and/or chemistry in order to better understand their interplay in reactor cores.
Effects of coupled thermal, hydrological and chemical processes on nuclide transport
International Nuclear Information System (INIS)
Carnahan, C.L.
1987-03-01
Coupled thermal, hydrological and chemical processes can be classified in two categories. One category consists of the ''Onsager'' type of processes driven by gradients of thermodynamic state variables. These processes occur simultaneously with the direct transport processes. In particular, thermal osmosis, chemical osmosis and ultrafiltration may be prominent in semipermeable materials such as clays. The other category consists of processes affected indirectly by magnitudes of thermodynamic state variables. An important example of this category is the effect of temperature on rates of chemical reactions and chemical equilibria. Coupled processes in both categories may affect transport of radionuclides. Although computational models of limited extent have been constructed, there exists no model that accounts for the full set of THC-coupled processes. In the category of Onsager coupled processes, further model development and testing is severely constrained by a deficient data base of phenomenological coefficients. In the second category, the lack of a general description of effects of heterogeneous chemical reactions on permeability of porous media inhibits progress in quantitative modeling of hydrochemically coupled transport processes. Until fundamental data necessary for further model development have been acquired, validation efforts will be limited necessarily to testing of incomplete models of nuclide transport under closely controlled experimental conditions. 34 refs., 2 tabs
Inter-dot coupling effects on transport through correlated parallel
Indian Academy of Sciences (India)
Transport through symmetric parallel coupled quantum dot system has been studied, using non-equilibrium Green function formalism. The inter-dot tunnelling with on-dot and inter-dot Coulomb repulsion is included. The transmission coefficient and Landaur–Buttiker like current formula are shown in terms of internal states ...
[H(+)-coupled heavy metal transport in plants].
Migocka, Magdalena; Nowojska, Ewa; Kłobus, Grazyna
2007-01-01
It has been recently well documented that metal transport systems play a crucial role in the uptake, distribution and detoxification of heavy metals throughout the plant. A range of gene families that are likely to be involved in essential and non-essential metal transport has been now identified and their plasma membrane and/or tonoplast localization in plant cells has been recently confirmed. These include the primary metal transporters, using ATP as the source of energy and H(+)-coupling transporters, utilizing the electrochemical gradient previously generated by plasma membrane and tonoplast proton pumps. As the presence of nucleotide binding domains in the protein sequence may indicate its ATP-hydrolytic activity, it is more difficult to determine the H(+)-coupling activity of protein on the base of its structure. Thus, the H(+)-coupling activity of protein may be only proved by functional analysis of the protein. In this work, we briefly review the structure, regulation and function of the metal transporters operating as H(+)/metal cotransporters.
Reactive transport models and simulation with ALLIANCES
International Nuclear Information System (INIS)
Leterrier, N.; Deville, E.; Bary, B.; Trotignon, L.; Hedde, T.; Cochepin, B.; Stora, E.
2009-01-01
Many chemical processes influence the evolution of nuclear waste storage. As a result, simulations based only upon transport and hydraulic processes fail to describe adequately some industrial scenarios. We need to take into account complex chemical models (mass action laws, kinetics...) which are highly non-linear. In order to simulate the coupling of these chemical reactions with transport, we use a classical Sequential Iterative Approach (SIA), with a fixed point algorithm, within the mainframe of the ALLIANCES platform. This approach allows us to use the various transport and chemical modules available in ALLIANCES, via an operator-splitting method based upon the structure of the chemical system. We present five different applications of reactive transport simulations in the context of nuclear waste storage: 1. A 2D simulation of the lixiviation by rain water of an underground polluted zone high in uranium oxide; 2. The degradation of the steel envelope of a package in contact with clay. Corrosion of the steel creates corrosion products and the altered package becomes a porous medium. We follow the degradation front through kinetic reactions and the coupling with transport; 3. The degradation of a cement-based material by the injection of an aqueous solution of zinc and sulphate ions. In addition to the reactive transport coupling, we take into account in this case the hydraulic retroaction of the porosity variation on the Darcy velocity; 4. The decalcification of a concrete beam in an underground storage structure. In this case, in addition to the reactive transport simulation, we take into account the interaction between chemical degradation and the mechanical forces (cracks...), and the retroactive influence on the structure changes on transport; 5. The degradation of the steel envelope of a package in contact with a clay material under a temperature gradient. In this case the reactive transport simulation is entirely directed by the temperature changes and
Energy Technology Data Exchange (ETDEWEB)
Mulholland, Patrick J [ORNL; Alexander, Richard [U.S. Geological Survey; Bohlke, John [U.S. Geological Survey; Boyer, Elizabeth [Pennsylvania State University; Harvey, Judson [U.S. Geological Survey; Seitzinger, Sybil [Rutgers University; Tobias, Craig [University of North Carolina, Wilmington; Tonitto, Christina [Cornell University; Wollheim, Wilfred [University of New Hampshire
2009-01-01
The importance of lotic systems as sinks for nitrogen inputs is well recognized. A fraction of nitrogen in streamflow is removed to the atmosphere via denitrification with the remainder exported in streamflow as nitrogen loads. At the watershed scale, there is a keen interest in understanding the factors that control the fate of nitrogen throughout the stream channel network, with particular attention to the processes that deliver large nitrogen loads to sensitive coastal ecosystems. We use a dynamic stream transport model to assess biogeochemical (nitrate loadings, concentration, temperature) and hydrological (discharge, depth, velocity) effects on reach-scale denitrification and nitrate removal in the river networks of two watersheds having widely differing levels of nitrate enrichment but nearly identical discharges. Stream denitrification is estimated by regression as a nonlinear function of nitrate concentration, streamflow, and temperature, using more than 300 published measurements from a variety of US streams. These relations are used in the stream transport model to characterize nitrate dynamics related to denitrification at a monthly time scale in the stream reaches of the two watersheds. Results indicate that the nitrate removal efficiency of streams, as measured by the percentage of the stream nitrate flux removed via denitrification per unit length of channel, is appreciably reduced during months with high discharge and nitrate flux and increases during months of low-discharge and flux. Biogeochemical factors, including land use, nitrate inputs, and stream concentrations, are a major control on reach-scale denitrification, evidenced by the disproportionately lower nitrate removal efficiency in streams of the highly nitrate-enriched watershed as compared with that in similarly sized streams in the less nitrate-enriched watershed. Sensitivity analyses reveal that these important biogeochemical factors and physical hydrological factors contribute nearly
Coupled atmosphere-biophysics-hydrology models for environmental modeling
Walko, R.L.; Band, L.E.; Baron, Jill S.; Kittel, T.G.F.; Lammers, R.; Lee, T.J.; Ojima, D.; Pielke, R.A.; Taylor, C.; Tague, C.; Tremback, C.J.; Vidale, P.L.
2000-01-01
The formulation and implementation of LEAF-2, the Land Ecosystem–Atmosphere Feedback model, which comprises the representation of land–surface processes in the Regional Atmospheric Modeling System (RAMS), is described. LEAF-2 is a prognostic model for the temperature and water content of soil, snow cover, vegetation, and canopy air, and includes turbulent and radiative exchanges between these components and with the atmosphere. Subdivision of a RAMS surface grid cell into multiple areas of distinct land-use types is allowed, with each subgrid area, or patch, containing its own LEAF-2 model, and each patch interacts with the overlying atmospheric column with a weight proportional to its fractional area in the grid cell. A description is also given of TOPMODEL, a land hydrology model that represents surface and subsurface downslope lateral transport of groundwater. Details of the incorporation of a modified form of TOPMODEL into LEAF-2 are presented. Sensitivity tests of the coupled system are presented that demonstrate the potential importance of the patch representation and of lateral water transport in idealized model simulations. Independent studies that have applied LEAF-2 and verified its performance against observational data are cited. Linkage of RAMS and TOPMODEL through LEAF-2 creates a modeling system that can be used to explore the coupled atmosphere–biophysical–hydrologic response to altered climate forcing at local watershed and regional basin scales.
Abstracts of the symposium on unsaturated flow and transport modeling
International Nuclear Information System (INIS)
1982-03-01
Abstract titles are: Recent developments in modeling variably saturated flow and transport; Unsaturated flow modeling as applied to field problems; Coupled heat and moisture transport in unsaturated soils; Influence of climatic parameters on movement of radionuclides in a multilayered saturated-unsaturated media; Modeling water and solute transport in soil containing roots; Simulation of consolidation in partially saturated soil materials; modeling of water and solute transport in unsaturated heterogeneous fields; Fluid dynamics and mass transfer in variably-saturated porous media; Solute transport through soils; One-dimensional analytical transport modeling; Convective transport of ideal tracers in unsaturated soils; Chemical transport in macropore-mesopore media under partially saturated conditions; Influence of the tension-saturated zone on contaminant migration in shallow water regimes; Influence of the spatial distribution of velocities in porous media on the form of solute transport; Stochastic vs deterministic models for solute movement in the field; and Stochastic analysis of flow and solute transport
This study demonstrates the value of a coupled chemical transport modeling system for investigating groundwater nitrate contamination responses associated with nitrogen (N) fertilizer application and increased corn production. The coupled Community Multiscale Air Quality Bidirect...
International Nuclear Information System (INIS)
Bildstein, O.
2010-06-01
The author gives an overview of his research and teaching activities. His researches first dealt with the development of a simulation of the chemistry/transport coupling and of the retroactive effects on transport parameters, then with the chemistry/transport modelling and its coupling with mechanics, and finally with the multi-scale investigation of porous materials. Perspectives are discussed and publications are indicated
International Nuclear Information System (INIS)
Chagneau, Aurelie; Claret, Francis; Made, Benoit; Tuckermann, Juergen; Enzmann, Frieder; Schaefer, Thorsten
2012-01-01
they contain a heavy element (Sr) that can easily be differentiated from the lighter matrix elements (Si, Al) by tomography. The diffusion columns used consist of two reservoirs, one containing the strontium and radiotracer and the other the sulfate or carbonate stock solutions, one at each end of a 5 cm long column. Before any precipitation experiments, the De and porosity of the materials are characterized by realizing diffusion profiles of tritiated water (HTO), and the results are compared to a geometrical model of the material based on computed tomography observations. For this purpose, the images obtained by CT are reconstructed in three dimensions and then processed by separating the porous material and the pore network. The 3D reconstruction of the pore network is directly implemented into a geometrical model, GeoDict, to calculate the different properties of the material (e.g. porosity, tortuosity, diffusivity). The results obtained by the two different experimental approaches compare fairly well. For example, the connected porosity of a column filled with silica beads of 40 to 70 μm particle size was estimated at 0.39 by HTO diffusion and at 0.40 to 0.45 by computed tomography coupled to GeoDict. Computed tomography is a simple yet efficient method, when coupled to a geometrical model, to record the evolution of porosity with time, and to accurately estimate the impact of clogging on the diffusion properties of porous materials, without disturbing the system. To this characterization method will be added in further steps post mortem analyses by microscopic methods, microprobe and synchrotron μ-tomography. In parallel, experiments in the presence of trivalent actinides are planned to compare the chemical speciation during secondary phase formation in compacted systems with data already available obtained in batch-type and mixed flow reactor (MFR) experiments. (authors)
Peptide Selectivity of the Proton-Coupled Oligopeptide Transporter from Neisseria meningitidis
DEFF Research Database (Denmark)
Sharma, Neha; Aduri, Nanda G; Iqbal, Anna
2016-01-01
Peptide transport in living organisms is facilitated by either primary transport, hydrolysis of ATP, or secondary transport, cotransport of protons. In this study, we focused on investigating the ligand specificity of the Neisseria meningitidis proton-coupled oligopeptide transporter (Nm...
Payne, Dorothy Frances
The Piceance Basin is highly compartmented, and predicting the location and characteristics of producible reservoirs is difficult. Gas generation is an important consideration in quality and size of natural gas reserves, but it also may contribute to fracturing, and hence the creation of the reservoirs in which it is contained. The purpose of this dissertation is to use numerical modeling to study the evolution of these unconventional natural gas reservoirs in the Piceance Basin. In order to characterize the scale and structure of compartmentation in the Piceance Basin, a set of in-situ fluid pressure data were interpolated across the basin and the resulting fluid pressure distribution was analyzed. Results show complex basin- and field-scale compartmentation in the Upper Cretaceous units. There are no simple correlations between compartment location and such factors as stratigraphy, basin structure, or coal thickness and maturity. To account for gas generation in the Piceance Basin, a new chemical kinetic approach to modeling lignin maturation is developed, based primarily on structural transformations of the lignin molecule observed in naturally matured samples. This model calculates mole fractions of all species, functional group fractions, and elemental weight percents. Results show reasonable prediction of maturities at other sites in the Piceance Basin for vitrinite reflectance up to about 1.7 %Ro. The flexible design of the model allows it to be modified to account for compositionally heterogeneous source material. To evaluate the role of gas generation in this dynamical system, one-dimensional simulations have been performed using the CIRFB reaction-transport-mechanical (RTM) simulator. CIRFB accounts for compaction, fracturing, hydrocarbon generation, and multi-phase flow. These results suggest that by contributing to overpressure, gas generation has two important implications: (1) gas saturation in one unit affects fracturing in other units, thereby
Coester, Annemieke M.; Smit, Watske; Struijk, Dirk G.; Krediet, Raymond T.
2009-01-01
Ultrafiltration in peritoneal dialysis occurs through endothelial water channels (free water transport) and together with solutes across small pores: solute coupled water transport. A review is given of cross-sectional studies and on the results of longitudinal follow-up
Energy Technology Data Exchange (ETDEWEB)
Peyton, Brent M. [Montana State Univ., Bozeman, MT (United States); Timothy, Ginn R. [Univ. of California, Davis, CA (United States); Sani, Rajesh K. [South Dakota School of Mines and Technology, Rapid City, SD (United States)
2013-08-14
citrate. To complement to these laboratory studies, we collected U-bearing samples from a surface seep at the Rifle field site and have measured elevated U concentrations in oxic iron-rich sediments. To translate experimental results into numerical analysis of U fate and transport, a reaction network was developed based on Sani et al. (2004) to simulate U(VI) bioreduction with concomitant UO_{2} reoxidation in the presence of hematite or ferrihydrite. The reduction phase considers SRB reduction (using lactate) with the reductive dissolution of Fe(III) solids, which is set to be microbially mediated as well as abiotically driven by sulfide. Model results show the oxidation of HS– by Fe(III) directly competes with UO_{2} reoxidation as Fe(III) oxidizes HS– preferentially over UO_{2}. The majority of Fe reduction is predicted to be abiotic, with ferrihydrite becoming fully consumed by reaction with sulfide. Predicted total dissolved carbonate concentrations from the degradation of lactate are elevated (log(pCO_{2}) ~ –1) and, in the hematite system, yield close to two orders-of-magnitude higher U(VI) concentrations than under initial carbonate concentrations of 3 mM. Modeling of U(VI) bioreduction with concomitant reoxidation of UO_{2} in the presence of ferrihydrite was also extended to a two-dimensional field-scale groundwater flow and biogeochemically reactive transport model for the South Oyster site in eastern Virginia. This model was developed to simulate the field-scale immobilization and subsequent reoxidation of U by a biologically mediated reaction network.
International Nuclear Information System (INIS)
MacKinnon, R.J.; Sullivan, T.M.; Kinsey, R.R.
1997-05-01
The BLT-EC computer code has been developed, implemented, and tested. BLT-EC is a two-dimensional finite element computer code capable of simulating the time-dependent release and reactive transport of aqueous phase species in a subsurface soil system. BLT-EC contains models to simulate the processes (container degradation, waste-form performance, transport, chemical reactions, and radioactive production and decay) most relevant to estimating the release and transport of contaminants from a subsurface disposal system. Water flow is provided through tabular input or auxiliary files. Container degradation considers localized failure due to pitting corrosion and general failure due to uniform surface degradation processes. Waste-form performance considers release to be limited by one of four mechanisms: rinse with partitioning, diffusion, uniform surface degradation, and solubility. Transport considers the processes of advection, dispersion, diffusion, chemical reaction, radioactive production and decay, and sources (waste form releases). Chemical reactions accounted for include complexation, sorption, dissolution-precipitation, oxidation-reduction, and ion exchange. Radioactive production and decay in the waste form is simulated. To improve the usefulness of BLT-EC, a pre-processor, ECIN, which assists in the creation of chemistry input files, and a post-processor, BLTPLOT, which provides a visual display of the data have been developed. BLT-EC also includes an extensive database of thermodynamic data that is also accessible to ECIN. This document reviews the models implemented in BLT-EC and serves as a guide to creating input files and applying BLT-EC
Energy Technology Data Exchange (ETDEWEB)
MacKinnon, R.J. [Brookhaven National Lab., Upton, NY (United States)]|[Ecodynamic Research Associates, Inc., Albuquerque, NM (United States); Sullivan, T.M.; Kinsey, R.R. [Brookhaven National Lab., Upton, NY (United States)
1997-05-01
The BLT-EC computer code has been developed, implemented, and tested. BLT-EC is a two-dimensional finite element computer code capable of simulating the time-dependent release and reactive transport of aqueous phase species in a subsurface soil system. BLT-EC contains models to simulate the processes (container degradation, waste-form performance, transport, chemical reactions, and radioactive production and decay) most relevant to estimating the release and transport of contaminants from a subsurface disposal system. Water flow is provided through tabular input or auxiliary files. Container degradation considers localized failure due to pitting corrosion and general failure due to uniform surface degradation processes. Waste-form performance considers release to be limited by one of four mechanisms: rinse with partitioning, diffusion, uniform surface degradation, and solubility. Transport considers the processes of advection, dispersion, diffusion, chemical reaction, radioactive production and decay, and sources (waste form releases). Chemical reactions accounted for include complexation, sorption, dissolution-precipitation, oxidation-reduction, and ion exchange. Radioactive production and decay in the waste form is simulated. To improve the usefulness of BLT-EC, a pre-processor, ECIN, which assists in the creation of chemistry input files, and a post-processor, BLTPLOT, which provides a visual display of the data have been developed. BLT-EC also includes an extensive database of thermodynamic data that is also accessible to ECIN. This document reviews the models implemented in BLT-EC and serves as a guide to creating input files and applying BLT-EC.
Electron-vibron coupling effects on electron transport via a single-molecule magnet
McCaskey, A.; Yamamoto, Y.; Warnock, M.; Burzuri, E.; Van der Zant, H.S.J.; Park, K.
2015-01-01
We investigate how the electron-vibron coupling influences electron transport via an anisotropic magnetic molecule, such as a single-molecule magnet (SMM) Fe4, by using a model Hamiltonian with parameter values obtained from density-functional theory (DFT). The magnetic anisotropy parameters,
A Coupled Continuous Time Random Walk Approach For Transport in Highly Heterogeneous Porous Media
Dentz, M.; Scher, H.; Holder, D.; Berkowitz, B.
2008-12-01
We present a coupled continuous time random walk (CTRW) approach as an effective model for transport in highly heterogeneous media. This approach models solute transport by a coupled system of Langevin equations for random movements in the spatial and temporal domains. Motivated by transport in random fracture networks, here we consider a model that is characterized by given distributions of transition lengths (fracture length) and velocities. Thus, transition lengths and times are intrinsically related. Fracture length and velocity define the transition time. A maximum transition time is given by the diffusion time over the fracture length. Diffusion into the matrix can be modeled explicitly by a distribution of retention times. We study spatial distributions, and effective apparent transport coefficients as well as first arrival time distributions for a series of scenarios. The scaling behavior of such a fully coupled walk is different from the one observed in uncoupled walks. We investigate the competition between long jumps and long waiting times in this fully coupled continuous time random walk and determine scaling laws for the spatial moments of concentration.
Modelling radionuclide transport in the geosphere: a review of the models available
International Nuclear Information System (INIS)
Cacas, M.C.; Cordier, E.; Coudrain-Ribstein, A.; Fargue, D.; Goblet, P.; Jamet, Ph.; Ledoux, E.; Marsily, G. de; Vinsot, A.; Brun, Ch.; Cernes, A.; Jacquier, Ph.; Lewi, J.; Priem, Th.
1990-01-01
Over the last twelve years, several models have been developed to simulate the transport of radionuclides in the environment of a radioactive waste repository: - continuous equivalent porous media flow and transport models using the finite element method in 1, 2 or 3 dimensions and taking into account various coupled mechanisms; - discontinuous stochastic fracture network models in 3 dimensions representing flow, transport, matrix diffusion, heat flow and mechanical stress; - geochemical models representing interactions between transported elements and a solid matrix; - transport process models coupling non dominant phenomena such as thermo-diffusion or thermo-gravitation. This paper reviews the role that each of these models can play in safety analyses. 3 refs [fr
Ahmadov, R.; Gerbig, C.; Kretschmer, R.; Koerner, S.; Neininger, B.; Dolman, A.J.; Sarrat, C.
2007-01-01
We developed a modeling system which combines a mesoscale meteorological model, the Weather Research and Forecasting (WRF) model, with a diagnostic biospheric model, the Vegetation Photosynthesis and Respiration (VPRM). The WRF-VPRM modeling system was designed to realistically simulate
Stochastic models of intracellular transport
Bressloff, Paul C.
2013-01-09
The interior of a living cell is a crowded, heterogenuous, fluctuating environment. Hence, a major challenge in modeling intracellular transport is to analyze stochastic processes within complex environments. Broadly speaking, there are two basic mechanisms for intracellular transport: passive diffusion and motor-driven active transport. Diffusive transport can be formulated in terms of the motion of an overdamped Brownian particle. On the other hand, active transport requires chemical energy, usually in the form of adenosine triphosphate hydrolysis, and can be direction specific, allowing biomolecules to be transported long distances; this is particularly important in neurons due to their complex geometry. In this review a wide range of analytical methods and models of intracellular transport is presented. In the case of diffusive transport, narrow escape problems, diffusion to a small target, confined and single-file diffusion, homogenization theory, and fractional diffusion are considered. In the case of active transport, Brownian ratchets, random walk models, exclusion processes, random intermittent search processes, quasi-steady-state reduction methods, and mean-field approximations are considered. Applications include receptor trafficking, axonal transport, membrane diffusion, nuclear transport, protein-DNA interactions, virus trafficking, and the self-organization of subcellular structures. © 2013 American Physical Society.
Goods Transport Modelling, Vol 1
DEFF Research Database (Denmark)
Petersen, Morten Steen (red.); Kristiansen, Jørgen
The report is a study of data requirements and methodologies for goods transport. The study is intended to provide the basis for general discussion about the application of goods transport models in Denmark. The report provides an overview of different types of models and data availability....
Anibas, Christian; Kukral, Janik; Touhidul Mustafa, Syed Md; Huysmans, Marijke
2017-04-01
Urban areas have a great potential for shallow geothermal systems. Their energy demand is high, but currently they have only a limited potential to cover their own energy demand. The transition towards a low-carbon energy regime offers alternative sources of energy an increasing potential. Urban areas however pose special challenges for the successful exploitation of shallow geothermal energy. High building densities limit the available space for drillings and underground investigations. Urban heat island effects and underground structures influence the thermal field, groundwater pollution and competing water uses limit the available subsurface. To tackle these challenges in the Brussels Capital Region, Belgium two projects 'BruGeo' and the recently finished 'Prospective Research of Brussels project 2015-PRFB-228' address the investigation in urban geothermal systems. They aim to identify the key factors of the underground with respect to Aquifer Thermal Energy Storage (ATES) installations like thermal properties, aquifer thicknesses, groundwater flow velocities and their heterogeneity. Combined numerical groundwater and heat transport models are applied for the assessment of both open and closed loop shallow geothermal systems. The Brussels Capital Region comprises of the Belgian Capital, the City of Brussels and 18 other municipalities covering 161 km2 with almost 1.2 million inhabitants. Beside the high population density the Brussels Capital Region has a pronounced topography and a relative complex geology. This is both a challenge and an opportunity for the exploitation of shallow geothermal energy. The most important shallow hydrogeological formation in the Brussels-Capital Region are the Brussels Sands with the Brussels Sands Aquifer. Scenarios where developed using criteria for the hydrogeological feasibility of ATES installations such as saturated aquifer thickness, groundwater flow velocity and the groundwater head below surface. The Brussels Sands
Toride, N.; Matsuoka, K.
2017-12-01
In order to predict the fate and transport of nitrogen in a reduced paddy field as a result of decomposition of organic matter, we implemented within the PHREEQC program a modified coupled carbon and nitrogen cycling model based on the LEACHM code. SOM decay processes from organic carbon (Org-C) to biomass carbon (Bio-C), humus carbon (Hum-C), and carbon dioxide (CO2) were described using first-order kinetics. Bio-C was recycled into the organic pool. When oxygen was available in an aerobic condition, O2 was used to produce CO2 as an electron accepter. When O2 availability is low, other electron acceptors such as NO3-, Mn4+, Fe3+, SO42-, were used depending on the redox potential. Decomposition of Org-N was related to the carbon cycle using the C/N ratio. Mineralization and immobilization were determined based on available NH4-N and the nitrogen demand for the formation of biomass and humus. Although nitrification was independently described with the first-order decay process, denitrification was linked with the SOM decay since NO3- was an electron accepter for the CO2 production. Proton reactions were coupled with the nitrification from NH4+ to NO3-, and the ammonium generation from NH3 to NH4+. Furthermore, cation and anion exchange reactions were included with the permanent negative charges and the pH dependent variable charges. The carbon and nitrogen cycling model described with PHREEQC was linked with HYDRUS-1D using the HP1 code. Various nitrogen and carbon transport scenarios were demonstrated for the application of organic matter to a saturated paddy soil.
System Convergence in Transport Modelling
DEFF Research Database (Denmark)
Rich, Jeppe; Nielsen, Otto Anker; Cantarella, Guilio E.
2010-01-01
A fundamental premise of most applied transport models is the existence and uniqueness of an equilibrium solution that balances demand x(t) and supply t(x). The demand consists of the people that travel in the transport system and on the defined network, whereas the supply consists of the resulting...... level-of-service attributes (e.g., travel time and cost) offered to travellers. An important source of complexity is the congestion, which causes increasing demand to affect travel time in a non-linear way. Transport models most often involve separate models for traffic assignment and demand modelling...
Conceptual and Numerical Models for UZ Flow and Transport
International Nuclear Information System (INIS)
Liu, H.
2000-01-01
The purpose of this Analysis/Model Report (AMR) is to document the conceptual and numerical models used for modeling of unsaturated zone (UZ) fluid (water and air) flow and solute transport processes. This is in accordance with ''AMR Development Plan for U0030 Conceptual and Numerical Models for Unsaturated Zone (UZ) Flow and Transport Processes, Rev 00''. The conceptual and numerical modeling approaches described in this AMR are used for models of UZ flow and transport in fractured, unsaturated rock under ambient and thermal conditions, which are documented in separate AMRs. This AMR supports the UZ Flow and Transport Process Model Report (PMR), the Near Field Environment PMR, and the following models: Calibrated Properties Model; UZ Flow Models and Submodels; Mountain-Scale Coupled Processes Model; Thermal-Hydrologic-Chemical (THC) Seepage Model; Drift Scale Test (DST) THC Model; Seepage Model for Performance Assessment (PA); and UZ Radionuclide Transport Models
International Nuclear Information System (INIS)
Bostick, William D.
2008-01-01
Uranium contamination is prevalent at many of the U.S. DOE facilities and at several civilian sites that have supported the nuclear fuel cycle. The potential off-site mobility of uranium depends on the partitioning of uranium between aqueous and solid (soil and sediment) phases. Hexavalent U (as uranyl, UO 2 2+ ) is relatively mobile, forming strong complexes with ubiquitous carbonate ion which renders it appreciably soluble even under mild reducing conditions. In the presence of carbonate, partition of uranyl to ferri-hydrate and select other mineral phases is usually maximum in the near-neutral pH range ∼ 5-8. The surface complexation reaction of uranyl with iron-containing minerals has been used as one means to model subsurface migration, used in conjunction with information on the site water chemistry and hydrology. Partitioning of uranium is often studied by short-term batch 'equilibrium' or long-term soil column testing ; MCLinc has performed both of these methodologies, with selection of method depending upon the requirements of the client or regulatory authority. Speciation of uranium in soil may be determined directly by instrumental techniques (e.g., x-ray photoelectron spectroscopy, XPS; x-ray diffraction, XRD; etc.) or by inference drawn from operational estimates. Often, the technique of choice for evaluating low-level radionuclide partitioning in soils and sediments is the sequential extraction approach. This methodology applies operationally-defined chemical treatments to selectively dissolve specific classes of macro-scale soil or sediment components. These methods recognize that total soil metal inventory is of limited use in understanding bioavailability or metal mobility, and that it is useful to estimate the amount of metal present in different solid-phase forms. Despite some drawbacks, the sequential extraction method can provide a valuable tool to distinguish among trace element fractions of different solubility related to mineral phases
Generalized coupling in the Kuramoto model
DEFF Research Database (Denmark)
Filatrella, G.; Pedersen, Niels Falsig; Wiesenfeld, K.
2007-01-01
We propose a modification of the Kuramoto model to account for the effective change in the coupling constant among the oscillators, as suggested by some experiments on Josephson junction, laser arrays, and mechanical systems, where the active elements are turned on one by one. The resulting model...... with the behavior of Josephson junctions coupled via a cavity....
Multi-compartment Aerosol Transport Model
Energy Technology Data Exchange (ETDEWEB)
Hubbard, Joshua Allen; Santarpia, Joshua; Brotherton, Christopher M.; Omana, Michael Alexis; Rivera, Danielle; Lucero, Gabriel Anthony
2017-06-01
A simple aerosol transport model was developed for a multi-compartmented cleanroom. Each compartment was treated as a well-mixed volume with ventilating supply and return air. Gravitational settling, intercompartment transport, and leakage of exterior air into the system were included in the model. A set of first order, coupled, ordinary differential equations was derived from the conservation equations of aerosol mass and air mass. The system of ODEs was then solved in MATLAB using pre-existing numerical methods. The model was verified against cases of (1) constant inlet-duct concentration, and (2) exponentially decaying inlet-duct concentration. Numerical methods resulted in normalized error of less than 10 -9 when model solutions were compared to analytical solutions. The model was validated against experimental measurements from a single field test and showed good agreement in the shape and magnitude of the aerosol concentration profile with time.
Schmeeckle, M. W.; Leary, K. P.
2016-12-01
We investigate the spatiotemporal coupling of sediment transport over dunes using a turbulence- and particle-resolving numerical model and high-speed video in a laboratory flume. The model utilizes the Large Eddy Simulation (LES) for the fluid turbulence and a Discrete Element Method (DEM) simulation for the sediment. Previous experiments assessing the effects of flow separation on downstream fluid turbulent structures and bedload transport suggest that localized, intermittent, high-magnitude transport events, called permeable splat events, play an important role in both downstream and cross-stream transport near flow reattachment. The flume was lined with 17 concrete ripples that had a 2 cm high crest and were 30 cm long. A high-speed camera observed sediment transport along the entirety of the bedform at 250 Hz. Downstream and vertical fluid velocity was observed at 1mm and 3 mm above the bed using Laser Doppler Velocitmetry (LDV) at 15 distances along bedform profile. As observed in our previous backward-facing step experiments and simulations, mean downstream fluid velocity increases nonlinearly with increasing distance along the ripple. Observed sediment transport, however, increases linearly with increasing distance along the ripple with an exception at the crest of the bedform, where both mean downstream fluid velocity and sediment transport decrease significantly. Previous experiments assessing only the effect of flow separation showed that calculating sediment transport as a function of boundary shear stress using a Meyer-Peter Müller type equation, produced a zone of underestimated transport near flow reattachment. Results reported here show that calculating sediment transport in this way underestimates observed sediment transport along the entire profile of the bedform, not just near flow reattachment. Preliminary sediment transport time-series data show a zone of high-magnitude cross-stream transport near flow reattachment, suggesting that permeable
Mechanisms of acetylcholine synthesis: Coupling with choline transport
International Nuclear Information System (INIS)
Rylett, R.J.
1986-01-01
Comparative studies were performed to assess the utilization of choline transported by synaptosomal sodium-dependent, high-affinity choline carriers for the synthesis of ACh; it was determined that a significantly higher percentage of tritium-choline transported into rat forebrain synaptosomes was acetylated immediately compared to that of guinea-pig. Studies were performed to determine whether inhibition of synaptosomal ChAT was produced by incubating guinea-pig brain synaptosomes with ChMAz, comparable to that observed with rat brain synaptosomes. Very little ChAT activity was measured in guinea-pig brain; that this difference could reflect differing subcellular localizations of ChAT and different relativities with respect to coupling with choline carriers is speculative and currtly being investigated
Probabilistic transport models for fusion
International Nuclear Information System (INIS)
Milligen, B.Ph. van; Carreras, B.A.; Lynch, V.E.; Sanchez, R.
2005-01-01
A generalization of diffusive (Fickian) transport is considered, in which particle motion is described by probability distributions. We design a simple model that includes a critical mechanism to switch between two transport channels, and show that it exhibits various interesting characteristics, suggesting that the ideas of probabilistic transport might provide a framework for the description of a range of unusual transport phenomena observed in fusion plasmas. The model produces power degradation and profile consistency, as well as a scaling of the confinement time with system size reminiscent of the gyro-Bohm/Bohm scalings observed in fusion plasmas, and rapid propagation of disturbances. In the present work we show how this model may also produce on-axis peaking of the profiles with off-axis fuelling. It is important to note that the fluid limit of a simple model like this, characterized by two transport channels, does not correspond to the usual (Fickian) transport models commonly used for modelling transport in fusion plasmas, and behaves in a fundamentally different way. (author)
Improved modelling of atmospheric ammonia over Denmark using the coupled modelling system DAMOS
DEFF Research Database (Denmark)
Geels, Camilla; Andersen, Helle Vibeke; Skjøth, Carsten Ambelas
2012-01-01
A local-scale Gaussian dispersion-deposition model (OML-DEP) has been coupled to a regional chemistry-transport model (DEHM with a resolution of approximately 6 km x 6 km over Denmark) in the Danish Ammonia Modelling System, DAMOS. Thereby, it has been possible to model the distribution of ammoni...
Drift-Scale Coupled Processes (DST and THC Seepage) Models
International Nuclear Information System (INIS)
Sonnenthale, E.
2001-01-01
The purpose of this Analysis/Model Report (AMR) is to document the Near-Field Environment (NFE) and Unsaturated Zone (UZ) models used to evaluate the potential effects of coupled thermal-hydrologic-chemical (THC) processes on unsaturated zone flow and transport. This is in accordance with the ''Technical Work Plan (TWP) for Unsaturated Zone Flow and Transport Process Model Report'', Addendum D, Attachment D-4 (Civilian Radioactive Waste Management System (CRWMS) Management and Operating Contractor (M and O) 2000 [1534471]) and ''Technical Work Plan for Nearfield Environment Thermal Analyses and Testing'' (CRWMS M and O 2000 [153309]). These models include the Drift Scale Test (DST) THC Model and several THC seepage models. These models provide the framework to evaluate THC coupled processes at the drift scale, predict flow and transport behavior for specified thermal loading conditions, and predict the chemistry of waters and gases entering potential waste-emplacement drifts. The intended use of this AMR is to provide input for the following: Performance Assessment (PA); Near-Field Environment (NFE) PMR; Abstraction of Drift-Scale Coupled Processes AMR (ANL-NBS-HS-000029); and UZ Flow and Transport Process Model Report (PMR). The work scope for this activity is presented in the TWPs cited above, and summarized as follows: Continue development of the repository drift-scale THC seepage model used in support of the TSPA in-drift geochemical model; incorporate heterogeneous fracture property realizations; study sensitivity of results to changes in input data and mineral assemblage; validate the DST model by comparison with field data; perform simulations to predict mineral dissolution and precipitation and their effects on fracture properties and chemistry of water (but not flow rates) that may seep into drifts; submit modeling results to the TDMS and document the models. The model development, input data, sensitivity and validation studies described in this AMR are
Zotov, A. V.; Tagirov, B. R.; Koroleva, L. A.; Volchenkova, V. A.
2017-09-01
The coupled solubility of Au(cr) and Pt(cr) has been measured in acidic chloride solutions at 350-450°C and 0.5 and 1 kb using the autoclave technique with determination of dissolved metal contents after quenching. The constants of the reaction combining the dominant species of Au and Pt in high-temperature hydrothermal fluids ( K (Au-Pt)) have been determined: 2 Au(cr) + PtCl4 2- = Pt(cr) + 2AuCl2 -; log K (Au-Pt) =-1.02 ± 0.25 (450°C, 1 kb), 0.09 ± 0.15 (450°C, 0.5 kb), and -1.31 ± 0.20 (350°C, 1 kb). It has been established that the factors affecting the Au/Pt concentration ratio in hydrothermal fluids and precipitated ores are temperature, pressure, redox potential, and sulfur fugacity. An increase in temperature results in an increase in the Au/Pt concentration ratio (up to 550°C at P = 1 kb). A decrease in pressure and redox potential leads to enrichment of fluid in Au. An increase in sulfur fugacity in the stability field of Pt sulfides results in increase in the Au/Pt concentration ratio. Native platinum is replaced by sulfide mineral in low-temperature systems enriched in Pt (relative to Au).
Tertre, E.; Hubert, F.; Bruzac, S.; Pacreau, M.; Ferrage, E.; Prêt, D.
2013-07-01
The present study aims at testing the validity of using an Na+/Ca2+ ion-exchange model, derived from batch data to interpret experimental Ca2+-for-Na+ exchange breakthrough curves obtained on vermiculite (a common swelling clay mineral in surface environments). The ion-exchange model was constructed considering the multi-site nature of the vermiculite surface as well as the exchange of all aqueous species (Mg2+ derived from the dissolution of the solid and H+). The proposed ion-exchange model was then coupled with a transport model, and the predicted breakthrough curves were compared with the experimental ones obtained using a well stirred flow-through reactor. For a given solute residence time in the reactor (typically 50 min), our thermodynamic model based on instantaneous equilibrium was found to accurately reproduce several of the experimental breakthrough curves, depending on the Na+ and Ca2+ concentrations of the influents pumped through the reactor. However the model failed to reproduce experimental breakthrough curves obtained at high flow rates and low chemical gradient between the exchanger phase and the solution. An alternative model based on a hybrid equilibrium/kinetic approach was thus used and allowed predicting experimental data. Based on these results, we show that a simple parameter can be used to differentiate between thermodynamic and kinetic control of the exchange reaction with water flow. The results of this study are relevant for natural systems where two aquatic environments having contrasted chemistries interact. Indeed, the question regarding the attainment of a full equilibrium in such a system during the contact time of the aqueous phase with the particle/colloid remains most often open. In this context, we show that when a river (a flow of fresh water) encounters marine colloids, a systematic full equilibrium can be assumed (i.e., the absence of kinetic effects) when the residence time of the solute in 1 m3 of the system is ⩾6200 h.
Coupled processes of fluid flow, solute transport, and geochemical reactions in reactive barriers
Energy Technology Data Exchange (ETDEWEB)
Kim, Jeongkon; Schwartz, Franklin W.; Xu, Tianfu; Choi, Heechul, and Kim, In S.
2004-01-02
A complex pattern of coupling between fluid flow and mass transport develops when heterogeneous reactions occur. For instance, dissolution and precipitation reactions can change a porous medium's physical properties, such as pore geometry and thus permeability. These changes influence fluid flow, which in turn impacts the composition of dissolved constituents and the solid phases, and the rate and direction of advective transport. Two-dimensional modeling studies using TOUGHREACT were conducted to investigate the coupling between flow and transport developed as a consequence of differences in density, dissolution precipitation, and medium heterogeneity. The model includes equilibrium reactions for aqueous species, kinetic reactions between the solid phases and aqueous constituents, and full coupling of porosity and permeability changes resulting from precipitation and dissolution reactions in porous media. In addition, a new permeability relationship is implemented in TOUGHREACT to examine the effects of geochemical reactions and density difference on plume migration in porous media. Generally, the evolutions in the concentrations of the aqueous phase are intimately related to the reaction-front dynamics. Plugging of the medium contributed to significant transients in patterns of flow and mass transport.
ITS - The integrated TIGER series of coupled electron/photon Monte Carlo transport codes
International Nuclear Information System (INIS)
Halbleib, J.A.; Mehlhorn, T.A.
1985-01-01
The TIGER series of time-independent coupled electron/photon Monte Carlo transport codes is a group of multimaterial, multidimensional codes designed to provide a state-of-the-art description of the production and transport of the electron/photon cascade. The codes follow both electrons and photons from 1.0 GeV down to 1.0 keV, and the user has the option of combining the collisional transport with transport in macroscopic electric and magnetic fields of arbitrary spatial dependence. Source particles can be either electrons or photons. The most important output data are (a) charge and energy deposition profiles, (b) integral and differential escape coefficients for both electrons and photons, (c) differential electron and photon flux, and (d) pulse-height distributions for selected regions of the problem geometry. The base codes of the series differ from one another primarily in their dimensionality and geometric modeling. They include (a) a one-dimensional multilayer code, (b) a code that describes the transport in two-dimensional axisymmetric cylindrical material geometries with a fully three-dimensional description of particle trajectories, and (c) a general three-dimensional transport code which employs a combinatorial geometry scheme. These base codes were designed primarily for describing radiation transport for those situations in which the detailed atomic structure of the transport medium is not important. For some applications, it is desirable to have a more detailed model of the low energy transport. The system includes three additional codes that contain a more elaborate ionization/relaxation model than the base codes. Finally, the system includes two codes that combine the collisional transport of the multidimensional base codes with transport in macroscopic electric and magnetic fields of arbitrary spatial dependence
Energy Technology Data Exchange (ETDEWEB)
Saar, Martin O. [ETH Zurich (Switzerland); Univ. of Minnesota, Minneapolis, MN (United States); Seyfried, Jr., William E. [Univ. of Minnesota, Minneapolis, MN (United States); Longmire, Ellen K. [Univ. of Minnesota, Minneapolis, MN (United States)
2016-06-24
A total of 12 publications and 23 abstracts were produced as a result of this study. In particular, the compilation of a thermodynamic database utilizing consistent, current thermodynamic data is a major step toward accurately modeling multi-phase fluid interactions with solids. Existing databases designed for aqueous fluids did not mesh well with existing solid phase databases. Addition of a second liquid phase (CO2) magnifies the inconsistencies between aqueous and solid thermodynamic databases. Overall, the combination of high temperature and pressure lab studies (task 1), using a purpose built apparatus, and solid characterization (task 2), using XRCT and more developed technologies, allowed observation of dissolution and precipitation processes under CO2 reservoir conditions. These observations were combined with results from PIV experiments on multi-phase fluids (task 3) in typical flow path geometries. The results of the tasks 1, 2, and 3 were compiled and integrated into numerical models utilizing Lattice-Boltzmann simulations (task 4) to realistically model the physical processes and were ultimately folded into TOUGH2 code for reservoir scale modeling (task 5). Compilation of the thermodynamic database assisted comparisons to PIV experiments (Task 3) and greatly improved Lattice Boltzmann (Task 4) and TOUGH2 simulations (Task 5). PIV (Task 3) and experimental apparatus (Task 1) have identified problem areas in TOUGHREACT code. Additional lab experiments and coding work has been integrated into an improved numerical modeling code.
Interplay of vacuolar transporters for coupling primary and secondary active transport
Directory of Open Access Journals (Sweden)
Michèle Siek
2016-10-01
Full Text Available Secondary active transporters are driven by the proton motif force which is generated by primary active transporters such as the vacuolar proton pumps V-ATPase and V-PPase. The vacuole occupies up to 90 % of the mature cell and acidification of the vacuolar lumen is a challenging and energy-consuming task for the plant cell. Therefore, a direct coupling of primary and secondary active transporters is expected to enhance transport efficiency and to reduce energy consumption by transport processes across the tonoplast. This has been addressed by analyzing physical and functional interactions between the V-ATPase and a selection of vacuolar transporters including the primary active proton pump AVP1, the calcium ion/proton exchanger CAX1, the potassium ion/proton symporter KUP5, the sodium ion/proton exchanger NHX1, and the anion/proton exchanger CLC-c. Physical interaction was demonstrated in vivo for the V-ATPase and the secondary active transporters CAX1 and CLC-c, which are responsible for calcium- and anion-accumulation in the vacuole, respectively. Measurements of V-ATPase activity and vacuolar pH revealed a functional interaction of V-ATPase and CAX1, CLC-c that is likely caused by the observed physical interaction. The complex of the V-ATPase further interacts with the nitrate reductase 2, and as a result, nitrate assimilation is directly linked to the energization of vacuolar nitrate accumulation by secondary active anion/proton exchangers.
Swain, Eric D.; Decker, Jeremy D.
2009-01-01
A numerical model application was developed for the coastal area inland of the Ten Thousand Islands (TTI) in southwestern Florida using the Flow and Transport in a Linked Overland/Aquifer Density-Dependent System (FTLOADDS) model. This model couples a two-dimensional dynamic surface-water model with a three-dimensional groundwater model, and has been applied to several locations in southern Florida. The model application solves equations for salt transport in groundwater and surface water, and also simulates surface-water temperature using a newly enhanced heat transport algorithm. One of the purposes of the TTI application is to simulate hydrologic factors that relate to habitat suitability for the West Indian Manatee. Both salinity and temperature have been shown to be important factors for manatee survival. The inland area of the TTI domain is the location of the Picayune Strand Restoration Project, which is designed to restore predevelopment hydrology through the filling and plugging of canals, construction of spreader channels, and the construction of levees and pump stations. The effects of these changes are simulated to determine their effects on manatee habitat. The TTI application utilizes a large amount of input data for both surface-water and groundwater flow simulations. These data include topography, frictional resistance, atmospheric data including rainfall and air temperature, aquifer properties, and boundary conditions for tidal levels, inflows, groundwater heads, and salinities. Calibration was achieved by adjusting the parameters having the largest uncertainty: surface-water inflows, the surface-water transport dispersion coefficient, and evapotranspiration. A sensitivity analysis did not indicate that further parameter changes would yield an overall improvement in simulation results. The agreement between field data from GPS-tracked manatees and TTI application results demonstrates that the model can predict the salinity and temperature
Energy Technology Data Exchange (ETDEWEB)
Lovley, Derek R.
2014-03-05
The project was highly successful in improving the understanding of physiological and ecological factors controlling the growth and interaction of subsurface microorganisms and in developing better strategies for in silico modeling of the interactions of subsurface microorganisms with other species and their environment.
Line photon transport in a non-homogeneous plasma using radiative coupling coefficients
International Nuclear Information System (INIS)
Florido, R.; Gil, J.M.; Rodriguez, R.; Rubiano, J.G.; Martel, P.; Florido, R.; Gil, J.M.; Rodriguez, R.; Rubiano, J.G.; Martel, P.; Minguez, E.
2006-01-01
We present a steady-state collisional-radiative model for the calculation of level populations in non-homogeneous plasmas with planar geometry. The line photon transport is taken into account following an angle- and frequency-averaged escape probability model. Several models where the same approach has been used can be found in the literature, but the main difference between our model and those ones is that the details of geometry are exactly treated in the definition of coupling coefficients and a local profile is taken into account in each plasma cell. (authors)
Electron-vibron coupling effects on electron transport via a single-molecule magnet
McCaskey, Alexander; Yamamoto, Yoh; Warnock, Michael; Burzurí, Enrique; van der Zant, Herre S. J.; Park, Kyungwha
2015-03-01
We investigate how the electron-vibron coupling influences electron transport via an anisotropic magnetic molecule, such as a single-molecule magnet (SMM) Fe4, by using a model Hamiltonian with parameter values obtained from density-functional theory (DFT). The magnetic anisotropy parameters, vibrational energies, and electron-vibron coupling strengths of the Fe4 are computed using DFT. A giant spin model is applied to the Fe4 with only two charge states, specifically a neutral state with a total spin S =5 and a singly charged state with S =9 /2 , which is consistent with our DFT result and experiments on Fe4 single-molecule transistors. In sequential electron tunneling, we find that the magnetic anisotropy gives rise to new features in the conductance peaks arising from vibrational excitations. In particular, the peak height shows a strong, unusual dependence on the direction as well as magnitude of applied B field. The magnetic anisotropy also introduces vibrational satellite peaks whose position and height are modified with the direction and magnitude of applied B field. Furthermore, when multiple vibrational modes with considerable electron-vibron coupling have energies close to one another, a low-bias current is suppressed, independently of gate voltage and applied B field, although that is not the case for a single mode with a similar electron-vibron coupling. In the former case, the conductance peaks reveal a stronger B -field dependence than in the latter case. The new features appear because the magnetic anisotropy barrier is of the same order of magnitude as the energies of vibrational modes with significant electron-vibron coupling. Our findings clearly show the interesting interplay between magnetic anisotropy and electron-vibron coupling in electron transport via the Fe4. Similar behavior can be observed in transport via other anisotropic magnetic molecules.
Charge transport across a single-Cooper-pair transistor coupled to a resonant transmission line
Energy Technology Data Exchange (ETDEWEB)
Leppaekangas, Juha [Institut fuer Theoretische Festkoerperphysik, Karlsruhe Institute of Technology, D-76128 Karlsruhe (Germany); Department of Physical Sciences, University of Oulu, FI-90014 Oulu (Finland); Pashkin, Yuri [NEC Nano Electronics Research Laboratories, RIKEN Advanced Science Institute, Tsukuba, Ibaraki 305-8501 (Japan); Thuneberg, Erkki [Department of Physical Sciences, University of Oulu, FI-90014 Oulu (Finland)
2010-07-01
We have investigated charge transport in ultrasmall superconducting single and double Josephson junctions coupled to a transmission-line resonator. The microstrip resonator is naturally formed by the on-chip leads and the sample holder. We observe equidistant peaks in the transport characteristics of both types of devices and attribute them to the process involving simultaneous tunneling of Cooper pairs and photon emission into the resonator. The experimental data is well reproduced with the orthodox model of Cooper pair tunneling that accounts for the microwave photon emission into the resonator.
Coupled Michigan MHD - Rice Convection Model Results
de Zeeuw, D.; Sazykin, S.; Wolf, D.; Gombosi, T.; Powell, K.
2002-12-01
A new high performance Rice Convection Model (RCM) has been coupled to the adaptive-grid Michigan MHD model (BATSRUS). This fully coupled code allows us to self-consistently simulate the physics in the inner and middle magnetosphere. A study will be presented of the basic characteristics of the inner and middle magnetosphere in the context of a single coupled-code run for idealized storm inputs. The analysis will include region-2 currents, shielding of the inner magnetosphere, partial ring currents, pressure distribution, magnetic field inflation, and distribution of pV^gamma.
Next Generation Transport Phenomenology Model
Strickland, Douglas J.; Knight, Harold; Evans, J. Scott
2004-01-01
This report describes the progress made in Quarter 3 of Contract Year 3 on the development of Aeronomy Phenomenology Modeling Tool (APMT), an open-source, component-based, client-server architecture for distributed modeling, analysis, and simulation activities focused on electron and photon transport for general atmospheres. In the past quarter, column emission rate computations were implemented in Java, preexisting Fortran programs for computing synthetic spectra were embedded into APMT through Java wrappers, and work began on a web-based user interface for setting input parameters and running the photoelectron and auroral electron transport models.
Methods for testing transport models
International Nuclear Information System (INIS)
Singer, C.; Cox, D.
1991-01-01
Substantial progress has been made over the past year on six aspects of the work supported by this grant. As a result, we have in hand for the first time a fairly complete set of transport models and improved statistical methods for testing them against large databases. We also have initial results of such tests. These results indicate that careful application of presently available transport theories can reasonably well produce a remarkably wide variety of tokamak data
Coupled finite element modeling of piezothermoelastic materials
Senousy, M. S.; Rajapakse, R. K. N. D.; Gadala, M.
2007-04-01
The governing equations of piezo-thermoelastic materials show full coupling between mechanical, electric, and temperature fields. It is often assumed in the literature that in high-frequency oscillations, the coupling between the temperature and mechanical displacement and electric field is small and, therefore, can be neglected. A solution for the temperature field is then determined from an uncoupled equation. A finite element (FE) model that accounts for full coupling between the mechanical, electric, and thermal fields, nonlinear constitutive behavior and heat generation resulting from dielectric losses under alternating driving fields is under development. This paper presents a linear fully coupled model as an early development of the fully coupled nonlinear FE model. In the linear model, a solution for all field variables is obtained simultaneously and compared with the uncoupled solution. The finite element model is based on the weighted-residual principle and uses 2-D four-node isoparametric finite elements with four degrees of freedom per node. A thin piezoelectric square disk is modeled to obtain some preliminary understanding of the coupled fields in a piezoelectric stack actuator.
International Nuclear Information System (INIS)
Gopinath, D.V.
1994-01-01
An attempt has been made here to present a brief outline of the major processes and problems in the environmental modelling with special reference to radionuclide migration in surface waters. The intention has been only to provide a bird's eye view of this fertile and socially relevant area of scientific pursuit. (author). 2 figs., 4 tabs
Mechanism of coupling drug transport reactions located in two different membranes
Directory of Open Access Journals (Sweden)
Helen I. Zgurskaya
2015-02-01
Full Text Available Gram- negative bacteria utilize a diverse array of multidrug transporters to pump toxic compounds out of cells. Some transporters together with periplasmic membrane fusion proteins (MFPs and outer membrane channels assemble trans-envelope complexes that expel multiple antibiotics across outer membranes of Gram-negative bacteria and into the external medium. Others further potentiate this efflux by pumping drugs across the inner membrane into the periplasm. Together these transporters create a powerful network of efflux that protect bacteria against a broad range of antimicrobial agents. This review is focused on the mechanism of coupling transport reactions located in two different membranes of Gram-negative bacteria. Using a combination of biochemical, genetic and biophysical approaches we have reconstructed the sequence of events leading to the assembly of trans-envelope drug efflux complexes and characterized the roles of periplasmic and outer membrane proteins in this process. Our recent data suggest a critical step in the activation of intermembrane efflux pumps, which is controlled by MFPs. We propose that the reaction cycles of transporters are tightly coupled to the assembly of the trans-envelope complexes. Transporters and MFPs exist in the inner membrane as dormant complexes. The activation of complexes is triggered by MFP binding to the outer membrane channel, which leads to a conformational change in the membrane proximal domain of MFP needed for stimulation of transporters. The activated MFP-transporter complex engages the outer membrane channel to expel substrates across the outer membrane. The recruitment of the channel is likely triggered by binding of effectors (substrates to MFP or MFP-transporter complexes. This model together with recent structural and functional advances in the field of drug efflux provides a fairly detailed understanding of the mechanism of drug efflux across the two membranes.
Modelling radioiodine transport across a capillary fringe
International Nuclear Information System (INIS)
Mathias, Simon A.; Butler, Adrian P.; Wheater, Howard S.
2008-01-01
Due to its long radioactive half-life, iodine-129 is considered to be an important radionuclide in the context of underground radioactive waste disposal safety assessment. Iodine speciates as iodide (I - ) in reducing conditions and iodate (IO 3 - ) in oxidizing conditions. As iodate is more reactive, it is much less mobile than iodide. Consequently, in considering vertically upward transport within a soil profile, iodine will tend to accumulate at the top of the capillary fringe. In this paper, a model of iodine transport across a capillary fringe is developed by coupling equations for variably saturated flow, oxygen dynamics and rate-limited sorption. Model parameters are obtained by consideration of literature values, calibration on soil column data and other supporting laboratory experiments. The results demonstrate the importance of rate kinetics on the migration and bioavailability of radioiodine in the near-surface environment
Modelling radioiodine transport across a capillary fringe.
Mathias, Simon A; Butler, Adrian P; Wheater, Howard S
2008-04-01
Due to its long radioactive half-life, iodine-129 is considered to be an important radionuclide in the context of underground radioactive waste disposal safety assessment. Iodine speciates as iodide (I-) in reducing conditions and iodate (IO3-) in oxidizing conditions. As iodate is more reactive, it is much less mobile than iodide. Consequently, in considering vertically upward transport within a soil profile, iodine will tend to accumulate at the top of the capillary fringe. In this paper, a model of iodine transport across a capillary fringe is developed by coupling equations for variably saturated flow, oxygen dynamics and rate-limited sorption. Model parameters are obtained by consideration of literature values, calibration on soil column data and other supporting laboratory experiments. The results demonstrate the importance of rate kinetics on the migration and bioavailability of radioiodine in the near-surface environment.
Heat transport through quantum Hall edge states: Tunneling versus capacitive coupling to reservoirs
Aita, Hugo; Arrachea, Liliana; Naón, Carlos; Fradkin, Eduardo
2013-08-01
We study the heat transport along an edge state of a two-dimensional electron gas in the quantum Hall regime, in contact to two reservoirs at different temperatures. We consider two exactly solvable models for the edge state coupled to the reservoirs. The first one corresponds to filling ν=1 and tunneling coupling to the reservoirs. The second one corresponds to integer or fractional filling of the sequence ν=1/m (with m odd), and capacitive coupling to the reservoirs. In both cases, we solve the problem by means of nonequilibrium Green function formalism. We show that heat propagates chirally along the edge in the two setups. We identify two temperature regimes, defined by Δ, the mean level spacing of the edge. At low temperatures, TΔ, finite-size effects become irrelevant, but the heat transport strongly depends on the strength of the edge-reservoir interactions, in both cases. The thermal conductance for tunneling coupling grows linearly with T, whereas for the capacitive case, it saturates to a value that depends on the coupling strengths and the filling factors of the edge and the contacts.
Multiscale modelling of coupled problems in porous materials
Carmeliet, Jan; Derluyn, Hannelore; Mertens, Stijn; Moonen, Peter
2008-01-01
In this paper a multiscale approach for coupled mechanical and transport phenomena in porous media is presented. It is shown that monoscale approaches show different limitations: phenomena like nonlinear elasticity, hysteresis, stiffness recovery in compressive loading, preferential moisture uptake into cracks, changes of the permeability caused by changes in the pore structure due to chemical processes are not taken adequately into account. The multiscale mechanical model is b...
Fractional dynamical model for neurovascular coupling
Belkhatir, Zehor
2014-08-01
The neurovascular coupling is a key mechanism linking the neural activity to the hemodynamic behavior. Modeling of this coupling is very important to understand the brain function but it is at the same time very complex due to the complexity of the involved phenomena. Many studies have reported a time delay between the neural activity and the cerebral blood flow, which has been described by adding a delay parameter in some of the existing models. An alternative approach is proposed in this paper, where a fractional system is used to model the neurovascular coupling. Thanks to its nonlocal property, a fractional derivative is suitable for modeling the phenomena with delay. The proposed model is coupled with the first version of the well-known balloon model, which relates the cerebral blood flow to the Blood Oxygen Level Dependent (BOLD) signal measured using functional Magnetic Resonance Imaging (fMRI). Through some numerical simulations, the properties of the fractional model are explained and some preliminary comparisons to a real BOLD data set are provided. © 2014 IEEE.
Analysis of the sodium recirculation theory of solute-coupled water transport in small intestine
DEFF Research Database (Denmark)
Larsen, Erik Hviid; Sørensen, Jakob Balslev; Sørensen, Jens Nørkaer
2002-01-01
Our previous mathematical model of solute-coupled water transport through the intestinal epithelium is extended for dealing with electrolytes rather than electroneutral solutes. A 3Na+-2K+ pump in the lateral membranes provides the energy-requiring step for driving transjunctional and translateral...... permeabilities and pump constants of fluxes of water and electrolytes, volumes and ion concentrations of cell and lateral intercellular space (lis), and membrane potentials and conductances. Simulating physiological bioelectrical features together with cellular and paracellular fluxes of the sodium ion......, computations predict that the concentration differences between lis and bathing solutions are small for all three ions. Nevertheless, the diffusion fluxes of the ions out of lis significantly exceed their mass transports. It is concluded that isotonic transport requires recirculation of all three ions...
A Coupled Atmospheric and Wave Modeling System for Storm Simulations
DEFF Research Database (Denmark)
Du, Jianting; Larsén, Xiaoli Guo; Bolanos, R.
2015-01-01
This study aims at improving the simulation of wind and waves during storms in connection with wind turbine design and operations in coastal areas. For this particular purpose, we investigated the Coupled-Ocean-Atmosphere-Wave-Sediment Transport (COAWST) Modeling System which couples the Weather...... to parametrize z0. The results are validated through QuikScat data and point measurements from an open ocean site Ekosk and a coastal, relatively shallow water site Horns Rev. It is found that the modeling system captures in general better strong wind and strong wave characteristics for open ocean condition than...... Research and Forecasting (WRF) Model with the thirdgeneration ocean wave modelSWAN. This study investigates mainly two issues: spatial resolution and the wind-wave interface parameter roughness length(z0). To study the impact of resolution, the nesting function for both WRF and SWAN is used, with spatial...
Natural climate variability in a coupled model
International Nuclear Information System (INIS)
Zebiak, S.E.; Cane, M.A.
1990-01-01
Multi-century simulations with a simplified coupled ocean-atmosphere model are described. These simulations reveal an impressive range of variability on decadal and longer time scales, in addition to the dominant interannual el Nino/Southern Oscillation signal that the model originally was designed to simulate. Based on a very large sample of century-long simulations, it is nonetheless possible to identify distinct model parameter sensitivities that are described here in terms of selected indices. Preliminary experiments motivated by general circulation model results for increasing greenhouse gases suggest a definite sensitivity to model global warming. While these results are not definitive, they strongly suggest that coupled air-sea dynamics figure prominently in global change and must be included in models for reliable predictions
Schwinger model with higher derivative couplings
Energy Technology Data Exchange (ETDEWEB)
Barcelos-Neto, J.; Natividade, C.P. (Universidade Federal do Rio de Janeiro, RJ (Brazil). Inst. de Fisica)
1991-02-01
We study a version of the Schwinger model where fermion and gauge fields are coupled by means of higher derivatives. We show that, regardless of possible existence of ghosts and non-unitarity, the model is completely soluble and the anomalous axial divergence and the mass generated for the photon field are the same as in the usual model. The confinement of the electric charge is also discussed. (orig.).
Runkel, Robert L.
2010-01-01
OTEQ is a mathematical simulation model used to characterize the fate and transport of waterborne solutes in streams and rivers. The model is formed by coupling a solute transport model with a chemical equilibrium submodel. The solute transport model is based on OTIS, a model that considers the physical processes of advection, dispersion, lateral inflow, and transient storage. The equilibrium submodel is based on MINTEQ, a model that considers the speciation and complexation of aqueous species, acid-base reactions, precipitation/dissolution, and sorption. Within OTEQ, reactions in the water column may result in the formation of solid phases (precipitates and sorbed species) that are subject to downstream transport and settling processes. Solid phases on the streambed may also interact with the water column through dissolution and sorption/desorption reactions. Consideration of both mobile (waterborne) and immobile (streambed) solid phases requires a unique set of governing differential equations and solution techniques that are developed herein. The partial differential equations describing physical transport and the algebraic equations describing chemical equilibria are coupled using the sequential iteration approach. The model's ability to simulate pH, precipitation/dissolution, and pH-dependent sorption provides a means of evaluating the complex interactions between instream chemistry and hydrologic transport at the field scale. This report details the development and application of OTEQ. Sections of the report describe model theory, input/output specifications, model applications, and installation instructions. OTEQ may be obtained over the Internet at http://water.usgs.gov/software/OTEQ.
A Coupled model for ERT monitoring of contaminated sites
Wang, Yuling; Zhang, Bo; Gong, Shulan; Xu, Ya
2018-02-01
The performance of electrical resistivity tomography (ERT) system is usually investigated using a fixed resistivity distribution model in numerical simulation study. In this paper, a method to construct a time-varying resistivity model by coupling water transport, solute transport and constant current field is proposed for ERT monitoring of contaminated sites. Using the proposed method, a monitoring model is constructed for a contaminated site with a pollution region on the surface and ERT monitoring results at different time is calculated by the finite element method. The results show that ERT monitoring profiles can effectively reflect the increase of the pollution area caused by the diffusion of pollutants, but the extent of the pollution is not exactly the same as the actual situation. The model can be extended to any other case and can be used to scheme design and results analysis for ERT monitoring.
Modeling axisymmetric flow and transport
Langevin, C.D.
2008-01-01
Unmodified versions of common computer programs such as MODFLOW, MT3DMS, and SEAWAT that use Cartesian geometry can accurately simulate axially symmetric ground water flow and solute transport. Axisymmetric flow and transport are simulated by adjusting several input parameters to account for the increase in flow area with radial distance from the injection or extraction well. Logarithmic weighting of interblock transmissivity, a standard option in MODFLOW, can be used for axisymmetric models to represent the linear change in hydraulic conductance within a single finite-difference cell. Results from three test problems (ground water extraction, an aquifer push-pull test, and upconing of saline water into an extraction well) show good agreement with analytical solutions or with results from other numerical models designed specifically to simulate the axisymmetric geometry. Axisymmetric models are not commonly used but can offer an efficient alternative to full three-dimensional models, provided the assumption of axial symmetry can be justified. For the upconing problem, the axisymmetric model was more than 1000 times faster than an equivalent three-dimensional model. Computational gains with the axisymmetric models may be useful for quickly determining appropriate levels of grid resolution for three-dimensional models and for estimating aquifer parameters from field tests.
Plasma edge modelling with ICRF coupling
Directory of Open Access Journals (Sweden)
Zhang Wei
2017-01-01
Full Text Available The physics of Radio-Frequency (RF wave heating in the Ion Cyclotron Range of Frequencies (ICRF in the core plasmas of fusion devices are relatively well understood while those in the Scrape-Off Layer (SOL remain still unresolved. This paper is dedicated to study the ICRF interactions with the plasma edge, mainly from the theoretical and numerical point of view, in particular with the 3D edge plasma fluid and neutral transport code EMC3-EIRENE and various wave codes. Here emphasis is given to the improvement of ICRF coupling with local gas puffing and to the ICRF induced density convection in the SOL.
Fowler, S. J.; Driesner, T.; Kulik, D.; Wagner, T.
2010-12-01
We present a novel computational tool for modelling temporally and spatially varying chemical interactions between hydrothermal fluids and rocks that may affect the long-term performance of geothermal reservoirs. The code is written in C++. It incorporates fluid-rock interaction and scale formation self-consistently, via a modular coupling approach that combines the Complex System Modelling Platform (CSMP++) code for fluid flow in porous and fractured media (Matthai et al., 2007) with the numerical kernel (GEMIPM2K) of the GEM-Selektor Gibbs free energy minimization package (Kulik, Wagner et al., 2007). CSMP++ uses finite element-finite volume spatial discretization, implicit or explicit time discretization, and an operator splitting approach to solve equations. The GEM-Selektor package supports a wide range of equation of state and activity models, facilitating calculation of complex fluid-mineral equilibria. Coupled code input includes temperature, pressure, a charge balance, and total amounts of system chemical elements, as well as domain and boundary condition specifications. Speciation, thermodynamic, and physical properties of the system are output. Critical advantages of the coupled code compared to existing hydrothermal reactive transport models are: (1) simultaneous consideration of complex solid solutions (e.g., clay minerals) and non-ideal aqueous solutions (GEMIPM2K), and (2) a discretization scheme that can be applied to mass and heat transport in irregular, geologically realistic geometries (CSMP++). Each coupled simulation results in a thermodynamically-based description of the geochemical and physical state of a hydrothermal system evolving along a complex P-T-X path. The code design allows for efficient and flexible incorporation of numerical and thermodynamic database improvements. We apply the coupled code to a number of geologic applications to test its accuracy and performance. Kulik, D., Wagner, T. et al. (2007). GEM-Selektor (GEMS-PSI) home
Analysis of the sodium recirculation theory of solute-coupled water transport in small intestine.
Larsen, Erik Hviid; Sørensen, Jakob Balslev; Sørensen, Jens Nørkaer
2002-07-01
Our previous mathematical model of solute-coupled water transport through the intestinal epithelium is extended for dealing with electrolytes rather than electroneutral solutes. A 3Na+-2K+ pump in the lateral membranes provides the energy-requiring step for driving transjunctional and translateral flows of water across the epithelium with recirculation of the diffusible ions maintained by a 1Na+-1K+-2Cl- cotransporter in the plasma membrane facing the serosal compartment. With intracellular non-diffusible anions and compliant plasma membranes, the model describes the dependence on membrane permeabilities and pump constants of fluxes of water and electrolytes, volumes and ion concentrations of cell and lateral intercellular space (lis), and membrane potentials and conductances. Simulating physiological bioelectrical features together with cellular and paracellular fluxes of the sodium ion, computations predict that the concentration differences between lis and bathing solutions are small for all three ions. Nevertheless, the diffusion fluxes of the ions out of lis significantly exceed their mass transports. It is concluded that isotonic transport requires recirculation of all three ions. The computed sodium recirculation flux that is required for isotonic transport corresponds to that estimated in experiments on toad small intestine. This result is shown to be robust and independent of whether the apical entrance mechanism for the sodium ion is a channel, a SGLT1 transporter driving inward uphill water flux, or an electroneutral Na+-K+-2Cl- cotransporter.
Energy Technology Data Exchange (ETDEWEB)
Bauer, Georg; Gamnitzer, Peter [Institute for Computational Mechanics, Technische Universität München, Boltzmannstr. 15, 85747 Garching (Germany); Gravemeier, Volker, E-mail: vgravem@lnm.mw.tum.de [Institute for Computational Mechanics, Technische Universität München, Boltzmannstr. 15, 85747 Garching (Germany); Emmy Noether Research Group “Computational Multiscale Methods for Turbulent Combustion”, Technische Universität München, Boltzmannstr. 15, 85747 Garching (Germany); Wall, Wolfgang A. [Institute for Computational Mechanics, Technische Universität München, Boltzmannstr. 15, 85747 Garching (Germany)
2013-10-15
Highlights: •We present a computational method for coupled multi-ion transport in turbulent flow. •The underlying formulation is a variational multiscale finite element method. •It is combined with the isogeometric concept for electrochemical systems. •Coupled multi-ion transport in fully turbulent Taylor–Couette flow is simulated. •This example is an important model problem for rotating cylinder electrodes. -- Abstract: Electrochemical processes, such as electroplating of large items in galvanic baths, are often coupled to turbulent flow. In this study, we propose an isogeometric residual-based variational multiscale finite element method for multi-ion transport in dilute electrolyte solutions under turbulent flow conditions. In other words, this means that the concepts of isogeometric discretization and variational multiscale methods are successfully combined for developing a method capable of simulating the challenging problem of coupled multi-ion transport in turbulent flow. We present a comprehensive three-dimensional computational method taking into account, among others, coupled convection–diffusion-migration equations subject to an electroneutrality constraint in combination with phenomenological electrode-kinetics modeling. The electrochemical subproblem is one-way coupled to turbulent incompressible flow via convection. Ionic mass transfer in turbulent Taylor–Couette flow is investigated, representing an important model problem for rotating-cylinder-electrode configurations. Multi-ion transport as considered here is an example for mass transport at high Schmidt number (Sc=1389). An isogeometric discretization is especially advantageous for the present problem, since (i) curved boundaries can be represented exactly, and (ii) it has been proven to provide very accurate solutions for flow quantities when being applied in combination with residual-based variational multiscale modeling. We demonstrate that the method is robust and provides
Directory of Open Access Journals (Sweden)
Armen N. Kocharian
2016-05-01
Full Text Available Rashba spin-orbit effects and electron correlations in the two-dimensional cylindrical lattices of square geometries are assessed using mesoscopic two-, three- and four-leg ladder structures. Here the electron transport properties are systematically calculated by including the spin-orbit coupling in tight binding and Hubbard models threaded by a magnetic flux. These results highlight important aspects of possible symmetry breaking mechanisms in square ladder geometries driven by the combined effect of a magnetic gauge field spin-orbit interaction and temperature. The observed persistent current, spin and charge polarizations in the presence of spin-orbit coupling are driven by separation of electron and hole charges and opposite spins in real-space. The modeled spin-flip processes on the pairing mechanism induced by the spin-orbit coupling in assembled nanostructures (as arrays of clusters engineered in various two-dimensional multi-leg structures provide an ideal playground for understanding spatial charge and spin density inhomogeneities leading to electron pairing and spontaneous phase separation instabilities in unconventional superconductors. Such studies also fall under the scope of current challenging problems in superconductivity and magnetism, topological insulators and spin dependent transport associated with numerous interfaces and heterostructures.
Drift-Scale Coupled Processes (DST and THC Seepage) Models
Energy Technology Data Exchange (ETDEWEB)
E. Gonnenthal; N. Spyoher
2001-02-05
The purpose of this Analysis/Model Report (AMR) is to document the Near-Field Environment (NFE) and Unsaturated Zone (UZ) models used to evaluate the potential effects of coupled thermal-hydrologic-chemical (THC) processes on unsaturated zone flow and transport. This is in accordance with the ''Technical Work Plan (TWP) for Unsaturated Zone Flow and Transport Process Model Report'', Addendum D, Attachment D-4 (Civilian Radioactive Waste Management System (CRWMS) Management and Operating Contractor (M and O) 2000 [153447]) and ''Technical Work Plan for Nearfield Environment Thermal Analyses and Testing'' (CRWMS M and O 2000 [153309]). These models include the Drift Scale Test (DST) THC Model and several THC seepage models. These models provide the framework to evaluate THC coupled processes at the drift scale, predict flow and transport behavior for specified thermal loading conditions, and predict the chemistry of waters and gases entering potential waste-emplacement drifts. The intended use of this AMR is to provide input for the following: (1) Performance Assessment (PA); (2) Abstraction of Drift-Scale Coupled Processes AMR (ANL-NBS-HS-000029); (3) UZ Flow and Transport Process Model Report (PMR); and (4) Near-Field Environment (NFE) PMR. The work scope for this activity is presented in the TWPs cited above, and summarized as follows: continue development of the repository drift-scale THC seepage model used in support of the TSPA in-drift geochemical model; incorporate heterogeneous fracture property realizations; study sensitivity of results to changes in input data and mineral assemblage; validate the DST model by comparison with field data; perform simulations to predict mineral dissolution and precipitation and their effects on fracture properties and chemistry of water (but not flow rates) that may seep into drifts; submit modeling results to the TDMS and document the models. The model development, input data
Parallelization of the Coupled Earthquake Model
Block, Gary; Li, P. Peggy; Song, Yuhe T.
2007-01-01
This Web-based tsunami simulation system allows users to remotely run a model on JPL s supercomputers for a given undersea earthquake. At the time of this reporting, predicting tsunamis on the Internet has never happened before. This new code directly couples the earthquake model and the ocean model on parallel computers and improves simulation speed. Seismometers can only detect information from earthquakes; they cannot detect whether or not a tsunami may occur as a result of the earthquake. When earthquake-tsunami models are coupled with the improved computational speed of modern, high-performance computers and constrained by remotely sensed data, they are able to provide early warnings for those coastal regions at risk. The software is capable of testing NASA s satellite observations of tsunamis. It has been successfully tested for several historical tsunamis, has passed all alpha and beta testing, and is well documented for users.
Coupled intertwiner dynamics: A toy model for coupling matter to spin foam models
Steinhaus, Sebastian
2015-09-01
The universal coupling of matter and gravity is one of the most important features of general relativity. In quantum gravity, in particular spin foams, matter couplings have been defined in the past, yet the mutual dynamics, in particular if matter and gravity are strongly coupled, are hardly explored, which is related to the definition of both matter and gravitational degrees of freedom on the discretization. However, extracting these mutual dynamics is crucial in testing the viability of the spin foam approach and also establishing connections to other discrete approaches such as lattice gauge theories. Therefore, we introduce a simple two-dimensional toy model for Yang-Mills coupled to spin foams, namely an Ising model coupled to so-called intertwiner models defined for SU (2 )k. The two systems are coupled by choosing the Ising coupling constant to depend on spin labels of the background, as these are interpreted as the edge lengths of the discretization. We coarse grain this toy model via tensor network renormalization and uncover an interesting dynamics: the Ising phase transition temperature turns out to be sensitive to the background configurations and conversely, the Ising model can induce phase transitions in the background. Moreover, we observe a strong coupling of both systems if close to both phase transitions.
Modelling sediment clasts transport during landscape evolution
Carretier, Sébastien; Martinod, Pierre; Reich, Martin; Godderis, Yves
2016-03-01
Over thousands to millions of years, the landscape evolution is predicted by models based on fluxes of eroded, transported and deposited material. The laws describing these fluxes, corresponding to averages over many years, are difficult to prove with the available data. On the other hand, sediment dynamics are often tackled by studying the distribution of certain grain properties in the field (e.g. heavy metals, detrital zircons, 10Be in gravel, magnetic tracers). There is a gap between landscape evolution models based on fluxes and these field data on individual clasts, which prevent the latter from being used to calibrate the former. Here we propose an algorithm coupling the landscape evolution with mobile clasts. Our landscape evolution model predicts local erosion, deposition and transfer fluxes resulting from hillslope and river processes. Clasts of any size are initially spread in the basement and are detached, moved and deposited according to probabilities using these fluxes. Several river and hillslope laws are studied. Although the resulting mean transport rate of the clasts does not depend on the time step or the model cell size, our approach is limited by the fact that their scattering rate is cell-size-dependent. Nevertheless, both their mean transport rate and the shape of the scattering-time curves fit the predictions. Different erosion-transport laws generate different clast movements. These differences show that studying the tracers in the field may provide a way to establish these laws on the hillslopes and in the rivers. Possible applications include the interpretation of cosmogenic nuclides in individual gravel deposits, provenance analyses, placers, sediment coarsening or fining, the relationship between magnetic tracers in rivers and the river planform, and the tracing of weathered sediment.
Advanced transport modeling of toroidal plasmas with transport barriers
International Nuclear Information System (INIS)
Fukuyama, A.; Murakami, S.; Honda, M.; Izumi, Y.; Yagi, M.; Nakajima, N.; Nakamura, Y.; Ozeki, T.
2005-01-01
Transport modeling of toroidal plasmas is one of the most important issue to predict time evolution of burning plasmas and to develop control schemes in reactor plasmas. In order to describe the plasma rotation and rapid transition self-consistently, we have developed an advanced scheme of transport modeling based on dynamical transport equation and applied it to the analysis of transport barrier formation. First we propose a new transport model and examine its behavior by the use of conventional diffusive transport equation. This model includes the electrostatic toroidal ITG mode and the electromagnetic ballooning mode and successfully describes the formation of internal transport barriers. Then the dynamical transport equation is introduced to describe the plasma rotation and the radial electric field self-consistently. The formation of edge transport barriers is systematically studied and compared with experimental observations. The possibility of kinetic transport modeling in velocity space is also examined. Finally the modular structure of integrated modeling code for tokamaks and helical systems is discussed. (author)
Constitutive model for coupled inelasticity and damage
International Nuclear Information System (INIS)
Kawai, M.
1995-01-01
A constitutive model to describe a coupling between deformation and damage due to creep of polycrystalline metallic materials is developed from phenomenological and continuum mechanics points of view. The constitutive modeling is based on the irreversible thermodynamics for internal state variable theories, where the thermodynamic potentials, i.e., free energy and dissipation energy functions, are defined using hardening and damage variables. The material damage is assumed to be isotropic. We first derive a damage coupled kinematic-hardening model in the invariant form on the basis of the Malinin-Khadjinsky model. Then, an isotropic-hardening model which includes a coupling with damage is formulated by assuming a particular representation of the kinematic hardening variable. The evolution equation of the hardening variable is prescribed by the Bailey-Orowan format which includes the effect of damage. The damage rate is governed by the magnitude of the assumed strain hardening variable. These models can describe a transition from primary to tertiary creep stages, and it is applicable to variable loading conditions. In a particular case the expression for the creep rupture time has a similar form to the Kachanov-Rabotnov type, although it depends on the time and damage at the instant of a hardening saturation under the applied stress condition. (author)
Drift-Scale Coupled Processes (DST and THC Seepage) Models
Energy Technology Data Exchange (ETDEWEB)
P. Dixon
2004-04-05
The purpose of this Model Report (REV02) is to document the unsaturated zone (UZ) models used to evaluate the potential effects of coupled thermal-hydrological-chemical (THC) processes on UZ flow and transport. This Model Report has been developed in accordance with the ''Technical Work Plan for: Performance Assessment Unsaturated Zone'' (Bechtel SAIC Company, LLC (BSC) 2002 [160819]). The technical work plan (TWP) describes planning information pertaining to the technical scope, content, and management of this Model Report in Section 1.12, Work Package AUZM08, ''Coupled Effects on Flow and Seepage''. The plan for validation of the models documented in this Model Report is given in Attachment I, Model Validation Plans, Section I-3-4, of the TWP. Except for variations in acceptance criteria (Section 4.2), there were no deviations from this TWP. This report was developed in accordance with AP-SIII.10Q, ''Models''. This Model Report documents the THC Seepage Model and the Drift Scale Test (DST) THC Model. The THC Seepage Model is a drift-scale process model for predicting the composition of gas and water that could enter waste emplacement drifts and the effects of mineral alteration on flow in rocks surrounding drifts. The DST THC model is a drift-scale process model relying on the same conceptual model and much of the same input data (i.e., physical, hydrological, thermodynamic, and kinetic) as the THC Seepage Model. The DST THC Model is the primary method for validating the THC Seepage Model. The DST THC Model compares predicted water and gas compositions, as well as mineral alteration patterns, with observed data from the DST. These models provide the framework to evaluate THC coupled processes at the drift scale, predict flow and transport behavior for specified thermal-loading conditions, and predict the evolution of mineral alteration and fluid chemistry around potential waste emplacement drifts. The
Analytical model of internally coupled ears
DEFF Research Database (Denmark)
Vossen, Christine; Christensen-Dalsgaard, Jakob; Leo van Hemmen, J
2010-01-01
differences in the tympanic membrane vibrations. Both cues show strong directionality. The work presented herein sets out the derivation of a three dimensional analytical model of internally coupled ears that allows for calculation of a complete vibration profile of the membranes. The analytical model...... additionally provides the opportunity to incorporate the effect of the asymmetrically attached columella, which leads to the activation of higher membrane vibration modes. Incorporating this effect, the analytical model can explain measurements taken from the tympanic membrane of a living lizard, for example......, data demonstrating an asymmetrical spatial pattern of membrane vibration. As the analytical calculations show, the internally coupled ears increase the directional response, appearing in large directional internal amplitude differences (iAD) and in large internal time differences (iTD). Numerical...
Lin, Y.; Wang, X.; Fok, M. C. H.; Buzulukova, N.; Perez, J. D.; Chen, L. J.
2017-12-01
The interaction between the Earth's inner and outer magnetospheric regions associated with the tail fast flows is calculated by coupling the Auburn 3-D global hybrid simulation code (ANGIE3D) to the Comprehensive Inner Magnetosphere/Ionosphere (CIMI) model. The global hybrid code solves fully kinetic equations governing the ions and a fluid model for electrons in the self-consistent electromagnetic field of the dayside and night side outer magnetosphere. In the integrated computation model, the hybrid simulation provides the CIMI model with field data in the CIMI 3-D domain and particle data at its boundary, and the transport in the inner magnetosphere is calculated by the CIMI model. By joining the two existing codes, effects of the solar wind on particle transport through the outer magnetosphere into the inner magnetosphere are investigated. Our simulation shows that fast flows and flux ropes are localized transients in the magnetotail plasma sheet and their overall structures have a dawn-dusk asymmetry. Strong perpendicular ion heating is found at the fast flow braking, which affects the earthward transport of entropy-depleted bubbles. We report on the impacts from the temperature anisotropy and non-Maxwellian ion distributions associated with the fast flows on the ring current and the convection electric field.
Energy Coupling Factor-Type ABC Transporters for Vitamin Uptake in Prokaryotes
Erkens, Guus B.; Dosz-Majsnerowska, Maria; ter Beek, Josy; Slotboom, Dirk Jan
2012-01-01
Energy coupling factor (ECF) transporters are a subgroup of ATP-binding cassette (ABC) transporters involved in the uptake of vitamins and micronutrients in prokaryotes. In contrast to classical ABC importers, ECF transporters do not make use of water-soluble substrate binding proteins or domains
Comolli, A.; Dentz, M.
2015-12-01
Solute transport in geological media is in general non-Fickian as it cannot be explained in terms of equivalent homogeneous media. This anomalous character can be traced back to the existence of multiscale heterogeneity and strong correlations within the medium. Here we investigate the impact of fast heterogeneous mass transfer properties as represented by a spatially varying retardation coefficient (mass exchange between mobile and immobile regions, linear sorption-desorption reactions, variable porosity). In order to estimate the effects of spatial correlation, and disorder distribution on the average transport, we consider 2D media characterized by complex multiscale geometries and point distributions of retardation of increasing heterogeneity. Within a Lagrangian framework, we coarse-grain the Langevin equation for the transport of solute particles due to advection and diffusion in the heterogeneous medium. The large-scale transport properties are derived within a stochastic modeling approach by ensemble averaging of the coarse-grained Langevin equation . This approach shows that the effective particle motion can be described by a coupled CTRW that is fully parametrized by the distribution of the retardation coefficient and the spatial medium organization. This allows for the explicit relation of the heterogeneous medium properties to observed anomalous transport in terms of solute dispersion, breakthrough curves and spatial concentration profiles.
How LeuT shapes our understanding of the mechanisms of sodium-coupled neurotransmitter transporters.
Penmatsa, Aravind; Gouaux, Eric
2014-03-01
Neurotransmitter transporters are ion-coupled symporters that drive the uptake of neurotransmitters from neural synapses. In the past decade, the structure of a bacterial amino acid transporter, leucine transporter (LeuT), has given valuable insights into the understanding of architecture and mechanism of mammalian neurotransmitter transporters. Different conformations of LeuT, including a substrate-free state, inward-open state, and competitive and non-competitive inhibitor-bound states, have revealed a mechanistic framework for the transport and transport inhibition of neurotransmitters. The current review integrates our understanding of the mechanistic and pharmacological properties of eukaryotic neurotransmitter transporters obtained through structural snapshots of LeuT.
Nguyen, Nhan; Ting, Eric
2018-01-01
This paper describes a recent development of an integrated fully coupled aeroservoelastic flight dynamic model of the NASA Generic Transport Model (GTM). The integrated model couples nonlinear flight dynamics to a nonlinear aeroelastic model of the GTM. The nonlinearity includes the coupling of the rigid-body aircraft states in the partial derivatives of the aeroelastic angle of attack. Aeroservoelastic modeling of the control surfaces which are modeled by the Variable Camber Continuous Trailing Edge Flap is also conducted. The R.T. Jones' method is implemented to approximate unsteady aerodynamics. Simulations of the GTM are conducted with simulated continuous and discrete gust loads..
Electrical and thermal transport in the quasiatomic limit of coupled Luttinger liquids
Szasz, Aaron; Ilan, Roni; Moore, Joel E.
2017-02-01
We introduce a new model for quasi-one-dimensional materials, motivated by intriguing but not yet well-understood experiments that have shown two-dimensional polymer films to be promising materials for thermoelectric devices. We consider a two-dimensional material consisting of many one-dimensional systems, each treated as a Luttinger liquid, with weak (incoherent) coupling between them. This approximation of strong interactions within each one-dimensional chain and weak coupling between them is the "quasiatomic limit." We find integral expressions for the (interchain) transport coefficients, including the electrical and thermal conductivities and the thermopower, and we extract their power law dependencies on temperature. Luttinger liquid physics is manifested in a violation of the Wiedemann-Franz law; the Lorenz number is larger than the Fermi liquid value by a factor between γ2 and γ4, where γ ≥1 is a measure of the electron-electron interaction strength in the system.
Modelling of radon transport in porous media
van der Graaf, E.R.; de Meijer, R.J.; Katase, A; Shimo, M
1998-01-01
This paper aims to describe the state of the art of modelling radon transport in soil on basis of multiphase radon transport equations. Emphasis is given to methods to obtain a consistent set of input parameters needed For such models. Model-measurement comparisons with the KVI radon transport
Eluszkiewicz, Janusz; Nehrkorn, Thomas; Wofsy, Steven C.; Matross, Daniel; Gerbig, Christoph; Lin, John C.; Freitas, Saulo; Longo, Marcos; Andrews, Arlyn E.; Peters, Wouter
2007-01-01
This paper evaluates simulations of atmospheric CO2 measured in 2004 at continental surface and airborne receptors, intended to test the capability to use data with high temporal and spatial resolution for analyses of carbon sources and sinks at regional and continental scales. The simulations were performed using the Stochastic Time-Inverted Lagrangian Transport (STILT) model driven by the Weather Forecast and Research (WRF) model, and linked to surface fluxes from the satellite-driven Vegetation Photosynthesis and Respiration Model (VPRM). The simulations provide detailed representations of hourly CO2 tower data and reproduce the shapes of airborne vertical profiles with high fidelity. WRF meteorology gives superior model performance compared with standard meteorological products, and the impact of including WRF convective mass fluxes in the STILT trajectory calculations is significant in individual cases. Important biases in the simulation are associated with the nighttime CO2 build-up and subsequent morning transition to convective conditions, and with errors in the advected lateral boundary condition. Comparison of STILT simulations driven by the WRF model against those driven by the Brazilian variant of the Regional Atmospheric Modeling System (BRAMS) shows that model-to-model differences are smaller than between an individual transport model and observations, pointing to systematic errors in the simulated transport. Future developments in the WRF model s data assimilation capabilities, basic research into the fundamental aspects of trajectory calculations, and intercomparison studies involving other transport models, are possible venues for reducing these errors. Overall, the STILT/WRF/VPRM offers a powerful tool for continental and regional scale carbon flux estimates.
Transport Properties for Combustion Modeling
Energy Technology Data Exchange (ETDEWEB)
Brown, N.J.; Bastein, L.; Price, P.N.
2010-02-19
This review examines current approximations and approaches that underlie the evaluation of transport properties for combustion modeling applications. Discussed in the review are: the intermolecular potential and its descriptive molecular parameters; various approaches to evaluating collision integrals; supporting data required for the evaluation of transport properties; commonly used computer programs for predicting transport properties; the quality of experimental measurements and their importance for validating or rejecting approximations to property estimation; the interpretation of corresponding states; combination rules that yield pair molecular potential parameters for unlike species from like species parameters; and mixture approximations. The insensitivity of transport properties to intermolecular forces is noted, especially the non-uniqueness of the supporting potential parameters. Viscosity experiments of pure substances and binary mixtures measured post 1970 are used to evaluate a number of approximations; the intermediate temperature range 1 < T* < 10, where T* is kT/{var_epsilon}, is emphasized since this is where rich data sets are available. When suitable potential parameters are used, errors in transport property predictions for pure substances and binary mixtures are less than 5 %, when they are calculated using the approaches of Kee et al.; Mason, Kestin, and Uribe; Paul and Warnatz; or Ern and Giovangigli. Recommendations stemming from the review include (1) revisiting the supporting data required by the various computational approaches, and updating the data sets with accurate potential parameters, dipole moments, and polarizabilities; (2) characterizing the range of parameter space over which the fit to experimental data is good, rather than the current practice of reporting only the parameter set that best fits the data; (3) looking for improved combining rules, since existing rules were found to under-predict the viscosity in most cases; (4
Reactive Transport and Coupled THM Processes in Engineering Barrier Systems (EBS)
International Nuclear Information System (INIS)
Steefel, Carl; Rutqvist, Jonny; Tsang, Chin-Fu; Liu, Hui-Hai; Sonnenthal, Eric; Houseworth, Jim; Birkholzer, Jens
2010-01-01
Geological repositories for disposal of high-level nuclear wastes generally rely on a multi-barrier system to isolate radioactive wastes from the biosphere. The multi-barrier system typically consists of a natural barrier system, including repository host rock and its surrounding subsurface environment, and an engineering barrier system (EBS). EBS represents the man-made, engineered materials placed within a repository, including the waste form, waste canisters, buffer materials, backfill and seals (OECD, 2003). EBS plays a significant role in the containment and long-term retardation of radionuclide release. EBS is involved in complex thermal, hydrogeological, mechanical, chemical and biological processes, such as heat release due to radionuclide decay, multiphase flow (including gas release due to canister corrosion), swelling of buffer materials, radionuclide diffusive transport, waste dissolution and chemical reactions. All these processes are related to each other. An in-depth understanding of these coupled processes is critical for the performance assessment (PA) for EBS and the entire repository. Within the EBS group of Used Fuel Disposition (UFD) Campaign, LBNL is currently focused on (1) thermal-hydraulic-mechanical-chemical (THMC) processes in buffer materials (bentonite) and (2) diffusive transport in EBS associated with clay host rock, with a long-term goal to develop a full understanding of (and needed modeling capabilities to simulate) impacts of coupled processes on radionuclide transport in different components of EBS, as well as the interaction between near-field host rock (e.g., clay) and EBS and how they effect radionuclide release. This final report documents the progress that LBNL has made in its focus areas. Specifically, Section 2 summarizes progress on literature review for THMC processes and reactive-diffusive radionuclide transport in bentonite. The literature review provides a picture of the state-of-the-art of the relevant research areas
Reactive Transport and Coupled THM Processes in Engineering Barrier Systems (EBS)
Energy Technology Data Exchange (ETDEWEB)
Steefel, Carl; Rutqvist, Jonny; Tsang, Chin-Fu; Liu, Hui-Hai; Sonnenthal, Eric; Houseworth, Jim; Birkholzer, Jens
2010-08-31
Geological repositories for disposal of high-level nuclear wastes generally rely on a multi-barrier system to isolate radioactive wastes from the biosphere. The multi-barrier system typically consists of a natural barrier system, including repository host rock and its surrounding subsurface environment, and an engineering barrier system (EBS). EBS represents the man-made, engineered materials placed within a repository, including the waste form, waste canisters, buffer materials, backfill and seals (OECD, 2003). EBS plays a significant role in the containment and long-term retardation of radionuclide release. EBS is involved in complex thermal, hydrogeological, mechanical, chemical and biological processes, such as heat release due to radionuclide decay, multiphase flow (including gas release due to canister corrosion), swelling of buffer materials, radionuclide diffusive transport, waste dissolution and chemical reactions. All these processes are related to each other. An in-depth understanding of these coupled processes is critical for the performance assessment (PA) for EBS and the entire repository. Within the EBS group of Used Fuel Disposition (UFD) Campaign, LBNL is currently focused on (1) thermal-hydraulic-mechanical-chemical (THMC) processes in buffer materials (bentonite) and (2) diffusive transport in EBS associated with clay host rock, with a long-term goal to develop a full understanding of (and needed modeling capabilities to simulate) impacts of coupled processes on radionuclide transport in different components of EBS, as well as the interaction between near-field host rock (e.g., clay) and EBS and how they effect radionuclide release. This final report documents the progress that LBNL has made in its focus areas. Specifically, Section 2 summarizes progress on literature review for THMC processes and reactive-diffusive radionuclide transport in bentonite. The literature review provides a picture of the state-of-the-art of the relevant research areas
Coupled atmosphere-wildland fire modelling
Directory of Open Access Journals (Sweden)
Jacques Henri Balbi
2009-10-01
Full Text Available Simulating the interaction between fire and atmosphere is critical to the estimation of the rate of spread of the fire. Wildfire’s convection (i.e., entire plume can modify the local meteorology throughout the atmospheric boundary layer and consequently affect the fire propagation speed and behaviour. In this study, we use for the first time the Méso-NH meso-scale numerical model coupled to the point functional ForeFire simplified physical front-tracking wildfire model to investigate the differences introduced by the atmospheric feedback in propagation speed and behaviour. Both numerical models have been developed as research tools for operational models and are currently used to forecast localized extreme events. These models have been selected because they can be run coupled and support decisions in wildfire management in France and Europe. The main originalities of this combination reside in the fact that Méso-NH is run in a Large Eddy Simulation (LES configuration and that the rate of spread model used in ForeFire provides a physical formulation to take into account the effect of wind and slope. Simulations of typical experimental configurations show that the numerical atmospheric model is able to reproduce plausible convective effects of the heat produced by the fire. Numerical results are comparable to estimated values for fire-induced winds and present behaviour similar to other existing numerical approaches.
VHTR core modeling: coupling between neutronic and thermal-hydraulics
International Nuclear Information System (INIS)
Limaiem, I.; Damian, F.; Raepsaet, X.; Studer, E.
2005-01-01
Following the present interest in the next generation nuclear power plan (NGNP), Cea is deploying special effort to develop new models and qualify its research tools for this next generation reactors core. In this framework, the Very High Temperature Reactor concept (VHTR) has an increasing place in the actual research program. In such type of core, a strong interaction exists between neutronic and thermal-hydraulics. Consequently, the global core modelling requires accounting for the temperature feedback in the neutronic models. The purpose of this paper is to present the new neutronic and thermal-hydraulics coupling model dedicated to the High Temperature Reactors (HTR). The coupling model integrates a new version of the neutronic scheme calculation developed in collaboration between Cea and Framatome-ANP. The neutronic calculations are performed using a specific calculation processes based on the APOLLO2 transport code and CRONOS2 diffusion code which are part of the French reactor physics code system SAPHYR. The thermal-hydraulics model is characterised by an equivalent porous media and 1-D fluid/3-D thermal model implemented in the CAST3M/ARCTURUS code. The porous media approach involves the definition of both homogenous and heterogeneous models to ensure a correct temperature feedback. This study highlights the sensitivity of the coupling system's parameters (radial/axial meshing and data exchange strategy between neutronic and thermal-hydraulics code). The parameters sensitivity study leads to the definition of an optimal coupling system specification for the VHTR. Besides, this work presents the first physical analysis of the VHTR core in steady-state condition. The analysis gives information about the 3-D power peaking and the temperature coefficient. Indeed, it covers different core configurations with different helium distribution in the core bypass. (authors)
Interchain coupling and 3D modeling of trans-polyacetylene
International Nuclear Information System (INIS)
Bronold, F.; Saxena, A.; Bishop, A.R.
1992-01-01
In spite of the success of the SSH model for trans-polyacetylene in interpreting many experimental results (e.g. optical and magnetic properties) there remain some aspects of the real material which are outside the scope of the simple 1D model. Especially ordering phenomena of doped and undoped trans-polyacetylene as well as transport properties (e.g. electronic and thermal conductivity) are beyond a 1D description. There are many attempts to construct a transport theory for this novel class of materials using solitons or polaxons as the basic ingredients. But so far it is not yet clear whether these typical 1D excitations still exist in crystalline transpolyacetylene. Therefore, to clarify the role which intrinsic self-localized nonlinear excitations characteristic of 1D models play in the bulk (3D) material, we study the stability of a polaronic excitation against interchain coupling. As a preliminary step we consider first two coupled t-(CH) x -chains where the π-electrons are allowed to hop from one chain to the other. Then we introduce a 3D generalization of the SSH model and study a polaron in a 3D crystalline environment
MOUNTAIN-SCALE COUPLED PROCESSES (TH/THC/THM) MODELS
International Nuclear Information System (INIS)
Y.S. Wu
2005-01-01
This report documents the development and validation of the mountain-scale thermal-hydrologic (TH), thermal-hydrologic-chemical (THC), and thermal-hydrologic-mechanical (THM) models. These models provide technical support for screening of features, events, and processes (FEPs) related to the effects of coupled TH/THC/THM processes on mountain-scale unsaturated zone (UZ) and saturated zone (SZ) flow at Yucca Mountain, Nevada (BSC 2005 [DIRS 174842], Section 2.1.1.1). The purpose and validation criteria for these models are specified in ''Technical Work Plan for: Near-Field Environment and Transport: Coupled Processes (Mountain-Scale TH/THC/THM, Drift-Scale THC Seepage, and Drift-Scale Abstraction) Model Report Integration'' (BSC 2005 [DIRS 174842]). Model results are used to support exclusion of certain FEPs from the total system performance assessment for the license application (TSPA-LA) model on the basis of low consequence, consistent with the requirements of 10 CFR 63.342 [DIRS 173273]. Outputs from this report are not direct feeds to the TSPA-LA. All the FEPs related to the effects of coupled TH/THC/THM processes on mountain-scale UZ and SZ flow are discussed in Sections 6 and 7 of this report. The mountain-scale coupled TH/THC/THM processes models numerically simulate the impact of nuclear waste heat release on the natural hydrogeological system, including a representation of heat-driven processes occurring in the far field. The mountain-scale TH simulations provide predictions for thermally affected liquid saturation, gas- and liquid-phase fluxes, and water and rock temperature (together called the flow fields). The main focus of the TH model is to predict the changes in water flux driven by evaporation/condensation processes, and drainage between drifts. The TH model captures mountain-scale three-dimensional flow effects, including lateral diversion and mountain-scale flow patterns. The mountain-scale THC model evaluates TH effects on water and gas
MOUNTAIN-SCALE COUPLED PROCESSES (TH/THC/THM)MODELS
Energy Technology Data Exchange (ETDEWEB)
Y.S. Wu
2005-08-24
This report documents the development and validation of the mountain-scale thermal-hydrologic (TH), thermal-hydrologic-chemical (THC), and thermal-hydrologic-mechanical (THM) models. These models provide technical support for screening of features, events, and processes (FEPs) related to the effects of coupled TH/THC/THM processes on mountain-scale unsaturated zone (UZ) and saturated zone (SZ) flow at Yucca Mountain, Nevada (BSC 2005 [DIRS 174842], Section 2.1.1.1). The purpose and validation criteria for these models are specified in ''Technical Work Plan for: Near-Field Environment and Transport: Coupled Processes (Mountain-Scale TH/THC/THM, Drift-Scale THC Seepage, and Drift-Scale Abstraction) Model Report Integration'' (BSC 2005 [DIRS 174842]). Model results are used to support exclusion of certain FEPs from the total system performance assessment for the license application (TSPA-LA) model on the basis of low consequence, consistent with the requirements of 10 CFR 63.342 [DIRS 173273]. Outputs from this report are not direct feeds to the TSPA-LA. All the FEPs related to the effects of coupled TH/THC/THM processes on mountain-scale UZ and SZ flow are discussed in Sections 6 and 7 of this report. The mountain-scale coupled TH/THC/THM processes models numerically simulate the impact of nuclear waste heat release on the natural hydrogeological system, including a representation of heat-driven processes occurring in the far field. The mountain-scale TH simulations provide predictions for thermally affected liquid saturation, gas- and liquid-phase fluxes, and water and rock temperature (together called the flow fields). The main focus of the TH model is to predict the changes in water flux driven by evaporation/condensation processes, and drainage between drifts. The TH model captures mountain-scale three-dimensional flow effects, including lateral diversion and mountain-scale flow patterns. The mountain-scale THC model evaluates TH effects on
Shultz, Christopher D.; Bailey, Ryan T.; Gates, Timothy K.; Heesemann, Brent E.; Morway, Eric D.
2018-01-01
Elevated levels of selenium (Se) in aqueous environments can harm aquatic life and endanger livestock and human health. Although Se occurs naturally in the rocks and soils of many alluvial aquifers, mining and agricultural activities can increase its rate of mobilization and transport to surface waters. Attention is given here to regions where nonpoint source return flows from irrigated lands carry pollutant loads to aquifers and streams, contributing to concentrations that violate regulatory and performance standards. Of particular concern is the heightened level and mobilization of Se influenced by nitrate (NO3), a harmful pollutant in its own right. We present a numerical model that simulates the reactive transport of Se and nitrogen (N) species in a coupled groundwater-surface water system. Building upon a conceptual model that incorporates the major processes affecting Se and NO3 transport in an irrigated watershed, the model links the finite-difference models MODFLOW, UZF-RT3D, and OTIS, to simulate flow and reactive transport of multiple chemical species in both the aquifer and a stream network, with mass exchange between the two. The capability of the new model is showcased by calibration, testing, and application to a 500 km2 region in Colorado’s Lower Arkansas River Valley using a rich data set gathered over a 10-yr period. Simulation of spatial and temporal distributions of Se concentration reveals conditions that exceed standards in groundwater for approximately 20% of the area. For the Arkansas River, standards are exceeded by 290%–450%. Simulation indicates that river concentrations of NO3 alone are near the current interim standard for the total of all dissolved N species. These results indicate the need for future use of the developed model to investigate the prospects for land and water best management practices to decrease pollutant levels.
Shultz, Christopher D.; Bailey, Ryan T.; Gates, Timothy K.; Heesemann, Brent E.; Morway, Eric D.
2018-05-01
Elevated levels of selenium (Se) in aqueous environments can harm aquatic life and endanger livestock and human health. Although Se occurs naturally in the rocks and soils of many alluvial aquifers, mining and agricultural activities can increase its rate of mobilization and transport to surface waters. Attention is given here to regions where nonpoint source return flows from irrigated lands carry pollutant loads to aquifers and streams, contributing to concentrations that violate regulatory and performance standards. Of particular concern is the heightened level and mobilization of Se influenced by nitrate (NO3), a harmful pollutant in its own right. We present a numerical model that simulates the reactive transport of Se and nitrogen (N) species in a coupled groundwater-surface water system. Building upon a conceptual model that incorporates the major processes affecting Se and NO3 transport in an irrigated watershed, the model links the finite-difference models MODFLOW, UZF-RT3D, and OTIS, to simulate flow and reactive transport of multiple chemical species in both the aquifer and a stream network, with mass exchange between the two. The capability of the new model is showcased by calibration, testing, and application to a 500 km2 region in Colorado's Lower Arkansas River Valley using a rich data set gathered over a 10-yr period. Simulation of spatial and temporal distributions of Se concentration reveals conditions that exceed standards in groundwater for approximately 20% of the area. For the Arkansas River, standards are exceeded by 290%-450%. Simulation indicates that river concentrations of NO3 alone are near the current interim standard for the total of all dissolved N species. These results indicate the need for future use of the developed model to investigate the prospects for land and water best management practices to decrease pollutant levels.
A Fully Coupled Computational Model of the Silylation Process
Energy Technology Data Exchange (ETDEWEB)
G. H. Evans; R. S. Larson; V. C. Prantil; W. S. Winters
1999-02-01
This report documents the development of a new finite element model of the positive tone silylation process. Model development makes use of pre-existing Sandia technology used to describe coupled thermal-mechanical behavior in deforming metals. Material properties and constitutive models were obtained from the literature. The model is two-dimensional and transient and focuses on the part of the lithography process in which crosslinked and uncrosslinked resist is exposed to a gaseous silylation agent. The model accounts for the combined effects of mass transport (diffusion of silylation agent and reaction product), chemical reaction resulting in the uptake of silicon and material swelling, the generation of stresses, and the resulting material motion. The influence of stress on diffusion and reaction rates is also included.
A coupled chemotaxis-fluid model: Global existence
Liu, Jian-Guo
2011-09-01
We consider a model arising from biology, consisting of chemotaxis equations coupled to viscous incompressible fluid equations through transport and external forcing. Global existence of solutions to the Cauchy problem is investigated under certain conditions. Precisely, for the chemotaxis-Navier- Stokes system in two space dimensions, we obtain global existence for large data. In three space dimensions, we prove global existence of weak solutions for the chemotaxis-Stokes system with nonlinear diffusion for the cell density.© 2011 Elsevier Masson SAS. All rights reserved.
Temporal moment analysis of solute transport in a coupled fracture ...
Indian Academy of Sciences (India)
Study on fluid flow and transport of solute through fractures has been an area of great interest among hydro-geologists during past few ... affect the solute transport through fracture are advection, dispersion, matrix diffusion, sorption and degradation. Among the ...... α0 = Local fracture dispersivity, [L]; ρs = Bulk density of the ...
Up-gradient transport in a probabilistic transport model
DEFF Research Database (Denmark)
Gavnholt, J.; Juul Rasmussen, J.; Garcia, O.E.
2005-01-01
The transport of particles or heat against the driving gradient is studied by employing a probabilistic transport model with a characteristic particle step length that depends on the local concentration or heat gradient. When this gradient is larger than a prescribed critical value, the standard....... These results supplement recent works by van Milligen [Phys. Plasmas 11, 3787 (2004)], which applied Levy distributed step sizes in the case of supercritical gradients to obtain the up-gradient transport. (c) 2005 American Institute of Physics....
Modeling of Coupled Nano-Cavity Lasers
DEFF Research Database (Denmark)
Skovgård, Troels Suhr
Modeling of nanocavity light emitting semiconductor devices is done using the semiconductor laser rate equations with spontaneous and stimulated emission terms modified for Purcell enhanced recombination. The modified terms include details about the optical and electronic density-of-states and it......Modeling of nanocavity light emitting semiconductor devices is done using the semiconductor laser rate equations with spontaneous and stimulated emission terms modified for Purcell enhanced recombination. The modified terms include details about the optical and electronic density......-of-states relative to the optical density-of-states. The low effective Purcell eect for quantum well devices limits the highest possible modulation bandwidth to a few tens of gigahertz, which is comparable to the performance of conventional diode lasers. Compared to quantum well devices, quantum dot devices have...... is useful for design of coupled systems. A tight-binding description for coupled nanocavity lasers is developed and employed to investigate the phase-locking behavior for the system of two coupled cavities. Phase-locking is found to be critically dependent on exact parameter values and to be dicult...
Effect of spin rotation coupling on spin transport
International Nuclear Information System (INIS)
Chowdhury, Debashree; Basu, B.
2013-01-01
We have studied the spin rotation coupling (SRC) as an ingredient to explain different spin-related issues. This special kind of coupling can play the role of a Dresselhaus like coupling in certain conditions. Consequently, one can control the spin splitting, induced by the Dresselhaus like term, which is unusual in a semiconductor heterostructure. Within this framework, we also study the renormalization of the spin-dependent electric field and spin current due to the k → ⋅p → perturbation, by taking into account the interband mixing in the rotating system. In this paper we predict the enhancement of the spin-dependent electric field resulting from the renormalized spin rotation coupling. The renormalization factor of the spin electric field is different from that of the SRC or Zeeman coupling. The effect of renormalized SRC on spin current and Berry curvature is also studied. Interestingly, in the presence of this SRC-induced SOC it is possible to describe spin splitting as well as spin galvanic effect in semiconductors. -- Highlights: •Studied effect of spin rotation coupling on the spin electric field, spin current and Berry curvature. •In the k → ⋅p → framework we study the renormalization of spin electric field and spin current. •For an inertial system we have discussed the spin splitting. •Expression for the Berry phase in the inertial system is discussed. •The inertial spin galvanic effect is studied
Mathematical Model of Ion Transport in Electrodialysis Process
Directory of Open Access Journals (Sweden)
F.S. Rohman
2010-10-01
Full Text Available Mathematical models of ion transport in electrodialysis process is reviewed and their basics concept is discussed. Three scales of ion transport reviewed are: 1 ion transport in the membrane, where two approaches are used, the irreversible thermodynamics and modeling of the membrane material; 2 ion transport in a three-layer system composed of a membrane with two adjoining diffusion layers; and 3 coupling with hydraulic flow system in an electrodialysis 2D and 3D cell, where the differential equation of convectivediffusion is used. Most of the work carried out in the past implemented NP equations since relatively easily coupled with other equations describing hydrodynamic conditions and ion transport in the surrounding solutions, chemical reactions in the solutions and the membrane, boundary and other conditions. However, it is limited to point ionic transport in homogenous and uniformly - grainy phases of structure. © 2008 BCREC UNDIP. All rights reserved.[Received: 21 January 2008, Accepted: 10 March 2008][How to Cite: F.S. Rohman, N. Aziz (2008. Mathematical Model of Ion Transport in Electrodialysis Process. Bulletin of Chemical Reaction Engineering and Catalysis, 3(1-3: 3-8. doi:10.9767/bcrec.3.1-3.7122.3-8][How to Link/DOI: http://dx.doi.org/10.9767/bcrec.3.1-3.7122.3-8 || or local: http://ejournal.undip.ac.id/index.php/bcrec/article/view/7122 ]
Business Models For Transport eBusiness
Dragan Cisic; Ivan Franciskovic; Ana Peric
2003-01-01
In this paper authors are presenting expectations from electronic commerce and its connotations on transport logistics. Based on trends, the relations between the companies in the international transport have to be strengthened using Internet business models. In the paper authors are investigating e-business information models for usage in transport
PARALLEL MEASUREMENT AND MODELING OF TRANSPORT IN THE DARHT II BEAMLINE ON ETA II
International Nuclear Information System (INIS)
Chambers, F W; Raymond, B A; Falabella, S; Lee, B S; Richardson, R A; Weir, J T; Davis, H A; Schultze, M E
2005-01-01
To successfully tune the DARHT II transport beamline requires the close coupling of a model of the beam transport and the measurement of the beam observables as the beam conditions and magnet settings are varied. For the ETA II experiment using the DARHT II beamline components this was achieved using the SUICIDE (Simple User Interface Connecting to an Integrated Data Environment) data analysis environment and the FITS (Fully Integrated Transport Simulation) model. The SUICIDE environment has direct access to the experimental beam transport data at acquisition and the FITS predictions of the transport for immediate comparison. The FITS model is coupled into the control system where it can read magnet current settings for real time modeling. We find this integrated coupling is essential for model verification and the successful development of a tuning aid for the efficient convergence on a useable tune. We show the real time comparisons of simulation and experiment and explore the successes and limitations of this close coupled approach
Use of Models in Urban Transportation Planning
1973-04-01
The report describes the most commonly used models in urban transportation planning. A background on urban transportation planning is given including changes in planning objectives and the effects of Federal legislation. General concepts and problems...
Fluctuations in a coupled population model
International Nuclear Information System (INIS)
Jakeman, E; Hopcraft, K I; Matthews, J O
2005-01-01
We investigate a discrete Markov process in which the immigration of individuals into one population is controlled by the fluctuations in another. We examine the effect of coupling back the second population to the first through a similar mechanism and derive exact solutions for the generating functions of the population statistics. We show that a stationary state exists over a certain parameter range and obtain expressions for moments and correlation functions in this regime. When more than two populations are coupled, cyclically transient oscillations and periodic behaviour of correlation functions are predicted. We demonstrate that if the initial distribution of either population is stable, or more generally has a power-law tail that falls off like N -(1+α) (0 < α < 1), then for certain parameter values there exists a stationary state that is also power law but not stable. This stationary state cannot be accessed from a single multiple immigrant population model, but arises solely from the nonlinear interaction of the coupled system
Guskov, Albert; Jensen, Sonja; Faustino, Ignacio; Marrink, Siewert J.; Slotboom, Dirk Jan
2016-01-01
Glutamate transporters catalyse the thermodynamically unfavourable transport of anionic amino acids across the cell membrane by coupling it to the downhill transport of cations. This coupling mechanism is still poorly understood, in part because the available crystal structures of these transporters
CO2-ECBM related coupled physical and mechanical transport processes
Gensterblum, Yves; Satorius, Michael; Busch, Andreas; Krooß, Bernhard
2013-04-01
The interrelation of cleat transport processes and mechanical properties was investigated by permeability tests at different stress levels (60% to 130% of in-situ stress) with sorbing (CH4, CO2) and inert gases (N2, Ar, He) on a sub bituminous A coal from the Surat Basin, Queensland Australia. From the flow tests under controlled triaxial stress conditions the Klinkenberg-corrected "true" permeability coefficients and the Klinkenberg slip factors were derived. The "true"-, absolute or Klinkenberg corrected permeability shows a gas type dependence. Following the approach of Seidle et al. (1992) the cleat volume compressibility (cf) was calculated from observed changes in apparent permeability upon variation of external stress (at equal mean gas pressures). The observed effects also show a clear dependence on gas type. Due to pore or cleat compressibility the cleat aperture decreases with increasing effective stress. Vice versa we observe with increasing mean pressure at lower confining pressure an increase in permeability which we attribute to a cleat aperture widening. The cleat volume compressibility (cf) also shows a dependence on the mean pore pressure. Non-sorbing gases like helium and argon show higher apparent permeabilities than sorbing gases like methane. Permeability coefficients measured with successively increasing mean gas pressures were consistently lower than those determined at decreasing mean gas pressures. This permeability hysteresis is in accordance with results reported by Harpalani and McPherson (1985). The kinetics of matrix transport processes were studied by sorption tests on different particle sizes at various moisture contents and temperatures (cf. Busch et al., 2006). Methane uptake rates were determined from the pressure decline curves recorded for each particle-size fraction, and "diffusion coefficients" were calculated using several unipore and bidisperse diffusion models. While the CH4 sorption capacity of moisture-equilibrated coals
Modelling of Transport Projects Uncertainties
DEFF Research Database (Denmark)
Salling, Kim Bang; Leleur, Steen
2009-01-01
This paper proposes a new way of handling the uncertainties present in transport decision making based on infrastructure appraisals. The paper suggests to combine the principle of Optimism Bias, which depicts the historical tendency of overestimating transport related benefits and underestimating......-based graphs which function as risk-related decision support for the appraised transport infrastructure project....
Controllable single-photon transport between remote coupled-cavity arrays
Qin, Wei; Nori, Franco
2015-01-01
We develop a new approach for controllable single-photon transport between two remote one-dimensional coupled-cavity arrays, used as quantum registers, mediated by an additional one-dimensional coupled-cavity array, acting as a quantum channel. A single two-level atom located inside one cavity of the intermediate channel is used to control the long-range coherent quantum coupling between two remote registers, thereby functioning as a quantum switch. With a time-independent perturbative treatm...
Electrical Spin Generation and Transport in Spin-Orbit Coupled Systems
Niu, Qian
2005-03-01
We consider spin generation and transport in bands with built-in spin-orbit coupling. A number of fundamental issues will be discussed: (1) the existence of spin-dipole and torque-dipole of wave packets which model the carriers; (2) source terms in the continuity equation (spin generation and relaxation); (3) the composition of the spin current (Berry phase and more); (4) spin Hall conductivity and its reciprocal; (5) the spin current responsible for spin accumulation. *References: *1 D. Culcer, J. Sinova, N. A. Sinitsyn, T. Jungwirth, A. H.MacDonald, Q. Niu, `Semiclassical theory of spin transport in spin-orbit coupled systems', Phys. Rev. Lett. 93, 046602 (2004). *2 P. Zhang and Q. Niu, `Charge-Hall effect driven by spin force: reciprocal of the spin-Hall effect' Cond-mat/0406436. *3 D. Culcer, Y. G. Yao, A. H. MacDonald, and Q. Niu, `Electric generation of spin in crystals with reduced symmetry', Cond-mat/0408020.
Temporal moment analysis of solute transport in a coupled fracture ...
Indian Academy of Sciences (India)
precipitation of quartz in a single fracture. Later, Sekhar et al (2006) and Suresh Kumar (2008) have investigated the effect of linear and non-linear sorption on dispersivity and macro-dispersion coefficient in a coupled fracture-matrix system.
Multiphysical modelling of fluid transport through osteo-articular media.
Lemaire, Thibault; Naili, Salah; Sansalone, Vittorio
2010-03-01
In this study, a multiphysical description of fluid transport through osteo-articular porous media is presented. Adapted from the model of Moyne and Murad, which is intended to describe clayey materials behaviour, this multiscale modelling allows for the derivation of the macroscopic response of the tissue from microscopical information. First the model is described. At the pore scale, electrohydrodynamics equations governing the electrolyte movement are coupled with local electrostatics (Gauss-Poisson equation), and ionic transport equations. Using a change of variables and an asymptotic expansion method, the macroscopic description is carried out. Results of this model are used to show the importance of couplings effects on the mechanotransduction of compact bone remodelling.
Crystal Structure of a Phosphorylation-coupled Saccharide Transporter
Energy Technology Data Exchange (ETDEWEB)
Y Cao; X Jin; E Levin; H Huang; Y Zong; W Hendrickson; J Javitch; K Rajashankar; M Zhou; et al.
2011-12-31
Saccharides have a central role in the nutrition of all living organisms. Whereas several saccharide uptake systems are shared between the different phylogenetic kingdoms, the phosphoenolpyruvate-dependent phosphotransferase system exists almost exclusively in bacteria. This multi-component system includes an integral membrane protein EIIC that transports saccharides and assists in their phosphorylation. Here we present the crystal structure of an EIIC from Bacillus cereus that transports diacetylchitobiose. The EIIC is a homodimer, with an expansive interface formed between the amino-terminal halves of the two protomers. The carboxy-terminal half of each protomer has a large binding pocket that contains a diacetylchitobiose, which is occluded from both sides of the membrane with its site of phosphorylation near the conserved His250 and Glu334 residues. The structure shows the architecture of this important class of transporters, identifies the determinants of substrate binding and phosphorylation, and provides a framework for understanding the mechanism of sugar translocation.
Coupled thermo-hydro-chemical models of swelling bentonites
Samper, Javier; Mon, Alba; Zheng, Liange; Montenegro, Luis; Naves, Acacia; Pisani, Bruno
2014-05-01
The disposal of radioactive waste in deep geological repositories is based on the multibarrier concept of retention of the waste by a combination of engineered and geological barriers. The engineered barrier system (EBS) includes the solid conditioned waste-form, the waste container, the buffer made of materials such as clay, grout or crushed rock that separate the waste package from the host rock and the tunnel linings and supports. The geological barrier supports the engineered system and provides stability over the long term during which time radioactive decay reduces the levels of radioactivity. The strong interplays among thermal (T), hydrodynamic (H), mechanical (M) and chemical (C) processes during the hydration, thermal and solute transport stages of the engineered barrier system (EBS) of a radioactive waste repository call for coupled THMC models for the metallic overpack, the unsaturated compacted bentonite and the concrete liner. Conceptual and numerical coupled THMC models of the EBS have been developed, which have been implemented in INVERSE-FADES-CORE. Chemical reactions are coupled to the hydrodynamic processes through chemical osmosis (C-H coupling) while bentonite swelling affects solute transport via changes in bentonite porosity changes (M-H coupling). Here we present THMC models of heating and hydration laboratory experiments performed by CIEMAT (Madrid, Spain) on compacted FEBEX bentonite and numerical models for the long-term evolution of the EBS for 1 Ma. The changes in porosity caused by swelling are more important than those produced by the chemical reactions during the early evolution of the EBS (t iron mineral phases (corrosion products) released by the corrosion of the carbon steel canister; and 2) The hyper alkaline plume produced by the concrete liner. Numerical results show that the pH in the bentonite pore water in the presence of a concrete liner can vary from neutral to up to 13 over a time scale of 1 Ma although dissolution of
SATURATED ZONE FLOW AND TRANSPORT MODEL ABSTRACTION
International Nuclear Information System (INIS)
B.W. ARNOLD
2004-01-01
The purpose of the saturated zone (SZ) flow and transport model abstraction task is to provide radionuclide-transport simulation results for use in the total system performance assessment (TSPA) for license application (LA) calculations. This task includes assessment of uncertainty in parameters that pertain to both groundwater flow and radionuclide transport in the models used for this purpose. This model report documents the following: (1) The SZ transport abstraction model, which consists of a set of radionuclide breakthrough curves at the accessible environment for use in the TSPA-LA simulations of radionuclide releases into the biosphere. These radionuclide breakthrough curves contain information on radionuclide-transport times through the SZ. (2) The SZ one-dimensional (I-D) transport model, which is incorporated in the TSPA-LA model to simulate the transport, decay, and ingrowth of radionuclide decay chains in the SZ. (3) The analysis of uncertainty in groundwater-flow and radionuclide-transport input parameters for the SZ transport abstraction model and the SZ 1-D transport model. (4) The analysis of the background concentration of alpha-emitting species in the groundwater of the SZ
Model for radionuclide transport in running waters
Energy Technology Data Exchange (ETDEWEB)
Jonsson, Karin; Elert, Mark [Kemakta Konsult AB, Stockholm (Sweden)
2005-11-15
, however, the approximation of equilibrium chemistry is assumed to be sufficient for order of magnitude predictions when a constant inflow of radionuclides is considered. A first sensitivity analysis of the model is performed in which different model parameters have been varied. At the time for the model development, almost no detailed site-specific information about e.g. channel geometry or sediment characteristics were available. Simulations were therefore performed for a hypothetical case, where the ranges of possible parameter values was based on literature information, generalizations from other stream systems and some site-specific information such as large-scale information of the morphology at the present sites. For order of magnitude predictions of the concentration or amount of radionuclides in the different parts of the stream ecosystem, a yearly mean value of the water flow was assumed to be sufficient. Therefore, the further sensitivity analyses were performed for constant flow conditions. The sensitivity analyses indicated that the main retention along the stream is due to uptake within the sediment. Initially, the uptake will cause a retardation of the solute transport. The sediment capacity is however limited and after saturation, the outflow of radionuclides in the longitudinal direction will be completely determined by the inflow to the system. The time for reaching this equilibrium and the equilibrium concentration in the sediment varies however with different conditions and radionuclides, e.g. due to sorption characteristics, sedimentation velocity and advective velocity within the sediment. The degree of variation caused by different factors is, however, different. In the simulations performed in this study, the time for reaching equilibrium ranges from less than a year to a couple of hundred years. For predictions of the dose to humans, the accumulated amount in the sediment should also be considered and not only the concentration in the stream water
Inter-dot coupling effects on transport through correlated parallel ...
Indian Academy of Sciences (India)
a substantial attention for theoretical [13–17] and experimental [18,19] mesoscopic transport phenomena. Being more complicated than series CQD, most of the pre- vious theoretical work on parallel CQD is either in the presence of magnetic flux. [13,14] or in equilibrium condition [17] or is devoted to the interference effects.
Directory of Open Access Journals (Sweden)
N. Natarajan
2012-07-01
Full Text Available A numerical model is developed for investigating the evolution of fracture permeability in a coupled fracture-matrix system in the presence of fracture-skin with simultaneous colloidal and bacterial transport, by taking into account the effects of thermal stress and silica precipitation/dissolution, which is computed using linear reaction kinetics. The non-linear coupled equations are numerically modeled using the fully implicit finite difference method and a constant continuous source is adopted while modeling thermal, contaminant, colloidal and bacterial transport. Due to co-colloid bacterial transport under non-isothermal conditions, in a coupled fracture-skin-matrix system, the fracture apertures vary spatially, with a corresponding pressure variation for a constant discharge. A series of numerical experiments were conducted for analyzing the spatial variation of fracture aperture in response to the combined effects of thermal stress, silica precipitation/dissolution, and simultaneous colloidal and bacterial transport in the presence of the fracture-skin. The simulation results suggest that temperature and contaminant concentration of the mobile fluid within the fracture increases with reduction in initial fracture aperture. The pattern of variation followed by the fracture aperture is nearly the same in the presence and absence of bacterial transport but the magnitude of the fracture aperture is low under the influence of bacterial transport. The variation in the fracture aperture resulting from precipitation-dissolution and thermoelastic stress is significant when the fracture aperture is very low and reduces with increment in fracture aperture. The variation in fracture aperture and pressure remains the same for both undersaturated and supersaturated fluid entering the fracture due to the influence of bacterial transport at the inlet of the fracture.
Axial SPN and radial MOC coupled whole core transport calculation
International Nuclear Information System (INIS)
Cho, Jin-Young; Kim, Kang-Seog; Lee, Chung-Chan; Zee, Sung-Quun; Joo, Han-Gyu
2007-01-01
The Simplified P N (SP N ) method is applied to the axial solution of the two-dimensional (2-D) method of characteristics (MOC) solution based whole core transport calculation. A sub-plane scheme and the nodal expansion method (NEM) are employed for the solution of the one-dimensional (1-D) SP N equations involving a radial transverse leakage. The SP N solver replaces the axial diffusion solver of the DeCART direct whole core transport code to provide more accurate, transport theory based axial solutions. In the sub-plane scheme, the radial equivalent homogenization parameters generated by the local MOC for a thick plane are assigned to the multiple finer planes in the subsequent global three-dimensional (3-D) coarse mesh finite difference (CMFD) calculation in which the NEM is employed for the axial solution. The sub-plane scheme induces a much less nodal error while having little impact on the axial leakage representation of the radial MOC calculation. The performance of the sub-plane scheme and SP N nodal transport solver is examined by solving a set of demonstrative problems and the C5G7MOX 3-D extension benchmark problems. It is shown in the demonstrative problems that the nodal error reaching upto 1,400 pcm in a rodded case is reduced to 10 pcm by introducing 10 sub-planes per MOC plane and the transport error is reduced from about 150 pcm to 10 pcm by using SP 3 . Also it is observed, in the C5G7MOX rodded configuration B problem, that the eigenvalues and pin power errors of 180 pcm and 2.2% of the 10 sub-planes diffusion case are reduced to 40 pcm and 1.4%, respectively, for SP 3 with only about a 15% increase in the computing time. It is shown that the SP 5 case gives very similar results to the SP 3 case. (author)
Logistics and Transport - a conceptual model
DEFF Research Database (Denmark)
Jespersen, Per Homann; Drewes, Lise
2004-01-01
This paper describes how the freight transport sector is influenced by logistical principles of production and distribution. It introduces new ways of understanding freight transport as an integrated part of the changing trends of mobility. By introducing a conceptual model for understanding...... the interaction between logistics and transport, it points at ways to over-come inherent methodological difficulties when studying this relation...
RADIONUCLIDE TRANSPORT MODELS UNDER AMBIENT CONDITIONS
Energy Technology Data Exchange (ETDEWEB)
S. Magnuson
2004-11-01
The purpose of this model report is to document the unsaturated zone (UZ) radionuclide transport model, which evaluates, by means of three-dimensional numerical models, the transport of radioactive solutes and colloids in the UZ, under ambient conditions, from the repository horizon to the water table at Yucca Mountain, Nevada.
Modelling of Transport Projects Uncertainties
DEFF Research Database (Denmark)
Salling, Kim Bang; Leleur, Steen
2012-01-01
This paper proposes a new way of handling the uncertainties present in transport decision making based on infrastructure appraisals. The paper suggests to combine the principle of Optimism Bias, which depicts the historical tendency of overestimating transport related benefits and underestimating......-based graphs which functions as risk-related decision support for the appraised transport infrastructure project. The presentation of RSF is demonstrated by using an appraisal case concerning a new airfield in the capital of Greenland, Nuuk....
Biological transportation networks: Modeling and simulation
Albi, Giacomo
2015-09-15
We present a model for biological network formation originally introduced by Cai and Hu [Adaptation and optimization of biological transport networks, Phys. Rev. Lett. 111 (2013) 138701]. The modeling of fluid transportation (e.g., leaf venation and angiogenesis) and ion transportation networks (e.g., neural networks) is explained in detail and basic analytical features like the gradient flow structure of the fluid transportation network model and the impact of the model parameters on the geometry and topology of network formation are analyzed. We also present a numerical finite-element based discretization scheme and discuss sample cases of network formation simulations.
International Nuclear Information System (INIS)
Wuebbles, D.J.
1981-09-01
Since the LLNL one-dimensional coupled transport and chemical kinetics model of the troposphere and stratosphere was originally developed in 1972 (Chang et al., 1974), there have been many changes to the model's representation of atmospheric physical and chemical processes. A brief description is given of the current LLNL one-dimensional coupled transport and chemical kinetics model of the troposphere and stratosphere
ITS, TIGER System of Coupled Electron Photon Transport by Monte-Carlo
International Nuclear Information System (INIS)
Halbleib, J.A.; Mehlhorn, T.A.; Young, M.F.
1996-01-01
1 - Description of program or function: ITS permits a state-of-the-art Monte Carlo solution of linear time-integrated coupled electron/ photon radiation transport problems with or without the presence of macroscopic electric and magnetic fields of arbitrary spatial dependence. 2 - Method of solution: Through a machine-portable utility that emulates the basic features of the CDC UPDATE processor, the user selects one of eight codes for running on a machine of one of four (at least) major vendors. With the ITS-3.0 release the PSR-0245/UPEML package is included to perform these functions. The ease with which this utility is applied combines with an input scheme based on order-independent descriptive keywords that makes maximum use of defaults and internal error checking to provide experimentalists and theorists alike with a method for the routine but rigorous solution of sophisticated radiation transport problems. Physical rigor is maximized by employing the best available cross sections and sampling distributions, and the most complete physical model for describing the production and transport of the electron/ photon cascade from 1.0 GeV down to 1.0 keV. Flexibility of construction permits the codes to be tailored to specific applications and the capabilities of the codes to be extended to more complex applications through update procedures. 3 - Restrictions on the complexity of the problem: - Restrictions and/or limitations for ITS depend upon the local operating system
ITS Version 6 : the integrated TIGER series of coupled electron/photon Monte Carlo transport codes.
Energy Technology Data Exchange (ETDEWEB)
Franke, Brian Claude; Kensek, Ronald Patrick; Laub, Thomas William
2008-04-01
ITS is a powerful and user-friendly software package permitting state-of-the-art Monte Carlo solution of lineartime-independent coupled electron/photon radiation transport problems, with or without the presence of macroscopic electric and magnetic fields of arbitrary spatial dependence. Our goal has been to simultaneously maximize operational simplicity and physical accuracy. Through a set of preprocessor directives, the user selects one of the many ITS codes. The ease with which the makefile system is applied combines with an input scheme based on order-independent descriptive keywords that makes maximum use of defaults and internal error checking to provide experimentalists and theorists alike with a method for the routine but rigorous solution of sophisticated radiation transport problems. Physical rigor is provided by employing accurate cross sections, sampling distributions, and physical models for describing the production and transport of the electron/photon cascade from 1.0 GeV down to 1.0 keV. The availability of source code permits the more sophisticated user to tailor the codes to specific applications and to extend the capabilities of the codes to more complex applications. Version 6, the latest version of ITS, contains (1) improvements to the ITS 5.0 codes, and (2) conversion to Fortran 90. The general user friendliness of the software has been enhanced through memory allocation to reduce the need for users to modify and recompile the code.
A Sediment Transport Model for Sewers
DEFF Research Database (Denmark)
Mark, Ole; Larsson, Johan; Larsen, Torben
1993-01-01
This paper describes a mathematical model for transport processes in sewers. The model consists of three sub models, a surface model for the description of the buildup and the washoff of sediment particles from the surface area, a morphological model and an advection-dispersion model. The model...
International Nuclear Information System (INIS)
Jarsjoe, Jerker; Destouni, Georgia; Persson, Klas; Prieto, Carmen
2007-12-01
diffuse and occurring through SGD, small transient streams and/or coastal wetlands. Regarding transport quantifications, hydrogeochemical characteristics and pollution source loads may generally differ between larger, monitored catchments and smaller unmonitored coastal catchments. Since national hydrological monitoring data systematically exclude smaller, coastal catchments, they may not be representative for conditions in Forsmark (or Laxemar-Simpevarp). This emphasises the importance of extending in time the recently started hydrological and hydrogeochemical data series in the Forsmark and Laxemar-Simpevarp coastal catchment areas, since they are in effect unmonitored from a hydrological viewpoint, due to the lack of extended discharge time series. In the performed initial demonstration analysis of solute transport pathways from deep groundwater to recipients at the surface, we considered the main scenarios: (I) transport in the Quaternary deposits-bedrock interface zone only, and (II) transport in the coupled groundwater-surface water system. Considering mean travel times from each model cell to the coast, and disregarding travel times in the deep bedrock domain itself (which may be added to the here presented values), results show that travel times in scenario (II) were less than 4 years in 90% of the considered model area. Travel times were longer in scenario (I) with values higher than 10 years in 40% of the catchment area. These results are based on the assumption that the pathways do not go through zones of near-stagnant groundwater. If they would do so (and the above assumption is violated), results show that travel times can be considerably longer, for instance exceeding 400 years in half of the model area in scenario (I). Considering possible solute attenuation (caused by e.g. biogeochemical reactions or decay) along the hydrological transport pathways to inland surface waters and to the coast, we estimate solute mass delivery factors, representing the
Modeling biogechemical reactive transport in a fracture zone
Energy Technology Data Exchange (ETDEWEB)
Molinero, Jorge; Samper, Javier; Yang, Chan Bing, and Zhang, Guoxiang; Guoxiang, Zhang
2005-01-14
A coupled model of groundwater flow, reactive solute transport and microbial processes for a fracture zone of the Aspo site at Sweden is presented. This is the model of the so-called Redox Zone Experiment aimed at evaluating the effects of tunnel construction on the geochemical conditions prevailing in a fracture granite. It is found that a model accounting for microbially-mediated geochemical processes is able to reproduce the unexpected measured increasing trends of dissolved sulfate and bicarbonate. The model is also useful for testing hypotheses regarding the role of microbial processes and evaluating the sensitivity of model results to changes in biochemical parameters.
Modeling biogeochemical reactive transport in a fracture zone
International Nuclear Information System (INIS)
Molinero, Jorge; Samper, Javier; Yang, Chan Bing; Zhang, Guoxiang; Guoxiang, Zhang
2005-01-01
A coupled model of groundwater flow, reactive solute transport and microbial processes for a fracture zone of the Aspo site at Sweden is presented. This is the model of the so-called Redox Zone Experiment aimed at evaluating the effects of tunnel construction on the geochemical conditions prevailing in a fracture granite. It is found that a model accounting for microbially-mediated geochemical processes is able to reproduce the unexpected measured increasing trends of dissolved sulfate and bicarbonate. The model is also useful for testing hypotheses regarding the role of microbial processes and evaluating the sensitivity of model results to changes in biochemical parameters
Chan, Cheong Xin; Zäuner, Simone; Wheeler, Glen; Grossman, Arthur R; Prochnik, Simon E; Blouin, Nicolas A; Zhuang, Yunyun; Benning, Christoph; Berg, Gry Mine; Yarish, Charles; Eriksen, Renée L; Klein, Anita S; Lin, Senjie; Levine, Ira; Brawley, Susan H; Bhattacharya, Debashish
2012-04-01
Membrane transporters play a central role in many cellular processes that rely on the movement of ions and organic molecules between the environment and the cell, and between cellular compartments. Transporters have been well characterized in plants and green algae, but little is known about transporters or their evolutionary histories in the red algae. Here we examined 482 expressed sequence tag contigs that encode putative membrane transporters in the economically important red seaweed Porphyra (Bangiophyceae, Rhodophyta). These contigs are part of a comprehensive transcriptome dataset from Porphyra umbilicalis and Porphyra purpurea. Using phylogenomics, we identified 30 trees that support the expected monophyly of red and green algae/plants (i.e. the Plantae hypothesis) and 19 expressed sequence tag contigs that show evidence of endosymbiotic/horizontal gene transfer involving stramenopiles. The majority (77%) of analyzed contigs encode transporters with unresolved phylogenies, demonstrating the difficulty in resolving the evolutionary history of genes. We observed molecular features of many sodium-coupled transport systems in marine algae, and the potential for coregulation of Porphyra transporter genes that are associated with fatty acid biosynthesis and intracellular lipid trafficking. Although both the tissue-specific and subcellular locations of the encoded proteins require further investigation, our study provides red algal gene candidates associated with transport functions and novel insights into the biology and evolution of these transporters.
Widdows, Kate L.; Panitchob, Nuttanont; Crocker, Ian P.; Please, Colin P.; Hanson, Mark A.; Sibley, Colin P.; Johnstone, Edward D.; Sengers, Bram G.; Lewis, Rohan M.; Glazier, Jocelyn D.
2015-01-01
Uptake of system L amino acid substrates into isolated placental plasma membrane vesicles in the absence of opposing side amino acid (zero-trans uptake) is incompatible with the concept of obligatory exchange, where influx of amino acid is coupled to efflux. We therefore hypothesized that system L amino acid exchange transporters are not fully obligatory and/or that amino acids are initially present inside the vesicles. To address this, we combined computational modeling with vesicle transport assays and transporter localization studies to investigate the mechanisms mediating [14C]l-serine (a system L substrate) transport into human placental microvillous plasma membrane (MVM) vesicles. The carrier model provided a quantitative framework to test the 2 hypotheses that l-serine transport occurs by either obligate exchange or nonobligate exchange coupled with facilitated transport (mixed transport model). The computational model could only account for experimental [14C]l-serine uptake data when the transporter was not exclusively in exchange mode, best described by the mixed transport model. MVM vesicle isolates contained endogenous amino acids allowing for potential contribution to zero-trans uptake. Both L-type amino acid transporter (LAT)1 and LAT2 subtypes of system L were distributed to MVM, with l-serine transport attributed to LAT2. These findings suggest that exchange transporters do not function exclusively as obligate exchangers.—Widdows, K. L., Panitchob, N., Crocker, I. P., Please, C. P., Hanson, M. A., Sibley, C. P., Johnstone, E. D., Sengers, B. G., Lewis, R. M., Glazier, J. D. Integration of computational modeling with membrane transport studies reveals new insights into amino acid exchange transport mechanisms. PMID:25761365
Computing and the electrical transport properties of coupled quantum networks
Cain, Casey Andrew
In this dissertation a number of investigations were conducted on ballistic quantum networks in the mesoscopic range. In this regime, the wave nature of electron transport under the influence of transverse magnetic fields leads to interesting applications for digital logic and computing circuits. The work specifically looks at characterizing a few main areas that would be of interest to experimentalists who are working in nanostructure devices, and is organized as a series of papers. The first paper analyzes scaling relations and normal mode charge distributions for such circuits in both isolated and open (terminals attached) form. The second paper compares the flux-qubit nature of quantum networks to the well-established spintronics theory. The results found exactly contradict the conventional school of thought for what is required for quantum computation. The third paper investigates the requirements and limitations of extending the Thevenin theorem in classic electric circuits to ballistic quantum transport. The fourth paper outlines the optimal functionally complete set of quantum circuits that can completely satisfy all sixteen Boolean logic operations for two variables.
Novel macrocyclic carriers for proton-coupled liquid membrane transport. Final report
Energy Technology Data Exchange (ETDEWEB)
Lamb, J.D.; Izatt, R.M.; Bradshaw, J.S.; Shirts, R.B.
1996-08-24
The objective of this research program is to elucidate the chemical principles which are responsible for the cation selectivity and permeability of liquid membranes containing macrocyclic carriers. Several new macrocyclic carriers were synthesized during the last three year period. In addition, new, more convenient synthetic routes were achieved for several nitrogen-containing bicyclic and tricyclic macrocycles. The cation binding properties of these macrocycles were investigated by potentiometric titration, calorimetric titration, solvent extraction and NMR techniques. In addition, hydrophobic macrocycles were incorporated into dual hollow fiber and other membrane systems to investigate their membrane performance, especially in the proton-coupled transport mode. A study of the effect of methoxyalkyl macrocycle substituents on metal ion transport was completed. A new calorimeter was constructed which made it possible to study the thermodynamics of macrocycle-cation binding to very high temperatures. Measurements of thermodynamic data for the interaction of crown ethers with alkali and alkaline earth cations were achieved to 473 K. Molecular modeling work was begun for the first time on this project and fundamental principles were identified and developed for the establishment of working models in the future.
The european Trans-Tools transport model
Rooijen, T. van; Burgess, A.
2008-01-01
The paper presents the use of ArcGIS in the Transtools Transport Model, TRANS-TOOLS, created by an international consortium for the European Commission. The model describe passenger as well as freight transport in Europe with all medium and long distance modes (cars, vans, trucks, train, inland
A Mercury Model of Atmospheric Transport
Energy Technology Data Exchange (ETDEWEB)
Christensen, Alex B. [Oregon State Univ., Corvallis, OR (United States); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Chodash, Perry A. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Procassini, R. J. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
2018-01-19
Using the particle transport code Mercury, accurate models were built of the two sources used in Operation BREN, a series of radiation experiments performed by the United States during the 1960s. In the future, these models will be used to validate Mercury’s ability to simulate atmospheric transport.
Dileptons from transport and hydrodynamical models
International Nuclear Information System (INIS)
Huovinen, P.; Koch, V.
2000-01-01
Transport and hydrodynamical models used to describe the expansion stage of a heavy-ion collision at the CERN SPS give different dilepton spectrum even if they are tuned to reproduce the observed hadron spectra. To understand the origin of this difference we compare the dilepton emission from transport and hydrodynamical models using similar initial states in both models. We find that the requirement of pion number conservation in a hydrodynamical model does not change the dilepton emission. Also the mass distribution from the transport model indicates faster cooling and longer lifetime of the fireball
Coupling Solute and Fine Particle Transport with Sand Bed Morphodynamics within a Field Experiment
Phillips, C. B.; Ortiz, C. P.; Schumer, R.; Jerolmack, D. J.; Packman, A. I.
2017-12-01
Fine suspended particles are typically considered to pass through streams and rivers as wash load without interacting with the bed, however experiments have demonstrated that hyporheic flow causes advective exchange of fine particles with the stream bed, yielding accumulation of fine particle deposits within the bed. Ultimately, understanding river morphodynamics and ecosystem dynamics requires coupling both fine particle and solute transport with bed morphodynamics. To better understand the coupling between these processes we analyze a novel dataset from a controlled field experiment conducted on Clear Run, a 2nd order sand bed stream located within the North Carolina coastal plain. Data include concentrations of continuously injected conservative solutes and fine particulate tracers measured at various depths within the stream bed, overhead time lapse images of bed forms, stream discharge, and geomorphological surveys of the stream. We use image analysis of bed morphodynamics to assess exchange, retention, and remobilization of solutes and fine particles during constant discharge and a short duration experimental flood. From the images, we extract a time series of bedform elevations and scour depths for the duration of the experiment. The high-resolution timeseries of bed elevation enables us to assess coupling of bed morphodynamics with both the solute and fine particle flux during steady state mobile bedforms prior to the flood and to changing bedforms during the flood. These data allow the application of a stochastic modeling framework relating bed elevation fluctuations to fine particle residence times. This combined experimental and modeling approach ultimately informs our ability to predict not only the fate of fine particulate matter but also associated nutrient and carbon dynamics within streams and rivers.
Energy Technology Data Exchange (ETDEWEB)
Canola, Sofia; Pecoraro, Claudia; Negri, Fabrizia
2016-10-20
Hole transport properties are modeled for two polymorphs of pentacene: the single crystal polymorph and the thin film polymorph relevant for organic thin-film transistor applications. Electronic couplings are evaluated in the standard dimer approach but also considering a cluster approach in which the central molecule is surrounded by a large number of molecules quantum-chemically described. The effective electronic couplings suitable for the parametrization of a tight-binding model are derived either from the orthogonalization scheme limited to HOMO orbitals and from the orthogonalization of the full basis of molecular orbitals. The angular dependent mobilities estimated for the two polymorphs using the predicted pattern of couplings display different anisotropy characteristics as suggested from experimental investigations.
Optimal transportation networks models and theory
Bernot, Marc; Morel, Jean-Michel
2009-01-01
The transportation problem can be formalized as the problem of finding the optimal way to transport a given measure into another with the same mass. In contrast to the Monge-Kantorovitch problem, recent approaches model the branched structure of such supply networks as minima of an energy functional whose essential feature is to favour wide roads. Such a branched structure is observable in ground transportation networks, in draining and irrigation systems, in electrical power supply systems and in natural counterparts such as blood vessels or the branches of trees. These lectures provide mathematical proof of several existence, structure and regularity properties empirically observed in transportation networks. The link with previous discrete physical models of irrigation and erosion models in geomorphology and with discrete telecommunication and transportation models is discussed. It will be mathematically proven that the majority fit in the simple model sketched in this volume.
Two-point model for divertor transport
International Nuclear Information System (INIS)
Galambos, J.D.; Peng, Y.K.M.
1984-04-01
Plasma transport along divertor field lines was investigated using a two-point model. This treatment requires considerably less effort to find solutions to the transport equations than previously used one-dimensional (1-D) models and is useful for studying general trends. It also can be a valuable tool for benchmarking more sophisticated models. The model was used to investigate the possibility of operating in the so-called high density, low temperature regime
Model development for transport studies in negative shear modes
Energy Technology Data Exchange (ETDEWEB)
Spang, M.C.; Casper, T.B.; Thomassen, K.I.
1997-05-01
This study develops a simple transport model which can be used predictively for tokamak negative central shear (NCS) modes, with the assistance of Lawrence Livermore National Laboratory`s core plasma simulation code, CORSICA. The results show that the the Rebut-Lallia-Watkins Critical Electron Temperature Gradient Model, coupled with an NCS transport model and TRANSP data, renders a reasonably close match to experimental temperature profiles. Additionally, this research offers the first benchmark calculation indicating that the CORSICA code itself, when given transport coefficients from the analysis of experimental data, replicates the experimental profiles, indicating that both TRANSP and CORSICA together are consistent in their analysis of the plasma evolution. This means CORSICA is working properly and has no known major internal flaws. 14 refs., 12 figs.
Model development for transport studies in negative shear modes
International Nuclear Information System (INIS)
Spang, M.C.; Casper, T.B.; Thomassen, K.I.
1997-05-01
This study develops a simple transport model which can be used predictively for tokamak negative central shear (NCS) modes, with the assistance of Lawrence Livermore National Laboratory's core plasma simulation code, CORSICA. The results show that the the Rebut-Lallia-Watkins Critical Electron Temperature Gradient Model, coupled with an NCS transport model and TRANSP data, renders a reasonably close match to experimental temperature profiles. Additionally, this research offers the first benchmark calculation indicating that the CORSICA code itself, when given transport coefficients from the analysis of experimental data, replicates the experimental profiles, indicating that both TRANSP and CORSICA together are consistent in their analysis of the plasma evolution. This means CORSICA is working properly and has no known major internal flaws. 14 refs., 12 figs
Modeling transport and deposition of the Mekong River sediment
Xue, Zuo; He, Ruoying; Liu, J. Paul; Warner, John C.
2012-01-01
A Coupled Wave–Ocean–SedimentTransport Model was used to hindcast coastal circulation and fine sedimenttransport on the Mekong shelf in southeastern Asian in 2005. Comparisons with limited observations showed that the model simulation captured the regional patterns and temporal variability of surface wave, sea level, and suspended sediment concentration reasonably well. Significant seasonality in sedimenttransport was revealed. In summer, a large amount of fluvial sediments was delivered and deposited near the MekongRiver mouth. In the following winter, strong ocean mixing, and coastal current lead to resuspension and southwestward dispersal of a small fraction of previously deposited sediments. Model sensitivity experiments (with reduced physics) were performed to investigate the impact of tides, waves, and remotely forced ambient currents on the transport and dispersal of the fluvial sediment. Strong wave mixing and downwelling-favorable coastal current associated with the more energetic northeast monsoon in the winter season are the main factors controlling the southwestward along-shelf transport.
Stability of the interhemispheric thermohaline circulation in a coupled box model
Stone, Peter H.; Krasovskiy, Yuriy P.
1999-07-01
The coupled atmosphere-ocean box model of the interhemispheric thermohaline circulation (THC) formulated by Scott et al. [Scott, J.R., Marotzke, J., Stone, P.H., 1999. Interhemispheric THC in a coupled box model. J. Phys. Oceanogr., 29, 351-365.] is solved analytically, by introducing the approximation that the time variations of salinity in the ocean are much slower than the time variations in the temperature. The analytic solution shows that there is an unstable limit cycle near the bifurcation where the flow becomes unstable, as suggested by Scott et al.'s numerical solutions. The solution also leads to an analytic expression for the conditions under which the instability discovered by Scott et al. sets in, which is more general than that found by Scott et al. In particular, it includes the effect of coupling the THC to the atmospheric meridional transports of heat and moisture. It shows that the stability of THC is much more sensitive to the representation of the atmospheric heat transport, i.e., to how it depends on the meridional temperature gradient, than it is in hemispheric models. In particular, it shows that interhemispheric ocean models that use mixed boundary conditions, or couple the ocean to a diffusive representation of the atmospheric heat transport, are less susceptible to this kind of instability than when the ocean is coupled to a representation of the atmospheric meridional heat transport which is more sensitive to the meridional temperature gradient, as is implied by observations and theory.
Strong coupling from the Hubbard model
Minahan, Joseph A.
2006-10-01
It was recently observed that the one-dimensional half-filled Hubbard model reproduces the known part of the perturbative spectrum of planar {\\cal N}=4 super Yang Mills in the SU(2) sector. Assuming that this identification is valid beyond perturbation theory, we investigate the behaviour of this spectrum as the 't Hooft parameter λ becomes large. We show that the full dimension Δ of the Konishi superpartner is the solution of a sixth-order polynomial while Δ for a bare dimension 5 operator is the solution of a cubic. In both cases, the equations can be solved easily as a series expansion for both small and large λ and the equations can be inverted to express λ as an explicit function of Δ. We then consider more general operators and show how Δ depends on λ in the strong coupling limit. We are also able to distinguish those states in the Hubbard model which correspond to the gauge-invariant operators for all values of λ. Finally, we compare our results with known results for strings on AdS5 × S5, where we find agreement for a range of R-charges.
A transport model with color confinement
International Nuclear Information System (INIS)
Loh, S.
1997-01-01
First the mostly important properties of QCD are dealt with. It is made plausible, how the QCD vacuum generates a screening of color charges and is by this responsible for the quark confinement in color singlets. in the following the behaviour of classical color charges and color fields is studied and it is concluded that by this approximation, the neglection of quantum-mechanical fluctuation, the quark confinement cannot be explained, because the mean-field approximation leads to a screening of the color charges. Motivated by this result the Friedberg-Lee soliton model is presented, in which the the color confinement and all further nonperturbative QCD effects are phenomenologically modelled by means of a scalar field. Thereafter a derivation of the transport equations for quarks in the framework of the Wigner-function is presented. An extension of the equation to the Friedberg-Lee model is explained. As results the ground-state properties of the model are studied. Mesonic and baryonic ground-state solutions (soliton solutions) of the equations are constructed, whereby the constituents are both light quarks and heavy quarks. Furthermore the color coupling constant of QCD is fixed by means of the string tension by dynamical separation of the quarks of the meson. The flux tubes formed dynamically in this way are applied, in order to study the interaction of two strings and to calculate a string-string potential. Excited states of the meson (isovectorial modes) are presented as well as the influence of the color confinement on the quark motion. Finally the dynamical formation and the break-up of a string by the production of light and heavy quark pairs is described
Energy Technology Data Exchange (ETDEWEB)
Jarsjoe, Jerker; Destouni, Georgia; Persson, Klas; Prieto, Carmen (Dept. of Physical Geography, Quaternary Geology, Stockholm Univ., Stockholm (Sweden))
2007-12-15
diffuse and occurring through SGD, small transient streams and/or coastal wetlands. Regarding transport quantifications, hydrogeochemical characteristics and pollution source loads may generally differ between larger, monitored catchments and smaller unmonitored coastal catchments. Since national hydrological monitoring data systematically exclude smaller, coastal catchments, they may not be representative for conditions in Forsmark (or Laxemar-Simpevarp). This emphasises the importance of extending in time the recently started hydrological and hydrogeochemical data series in the Forsmark and Laxemar-Simpevarp coastal catchment areas, since they are in effect unmonitored from a hydrological viewpoint, due to the lack of extended discharge time series. In the performed initial demonstration analysis of solute transport pathways from deep groundwater to recipients at the surface, we considered the main scenarios: (I) transport in the Quaternary deposits-bedrock interface zone only, and (II) transport in the coupled groundwater-surface water system. Considering mean travel times from each model cell to the coast, and disregarding travel times in the deep bedrock domain itself (which may be added to the here presented values), results show that travel times in scenario (II) were less than 4 years in 90% of the considered model area. Travel times were longer in scenario (I) with values higher than 10 years in 40% of the catchment area. These results are based on the assumption that the pathways do not go through zones of near-stagnant groundwater. If they would do so (and the above assumption is violated), results show that travel times can be considerably longer, for instance exceeding 400 years in half of the model area in scenario (I). Considering possible solute attenuation (caused by e.g. biogeochemical reactions or decay) along the hydrological transport pathways to inland surface waters and to the coast, we estimate solute mass delivery factors, representing the
Chung, Eric
2015-12-11
In this paper, we develop a mass conservative multiscale method for coupled flow and transport in heterogeneous porous media. We consider a coupled system consisting of a convection-dominated transport equation and a flow equation. We construct a coarse grid solver based on the Generalized Multiscale Finite Element Method (GMsFEM) for a coupled system. In particular, multiscale basis functions are constructed based on some snapshot spaces for the pressure and the concentration equations and some local spectral decompositions in the snapshot spaces. The resulting approach uses a few multiscale basis functions in each coarse block (for both the pressure and the concentration) to solve the coupled system. We use the mixed framework, which allows mass conservation. Our main contributions are: (1) the development of a mass conservative GMsFEM for the coupled flow and transport; (2) the development of a robust multiscale method for convection-dominated transport problems by choosing appropriate test and trial spaces within Petrov-Galerkin mixed formulation. We present numerical results and consider several heterogeneous permeability fields. Our numerical results show that with only a few basis functions per coarse block, we can achieve a good approximation.
Coupling population dynamics with earth system models: the POPEM model.
Navarro, Andrés; Moreno, Raúl; Jiménez-Alcázar, Alfonso; Tapiador, Francisco J
2017-09-16
Precise modeling of CO 2 emissions is important for environmental research. This paper presents a new model of human population dynamics that can be embedded into ESMs (Earth System Models) to improve climate modeling. Through a system dynamics approach, we develop a cohort-component model that successfully simulates historical population dynamics with fine spatial resolution (about 1°×1°). The population projections are used to improve the estimates of CO 2 emissions, thus transcending the bulk approach of existing models and allowing more realistic non-linear effects to feature in the simulations. The module, dubbed POPEM (from Population Parameterization for Earth Models), is compared with current emission inventories and validated against UN aggregated data. Finally, it is shown that the module can be used to advance toward fully coupling the social and natural components of the Earth system, an emerging research path for environmental science and pollution research.
Spin-orbit coupling effects, interactions and superconducting transport in nanostructures
International Nuclear Information System (INIS)
Schulz, Andreas
2010-05-01
the RKKY Hamiltonian on both RSOC and interaction strength and an anisotropic range function. In the second part of this thesis we focus on the study of superconducting transport in a quantum dot Josephson junctions coupled to a two-level system, which serves as a simple model for a conformational degree of freedom of a molecular dot or a break junction. We first address the limit of weak coupling to the leads and calculate the critical current through the junction perturbatively to lowest nonvanishing order in the tunneling couplings, allowing for arbitrary charging energy U and TLS parameters. We show that the critical current can change by orders of magnitude due to the two-level system. In particular, the π-junction behavior, generally present for strong interactions, can be completely suppressed. We also study the influence of the Josephson current on the state of the TLS in the regime of weak charging energy. Within a wide range of parameters, our calculations predict that the TLS is quite sensitive to a variation of the phase difference φ across the junction. Conformational changes, up to a a complete reversal, can be induced by varying φ. This allows for the dissipationless control (including switching) of the TLS. (orig.)
Spin-orbit coupling effects, interactions and superconducting transport in nanostructures
Energy Technology Data Exchange (ETDEWEB)
Schulz, Andreas
2010-05-15
the RKKY Hamiltonian on both RSOC and interaction strength and an anisotropic range function. In the second part of this thesis we focus on the study of superconducting transport in a quantum dot Josephson junctions coupled to a two-level system, which serves as a simple model for a conformational degree of freedom of a molecular dot or a break junction. We first address the limit of weak coupling to the leads and calculate the critical current through the junction perturbatively to lowest nonvanishing order in the tunneling couplings, allowing for arbitrary charging energy U and TLS parameters. We show that the critical current can change by orders of magnitude due to the two-level system. In particular, the {pi}-junction behavior, generally present for strong interactions, can be completely suppressed. We also study the influence of the Josephson current on the state of the TLS in the regime of weak charging energy. Within a wide range of parameters, our calculations predict that the TLS is quite sensitive to a variation of the phase difference {phi} across the junction. Conformational changes, up to a a complete reversal, can be induced by varying {phi}. This allows for the dissipationless control (including switching) of the TLS. (orig.)
The role of Rashba spin-orbit coupling in valley-dependent transport of Dirac fermions
Energy Technology Data Exchange (ETDEWEB)
Hasanirok, Kobra; Mohammadpour, Hakimeh
2017-01-01
At this work, spin- and valley-dependent electron transport through graphene and silicene layers are studied in the presence of Rashba spin- orbit coupling. We find that the transport properties of the related ferromagnetic/normal/ferromagnetic structure depend on the relevant parameters. A fully valley- and spin- polarized current is obtained. As another result, Rashba spin-orbit interaction plays important role in controlling the transmission characteristics.
Multiple mode model of tokamak transport
International Nuclear Information System (INIS)
Singer, C.E.; Ghanem, E.S.; Bateman, G.; Stotler, D.P.
1989-07-01
Theoretical models for radical transport of energy and particles in tokamaks due to drift waves, rippling modes, and resistive ballooning modes have been combined in a predictive transport code. The resulting unified model has been used to simulate low confinement mode (L-mode) energy confinement scalings. Dependence of global energy confinement on electron density for the resulting model is also described. 26 refs., 1 fig., 2 tabs
Multiple mode model of tokamak transport
Energy Technology Data Exchange (ETDEWEB)
Singer, C.E.; Ghanem, E.S.; Bateman, G.; Stotler, D.P.
1989-07-01
Theoretical models for radical transport of energy and particles in tokamaks due to drift waves, rippling modes, and resistive ballooning modes have been combined in a predictive transport code. The resulting unified model has been used to simulate low confinement mode (L-mode) energy confinement scalings. Dependence of global energy confinement on electron density for the resulting model is also described. 26 refs., 1 fig., 2 tabs.
Interdecadal variability in a global coupled model
International Nuclear Information System (INIS)
Storch, J.S. von.
1994-01-01
Interdecadal variations are studied in a 325-year simulation performed by a coupled atmosphere - ocean general circulation model. The patterns obtained in this study may be considered as characteristic patterns for interdecadal variations. 1. The atmosphere: Interdecadal variations have no preferred time scales, but reveal well-organized spatial structures. They appear as two modes, one is related with variations of the tropical easterlies and the other with the Southern Hemisphere westerlies. Both have red spectra. The amplitude of the associated wind anomalies is largest in the upper troposphere. The associated temperature anomalies are in thermal-wind balance with the zonal winds and are out-of-phase between the troposphere and the lower stratosphere. 2. The Pacific Ocean: The dominant mode in the Pacific appears to be wind-driven in the midlatitudes and is related to air-sea interaction processes during one stage of the oscillation in the tropics. Anomalies of this mode propagate westward in the tropics and the northward (southwestward) in the North (South) Pacific on a time scale of about 10 to 20 years. (orig.)
Development of a 1.5D plasma transport code for coupling to full orbit runaway electron simulations
Lore, J. D.; Del Castillo-Negrete, D.; Baylor, L.; Carbajal, L.
2017-10-01
A 1.5D (1D radial transport + 2D equilibrium geometry) plasma transport code is being developed to simulate runaway electron generation, mitigation, and avoidance by coupling to the full-orbit kinetic electron transport code KORC. The 1.5D code solves the time-dependent 1D flux surface averaged transport equations with sources for plasma density, pressure, and poloidal magnetic flux, along with the Grad-Shafranov equilibrium equation for the 2D flux surface geometry. Disruption mitigation is simulated by introducing an impurity neutral gas `pellet', with impurity densities and electron cooling calculated from ionization, recombination, and line emission rate coefficients. Rapid cooling of the electrons increases the resistivity, inducing an electric field which can be used as an input to KORC. The runaway electron current is then included in the parallel Ohm's law in the transport equations. The 1.5D solver will act as a driver for coupled simulations to model effects such as timescales for thermal quench, runaway electron generation, and pellet impurity mixtures for runaway avoidance. Current progress on the code and details of the numerical algorithms will be presented. Work supported by the US DOE under DE-AC05-00OR22725.
Modeling Coupled Processes in Clay Formations for Radioactive Waste Disposal
International Nuclear Information System (INIS)
Liu, Hui-Hai; Rutqvist, Jonny; Zheng, Liange; Sonnenthal, Eric; Houseworth, Jim; Birkholzer, Jens
2010-01-01
As a result of the termination of the Yucca Mountain Project, the United States Department of Energy (DOE) has started to explore various alternative avenues for the disposition of used nuclear fuel and nuclear waste. The overall scope of the investigation includes temporary storage, transportation issues, permanent disposal, various nuclear fuel types, processing alternatives, and resulting waste streams. Although geologic disposal is not the only alternative, it is still the leading candidate for permanent disposal. The realm of geologic disposal also offers a range of geologic environments that may be considered, among those clay shale formations. Figure 1-1 presents the distribution of clay/shale formations within the USA. Clay rock/shale has been considered as potential host rock for geological disposal of high-level nuclear waste throughout the world, because of its low permeability, low diffusion coefficient, high retention capacity for radionuclides, and capability to self-seal fractures induced by tunnel excavation. For example, Callovo-Oxfordian argillites at the Bure site, France (Fouche et al., 2004), Toarcian argillites at the Tournemire site, France (Patriarche et al., 2004), Opalinus clay at the Mont Terri site, Switzerland (Meier et al., 2000), and Boom clay at Mol site, Belgium (Barnichon et al., 2005) have all been under intensive scientific investigations (at both field and laboratory scales) for understanding a variety of rock properties and their relations with flow and transport processes associated with geological disposal of nuclear waste. Clay/shale formations may be generally classified as indurated and plastic clays (Tsang et al., 2005). The latter (including Boom clay) is a softer material without high cohesion; its deformation is dominantly plastic. For both clay rocks, coupled thermal, hydrological, mechanical and chemical (THMC) processes are expected to have a significant impact on the long-term safety of a clay repository. For
Modeling Coupled Processes in Clay Formations for Radioactive Waste Disposal
Energy Technology Data Exchange (ETDEWEB)
Liu, Hui-Hai; Rutqvist, Jonny; Zheng, Liange; Sonnenthal, Eric; Houseworth, Jim; Birkholzer, Jens
2010-08-31
As a result of the termination of the Yucca Mountain Project, the United States Department of Energy (DOE) has started to explore various alternative avenues for the disposition of used nuclear fuel and nuclear waste. The overall scope of the investigation includes temporary storage, transportation issues, permanent disposal, various nuclear fuel types, processing alternatives, and resulting waste streams. Although geologic disposal is not the only alternative, it is still the leading candidate for permanent disposal. The realm of geologic disposal also offers a range of geologic environments that may be considered, among those clay shale formations. Figure 1-1 presents the distribution of clay/shale formations within the USA. Clay rock/shale has been considered as potential host rock for geological disposal of high-level nuclear waste throughout the world, because of its low permeability, low diffusion coefficient, high retention capacity for radionuclides, and capability to self-seal fractures induced by tunnel excavation. For example, Callovo-Oxfordian argillites at the Bure site, France (Fouche et al., 2004), Toarcian argillites at the Tournemire site, France (Patriarche et al., 2004), Opalinus clay at the Mont Terri site, Switzerland (Meier et al., 2000), and Boom clay at Mol site, Belgium (Barnichon et al., 2005) have all been under intensive scientific investigations (at both field and laboratory scales) for understanding a variety of rock properties and their relations with flow and transport processes associated with geological disposal of nuclear waste. Clay/shale formations may be generally classified as indurated and plastic clays (Tsang et al., 2005). The latter (including Boom clay) is a softer material without high cohesion; its deformation is dominantly plastic. For both clay rocks, coupled thermal, hydrological, mechanical and chemical (THMC) processes are expected to have a significant impact on the long-term safety of a clay repository. For
A Tightly Coupled Non-Equilibrium Magneto-Hydrodynamic Model for Inductively Coupled RF Plasmas
2016-02-29
Journal Article 3. DATES COVERED (From - To) 12 May 2015 – 06 Oct 2015 4. TITLE AND SUBTITLE A Tightly Coupled Non- Equilibrium Magneto-Hydrodynamic...development a tightly coupled magneto-hydrodynamic model for Inductively Coupled Radio- Frequency (RF) Plasmas. Non Local Thermodynamic Equilibrium (NLTE...effects are described based on a hybrid State-to-State (StS) approach. A multi-temperature formulation is used to account for thermal non- equilibrium
Np(V) transport in clayey porous medium: study of solution chemistry, sorption and flow coupling
International Nuclear Information System (INIS)
Andre, Christine
1997-01-01
To assess the safety of radioactive waste disposal, the behaviour of radionuclides in porous media has to be known. The solute transport is controlled by hydrodynamics, physicochemical interactions and aqueous chemistry. When each main term is known independently, their coupling can be predicted. The aim is to study the migration of Np(V). Experiments are carried out on chromatography columns packed with a mixture of sand and Fo-Ca-7 clay. Column hydrodynamics is characterised with RTD measurements and is modelled thanks to a cell network model. Sorption properties of the clay are determined thanks to sodium/calcium and sodium/caesium exchange experiments. The sorption is modelled with ion exchange on three sites. The Na + /H + , Na + /Ca 2+ and Na + /Cs + exchange constants have been determined. Transport experiments of Np(V) have been carried out in IM Na + bicarbonate/carbonate media and is interpreted with H + /NpO 2+ /Na + cationic exchanges on the third site of the clay, and NpO 2 CO 3- , NpO 2 (CO 3 ) 2 3- and NpO 2 (CO 3 ) 3 5- formation. This mechanism has been validated by varying pH and carbonate concentration. An anion exchange site of low exchange capacity has been found through 14 C experiments. A selective elimination of goethite contained in Fo-Ca-7 shows that this iron oxide is not responsible for the anions retention. As expected, temperature influence on calcium and neptunium migration is quite small. It is used to estimate entropy and enthalpy changes for the corresponding ionic exchange reactions. (author) [fr
The coupled influence of input suspension concentration (Ci), ionic strength (IS) and hydrodynamics on the transport and retention of 1.1 'm carboxyl modified latex colloids in saturated quartz sand (150 'm) was investigated. Results from batch experiments and interaction energy calculations indica...
International Nuclear Information System (INIS)
Zazula, J.M.
1983-01-01
The general purpose code BALTORO was written for coupling the three-dimensional Monte-Carlo /MC/ with the one-dimensional Discrete Ordinates /DO/ radiation transport calculations. The quantity of a radiation-induced /neutrons or gamma-rays/ nuclear effect or the score from a radiation-yielding nuclear effect can be analysed in this way. (author)
Concept Layout Model of Transportation Terminals
Directory of Open Access Journals (Sweden)
Li-ya Yao
2012-01-01
Full Text Available Transportation terminal is the key node in transport systems. Efficient terminals can improve operation of passenger transportation networks, adjust the layout of public transportation networks, provide a passenger guidance system, and regulate the development of commercial forms, as well as optimize the assembly and distribution of modern logistic modes, among others. This study aims to clarify the relationship between the function and the structure of transportation terminals and establish the function layout design. The mapping mechanism of demand, function, and structure was analyzed, and a quantitative relationship between function and structure was obtained from a design perspective. Passenger demand and terminal structure were decomposed into several demand units and structural elements following the principle of reverse engineering. The relationship maps between these two kinds of elements were then analyzed. Function-oriented concept layout model of transportation terminals was established using the previous method. Thus, a technique in planning and design of transportation structures was proposed. Meaningful results were obtained from the optimization of transportation terminal facilities, which guide the design of the functional layout of transportation terminals and improve the development of urban passenger transportation systems.
Energy Coupling Efficiency in the Type I ABC Transporter GlnPQ.
Lycklama A Nijeholt, Jelger A; Vietrov, Ruslan; Schuurman-Wolters, Gea K; Poolman, Bert
2018-03-16
Solute transport via ATP binding cassette (ABC) importers involves receptor-mediated substrate binding, which is followed by ATP-driven translocation of the substrate across the membrane. How these steps are exactly initiated and coupled, and how much ATP it takes to complete a full transport cycle, are subject of debate. Here, we reconstitute the ABC importer GlnPQ in nanodiscs and in proteoliposomes and determine substrate-(in)dependent ATP hydrolysis and transmembrane transport. We determined the conformational states of the substrate-binding domains (SBDs) by single-molecule Förster resonance energy transfer measurements. We find that the basal ATPase activity (ATP hydrolysis in the absence of substrate) is mainly caused by the docking of the closed-unliganded state of the SBDs onto the transporter domain of GlnPQ and that, unlike glutamine, arginine binds both SBDs but does not trigger their closing. Furthermore, comparison of the ATPase activity in nanodiscs with glutamine transport in proteoliposomes shows that the stoichiometry of ATP per substrate is close to two. These findings help understand the mechanism of transport and the energy coupling efficiency in ABC transporters with covalently linked SBDs, which may aid our understanding of Type I ABC importers in general. Copyright © 2018 Elsevier Ltd. All rights reserved.
Highway and interline transportation routing models
International Nuclear Information System (INIS)
Joy, D.S.; Johnson, P.E.
1994-01-01
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
Multimodal transportation best practices and model element.
2014-06-01
This report provides guidance in developing a multimodal transportation element of a local government comprehensive : plan. Two model elements were developed to address differences in statutory requirements for communities of different : sizes and pl...
NODA for EPA's Updated Ozone Transport Modeling
Find EPA's NODA for the Updated Ozone Transport Modeling Data for the 2008 Ozone National Ambient Air Quality Standard (NAAQS) along with the ExitExtension of Public Comment Period on CSAPR for the 2008 NAAQS.
Mathematical modeling plasma transport in tokamaks
International Nuclear Information System (INIS)
Quiang, Ji
1995-01-01
In this work, the author applied a systematic calibration, validation and application procedure based on the methodology of mathematical modeling to international thermonuclear experimental reactor (ITER) ignition studies. The multi-mode plasma transport model used here includes a linear combination of drift wave branch and ballooning branch instabilities with two a priori uncertain constants to account for anomalous plasma transport in tokamaks. A Bayesian parameter estimation method is used including experimental calibration error/model offsets and error bar rescaling factors to determine the two uncertain constants in the transport model with quantitative confidence level estimates for the calibrated parameters, which gives two saturation levels of instabilities. This method is first tested using a gyroBohm multi-mode transport model with a pair of DIII-D discharge experimental data, and then applied to calibrating a nominal multi-mode transport model against a broad database using twelve discharges from seven different tokamaks. The calibrated transport model is then validated on five discharges from JT-60 with no adjustable constants. The results are in a good agreement with experimental data. Finally, the resulting class of multi-mode tokamak plasma transport models is applied to the transport analysis of the ignition probability in a next generation machine, ITER. A reference simulation of basic ITER engineering design activity (EDA) parameters shows that a self-sustained thermonuclear burn with 1.5 GW output power can be achieved provided that impurity control makes radiative losses sufficiently small at an average plasma density of 1.2 X 10 20 /m 3 with 50 MW auxiliary heating. The ignition probability of ITER for the EDA parameters, can be formally as high as 99.9% in the present context. The same probability for concept design activity (CDA) parameters of ITER, which has smaller size and lower current, is only 62.6%
Physics models in the toroidal transport code PROCTR
Energy Technology Data Exchange (ETDEWEB)
Howe, H.C.
1990-08-01
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.
DEFF Research Database (Denmark)
Scheffler, Gregor Albrecht; Plagge, Rudolf
2010-01-01
This paper addresses the modelling of hygric material coefficients bridging the gap between measured material properties and the non-linear storage and transport coefficients in the transfer equation. The conductivity approach and a bundle of tubes model are the basis. By extending this model...... with a mechanistic treatment of serial and parallel structured transport, a semi-empirical material model is developed. Deriving the transport properties from the pore structure of the material, the model provides a physical basis whereas a high flexibility and adjustability is obtained by the coupling...... with the mechanistic model. The required minimum input data are basic standard material properties. The model is very suitable for sophisticated research as well as for a broad application to porous materials in general....
On coupling global biome models with climate models
International Nuclear Information System (INIS)
Claussen, M.
1994-01-01
The BIOME model of Prentice et al. (1992), which predicts global vegetation patterns in equilibrium with climate, is coupled with the ECHAM climate model of the Max-Planck-Institut fuer Meteorologie, Hamburg. It is found that incorporation of the BIOME model into ECHAM, regardless at which frequency, does not enhance the simulated climate variability, expressed in terms of differences between global vegetation patterns. Strongest changes are seen only between the initial biome distribution and the biome distribution computed after the first simulation period, provided that the climate-biome model is started from a biome distribution that resembles the present-day distribution. After the first simulation period, there is no significant shrinking, expanding, or shifting of biomes. Likewise, no trend is seen in global averages of land-surface parameters and climate variables. (orig.)
Energy Technology Data Exchange (ETDEWEB)
Paszkuta, M
2005-06-15
Low permeability materials containing clay play an important role in practical life and natural environment. Indeed, the ability of clay soils to act as semi permeable membranes, that inhibit the passage of electrolytes, is of great interest. The major objective of this thesis is to evaluate the transport properties of natural clays and in particular coupled transports when a pressure gradient, an electrical field, a concentration gradient and a temperature gradient interact. The material is a compact argillite extracted in East France from a Callovo-Oxfordian formation which was supplied to us by ANDRA. NaCl was used as the main solute. Two series of experiments were performed to measure permeability, diffusion, conductivity, the electro-osmotic coefficient and the Soret coefficient. (author)
Tropical cyclone sensitivity to ocean coupling in the ECMWF coupled model
Mogensen, Kristian S.; Magnusson, Linus; Bidlot, Jean-Raymond
2017-05-01
We present an investigation of the performance of the ECMWF coupled atmosphere-waves-ocean model for different ocean and atmosphere resolutions on a series of tropical cyclones in the Western Pacific with the aim to better understand the coupled feedback mechanisms in these extreme conditions. For some of the test cases, we only find little impact of coupling the atmosphere to the ocean, while in others, we observe a very large impact. To further understand these differences, we have selected two tropical cyclones (TCs) as case studies: TC Haiyan (with small impact of coupling) and TC Neoguri (with large impact of coupling). The comparison between these two cases suggests that the upper ocean stratification is the key in determining the strength of the coupled feedback. A strong coupled feedback is found whenever the ocean heat content of the upper layer is low while a very weak coupled feedback is found whenever the ocean has a thick warm mixed layer. The oceanographic response to tropical cyclones for the two storms has been compared to sea surface temperature and derived surface currents from drifting buoys and to subsurface observations from Argo and ship launched XBT's. These comparisons show that we are able to realistically reproduce the atmospheric and oceanographic interaction during tropical cyclone conditions which gives us confidence that the coupled modeling system is physically sound.
Evaluating the suitability of coupled biophysical models for fishery management
Hinrichsen, H.H.; Dickey-Collas, M.; Huret, M.; Peck, M.A.
2011-01-01
The potential role of coupled biophysical models in enhancing the conservation, management, and recovery of fish stocks is assessed, with emphasis on anchovy, cod, herring, and sprat in European waters. The assessment indicates that coupled biophysical models are currently capable of simulating
DEFF Research Database (Denmark)
Brun, A.; Engesgaard, Peter Knudegaard
2002-01-01
A literature survey shows how biogeochemical (coupled organic and inorganic reaction processes) transport models are based on considering the complete biodegradation process as either a single- or as a two-step process. It is demonstrated that some two-step process models rely on the Partial Equi....... A second paper [J. Hydrol. 256 (2002) 230-249], reports the application of the model to a field study of biogeochemical transport processes in a landfill plume in Denmark (Vejen). (C) 2002 Elsevier Science B.V. All rights reserved....
CryoEM structure of the human SLC4A4 sodium-coupled acid-base transporter NBCe1.
Huynh, Kevin W; Jiang, Jiansen; Abuladze, Natalia; Tsirulnikov, Kirill; Kao, Liyo; Shao, Xuesi; Newman, Debra; Azimov, Rustam; Pushkin, Alexander; Zhou, Z Hong; Kurtz, Ira
2018-03-02
Na + -coupled acid-base transporters play essential roles in human biology. Their dysfunction has been linked to cancer, heart, and brain disease. High-resolution structures of mammalian Na + -coupled acid-base transporters are not available. The sodium-bicarbonate cotransporter NBCe1 functions in multiple organs and its mutations cause blindness, abnormal growth and blood chemistry, migraines, and impaired cognitive function. Here, we have determined the structure of the membrane domain dimer of human NBCe1 at 3.9 Å resolution by cryo electron microscopy. Our atomic model and functional mutagenesis revealed the ion accessibility pathway and the ion coordination site, the latter containing residues involved in human disease-causing mutations. We identified a small number of residues within the ion coordination site whose modification transformed NBCe1 into an anion exchanger. Our data suggest that symporters and exchangers utilize comparable transport machinery and that subtle differences in their substrate-binding regions have very significant effects on their transport mode.
Phase-coherent transport and spin-orbit-coupling in III/V-semiconductor nanowires
International Nuclear Information System (INIS)
Estevez Hernandez, Sergio
2009-01-01
Semiconductor nanowires fabricated by a bottom-up approach are not only interesting for the realization of future nanoscaled devices but also appear to be very attractive model systems to tackle fundamental questions concerning the transport in strongly confined systems. In order to avoid the problem connected with carrier depletion, narrowband gap semiconductors, i.e., InAs or InN, or core-shell Nanowires, i.e., GaAs/AlGaAs, are preferred. The underlying reason is that in InAs or InN the Fermi-level pinning in the conduction band results in a carrier accumulation at the surface. In fact, the tubular topology of the surface electron gas opens up the possibility to observe unconventional quantum transport phenomena. When the phase-coherence length in the nanowire is comparable to its dimensions the conductance fluctuates if a magnetic field is applied or if the electron concentration is changed by means of a gate electrode. These so-called universal conductance fluctuations being in the order of e 2 /h originate from the fact that in small disordered samples, electron interference effects are not averaged out. In this work are analyzed universal conductance fluctuations to study the quantum transport properties in InN, InAs and GaAs/AlGaAs nanowires. With the use of a magnetic field and a back-gate electrode the universal conductance fluctuations and localizations effects were analyzed. Since InN and InAs are narrow band gap semiconductors, one naturally expects spin-orbit coupling effects. Because this phenomena is of importance for spin electronic applications. However, owing to the cylindrical symmetry of the InN and InAs nanowires, the latter effect was observable and actually be used to determine the strength of spin-orbit coupling. In order to clearly separate the weak antilocalization effect from the conductance fluctuations, the averaging of the magnetoconductance at different gate voltages was essential. The low-temperature quantum transport properties of
Analytical model of reactive transport processes with spatially variable coefficients.
Simpson, Matthew J; Morrow, Liam C
2015-05-01
Analytical solutions of partial differential equation (PDE) models describing reactive transport phenomena in saturated porous media are often used as screening tools to provide insight into contaminant fate and transport processes. While many practical modelling scenarios involve spatially variable coefficients, such as spatially variable flow velocity, v(x), or spatially variable decay rate, k(x), most analytical models deal with constant coefficients. Here we present a framework for constructing exact solutions of PDE models of reactive transport. Our approach is relevant for advection-dominant problems, and is based on a regular perturbation technique. We present a description of the solution technique for a range of one-dimensional scenarios involving constant and variable coefficients, and we show that the solutions compare well with numerical approximations. Our general approach applies to a range of initial conditions and various forms of v(x) and k(x). Instead of simply documenting specific solutions for particular cases, we present a symbolic worksheet, as supplementary material, which enables the solution to be evaluated for different choices of the initial condition, v(x) and k(x). We also discuss how the technique generalizes to apply to models of coupled multispecies reactive transport as well as higher dimensional problems.
Modeling of Interfilament Coupling Currents and Their Effect on Magnet Quench Protection
Ravaioli, E; Chlachidze, G; Maciejewski, M; Sabbi, G; Stoynev, S E; Verweij, A
2016-01-01
Variations in the transport current of a superconducting magnet cause several types of transitory losses. Due to its relatively short time constant, usually of the order of a few tens of milliseconds, interfilament coupling loss can have a significant effect on the coil protection against overheating after a quench. This loss is deposited in the strands and can facilitate a more homogeneous transition to the normal state of the coil turns. Furthermore, the presence of local interfilament coupling currents reduces the magnet's differential inductance, which in turn provokes a faster discharge of the transport current. The lumped-element dynamic electrothermal model of a superconducting magnet has been developed to reproduce these effects. Simulations are compared to experimental electrical transients and found in good agreement. After its validation, the model can be used for predicting the performance of quench protection systems based on energy extraction, quench heaters, the newly developed coupling-loss-in...
Influences of a Side-Coupled Triple Quantum Dot on Kondo Transport Through a Quantum Dot
International Nuclear Information System (INIS)
Jiang Zhaotan; Yang Yannan; Qin Zhijie
2010-01-01
Kondo transport properties through a Kondo-type quantum dot (QD) with a side-coupled triple-QD structure are systematically investigated by using the non-equilibrium Green's function method. We firstly derive the formulae of the current, the linear conductance, the transmission coefficient, and the local density of states. Then we carry out the analytical and numerical studies and some universal conductance properties are obtained. It is shown that the number of the conductance valleys is intrinsically determined by the side-coupled QDs and at most equal to the number of the QDs included in the side-coupled structure in the asymmetric limit. In the process of forming the conductance valleys, the side-coupled QD system plays the dominant role while the couplings between the Kondo-type QD and the side-coupled structure play the subsidiary and indispensable roles. To testify the validity of the universal conductance properties, another different kinds of side-coupled triple-QD structures are considered. It should be emphasized that these universal properties are applicable in understanding this kind of systems with arbitrary many-QD side structures.
Electronic transport through a quantum dot chain with strong dot-lead coupling
International Nuclear Information System (INIS)
Liu, Yu; Zheng, Yisong; Gong, Weijiang; Gao, Wenzhu; Lue, Tianquan
2007-01-01
By means of the non-equilibrium Green function technique, the electronic transport through an N-quantum-dot chain is theoretically studied. By calculating the linear conductance spectrum and the local density of states in quantum dots, we find the resonant peaks in the spectra coincides with the eigen-energies of the N-quantum-dot chain when the dot-lead coupling is relatively weak. With the increase of the dot-lead coupling, such a correspondence becomes inaccurate. When the dot-lead coupling exceeds twice the interdot coupling, such a mapping collapses completely. The linear conductance turn to reflect the eigen-energies of the (N-2)- or (N-1)-quantum dot chain instead. The two peripheral quantum dots do not manifest themselves in the linear conductance spectrum. More interestingly, with the further increase of the dot-lead coupling, the system behaves just like an (N-2)- or (N-1)-quantum dot chain in weak dot-lead coupling limit, since the resonant peaks becomes narrower with the increase of dot-lead coupling
Particle transport model sensitivity on wave-induced processes
Staneva, Joanna; Ricker, Marcel; Krüger, Oliver; Breivik, Oyvind; Stanev, Emil; Schrum, Corinna
2017-04-01
Different effects of wind waves on the hydrodynamics in the North Sea are investigated using a coupled wave (WAM) and circulation (NEMO) model system. The terms accounting for the wave-current interaction are: the Stokes-Coriolis force, the sea-state dependent momentum and energy flux. The role of the different Stokes drift parameterizations is investigated using a particle-drift model. Those particles can be considered as simple representations of either oil fractions, or fish larvae. In the ocean circulation models the momentum flux from the atmosphere, which is related to the wind speed, is passed directly to the ocean and this is controlled by the drag coefficient. However, in the real ocean, the waves play also the role of a reservoir for momentum and energy because different amounts of the momentum flux from the atmosphere is taken up by the waves. In the coupled model system the momentum transferred into the ocean model is estimated as the fraction of the total flux that goes directly to the currents plus the momentum lost from wave dissipation. Additionally, we demonstrate that the wave-induced Stokes-Coriolis force leads to a deflection of the current. During the extreme events the Stokes velocity is comparable in magnitude to the current velocity. The resulting wave-induced drift is crucial for the transport of particles in the upper ocean. The performed sensitivity analyses demonstrate that the model skill depends on the chosen processes. The results are validated using surface drifters, ADCP, HF radar data and other in-situ measurements in different regions of the North Sea with a focus on the coastal areas. The using of a coupled model system reveals that the newly introduced wave effects are important for the drift-model performance, especially during extremes. Those effects cannot be neglected by search and rescue, oil-spill, transport of biological material, or larva drift modelling.
International Nuclear Information System (INIS)
Dimier, A.; Michau, N.; Montarnal, Ph.; Corrihons, F.
2003-01-01
Safety studies in a subsurface environment and in an underground waste disposal necessitate numerical tools for reactive transport modelling. In these systems, hydrogeological and chemical processes are closely related and their interdependence must be analysed to study migration of species. We will illustrate here the capacities of the Alliances tool to simulate such a phenomenology by studying the evolution of a clay/cement interface over time. The goal being defined, the two main employed software to build up a multidimensional tool have been chosen, namely PhreeqC and Chess for chemistry. A common model has been developed whose aim is to allow models comparison while switching between the chemistry tools. For transport, Castem and Mt3d-99 have been introduced with the same philosophy of structure. It is worth noting that other tools could be introduced, the only requirement being to satisfy the specific data-model and building up the appropriate methods. Qualification cases have been built up to define the platform application field. It has been defined with one and two dimensional cases enabling a comparison with analytic solutions or an intercomparison with other reactive transport codes. To illustrate this in the chemistry coupling field, we focus on a clay cement interface with an ion exchange linked to the Ca-montmorillonite. This case has been defined at ANDRA to be used as a reference test case for chemistry coupling validation. Results show a good agreement between platform results and whose of PhreeqC with its own internal coupling. The clay/cement interface is reproduced with the same accuracy
Investigating conceptual models for physical property couplings in solid solution models of cement
International Nuclear Information System (INIS)
Benbow, Steven; Watson, Claire; Savage, David
2005-11-01
The long-term behaviour of cementitious engineered barriers is an important process to consider when modelling the migration of radionuclides from a geological repository for nuclear waste. The modelling of cement is complicated by the fact that the cement is dominated by the behaviour of calcium silicate hydrate (CSH) gel which is a complex solid exhibiting incongruent dissolution behaviour. In this report, we have demonstrated the implementation of a solid-solution CSH gel model within a geochemical transport modelling framework using the Raiden computer code to investigate cement/concrete-groundwater interactions. The modelling conducted here shows that it is possible to couple various conceptual models for the evolution of physical properties of concrete with a solid solution model for cement degradation in a fully coupled geochemical transport model to describe the interaction of cement/concrete engineered barriers with groundwater. The results show that changes to the conceptual models and flow rates can give rise to very different evolutions. Most simulations were carried out at a reduced 'experimental' scale rather than full repository scale. The work has shown the possibility to investigate also the changing physical properties of degrading cement. To further develop the model more emphasis is needed on kinetics and the detailed development of a nearly clogged pore space. Modelling of the full repository scale could be another way forward to understand the behaviour of degrading concrete. A general conclusion is that the combined effects of chemical evolution and physical degradation should be analysed in performance assessments of cementitious repositories. Moreover, the project results will be used as one basis in coming reviews of SKB's safety assessments of repositories for spent fuel and low-and intermediate level waste
Investigating conceptual models for physical property couplings in solid solution models of cement
Energy Technology Data Exchange (ETDEWEB)
Benbow, Steven; Watson, Claire; Savage, David [Quintesssa Ltd., Henley-on-Thames (United Kingdom)
2005-11-15
The long-term behaviour of cementitious engineered barriers is an important process to consider when modelling the migration of radionuclides from a geological repository for nuclear waste. The modelling of cement is complicated by the fact that the cement is dominated by the behaviour of calcium silicate hydrate (CSH) gel which is a complex solid exhibiting incongruent dissolution behaviour. In this report, we have demonstrated the implementation of a solid-solution CSH gel model within a geochemical transport modelling framework using the Raiden computer code to investigate cement/concrete-groundwater interactions. The modelling conducted here shows that it is possible to couple various conceptual models for the evolution of physical properties of concrete with a solid solution model for cement degradation in a fully coupled geochemical transport model to describe the interaction of cement/concrete engineered barriers with groundwater. The results show that changes to the conceptual models and flow rates can give rise to very different evolutions. Most simulations were carried out at a reduced 'experimental' scale rather than full repository scale. The work has shown the possibility to investigate also the changing physical properties of degrading cement. To further develop the model more emphasis is needed on kinetics and the detailed development of a nearly clogged pore space. Modelling of the full repository scale could be another way forward to understand the behaviour of degrading concrete. A general conclusion is that the combined effects of chemical evolution and physical degradation should be analysed in performance assessments of cementitious repositories. Moreover, the project results will be used as one basis in coming reviews of SKB's safety assessments of repositories for spent fuel and low-and intermediate level waste.
Uncertainty associated with selected environmental transport models
International Nuclear Information System (INIS)
Little, C.A.; Miller, C.W.
1979-11-01
A description is given of the capabilities of several models to predict accurately either pollutant concentrations in environmental media or radiological dose to human organs. The models are discussed in three sections: aquatic or surface water transport models, atmospheric transport models, and terrestrial and aquatic food chain models. Using data published primarily by model users, model predictions are compared to observations. This procedure is infeasible for food chain models and, therefore, the uncertainty embodied in the models input parameters, rather than the model output, is estimated. Aquatic transport models are divided into one-dimensional, longitudinal-vertical, and longitudinal-horizontal models. Several conclusions were made about the ability of the Gaussian plume atmospheric dispersion model to predict accurately downwind air concentrations from releases under several sets of conditions. It is concluded that no validation study has been conducted to test the predictions of either aquatic or terrestrial food chain models. Using the aquatic pathway from water to fish to an adult for 137 Cs as an example, a 95% one-tailed confidence limit interval for the predicted exposure is calculated by examining the distributions of the input parameters. Such an interval is found to be 16 times the value of the median exposure. A similar one-tailed limit for the air-grass-cow-milk-thyroid for 131 I and infants was 5.6 times the median dose. Of the three model types discussed in this report,the aquatic transport models appear to do the best job of predicting observed concentrations. However, this conclusion is based on many fewer aquatic validation data than were availaable for atmospheric model validation
Tinamit: Making coupled system dynamics models accessible to stakeholders
Malard, Julien; Inam Baig, Azhar; Rojas Díaz, Marcela; Hassanzadeh, Elmira; Adamowski, Jan; Tuy, Héctor; Melgar-Quiñonez, Hugo
2017-04-01
Model coupling is increasingly used as a method of combining the best of two models when representing socio-environmental systems, though barriers to successful model adoption by stakeholders are particularly present with the use of coupled models, due to their high complexity and typically low implementation flexibility. Coupled system dynamics - physically-based modelling is a promising method to improve stakeholder participation in environmental modelling while retaining a high level of complexity for physical process representation, as the system dynamics components are readily understandable and can be built by stakeholders themselves. However, this method is not without limitations in practice, including 1) inflexible and complicated coupling methods, 2) difficult model maintenance after the end of the project, and 3) a wide variety of end-user cultures and languages. We have developed the open-source Python-language software tool Tinamit to overcome some of these limitations to the adoption of stakeholder-based coupled system dynamics - physically-based modelling. The software is unique in 1) its inclusion of both a graphical user interface (GUI) and a library of available commands (API) that allow users with little or no coding abilities to rapidly, effectively, and flexibly couple models, 2) its multilingual support for the GUI, allowing users to couple models in their preferred language (and to add new languages as necessary for their community work), and 3) its modular structure allowing for very easy model coupling and modification without the direct use of code, and to which programming-savvy users can easily add support for new types of physically-based models. We discuss how the use of Tinamit for model coupling can greatly increase the accessibility of coupled models to stakeholders, using an example of a stakeholder-built system dynamics model of soil salinity issues in Pakistan coupled with the physically-based soil salinity and water flow model
Transport properties of a Kondo dot with a larger side-coupled noninteracting quantum dot
International Nuclear Information System (INIS)
Liu, Y S; Fan, X H; Xia, Y J; Yang, X F
2008-01-01
We investigate theoretically linear and nonlinear quantum transport through a smaller quantum dot in a Kondo regime connected to two leads in the presence of a larger side-coupled noninteracting quantum dot, without tunneling coupling to the leads. To do this we employ the slave boson mean field theory with the help of the Keldysh Green's function at zero temperature. The numerical results show that the Kondo conductance peak may develop multiple resonance peaks and multiple zero points in the conductance spectrum owing to constructive and destructive quantum interference effects when the energy levels of the large side-coupled noninteracting dot are located in the vicinity of the Fermi level in the leads. As the coupling strength between two quantum dots increases, the tunneling current through the quantum device as a function of gate voltage applied across the two leads is suppressed. The spin-dependent transport properties of two parallel coupled quantum dots connected to two ferromagnetic leads are also investigated. The numerical results show that, for the parallel configuration, the spin current or linear spin differential conductance are enhanced when the polarization strength in the two leads is increased
Consistency between 2D-3D Sediment Transport models
Villaret, Catherine; Jodeau, Magali
2017-04-01
Sediment transport models have been developed and applied by the engineering community to estimate transport rates and morphodynamic bed evolutions in river flows, coastal and estuarine conditions. Environmental modelling systems like the open-source Telemac modelling system include a hierarchy of models from 1D (Mascaret), 2D (Telemac-2D/Sisyphe) and 3D (Telemac-3D/Sedi-3D) and include a wide range of processes to represent sediment flow interactions under more and more complex situations (cohesive, non-cohesive and mixed sediment). Despite some tremendous progresses in the numerical techniques and computing resources, the quality/accuracy of model results mainly depend on the numerous choices and skills of the modeler. In complex situations involving stratification effects, complex geometry, recirculating flows… 2D model assumptions are no longer valid. A full 3D turbulent flow model is then required in order to capture the vertical mixing processes and to represent accurately the coupled flow/sediment distribution. However a number of theoretical and numerical difficulties arise when dealing with sediment transport modelling in 3D which will be high-lighted : (1) Dependency of model results to the vertical grid refinement and choice of boundary conditions and numerical scheme (2) The choice of turbulence model determines also the sediment vertical distribution which is governed by a balance between the downward settling term and upward turbulent diffusion. (3) The use of different numerical schemes for both hydrodynamics (mean and turbulent flow) and sediment transport modelling can lead to some inconsistency including a mismatch in the definition of numerical cells and definition of boundary conditions. We discuss here those present issues and present some detailed comparison between 2D and 3D simulations on a set of validation test cases which are available in the Telemac 7.2 release using both cohesive and non-cohesive sediments.
Real time model for public transportation management
Directory of Open Access Journals (Sweden)
Ireneusz Celiński
2014-03-01
Full Text Available Background: The article outlines managing a public transportation fleet in the dynamic aspect. There are currently many technical possibilities of identifying demand in the transportation network. It is also possible to indicate legitimate basis of estimating and steering demand. The article describes a general public transportation fleet management concept based on balancing demand and supply. Material and methods: The presented method utilizes a matrix description of demand for transportation based on telemetric and telecommunication data. Emphasis was placed mainly on a general concept and not the manner in which data was collected by other researchers. Results: The above model gave results in the form of a system for managing a fleet in real-time. The objective of the system is also to optimally utilize means of transportation at the disposal of service providers. Conclusions: The presented concept enables a new perspective on managing public transportation fleets. In case of implementation, the project would facilitate, among others, designing dynamic timetables, updated based on observed demand, and even designing dynamic points of access to public transportation lines. Further research should encompass so-called rerouting based on dynamic measurements of the characteristics of the transportation system.
Coupled ion binding and structural transitions along the transport cycle of glutamate transporters
Verdon, Grégory; Oh, SeCheol; Serio, Ryan N; Boudker, Olga
2014-01-01
eLife digest Molecules of glutamate can carry messages between cells in the brain, and these signals are essential for thought and memory. Glutamate molecules can also act as signals to build new connections between brain cells and to prune away unnecessary ones. However, too much glutamate outside of the cells kills the brain tissue and can lead to devastating brain diseases. In a healthy brain, special pumps called glutamate transporters move these molecules back into the brain cells, where...
Curtis, Gary P.; Lu, Dan; Ye, Ming
2015-01-01
While Bayesian model averaging (BMA) has been widely used in groundwater modeling, it is infrequently applied to groundwater reactive transport modeling because of multiple sources of uncertainty in the coupled hydrogeochemical processes and because of the long execution time of each model run. To resolve these problems, this study analyzed different levels of uncertainty in a hierarchical way, and used the maximum likelihood version of BMA, i.e., MLBMA, to improve the computational efficiency. This study demonstrates the applicability of MLBMA to groundwater reactive transport modeling in a synthetic case in which twenty-seven reactive transport models were designed to predict the reactive transport of hexavalent uranium (U(VI)) based on observations at a former uranium mill site near Naturita, CO. These reactive transport models contain three uncertain model components, i.e., parameterization of hydraulic conductivity, configuration of model boundary, and surface complexation reactions that simulate U(VI) adsorption. These uncertain model components were aggregated into the alternative models by integrating a hierarchical structure into MLBMA. The modeling results of the individual models and MLBMA were analyzed to investigate their predictive performance. The predictive logscore results show that MLBMA generally outperforms the best model, suggesting that using MLBMA is a sound strategy to achieve more robust model predictions relative to a single model. MLBMA works best when the alternative models are structurally distinct and have diverse model predictions. When correlation in model structure exists, two strategies were used to improve predictive performance by retaining structurally distinct models or assigning smaller prior model probabilities to correlated models. Since the synthetic models were designed using data from the Naturita site, the results of this study are expected to provide guidance for real-world modeling. Limitations of applying MLBMA to the
Tripathi, Dharmendra; Anwar Bég, O
2013-11-01
Magnetic fields are increasingly being utilized in endoscopy and gastric transport control. In this regard, the present study investigates the influence of a transverse magnetic field in the transient peristaltic rheological transport. An electrically-conducting couple stress non-Newtonian model is employed to accurately simulate physiological fluids in peristaltic flow through a sinusoidally contracting channel of finite length. This model is designed for computing the intra-bolus oesophageal and intestinal pressures during the movement of food bolus in the digestive system under magneto-hydro-dynamic effects. Long wavelength and low Reynolds number approximations have been employed to reduce the governing equations from nonlinear to linear form, this being a valid approach for creeping flows which characterizes physiological dynamics. Analytical approximate solutions for axial velocity, transverse velocity, pressure gradient, local wall shear stress and volumetric flow rate are obtained for the non-dimensional conservation equations subject to appropriate boundary conditions. The effects of couple stress parameter and transverse magnetic field on the velocity profile, pressure distribution, local wall shear stress and the averaged flow rate are discussed with the aid of computational results. The comparative study of non-integral and integral number of waves propagating along the finite length channel is also presented. Magnetic field and non-Newtonian properties are found to strongly influence peristaltic transport. Copyright © 2013 Elsevier Inc. All rights reserved.
Li, Yuanchang
2016-01-01
It is generally believed that the inter-edge coupling destroys the quantum spin Hall (QSH) effect along with the gap opening at the Dirac points. Using first-principles calculations, we find that the quantized edge transport persists in the presence of inter-edge coupling in Ta intercalated epitaxial graphene on SiC(0001), being a QSH insulator with the non-trivial gap of 81 meV. In this case, the band is characterized by two perfect Dirac cones with different Fermi velocities, yet only one m...
Transport properties site descriptive model. Guidelines for evaluation and modelling
International Nuclear Information System (INIS)
Berglund, Sten; Selroos, Jan-Olof
2004-04-01
This report describes a strategy for the development of Transport Properties Site Descriptive Models within the SKB Site Investigation programme. Similar reports have been produced for the other disciplines in the site descriptive modelling (Geology, Hydrogeology, Hydrogeochemistry, Rock mechanics, Thermal properties, and Surface ecosystems). These reports are intended to guide the site descriptive modelling, but also to provide the authorities with an overview of modelling work that will be performed. The site descriptive modelling of transport properties is presented in this report and in the associated 'Strategy for the use of laboratory methods in the site investigations programme for the transport properties of the rock', which describes laboratory measurements and data evaluations. Specifically, the objectives of the present report are to: Present a description that gives an overview of the strategy for developing Site Descriptive Models, and which sets the transport modelling into this general context. Provide a structure for developing Transport Properties Site Descriptive Models that facilitates efficient modelling and comparisons between different sites. Provide guidelines on specific modelling issues where methodological consistency is judged to be of special importance, or where there is no general consensus on the modelling approach. The objectives of the site descriptive modelling process and the resulting Transport Properties Site Descriptive Models are to: Provide transport parameters for Safety Assessment. Describe the geoscientific basis for the transport model, including the qualitative and quantitative data that are of importance for the assessment of uncertainties and confidence in the transport description, and for the understanding of the processes at the sites. Provide transport parameters for use within other discipline-specific programmes. Contribute to the integrated evaluation of the investigated sites. The site descriptive modelling of
Thermal model of spent fuel transport cask
International Nuclear Information System (INIS)
Ahmed, E.E.M.; Rahman, F.A.; Sultan, G.F.; Khalil, E.E.
1996-01-01
The investigation provides a theoretical model to represent the thermal behaviour of the spent fuel elements when transported in a dry shipping cask under normal transport conditions. The heat transfer process in the spent fuel elements and within the cask are modeled which include the radiant heat transfer within the cask and the heat transfer by thermal conduction within the spent fuel element. The model considers the net radiant method for radiant heat transfer process from the inner most heated element to the surrounding spent elements. The heat conduction through fuel interior, fuel-clad interface and on clad surface are also presented. (author) 6 figs., 9 refs
Radionuclide Transport Models Under Ambient Conditions
Energy Technology Data Exchange (ETDEWEB)
G. Moridis; Q. Hu
2001-12-20
The purpose of Revision 00 of this Analysis/Model Report (AMR) is to evaluate (by means of 2-D semianalytical and 3-D numerical models) the transport of radioactive solutes and colloids in the unsaturated zone (UZ) under ambient conditions from the potential repository horizon to the water table at Yucca Mountain (YM), Nevada.
Radionuclide Transport Models Under Ambient Conditions
International Nuclear Information System (INIS)
Moridis, G.; Hu, Q.
2001-01-01
The purpose of Revision 00 of this Analysis/Model Report (AMR) is to evaluate (by means of 2-D semianalytical and 3-D numerical models) the transport of radioactive solutes and colloids in the unsaturated zone (UZ) under ambient conditions from the potential repository horizon to the water table at Yucca Mountain (YM), Nevada
Regional transport model of atmospheric sulfates
International Nuclear Information System (INIS)
Rao, K.S.; Thomson, I.; Egan, B.A.
1977-01-01
As part of the Sulfate Regional Experiment (SURE) Design Project, a regional transport model of atmospheric sulfates has been developed. This quasi-Lagrangian three-dimensional grid numerical model uses a detailed SO 2 emission inventory of major anthropogenic sources in the Eastern U.S. region, and observed meteorological data during an episode as inputs. The model accounts for advective transport and turbulent diffusion of the pollutants. The chemical transformation of SO 2 and SO 4 /sup =/ and the deposition of the species at the earth's surface are assumed to be linear processes at specified constant rates. The numerical model can predict the daily average concentrations of SO 2 and SO 4 /sup =/ at all receptor locations in the grid region during the episode. Because of the spatial resolution of the grid, this model is particularly suited to investigate the effect of tall stacks in reducing the ambient concentration levels of sulfur pollutants. This paper presents the formulations and assumptions of the regional sulfate transport model. The model inputs and results are discussed. Isopleths of predicted SO 2 and SO 4 /sup =/ concentrations are compared with the observed ground level values. The bulk of the information in this paper is directed to air pollution meteorologists and environmental engineers interested in the atmospheric transport modeling studies of sulfur oxide pollutants
Commercial Consolidation Model Applied to Transport Infrastructure
Energy Technology Data Exchange (ETDEWEB)
Guilherme de Aragão, J.J.; Santos Fontes Pereira, L. dos; Yamashita, Y.
2016-07-01
Since the 1990s, transport concessions, including public-private partnerships (PPPs), have been increasingly adopted by governments as an alternative for financing and operations in public investments, especially in transport infrastructure. The advantage pointed out by proponents of these models lies in merging the expertise and capital of the private sector to the public interest. Several arrangements are possible and have been employed in different cases. After the duration of the first PPP contracts in transportation, many authors have analyzed the success and failure factors of partnerships. The occurrence of failures in some stages of the process can greatly encumber the public administration, incurring losses to the fiscal responsibility of the competent bodies. This article aims to propose a new commercial consolidation model applied to transport infrastructure to ensure fiscal sustainability and overcome the weaknesses of current models. Initially, a systematic review of the literature covering studies on transport concessions between 1990 and 2015 is offered, where the different approaches between various countries are compared and the critical success factors indicated in the studies are identified. In the subsequent part of the paper, an approach for the commercial consolidation of the infrastructure concessions is presented, where the concessionary is paid following a finalistic performance model, which includes the overall fiscal balance of regional growth. Finally, the papers analyses the usefulness of the model in coping with the critical success factors explained before. (Author)
Radionuclide Transport Models Under Ambient Conditions
Energy Technology Data Exchange (ETDEWEB)
G. Moridis; Q. Hu
2000-03-12
The purpose of this Analysis/Model Report (AMR) is to evaluate (by means of 2-D semianalytical and 3-D numerical models) the transport of radioactive solutes and colloids in the unsaturated zone (UZ) under ambient conditions from the potential repository horizon to the water table at Yucca Mountain (YM), Nevada. This is in accordance with the ''AMR Development Plan U0060, Radionuclide Transport Models Under Ambient Conditions'' (CRWMS M and O 1999a). This AMR supports the UZ Flow and Transport Process Model Report (PMR). This AMR documents the UZ Radionuclide Transport Model (RTM). This model considers: the transport of radionuclides through fractured tuffs; the effects of changes in the intensity and configuration of fracturing from hydrogeologic unit to unit; colloid transport; physical and retardation processes and the effects of perched water. In this AMR they document the capabilities of the UZ RTM, which can describe flow (saturated and/or unsaturated) and transport, and accounts for (a) advection, (b) molecular diffusion, (c) hydrodynamic dispersion (with full 3-D tensorial representation), (d) kinetic or equilibrium physical and/or chemical sorption (linear, Langmuir, Freundlich or combined), (e) first-order linear chemical reaction, (f) radioactive decay and tracking of daughters, (g) colloid filtration (equilibrium, kinetic or combined), and (h) colloid-assisted solute transport. Simulations of transport of radioactive solutes and colloids (incorporating the processes described above) from the repository horizon to the water table are performed to support model development and support studies for Performance Assessment (PA). The input files for these simulations include transport parameters obtained from other AMRs (i.e., CRWMS M and O 1999d, e, f, g, h; 2000a, b, c, d). When not available, the parameter values used are obtained from the literature. The results of the simulations are used to evaluate the transport of radioactive
Radionuclide Transport Models Under Ambient Conditions
International Nuclear Information System (INIS)
Moridis, G.; Hu, Q.
2000-01-01
The purpose of this Analysis/Model Report (AMR) is to evaluate (by means of 2-D semianalytical and 3-D numerical models) the transport of radioactive solutes and colloids in the unsaturated zone (UZ) under ambient conditions from the potential repository horizon to the water table at Yucca Mountain (YM), Nevada. This is in accordance with the ''AMR Development Plan U0060, Radionuclide Transport Models Under Ambient Conditions'' (CRWMS M and O 1999a). This AMR supports the UZ Flow and Transport Process Model Report (PMR). This AMR documents the UZ Radionuclide Transport Model (RTM). This model considers: the transport of radionuclides through fractured tuffs; the effects of changes in the intensity and configuration of fracturing from hydrogeologic unit to unit; colloid transport; physical and retardation processes and the effects of perched water. In this AMR they document the capabilities of the UZ RTM, which can describe flow (saturated and/or unsaturated) and transport, and accounts for (a) advection, (b) molecular diffusion, (c) hydrodynamic dispersion (with full 3-D tensorial representation), (d) kinetic or equilibrium physical and/or chemical sorption (linear, Langmuir, Freundlich or combined), (e) first-order linear chemical reaction, (f) radioactive decay and tracking of daughters, (g) colloid filtration (equilibrium, kinetic or combined), and (h) colloid-assisted solute transport. Simulations of transport of radioactive solutes and colloids (incorporating the processes described above) from the repository horizon to the water table are performed to support model development and support studies for Performance Assessment (PA). The input files for these simulations include transport parameters obtained from other AMRs (i.e., CRWMS M and O 1999d, e, f, g, h; 2000a, b, c, d). When not available, the parameter values used are obtained from the literature. The results of the simulations are used to evaluate the transport of radioactive solutes and colloids, and
RELAP5/MOD3 code coupling model
International Nuclear Information System (INIS)
Martin, R.P.; Johnsen, G.W.
1994-01-01
A new capability has been incorporated into RELAP5/MOD3 that enables the coupling of RELAP5/MOD3 to other computer codes. The new capability has been designed to support analysis of the new advanced reactor concepts. Its user features rely solely on new RELAP5 open-quotes styledclose quotes input and the Parallel Virtual Machine (PVM) software, which facilitates process management and distributed communication of multiprocess problems. RELAP5/MOD3 manages the input processing, communication instruction, process synchronization, and its own send and receive data processing. The flexible capability requires that an explicit coupling be established, which updates boundary conditions at discrete time intervals. Two test cases are presented that demonstrate the functionality, applicability, and issues involving use of this capability
Interfacial Thermal Transport via One-Dimensional Atomic Junction Model
Directory of Open Access Journals (Sweden)
Guohuan Xiong
2018-03-01
Full Text Available In modern information technology, as integration density increases rapidly and the dimension of materials reduces to nanoscale, interfacial thermal transport (ITT has attracted widespread attention of scientists. This review introduces the latest theoretical development in ITT through one-dimensional (1D atomic junction model to address the thermal transport across an interface. With full consideration of the atomic structures in interfaces, people can apply the 1D atomic junction model to investigate many properties of ITT, such as interfacial (Kapitza resistance, nonlinear interface, interfacial rectification, and phonon interference, and so on. For the ballistic ITT, both the scattering boundary method (SBM and the non-equilibrium Green’s function (NEGF method can be applied, which are exact since atomic details of actual interfaces are considered. For interfacial coupling case, explicit analytical expression of transmission coefficient can be obtained and it is found that the thermal conductance maximizes at certain interfacial coupling (harmonic mean of the spring constants of the two leads and the transmission coefficient is not a monotonic decreasing function of phonon frequency. With nonlinear interaction—phonon–phonon interaction or electron–phonon interaction at interface, the NEGF method provides an efficient way to study the ITT. It is found that at weak linear interfacial coupling, the nonlinearity can improve the ITT, but it depresses the ITT in the case of strong-linear coupling. In addition, the nonlinear interfacial coupling can induce thermal rectification effect. For interfacial materials case which can be simulated by a two-junction atomic chain, phonons show interference effect, and an optimized thermal coupler can be obtained by tuning its spring constant and atomic mass.
Energy Conservation Tests of a Coupled Kinetic-kinetic Plasma-neutral Transport Code
Energy Technology Data Exchange (ETDEWEB)
Stotler, D. P.; Chang, C. S.; Ku, S. H.; Lang, J.; Park, G.
2012-08-29
A Monte Carlo neutral transport routine, based on DEGAS2, has been coupled to the guiding center ion-electron-neutral neoclassical PIC code XGC0 to provide a realistic treatment of neutral atoms and molecules in the tokamak edge plasma. The DEGAS2 routine allows detailed atomic physics and plasma-material interaction processes to be incorporated into these simulations. The spatial pro le of the neutral particle source used in the DEGAS2 routine is determined from the uxes of XGC0 ions to the material surfaces. The kinetic-kinetic plasma-neutral transport capability is demonstrated with example pedestal fueling simulations.
Yu, Minghao; Kihara, Hisashi; Abe, Ken-ichi; Takahashi, Yusuke
2015-06-01
A relatively simple method for calculating accurately the third-order electron transport properties of nitrogen and air thermal plasmas is presented. The electron transport properties, such as the electrical conductivity and the electron thermal conductivity, were computed with the best and latest available collision cross-section data in the temperature and pressure ranges of T = 300 - 15000 K and p = 0.01 - 1.0 atm, respectively. The results obtained under the atmospheric pressure condition showed good agreements with the experimental and the high-accuracy theoretical results. The presently-introduced method has good application potential in numerical simulations of nitrogen and air inductively-coupled plasmas.
International Nuclear Information System (INIS)
Chen, Xue; Xia, Xin-Lin; Liu, Hua; Li, Yang; Liu, Bo
2016-01-01
Highlights: • A model coupling solar radiation transport and internal heat transfer is developed. • Two other treatment approaches for the concentrated solar radiation are compared. • Porous parameters significantly affect the distribution of absorbed solar radiation. • The TBC approach overestimates the solid temperature with a deviation up to 76.4%. • The CIR approach provides acceptable temperature field with deviation less than 3.4%. - Abstract: Volumetric receivers have become a promising technology for the solar thermal conversion. The absorption of concentrated solar radiation and the heat transfer to the working fluid are the two dominant processes. To effectively investigate the thermal performance of receiver, a numerical model coupling the solar radiation transport and the internal heat transfer is presented. Solar radiation transport from the dish concentrator to the interior of receiver is simulated with the Monte Carlo ray tracing method. Combining the distribution of absorbed solar energy in the receiver, the local thermal non-equilibrium model with P1 approximation is used to solve the internal heat transfer. Two other treatment approaches for the concentrated solar radiation are compared. One considers the solar radiation on the front surface of receiver as thermal boundary condition (TBC) and the other as a collimated incident radiation (CIR) beam. The results show that the porosity and mean cell size have a great effect on the distribution of absorbed solar radiation. Compared with the coupling approach, the TBC approach overestimates the solid temperature near the front surface with a deviation up to 76.4%, while the CIR approach provides acceptable temperature field with a deviation less than 3.4%. In addition, the fluid and solid temperatures both decrease as the slope error of concentrator increases.
Coupling of the Models of Human Physiology and Thermal Comfort
Pokorny, J.; Jicha, M.
2013-04-01
A coupled model of human physiology and thermal comfort was developed in Dymola/Modelica. A coupling combines a modified Tanabe model of human physiology and thermal comfort model developed by Zhang. The Coupled model allows predicting the thermal sensation and comfort of both local and overall from local boundary conditions representing ambient and personal factors. The aim of this study was to compare prediction of the Coupled model with the Fiala model prediction and experimental data. Validation data were taken from the literature, mainly from the validation manual of software Theseus-FE [1]. In the paper validation of the model for very light physical activities (1 met) indoor environment with temperatures from 12 °C up to 48 °C is presented. The Coupled model predicts mean skin temperature for cold, neutral and warm environment well. However prediction of core temperature in cold environment is inaccurate and very affected by ambient temperature. Evaluation of thermal comfort in warm environment is supplemented by skin wettedness prediction. The Coupled model is designed for non-uniform and transient environmental conditions; it is also suitable simulation of thermal comfort in vehicles cabins. The usage of the model is limited for very light physical activities up to 1.2 met only.
Coupling of the Models of Human Physiology and Thermal Comfort
Directory of Open Access Journals (Sweden)
Jicha M.
2013-04-01
Full Text Available A coupled model of human physiology and thermal comfort was developed in Dymola/Modelica. A coupling combines a modified Tanabe model of human physiology and thermal comfort model developed by Zhang. The Coupled model allows predicting the thermal sensation and comfort of both local and overall from local boundary conditions representing ambient and personal factors. The aim of this study was to compare prediction of the Coupled model with the Fiala model prediction and experimental data. Validation data were taken from the literature, mainly from the validation manual of software Theseus–FE [1]. In the paper validation of the model for very light physical activities (1 met indoor environment with temperatures from 12 °C up to 48 °C is presented. The Coupled model predicts mean skin temperature for cold, neutral and warm environment well. However prediction of core temperature in cold environment is inaccurate and very affected by ambient temperature. Evaluation of thermal comfort in warm environment is supplemented by skin wettedness prediction. The Coupled model is designed for non-uniform and transient environmental conditions; it is also suitable simulation of thermal comfort in vehicles cabins. The usage of the model is limited for very light physical activities up to 1.2 met only.
The coupling of Poisson sigma models to topological backgrounds
Energy Technology Data Exchange (ETDEWEB)
Rosa, Dario [School of Physics, Korea Institute for Advanced Study,Seoul 02455 (Korea, Republic of)
2016-12-13
We extend the coupling to the topological backgrounds, recently worked out for the 2-dimensional BF-model, to the most general Poisson sigma models. The coupling involves the choice of a Casimir function on the target manifold and modifies the BRST transformations. This in turn induces a change in the BRST cohomology of the resulting theory. The observables of the coupled theory are analyzed and their geometrical interpretation is given. We finally couple the theory to 2-dimensional topological gravity: this is the first step to study a topological string theory in propagation on a Poisson manifold. As an application, we show that the gauge-fixed vectorial supersymmetry of the Poisson sigma models has a natural explanation in terms of the theory coupled to topological gravity.
ZZ ENDLIB, Coupled Electron and Photon Transport Library in ENDL Format
International Nuclear Information System (INIS)
2002-01-01
Description of program or function: The LLNL Evaluated Nuclear Data Library has existed since 1958 in a succession of forms and formats. The present form is as a machine-independent character file format and contains data for the evaluated atomic relaxation data library (EADL), the evaluated photon interaction data library (EPDL), and the evaluated electron interaction data library (EEDL). The purpose of these libraries is to furnish data for coupled electron-photon transport calculations. In order to perform coupled photon-electron transport calculations, all three libraries are required. The UCRL-ID-117796 report included in the documentation for this package provides information on the contents and formats for all three libraries, which are included in this package. All of these libraries span atomic numbers, Z, from 1 to 100. Additionally the electron and photon interaction libraries cover the incident particle energy range from 10 eV to 100 GeV
Hydrogen recycle modeling in transport codes
International Nuclear Information System (INIS)
Howe, H.C.
1979-01-01
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
GEOS-5 Chemistry Transport Model User's Guide
Kouatchou, J.; Molod, A.; Nielsen, J. E.; Auer, B.; Putman, W.; Clune, T.
2015-01-01
The Goddard Earth Observing System version 5 (GEOS-5) General Circulation Model (GCM) makes use of the Earth System Modeling Framework (ESMF) to enable model configurations with many functions. One of the options of the GEOS-5 GCM is the GEOS-5 Chemistry Transport Model (GEOS-5 CTM), which is an offline simulation of chemistry and constituent transport driven by a specified meteorology and other model output fields. This document describes the basic components of the GEOS-5 CTM, and is a user's guide on to how to obtain and run simulations on the NCCS Discover platform. In addition, we provide information on how to change the model configuration input files to meet users' needs.
Unification of gauge couplings in radiative neutrino mass models
DEFF Research Database (Denmark)
Hagedorn, Claudia; Ohlsson, Tommy; Riad, Stella
2016-01-01
We investigate the possibility of gauge coupling unification in various radiative neutrino mass models, which generate neutrino masses at one- and/or two-loop level. Renormalization group running of gauge couplings is performed analytically and numerically at one- and two-loop order, respectively...
Fluid transportation mechanisms by a coupled system of elastic membranes and magnetic fluids
International Nuclear Information System (INIS)
Ido, Y.; Tanaka, K.; Sugiura, Y.
2002-01-01
The basic properties of the fluid transportation mechanism that is produced by the coupled waves propagating along a thin elastic membrane covering a magnetic fluid layer in a shallow and long rectangular vessel are investigated. It is shown that the progressive magnetic field induced by the rectangular pulses generates sinusoidal vibration of the displacement of elastic membrane and makes the system work more efficiently than the magnetic field induced by the pulse-width-modulation method
Lolkema, Juke S.; Robillard, George T.
The bacterial phosphotransferase systems are believed to catalyze the concomitant transport and phosphorylation of hexoses and hexitols. The transport is from the outside to the inside of the cell. An absolute coupling between transport and phosphorylation has however been questioned in the
Multiphysical modelling of fluid transport through osteo-articular media
Directory of Open Access Journals (Sweden)
Thibault Lemaire
2010-03-01
Full Text Available In this study, a multiphysical description of fluid transport through osteo-articular porous media is presented. Adapted from the model of Moyne and Murad, which is intended to describe clayey materials behaviour, this multiscale modelling allows for the derivation of the macroscopic response of the tissue from microscopical information. First the model is described. At the pore scale, electrohydrodynamics equations governing the electrolyte movement are coupled with local electrostatics (Gauss-Poisson equation, and ionic transport equations. Using a change of variables and an asymptotic expansion method, the macroscopic description is carried out. Results of this model are used to show the importance of couplings effects on the mechanotransduction of compact bone remodelling.Neste estudo uma descrição multifísica do transporte de fluidos em meios porosos osteo articulares é apresentada. Adaptado a partir do modelo de Moyne e Murad proposto para descrever o comportamento de materiais argilosos a modelagem multiescala permite a derivação da resposta macroscópica do tecido a partir da informação microscópica. Na primeira parte o modelo é apresentado. Na escala do poro as equações da eletro-hidrodinâmica governantes do movimento dos eletrolitos são acopladas com a eletrostática local (equação de Gauss-Poisson e as equações de transporte iônico. Usando uma mudança de variáveis e o método de expansão assintótica a derivação macroscópica é conduzida. Resultados do modelo proposto são usados para salientar a importância dos efeitos de acoplamento sobre a transdução mecânica da remodelagem de ossos compactados.
Modelling Transition Towards Sustainable Transportation Sector
DEFF Research Database (Denmark)
Dominkovic, Dominik Franjo; Bačeković, I.; Mýrdal, Jón Steinar Garðarsson
2016-01-01
two energy sectors. In order to deal with the raised issue, authors of this paper developed amethodology for calculation of the transition towards sustainable transport sector, focusing on thesolutions that are already available. Furthermore, as a part of the model, a detailed mapping ofresources......In a transition towards 100% renewable energy system, transportation sector is rarely dealt withusing the holistic approach and measuring its impact on the whole energy system. Furthermore, assolutions for power and heat sectors are clearer, it is a tendency of the researchers to focus on thelatter...... needed has been carried out for each of the alternatives. It was shown that theelectrification of the transportation sector is a crucial point in transition, while for the transportmodes that cannot be electrified, or shifted to different transportation modes, four alternatives weredefined: synthetic...
Energy Technology Data Exchange (ETDEWEB)
Brogi, Bharat Bhushan, E-mail: brogi-221179@yahoo.in; Ahluwalia, P. K. [Department of Physics, Himachal Pradesh University, Shimla-171005 (India); Chand, Shyam [University Institute of Information Technology, H.P. University Shimla-171005 (India)
2015-06-24
Theoretical study of the Coulomb blockade effect on transport properties (Transmission Probability and I-V characteristics) for varied configuration of coupled quantum dot system has been studied by using Non Equilibrium Green Function(NEGF) formalism and Equation of Motion(EOM) method in the presence of magnetic flux. The self consistent approach and intra-dot Coulomb interaction is being taken into account. As the key parameters of the coupled quantum dot system such as dot-lead coupling, inter-dot tunneling and magnetic flux threading through the system can be tuned, the effect of asymmetry parameter and magnetic flux on this tuning is being explored in Coulomb blockade regime. The presence of the Coulomb blockade due to on-dot Coulomb interaction decreases the width of transmission peak at energy level ε + U and by adjusting the magnetic flux the swapping effect in the Fano peaks in asymmetric and symmetric parallel configuration sustains despite strong Coulomb blockade effect.
Energy Technology Data Exchange (ETDEWEB)
Gleicher, Frederick N.; Williamson, Richard L.; Ortensi, Javier; Wang, Yaqi; Spencer, Benjamin W.; Novascone, Stephen R.; Hales, Jason D.; Martineau, Richard C.
2014-10-01
The MOOSE neutron transport application RATTLESNAKE was coupled to the fuels performance application BISON to provide a higher fidelity tool for fuel performance simulation. This project is motivated by the desire to couple a high fidelity core analysis program (based on the self-adjoint angular flux equations) to a high fidelity fuel performance program, both of which can simulate on unstructured meshes. RATTLESNAKE solves self-adjoint angular flux transport equation and provides a sub-pin level resolution of the multigroup neutron flux with resonance treatment during burnup or a fast transient. BISON solves the coupled thermomechanical equations for the fuel on a sub-millimeter scale. Both applications are able to solve their respective systems on aligned and unaligned unstructured finite element meshes. The power density and local burnup was transferred from RATTLESNAKE to BISON with the MOOSE Multiapp transfer system. Multiple depletion cases were run with one-way data transfer from RATTLESNAKE to BISON. The eigenvalues are shown to agree well with values obtained from the lattice physics code DRAGON. The one-way data transfer of power density is shown to agree with the power density obtained from an internal Lassman-style model in BISON.
Models in Planning Urban Public Passenger Transport
Directory of Open Access Journals (Sweden)
Gordana Štefančić
2007-07-01
Full Text Available The solving of complex problems in public transport requiresthe usage of models that are based on the estimate of demandin planning the transport routes. The intention is to predictwhat is going to happen in the future, if the proposed solutionsare implemented. In the majority of cases, the publictransport system is formed as a network and stored in the computermemory in order to start the evaluation process by specifYingthe number of trip origins and destinations in each zone.The trip distribution model which is used to calculate the numberof trips between each pair in the zone is based on the overalltravel frictions from zone to zone.
Uncertainty calculation in transport models and forecasts
DEFF Research Database (Denmark)
Manzo, Stefano; Prato, Carlo Giacomo
. Forthcoming: European Journal of Transport and Infrastructure Research, 15-3, 64-72. 4 The last paper4 examined uncertainty in the spatial composition of residence and workplace locations in the Danish National Transport Model. Despite the evidence that spatial structure influences travel behaviour...... to increase the quality of the decision process and to develop robust or adaptive plans. In fact, project evaluation processes that do not take into account model uncertainty produce not fully informative and potentially misleading results so increasing the risk inherent to the decision to be taken...
International Nuclear Information System (INIS)
Tsang, C.F.
1984-10-01
The present paper gives a general overview of mass transport in low permeability rocks under the coupled thermomechanical and hydrochemical effects associated with a nuclear waste repository. A classification of coupled processes is given. Then an ess is presented. example of a coupled process is presented. Discussions of coupled processes based on a recent LBL Panel meeting are summarized. 5 references, 3 figures, 4 tables
The two-qubit quantum Rabi model: inhomogeneous coupling
International Nuclear Information System (INIS)
Mao, Lijun; Huai, Sainan; Zhang, Yunbo
2015-01-01
We revisit the analytic solution of the two-qubit quantum Rabi model with inhomogeneous coupling and transition frequencies using a displaced oscillator basis. This approach enables us to apply the same truncation rules and techniques adopted in the Rabi model to the two qubits system. The derived analytical spectra match perfectly with the numerical solutions in the parameter regime where the qubits’ transition frequencies are far off-resonance with the field frequency and the interaction strengths reach the ultrastrong coupling regime. We further explore the dynamical behavior of the two qubits as well as the evolution of entanglement. The analytical methods provide unexpectedly accurate results in describing the dynamics of the two qubits in the present experimentally accessible coupling regime. The time evolutions of the probability for the qubits show that the collapse-revival phenomena emerge, survive and finally disappear when one coupling strength increases from weak to strong coupling regimes and the other coupling strength is well into the ultrastrong coupling regime. The inhomogeneous coupling system exhibits new dynamics, which are different from the homogeneous coupling case. (paper)
Coupling a Basin Modeling and a Seismic Code using MOAB
Yan, Mi
2012-06-02
We report on a demonstration of loose multiphysics coupling between a basin modeling code and a seismic code running on a large parallel machine. Multiphysics coupling, which is one critical capability for a high performance computing (HPC) framework, was implemented using the MOAB open-source mesh and field database. MOAB provides for code coupling by storing mesh data and input and output field data for the coupled analysis codes and interpolating the field values between different meshes used by the coupled codes. We found it straightforward to use MOAB to couple the PBSM basin modeling code and the FWI3D seismic code on an IBM Blue Gene/P system. We describe how the coupling was implemented and present benchmarking results for up to 8 racks of Blue Gene/P with 8192 nodes and MPI processes. The coupling code is fast compared to the analysis codes and it scales well up to at least 8192 nodes, indicating that a mesh and field database is an efficient way to implement loose multiphysics coupling for large parallel machines.
Visualization and Modeling of Nanoparticle Transport in Porous Media
Berkowitz, B.; Naftaly, A.; Dror, I.
2015-12-01
We examine transport of nanoparticles (NPs) in a refraction index-matched, three-dimensional, water-saturated porous medium, consisting of polyacrylamide beads which carry a negative surface charge. Flow cell experiments involved use of synthesized, negatively-charged gold and silver nanoparticles (AuNPs, AgNPs) and positively-charged AgNPs, to determine the effect of surface charge on NP transport behavior. From sequential imaging of the flow cell and detailed image analysis, we obtained measurements of the temporally evolving spatial NP concentration distribution. The current experiments focused on point source, pulse injection of AuNPs and AgNPs into a uniform flow field. Parallel experiments employing a conservative (Congo red) tracer demonstrated the transport to be mildly non-Fickian. A continuous time random walk (CTRW) particle tracking (PT) model was then used to quantify the spatial and temporal migration of both the conservative and reactive tracer plumes; model parameters related to the non-Fickian transport were determined from conservative (column and flow cell) tracer experiments. The results show that the negatively-charged NPs behaved similarly to the conservative tracer. These results are in accord with previous measurements of transport of negatively-charged AgNPs in sand columns. The positively-charged AgNPs, in contrast, displayed a decreasing tendency over distance to attach to the negatively-charged porous medium. Further analysis showed that the decreasing tendency of these NPs to attach to the porous medium may be correlated to the particle residence time. This transport behavior is understood by DLS and ζ potential measurements, which showed that aggregation processes and inversion in particle surface charge occurred during the transport of the positively-charged NPs. Modeling results indicated the transport to be more non-Fickian for the positively-charged AgNPs, highlighting a coupling between attachment and transport processes. We
Emergent behavior in a coupled economic and coastline model for beach nourishment
Directory of Open Access Journals (Sweden)
E. D. Lazarus
2011-12-01
Full Text Available Developed coastal areas often exhibit a strong systemic coupling between shoreline dynamics and economic dynamics. "Beach nourishment", a common erosion-control practice, involves mechanically depositing sediment from outside the local littoral system onto an actively eroding shoreline to alter shoreline morphology. Natural sediment-transport processes quickly rework the newly engineered beach, causing further changes to the shoreline that in turn affect subsequent beach-nourishment decisions. To the limited extent that this landscape/economic coupling has been considered, evidence suggests that towns tend to employ spatially myopic economic strategies under which individual towns make isolated decisions that do not account for their neighbors. What happens when an optimization strategy that explicitly ignores spatial interactions is incorporated into a physical model that is spatially dynamic? The long-term attractor that develops for the coupled system (the state and behavior to which the system evolves over time is unclear. We link an economic model, in which town-manager agents choose economically optimal beach-nourishment intervals according to past observations of their immediate shoreline, to a simplified coastal-dynamics model that includes alongshore sediment transport and background erosion (e.g. from sea-level rise. Simulations suggest that feedbacks between these human and natural coastal processes can generate emergent behaviors. When alongshore sediment transport and spatially myopic nourishment decisions are coupled, increases in the rate of sea-level rise can destabilize economically optimal nourishment practices into a regime characterized by the emergence of chaotic shoreline evolution.
Coupled two-dimensional edge plasma and neutral gas modeling of tokamak scrape-off-layers
International Nuclear Information System (INIS)
Maingi, R.
1992-08-01
The objective of this study is to devise a detailed description of the tokamak scrape-off-layer (SOL), which includes the best available models of both the plasma and neutral species and the strong coupling between the two in many SOL regimes. A good estimate of both particle flux and heat flux profiles at the limiter/divertor target plates is desired. Peak heat flux is one of the limiting factors in determining the survival probability of plasma-facing-components at high power levels. Plate particle flux affects the neutral flux to the pump, which determines the particle exhaust rate. A technique which couples a two-dimensional (2-D) plasma and a 2-D neutral transport code has been developed (coupled code technique), but this procedure requires large amounts of computer time. Relevant physics has been added to an existing two-neutral-species model which takes the SOL plasma/neutral coupling into account in a simple manner (molecular physics model), and this model is compared with the coupled code technique mentioned above. The molecular physics model is benchmarked against experimental data from a divertor tokamak (DIII-D), and a similar model (single-species model) is benchmarked against data from a pump-limiter tokamak (Tore Supra). The models are then used to examine two key issues: free-streaming-limits (ion energy conduction and momentum flux) and the effects of the non-orthogonal geometry of magnetic flux surfaces and target plates on edge plasma parameter profiles
Fan, Yaqing; Durlofsky, Louis J.; Tchelepi, Hamdi A.
2012-06-01
A numerical simulation framework for coupled multiphase flow, multicomponent transport and geochemical reactions in porous media is presented. The approach is an element-based formulation that combines the compositional modeling capabilities used in oil reservoir simulation with the treatment of chemical reactions used in groundwater modeling. The procedure employs a conservative finite-volume method with a fully-implicit treatment in time in order to preserve the nonlinear coupling of flow, transport, reactions, and mass transfer across phases. Phase behavior is described using cubic equations of state. In this framework, all the governing equations and associated constraints are cast in discrete residual form, such that any variable, or coefficient, can depend on any other variable in the problem. Prior to linearization, which is applied to construct the Jacobian matrix, no algebraic or analytic manipulation need be performed to reduce the nonlinear sets of equations and unknowns. Once the complete Jacobian matrix is assembled, a series of algebraic reductions (Schur complements), of the type used in compositional reservoir simulation, are performed to reduce the number of discrete equations that must be solved simultaneously. A GMRES solution strategy with CPR (Constrained Pressure Residual) preconditioning is applied to solve the reduced linear system. We demonstrate the formulation using two CO2 sequestration problems, one of which involves chemical reactions. The simulations demonstrate the efficiency and applicability of the overall procedure for modeling the long-term fate of sequestered CO2.
Optical model with multiple band couplings using soft rotator structure
Martyanov, Dmitry; Soukhovitskii, Efrem; Capote, Roberto; Quesada, Jose Manuel; Chiba, Satoshi
2017-09-01
A new dispersive coupled-channel optical model (DCCOM) is derived that describes nucleon scattering on 238U and 232Th targets using a soft-rotator-model (SRM) description of the collective levels of the target nucleus. SRM Hamiltonian parameters are adjusted to the observed collective levels of the target nucleus. SRM nuclear wave functions (mixed in K quantum number) have been used to calculate coupling matrix elements of the generalized optical model. Five rotational bands are coupled: the ground-state band, β-, γ-, non-axial- bands, and a negative parity band. Such coupling scheme includes almost all levels below 1.2 MeV of excitation energy of targets. The "effective" deformations that define inter-band couplings are derived from SRM Hamiltonian parameters. Conservation of nuclear volume is enforced by introducing a monopolar deformed potential leading to additional couplings between rotational bands. The present DCCOM describes the total cross section differences between 238U and 232Th targets within experimental uncertainty from 50 keV up to 200 MeV of neutron incident energy. SRM couplings and volume conservation allow a precise calculation of the compound-nucleus (CN) formation cross sections, which is significantly different from the one calculated with rigid-rotor potentials with any number of coupled levels.
Mesoscopic Modeling of Multiphysicochemical Transport Phenomena in Porous Media
Directory of Open Access Journals (Sweden)
Qinjun Kang
2010-01-01
Full Text Available We present our recent progress on mesoscopic modeling of multiphysicochemical transport phenomena in porous media based on the lattice Boltzmann method. Simulation examples include injection of CO2-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 occurring at the fundamental scale. Therefore, it can be a potential powerful numerical tool to analyze multiphysicochemical processes in various energy, earth, and environmental systems.
Energy Technology Data Exchange (ETDEWEB)
Marty, N
2006-11-15
The originality of this work is to process feed back effects of mineralogical and chemical modifications of clays, in storage conditions, on their physical properties and therefore on their transport characteristics (porosity, molecular diffusion, permeability). These feed back effects are modelled using the KIRMAT code (Kinetic of Reaction and MAss Transfer) developed from the kinetic code KINDIS by adding the effect of water renewal in the mineral-solution reactive cells. KIRMAT resolves mass balance equations associated with mass transport together with the geochemical reactions in a 1D approach. After 100 000 years of simulated interaction at 100 C, with the fluid of the Callovo-Oxfordian geological level (COX) and with iron provided by the steel overpack corrosion, the montmorillonite of the clay barrier is only partially transformed (into illite, chlorite, saponite...). Only outer parts of the modelled profile seem to be significantly affected by smectite dissolution processes, mainly at the interface with the geological environment. The modifications of physical properties show a closure of the porosity at the boundaries of the barrier, by creating a decrease of mass transport by molecular diffusion, essentially at the interface with the iron. Permeability laws applied to this system show a decrease of the hydraulic conductivity correlated with the porosity evolution. Near the COX, the swelling pressure of the clays from the barrier decreases. In the major part of the modelled profile, the engineered clay barrier system seems to keep its initial physical properties (porosity, molecular diffusion, permeability, swelling pressure) and functionalities. (author)
Coupling atmospheric and ocean wave models for storm simulation
DEFF Research Database (Denmark)
Du, Jianting
is found to have similar spatial patterns as the Advanced Synthetic Aperture Radar (ASAR) radar backscatter; both show features of the bathymetry. Analysis of the wind field from the non-coupled and WBLM coupled experiments show that the wind-wave coupling is important in strong wind conditions, varying......This thesis studies the wind-wave interactions through the coupling between the atmospheric model and ocean surface wave models. Special attention is put on storm simulations in the North Sea for wind energy applications in the coastal zones. The two aspects, namely storm conditions and coastal...... areas, are challenging for the wind-wave coupling system because: in storm cases, the wave field is constantly modified by the fast varying wind field; in coastal zones, the wave field is strongly influenced by the bathymetry and currents. Both conditions have complex, unsteady sea state varying...
CRACKER - a program coupling chemistry and transport. Version 92-11
International Nuclear Information System (INIS)
Emren, A.
1992-12-01
CRACKER is a program coupling chemistry and transport. It simulates chemical reactions of groundwater flowing through a plane fracture. Properties like initial composition of the water, mineralogical composition of the rock and temperature gradients and flow velocity of the water serve as input for the modelling. The program is designed to handle heterogeneous rock properties, like redox fronts, regions with different mineralogy etc. It is even able to handle the common situation of a rock violating the phase rule. In the CRACKER model, a rock is formed by a more or less random distribution of minerals across the surfaces of a fracture. Water moves along the fracture (in present version at a constant velocity). No diffusion parallel to the flow direction is simulated. CRACKER is a package of several programs, most of them written in C. Chemical equilibrium calculations are mostly performed by the well-known geochemical program PHREEQE. The main program, CRACKER, manages information flow and determines which subprograms to use for specific tasks. Further it is responsible for the user interface. Essentially a simulation proceeds by alternate call to the HACKER and PHREEQE subprograms. HACKER is responsible for generating the rock, water propagation, mixing of waters and sampling the results. PHREEQE is used to solve the chemical equilibrium equations. The directory structure and the data structures used by CRACKER are described in separate sections. Further, the different subprograms are described with respect to purposes and methods used to handle the problems. The purpose of each first level function in the subprograms is described. (author)
Error estimation and adaptive chemical transport modeling
Directory of Open Access Journals (Sweden)
Malte Braack
2014-09-01
Full Text Available We present a numerical method to use several chemical transport models of increasing accuracy and complexity in an adaptive way. In largest parts of the domain, a simplified chemical model may be used, whereas in certain regions a more complex model is needed for accuracy reasons. A mathematically derived error estimator measures the modeling error and provides information where to use more accurate models. The error is measured in terms of output functionals. Therefore, one has to consider adjoint problems which carry sensitivity information. This concept is demonstrated by means of ozone formation and pollution emission.
Separation of some metal ions using coupled transport supported liquid membranes
International Nuclear Information System (INIS)
Chaudhary, M.A.
1993-01-01
Liquid membrane extraction processes has become very popular due to their superiority in many ways over other separation techniques. In coupled transport membranes the metal ions can be transported across the membrane against their concentration gradient under the influence of chemical potential difference. Liquid membranes consisting of a carrier-cum-diluent, supported in microporous polymeric hydrophobic films have been studied for transport of metal ions like U(VI), Cr(VI), Be(II), V(V), Ti(IV), Zn(II), Cd(II), Hf(IV), W(VI), and Co(II). The present paper presents basic data with respect to flux and permeabilities of these metal ions across membranes based on experimental results and theoretical equations, using different carriers and diluents and provides a brief reference to possibility of such membranes for large scale applications. (author)
International Nuclear Information System (INIS)
Viswanathan, H.S.
1995-01-01
The finite element code FEHMN is a three-dimensional finite element heat and mass transport simulator that can handle complex stratigraphy and nonlinear processes such as vadose zone flow, heat flow and solute transport. Scientists at LANL have been developed hydrologic flow and transport models of the Yucca Mountain site using FEHMN. Previous FEHMN simulations have used an equivalent K d model to model solute transport. In this thesis, FEHMN is modified making it possible to simulate the transport of a species with a rigorous chemical model. Including the rigorous chemical equations into FEHMN simulations should provide for more representative transport models for highly reactive chemical species. A fully kinetic formulation is chosen for the FEHMN reactive transport model. Several methods are available to computationally implement a fully kinetic formulation. Different numerical algorithms are investigated in order to optimize computational efficiency and memory requirements of the reactive transport model. The best algorithm of those investigated is then incorporated into FEHMN. The algorithm chosen requires for the user to place strongly coupled species into groups which are then solved for simultaneously using FEHMN. The complete reactive transport model is verified over a wide variety of problems and is shown to be working properly. The simulations demonstrate that gas flow and carbonate chemistry can significantly affect 14 C transport at Yucca Mountain. The simulations also provide that the new capabilities of FEHMN can be used to refine and buttress already existing Yucca Mountain radionuclide transport studies
Coupled thermomechanical modeling using dissimilar geometries in arpeggio.
Energy Technology Data Exchange (ETDEWEB)
Kostka, Timothy D.; Templeton, Jeremy Alan
2010-11-01
Performing coupled thermomechanical simulations is becoming an increasingly important aspect of nuclear weapon (NW) safety assessments in abnormal thermal environments. While such capabilities exist in SIERRA, they have thus far been used only in a limited sense to investigate NW safety themes. An important limiting factor is the difficulty associated with developing geometries and meshes appropriate for both thermal and mechanical finite element models, which has limited thermomechanical analysis to simplified configurations. This work addresses the issue of how to perform coupled analyses on models where the underlying geometries and associated meshes are different and tailored to their relevant physics. Such an approach will reduce the model building effort and enable previously developed single-physics models to be leveraged in future coupled simulations. A combined-environment approach is presented in this report using SIERRA tools, with quantitative comparisons made between different options in SIERRA. This report summarizes efforts on running a coupled thermomechanical analysis using the SIERRA Arpeggio code.
Nuclear Hybrid Energy System Modeling: RELAP5 Dynamic Coupling Capabilities
Energy Technology Data Exchange (ETDEWEB)
Piyush Sabharwall; Nolan Anderson; Haihua Zhao; Shannon Bragg-Sitton; George Mesina
2012-09-01
The nuclear hybrid energy systems (NHES) research team is currently developing a dynamic simulation of an integrated hybrid energy system. A detailed simulation of proposed NHES architectures will allow initial computational demonstration of a tightly coupled NHES to identify key reactor subsystem requirements, identify candidate reactor technologies for a hybrid system, and identify key challenges to operation of the coupled system. This work will provide a baseline for later coupling of design-specific reactor models through industry collaboration. The modeling capability addressed in this report focuses on the reactor subsystem simulation.
Stepwise calibration procedure for regional coupled hydrological-hydrogeological models
Labarthe, Baptiste; Abasq, Lena; de Fouquet, Chantal; Flipo, Nicolas
2014-05-01
Stream-aquifer interaction is a complex process depending on regional and local processes. Indeed, the groundwater component of hydrosystem and large scale heterogeneities control the regional flows towards the alluvial plains and the rivers. In second instance, the local distribution of the stream bed permeabilities controls the dynamics of stream-aquifer water fluxes within the alluvial plain, and therefore the near-river piezometric head distribution. In order to better understand the water circulation and pollutant transport in watersheds, the integration of these multi-dimensional processes in modelling platform has to be performed. Thus, the nested interfaces concept in continental hydrosystem modelling (where regional fluxes, simulated by large scale models, are imposed at local stream-aquifer interfaces) has been presented in Flipo et al (2014). This concept has been implemented in EauDyssée modelling platform for a large alluvial plain model (900km2) part of a 11000km2 multi-layer aquifer system, located in the Seine basin (France). The hydrosystem modelling platform is composed of four spatially distributed modules (Surface, Sub-surface, River and Groundwater), corresponding to four components of the terrestrial water cycle. Considering the large number of parameters to be inferred simultaneously, the calibration process of coupled models is highly computationally demanding and therefore hardly applicable to a real case study of 10000km2. In order to improve the efficiency of the calibration process, a stepwise calibration procedure is proposed. The stepwise methodology involves determining optimal parameters of all components of the coupled model, to provide a near optimum prior information for the global calibration. It starts with the surface component parameters calibration. The surface parameters are optimised based on the comparison between simulated and observed discharges (or filtered discharges) at various locations. Once the surface parameters
Modelling anisotropic water transport in polymer composite
Indian Academy of Sciences (India)
This work reports anisotropic water transport in a polymer composite consisting of an epoxy matrix reinforced with aligned triangular bars made of vinyl ester. By gravimetric experiments, water diffusion in resin and polymer composites were characterized. Parameters for Fickian diffusion and polymer relaxation models were ...
Climate impact of transportation A model comparison
Girod, B.; Vuuren, D.P. van; Grahn, M.; Kitous, A.; Kim, S.H.; Kyle, P.
2013-01-01
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
Logistics Chains in Freight Transport Modelling
Davydenko, I.Y.
2015-01-01
The flow of trade is not equal to transport flows, mainly due to the fact that warehouses and distribution facilities are used as intermediary stops on the way from production locations to the points of consumption or further rework of goods. This thesis proposes a logistics chain model, which
Coupled two-dimensional edge-plasma and neutral gas modelling of the DIII-D scrape-off-layer
International Nuclear Information System (INIS)
Maingi, R.; Gilligan, J.; Hankins, O.; Rensink, M.; Owen, L.; Klepper, C.; Mioduszewski, P.
1992-01-01
This paper reports that in order to do consistent scrape-off-layer plasma and neutral transport calculations, the 2-D fluid code, B2 has been externally coupled to the neutral transport code, DEGAS, for Dlll-D. The coupling procedure is similar to recent simulations done for TFTR, Tore Supra, and ClT. An averaged source approach is utilized to allow convergence between the two codes. Initial comparison of plasma quantities between the coupled code set and the B2 code alone shows that a colder, denser plasma may exist at the divertor targets than predicted by the B2 code with its internal recycling model
DEFF Research Database (Denmark)
Larsen, E.H.; Møbjerg, N.; Sørensen, Jens Nørkær
2006-01-01
Aim: By mathematical modelling, we analyse conditions for near-isotonic and isotonic transport by mammalian kidney proximal tubule. Methods: The model comprises compliant lateral intercellular space (lis) and cells, and infinitely large luminal and peritubular compartments with diffusible species...... with luminal and peritubular baths of identical composition. Results: The model of the tubular epithelium with physiological water permeability and paracellular electrical resistance generates solute coupled water uptake with an approx. 3% hypertonic absorbate. This function remains unperturbed following...... simulates major physiological features of proximal tubule, including significantly lower water permeability of the AQP1-null preparation, and a ratio of net sodium uptake and oxygen consumption exceeding that predicted from stoichiometry of the Na+/K+-pump. Physical properties of interspace basement...
3D modelling of coupled mass and heat transfer of a convection-oven roasting process
DEFF Research Database (Denmark)
Feyissa, Aberham Hailu; Adler-Nissen, Jens; Gernaey, Krist
2013-01-01
A 3D mathematical model of coupled heat and mass transfer describing oven roasting of meat has been developed from first principles. The proposed mechanism for the mass transfer of water is modified and based on a critical literature review of the effect of heat on meat. The model equations...... are based on a conservation of mass and energy, coupled through Darcy's equations of porous media - the water flow is mainly pressure-driven. The developed model together with theoretical and experimental assessments were used to explain the heat and water transport and the effect of the change...... in microstructure (permeability, water binding capacity and elastic modulus) that occur during the meat roasting process. The developed coupled partial differential equations were solved by using COMSOL Multiphysics®3.5 and state variables are predicted as functions of both position and time. The proposed mechanism...
Modelling soil transport by wind in drylands
International Nuclear Information System (INIS)
Hassan, M.H.A.
1994-01-01
Understanding the movement of windblown soil particles and the resulting formation of complex surface features are among the most intriguing problems in dryland research. This understanding can only be achieved trough physical and mathematical modelling and must also involve observational data and laboratory experiments. Some current mathematical models that have contributed to the basic understanding of the transportation and deposition of soil particles by wind are presented and solved in these notes. (author). 26 refs, 5 figs
Instabilities in dark coupled models and constraints from cosmological data
Honorez, L Lopez
2010-01-01
Coupled dark matter-dark energy systems can suffer from non-adiabatic instabilities at early times and large scales. In these proceedings, we consider two parameterizations of the dark sector interaction. In the first one the energy-momentum transfer 4-vector is parallel to the dark matter 4-velocity and in the second one to the dark energy 4-velocity. In these cases, coupled models which suffer from non-adiabatic instabilities can be identified as a function of a generic coupling Q and of the dark energy equation of state. In our analysis, we do not refer to any particular cosmic field. We confront then a viable class of models in which the interaction is directly proportional to the dark energy density and to the Hubble rate parameter to recent cosmological data. In that framework, we show that correlations between the dark coupling and several cosmological parameters allow for a larger neutrino mass than in uncoupled models.
Steepest entropy ascent quantum thermodynamic model of electron and phonon transport
Li, Guanchen; von Spakovsky, Michael R.; Hin, Celine
2018-01-01
An advanced nonequilibrium thermodynamic model for electron and phonon transport is formulated based on the steepest-entropy-ascent quantum thermodynamics framework. This framework, based on the principle of steepest entropy ascent (or the equivalent maximum entropy production principle), inherently satisfies the laws of thermodynamics and mechanics and is applicable at all temporal and spatial scales even in the far-from-equilibrium realm. Specifically, the model is proven to recover the Boltzmann transport equations in the near-equilibrium limit and the two-temperature model of electron-phonon coupling when no dispersion is assumed. The heat and mass transport at a temperature discontinuity across a homogeneous interface where the dispersion and coupling of electron and phonon transport are both considered are then modeled. Local nonequilibrium system evolution and nonquasiequilibrium interactions are predicted and the results discussed.
Numerical modelling of ion transport in flames
Han, Jie
2015-10-20
This paper presents a modelling framework to compute the diffusivity and mobility of ions in flames. The (n, 6, 4) interaction potential is adopted to model collisions between neutral and charged species. All required parameters in the potential are related to the polarizability of the species pair via semi-empirical formulas, which are derived using the most recently published data or best estimates. The resulting framework permits computation of the transport coefficients of any ion found in a hydrocarbon flame. The accuracy of the proposed method is evaluated by comparing its predictions with experimental data on the mobility of selected ions in single-component neutral gases. Based on this analysis, the value of a model constant available in the literature is modified in order to improve the model\\'s predictions. The newly determined ion transport coefficients are used as part of a previously developed numerical approach to compute the distribution of charged species in a freely propagating premixed lean CH4/O2 flame. Since a significant scatter of polarizability data exists in the literature, the effects of changes in polarizability on ion transport properties and the spatial distribution of ions in flames are explored. Our analysis shows that changes in polarizability propagate with decreasing effect from binary transport coefficients to species number densities. We conclude that the chosen polarizability value has a limited effect on the ion distribution in freely propagating flames. We expect that the modelling framework proposed here will benefit future efforts in modelling the effect of external voltages on flames. Supplemental data for this article can be accessed at http://dx.doi.org/10.1080/13647830.2015.1090018. © 2015 Taylor & Francis.
Adiabatic instability in coupled dark energy/dark matter models
International Nuclear Information System (INIS)
Bean, Rachel; Flanagan, Eanna E.; Trodden, Mark
2008-01-01
We consider theories in which there exists a nontrivial coupling between the dark matter sector and the sector responsible for the acceleration of the Universe. Such theories can possess an adiabatic regime in which the quintessence field always sits at the minimum of its effective potential, which is set by the local dark matter density. We show that if the coupling strength is much larger than gravitational, then the adiabatic regime is always subject to an instability. The instability, which can also be thought of as a type of Jeans instability, is characterized by a negative sound speed squared of an effective coupled dark matter/dark energy fluid, and results in the exponential growth of small scale modes. We discuss the role of the instability in specific coupled cold dark matter and mass varying neutrino models of dark energy and clarify for these theories the regimes in which the instability can be evaded due to nonadiabaticity or weak coupling.
On Synchronizing Coupled Retinogeniculocortical Pathways: A Toy Model
Directory of Open Access Journals (Sweden)
B. L. Mayer
2018-01-01
Full Text Available A Newman-Watts graph is formed by including random links in a regular lattice. Here, the emergence of synchronization in coupled Newman-Watts graphs is studied. The whole neural network is considered as a toy model of mammalian visual pathways. It is composed by four coupled graphs, in which a coupled pair represents the lateral geniculate nucleus and the visual cortex of a cerebral hemisphere. The hemispheres communicate with each other through a coupling between the graphs representing the visual cortices. This coupling makes the role of the corpus callosum. The state transition of neurons, supposed to be the nodes of the graphs, occurs in discrete time and it follows a set of deterministic rules. From periodic stimuli coming from the retina, the neuronal activity of the whole network is numerically computed. The goal is to find out how the values of the parameters related to the network topology affect the synchronization among the four graphs.
Symposium on unsaturated flow and transport modeling
Energy Technology Data Exchange (ETDEWEB)
Arnold, E.M.; Gee, G.W.; Nelson, R.W. (eds.)
1982-09-01
This document records the proceedings of a symposium on flow and transport processes in partially saturated groundwater systems, conducted at the Battelle Seattle Research Center on March 22-24, 1982. The symposium was sponsored by the US Nuclear Regulatory Commission for the purpose of assessing the state-of-the-art of flow and transport modeling for use in licensing low-level nuclear waste repositories in partially saturated zones. The first day of the symposium centered around research in flow through partially saturated systems. Papers were presented with the opportunity for questions following each presentation. In addition, after all the talks, a formal panel discussion was held during which written questions were addressed to the panel of the days speakers. The second day of the Symposium was devoted to solute and contaminant transport in partially saturated media in an identical format. Individual papers are abstracted.
Molecular modeling of auxin transport inhibitors
International Nuclear Information System (INIS)
Gardner, G.; Black-Schaefer, C.; Bures, M.G.
1990-01-01
Molecular modeling techniques have been used to study the chemical and steric properties of auxin transport inhibitors. These bind to a specific site on the plant plasma membrane characterized by its affinity for N-1-naphthylphthalamic acid (NPA). A three-dimensional model was derived from critical features of ligands for the NPA receptor, and a suggested binding conformation is proposed. This model, along with three-dimensional structural searching techniques, was then used to search the Abbott corporate database of chemical structures. Of the 467 compounds that satisfied the search criteria, 77 representative molecules were evaluated for their ability to compete for [ 3 H]NPA binding to corn microsomal membranes. Nineteen showed activity that ranged from 16 to 85% of the maximum NPA binding. Four of the most active of these, from chemical classes not included in the original compound set, also inhibited polar auxin transport through corn coleoptile sections
Model prodrugs for the intestinal oligopeptide transporter
DEFF Research Database (Denmark)
Nielsen, C U; Andersen, R; Brodin, Birger
2001-01-01
The human intestinal di/tri-peptide carrier, hPepT1, has been suggested as a target for increasing intestinal transport of low permeability compounds by creating prodrugs designed for the transporter. Model ester prodrugs using the stabilized dipeptides D-Glu-Ala and D-Asp-Ala as pro...... with a pH of approximately 6.0, but still release the model drug at the intercellular and blood pH of approximately 7.4. Even though benzyl alcohol is not a low molecular weight drug molecule, these results indicate that the dipeptide prodrug principle is a promising drug delivery concept. However......, the physico-chemical properties such as electronegativity, solubility, and log P of the drug molecule may also have an influence on the potential of these kinds of prodrugs. The purpose of the present study is to investigate whether the model drug electronegativity, estimated as Taft substitution parameter...
Relativistic nuclear matter with alternative derivative coupling models
International Nuclear Information System (INIS)
Delfino, A.; Coelho, C.T.; Malheiro, M.
1994-01-01
Effective Lagrangians involving nucleons coupled to scalar and vector fields are investigated within the framework of relativistic mean-field theory. The study presents the traditional Walecka model and different kinds of scalar derivative coupling suggested by Zimanyi and Moszkowski. The incompressibility (presented in an analytical form), scalar potential, and vector potential at the saturation point of nuclear matter are compared for these models. The real optical potential for the models are calculated and one of the models fits well the experimental curve from-50 to 400 MeV while also gives a soft equation of state. By varying the coupling constants and keeping the saturation point of nuclear matter approximately fixed, only the Walecka model presents a first order phase transition of finite temperature at zero density. (author)
Numerical modelling of ion transport in flames
Han, Jie; Belhi, Memdouh; Bisetti, Fabrizio; Mani Sarathy, S.
2015-11-01
This paper presents a modelling framework to compute the diffusivity and mobility of ions in flames. The (n, 6, 4) interaction potential is adopted to model collisions between neutral and charged species. All required parameters in the potential are related to the polarizability of the species pair via semi-empirical formulas, which are derived using the most recently published data or best estimates. The resulting framework permits computation of the transport coefficients of any ion found in a hydrocarbon flame. The accuracy of the proposed method is evaluated by comparing its predictions with experimental data on the mobility of selected ions in single-component neutral gases. Based on this analysis, the value of a model constant available in the literature is modified in order to improve the model's predictions. The newly determined ion transport coefficients are used as part of a previously developed numerical approach to compute the distribution of charged species in a freely propagating premixed lean CH4/O2 flame. Since a significant scatter of polarizability data exists in the literature, the effects of changes in polarizability on ion transport properties and the spatial distribution of ions in flames are explored. Our analysis shows that changes in polarizability propagate with decreasing effect from binary transport coefficients to species number densities. We conclude that the chosen polarizability value has a limited effect on the ion distribution in freely propagating flames. We expect that the modelling framework proposed here will benefit future efforts in modelling the effect of external voltages on flames. Supplemental data for this article can be accessed at http://dx.doi.org/10.1080/13647830.2015.1090018.
Hollow cathode modeling: I. A coupled plasma thermal two-dimensional model
Sary, Gaétan; Garrigues, Laurent; Boeuf, Jean-Pierre
2017-05-01
A two-dimensional axisymmetric quasi-neutral fluid model of an emissive hollow cathode that includes neutral xenon, single charge ions and electrons has been developed. The gas discharge is coupled with a thermal model of the cathode into a self-consistent generic model applicable to any hollow cathode design. An exhaustive description of the model assumptions and governing equations is given. Boundary conditions for both the gas discharge and thermal model are clearly specified as well. A new emissive sheath model that is valid for any emissive material and in both space charge and thermionic emission limited regimes is introduced. Then, setting the emitter temperature to an experimentally measured profile, we compare simulation results of the plasma model to measurements available in the literature for NASA NSTAR barium oxide cathode. Qualitative discrepancies between simulation results and measurements are noted in the cathode plume regarding the simulated plasma potential. Motivated by experimental evidence supporting the occurrence of ion acoustic instabilities in the cathode plume, an enhanced model of electron transport in the plume is presented and its consequences analyzed. Using the obtained plasma model, simulated quantities in the plume are qualitatively comparable with measurements. Inside the cathode, the simulated plasma density agrees well with measurements and is within the +/- 50 % experimental uncertainty associated with these measurements. A comparison of simulation results of the full coupled cathode model for the NASA NSTAR cathode with experimental measurements is presented in a companion paper, as well as a physical analysis of the cathode behavior and a parametric study of the influence of the operating point and key design choices.
Improved modelling of atmospheric ammonia over Denmark using the coupled modelling system DAMOS
Directory of Open Access Journals (Sweden)
C. Geels
2012-07-01
Full Text Available A local-scale Gaussian dispersion-deposition model (OML-DEP has been coupled to a regional chemistry-transport model (DEHM with a resolution of approximately 6 km × 6 km over Denmark in the Danish Ammonia Modelling System, DAMOS. Thereby, it has been possible to model the distribution of ammonia concentrations and depositions on a spatial resolution down to 400 m × 400 m for selected areas in Denmark. DAMOS has been validated against measured concentrations from the dense measuring network covering Denmark. Here measured data from 21 sites are included and the validation period covers 2–5 years within the period 2005–2009. A standard time series analysis (using statistic parameters like correlation and bias shows that the coupled model system captures the measured time series better than the regional- scale model alone. However, our study also shows that about 50% of the modelled concentration level at a given location originates from non-local emission sources. The local-scale model covers a domain of 16 km × 16 km, and of the locally released ammonia (NH_{3} within this domain, our simulations at five sites show that 14–27% of the locally (within 16 km × 16 km emitted NH_{3} also deposits locally. These results underline the importance of including both high-resolution local-scale modelling of NH_{3} as well as the regional-scale component described by the regional model. The DAMOS system can be used as a tool in environmental management in relation to assessments of total nitrogen load of sensitive nature areas in intense agricultural regions. However, high spatio-temporal resolution in input parameters like NH_{3} emissions and land-use data is required.
ALGE3D: A Three-Dimensional Transport Model
Maze, G. M.
2017-12-01
Of the top 10 most populated US cities from a 2015 US Census Bureau estimate, 7 of the cities are situated near the ocean, a bay, or on one of the Great Lakes. A contamination of the water ways in the United States could be devastating to the economy (through tourism and industries such as fishing), public health (from direct contact, or contaminated drinking water), and in some cases even infrastructure (water treatment plants). Current national response models employed by emergency response agencies have well developed models to simulate the effects of hazardous contaminants in riverine systems that are primarily driven by one-dimensional flows; however in more complex systems, such as tidal estuaries, bays, or lakes, a more complex model is needed. While many models exist, none are capable of quick deployment in emergency situations that could contain a variety of release situations including a mixture of both particulate and dissolved chemicals in a complex flow area. ALGE3D, developed at the Department of Energy's (DOE) Savannah River National Laboratory (SRNL), is a three-dimensional hydrodynamic code which solves the momentum, mass, and energy conservation equations to predict the movement and dissipation of thermal or dissolved chemical plumes discharged into cooling lakes, rivers, and estuaries. ALGE3D is capable of modeling very complex flows, including areas with tidal flows which include wetting and drying of land. Recent upgrades have increased the capabilities including the transport of particulate tracers, allowing for more complete modeling of the transport of pollutants. In addition the model is capable of coupling with a one-dimension riverine transport model or a two-dimension atmospheric deposition model in the event that a contamination event occurs upstream or upwind of the water body.
Multiphasic fluid models and multicomponents reactive transport in porous media
International Nuclear Information System (INIS)
Juncosa, R.
2001-01-01
The design and construction of repositories for toxic waste, such as radioactive waste of medium and high activity, require tools, that will enable us to predict how the system will behave. The rational behind this Dissertation is based precisely on developing numerical models to study and predict coupled thermal, mechanical, hydrodynamic and geochemical behavior of clays intended to be used as engineered barriers in radioactive waste repository. In order to meet the requirements of the FEBEX Project (Full Scale Engineered Barriers Experiment) it was necessary to develop thermo-hydro-geochemical conceptual and numerical models (THG). For this purpose a THG code was developed to simulate and predict the THG behavior of the clay barrier. The code was created after considering two options. a) The development of a completely new code, or b) the coupling of existing codes. In this Dissertation we chose the second option, and developed a new program (FADES-CORE), which was obtained by using the FADES thermo-hydro-mechanical code (Navarro, 1997) and the CORE-LE code (Samper et al., 1998). This process entailed the modification of FADES, the addition of new subroutines for the calculation of solute transport, the modification of CORE-LE and the introduction of additional geochemical and transport processes. (Author)
A quasi-linear gyrokinetic transport model for tokamak plasmas
International Nuclear Information System (INIS)
Casati, A.
2009-10-01
After a presentation of some basics around nuclear fusion, this research thesis introduces the framework of the tokamak strategy to deal with confinement, hence the main plasma instabilities which are responsible for turbulent transport of energy and matter in such a system. The author also briefly introduces the two principal plasma representations, the fluid and the kinetic ones. He explains why the gyro-kinetic approach has been preferred. A tokamak relevant case is presented in order to highlight the relevance of a correct accounting of the kinetic wave-particle resonance. He discusses the issue of the quasi-linear response. Firstly, the derivation of the model, called QuaLiKiz, and its underlying hypotheses to get the energy and the particle turbulent flux are presented. Secondly, the validity of the quasi-linear response is verified against the nonlinear gyro-kinetic simulations. The saturation model that is assumed in QuaLiKiz, is presented and discussed. Then, the author qualifies the global outcomes of QuaLiKiz. Both the quasi-linear energy and the particle flux are compared to the expectations from the nonlinear simulations, across a wide scan of tokamak relevant parameters. Therefore, the coupling of QuaLiKiz within the integrated transport solver CRONOS is presented: this procedure allows the time-dependent transport problem to be solved, hence the direct application of the model to the experiment. The first preliminary results regarding the experimental analysis are finally discussed
Coupled model of root water uptake, mucilage exudation and degradation
Kroener, Eva; Ahmed, Mutez A.; Carminati, Andrea
2017-04-01
Although the fact that root mucilage plays a prominent role in soil-plant water relations is becoming more and more accepted, many aspects of how mucilage distribution and root water uptake interact with each other remain unexplored. First, it is not clear how long mucilage persists in soil. Furthermore, the effects of water content and root water uptake (i.e. convective fluxes) on the diffusion of mucilage from the root surface into the soil are not included in current models of water uptake. The aims of this study were: i) to measure the effect of soil moisture on mucilage decomposition; ii) to develop a coupled model of root water uptake and mucilage diffusion and degradation during root growth. C4 root mucilage from maize was added as single pulses to a C3 soil of two different moisture levels. We have then employed the Richards Equation for water flow and an advection-dispersion equation to describe the dynamic distribution of mucilage in a single-root model. Most of the mucilage was decomposed under optimum water supply. Drought significantly suppressed mucilage mineralization. Opposed to classical solute transport models the water flow in the rhizosphere was affected by the local concentration of mucilage. Namely a higher concentration of mucilage results in (a) an increase in equilibrium water retention curve, (b) a reduction of hydraulic conductivity at a given water content and (c) a non-equilibrium water retention curve caused by swelling and shrinking dynamics of mucilage in the pore space. The dispersion coefficient, on the other hand, depends on the water content. The parameters of mucilage diffusion have been fitted to observations on real plants. The model shows that mucilage exuded in wet soils diffuses far from the roots and it is rapidly degraded. On the contrary, mucilage of plants growing in dry soil is not easily degradable and it remains at higher concentrations in a narrow region around the roots, resulting in a marked increase in water
Modelling contaminant transport in saturated aquifers
International Nuclear Information System (INIS)
Lakshminarayana, V.; Nayak, T.R.
1990-01-01
With the increase in population and industrialization the problem of pollution of groundwater has become critical. The present study deals with modelling of pollutant transport through saturated aquifers. Using this model it is possible to predict the concentration distribution, spatial as well as temporal, in the aquifer. The paper also deals with one of the methods of controlling the pollutant movement, namely by pumping wells. A simulation model is developed to determine the number, location and rate of pumping of a number of wells near the source of pollution so that the concentration is within acceptable limits at the point of interest. (Author) (18 refs., 14 figs., tab.)
Mészáros, Cs.; Kirschner, I.; Bálint, Á.
2014-07-01
A general description of the basic system of ordinary differential equations of coupled transport processes is given within framework of a linear approximation and treated by tools of matrix analysis and group representation theory. It is shown that the technique of hyperdyads directly generalizes the method of simple dyadic decomposition of operators used earlier in the classical linear irreversible thermodynamics and leads to possible new applications of the concept of quasi-polynomials at descriptions of coupled transport processes.
Ocean-Atmosphere Coupled Model Simulations of Precipitation in the Central Andes
Nicholls, Stephen D.; Mohr, Karen I.
2015-01-01
The meridional extent and complex orography of the South American continent contributes to a wide diversity of climate regimes ranging from hyper-arid deserts to tropical rainforests to sub-polar highland regions. In addition, South American meteorology and climate are also made further complicated by ENSO, a powerful coupled ocean-atmosphere phenomenon. Modelling studies in this region have typically resorted to either atmospheric mesoscale or atmosphere-ocean coupled global climate models. The latter offers full physics and high spatial resolution, but it is computationally inefficient typically lack an interactive ocean, whereas the former offers high computational efficiency and ocean-atmosphere coupling, but it lacks adequate spatial and temporal resolution to adequate resolve the complex orography and explicitly simulate precipitation. Explicit simulation of precipitation is vital in the Central Andes where rainfall rates are light (0.5-5 mm hr-1), there is strong seasonality, and most precipitation is associated with weak mesoscale-organized convection. Recent increases in both computational power and model development have led to the advent of coupled ocean-atmosphere mesoscale models for both weather and climate study applications. These modelling systems, while computationally expensive, include two-way ocean-atmosphere coupling, high resolution, and explicit simulation of precipitation. In this study, we use the Coupled Ocean-Atmosphere-Wave-Sediment Transport (COAWST), a fully-coupled mesoscale atmosphere-ocean modeling system. Previous work has shown COAWST to reasonably simulate the entire 2003-2004 wet season (Dec-Feb) as validated against both satellite and model analysis data when ECMWF interim analysis data were used for boundary conditions on a 27-9-km grid configuration (Outer grid extent: 60.4S to 17.7N and 118.6W to 17.4W).
Integrating wildfire plume rises within atmospheric transport models
Mallia, D. V.; Kochanski, A.; Wu, D.; Urbanski, S. P.; Krueger, S. K.; Lin, J. C.
2016-12-01
Wildfires can generate significant pyro-convection that is responsible for releasing pollutants, greenhouse gases, and trace species into the free troposphere, which are then transported a significant distance downwind from the fire. Oftentimes, atmospheric transport and chemistry models have a difficult time resolving the transport of smoke from these wildfires, primarily due to deficiencies in estimating the plume injection height, which has been highlighted in previous work as the most important aspect of simulating wildfire plume transport. As a result of the uncertainties associated with modeled wildfire plume rise, researchers face difficulties modeling the impacts of wildfire smoke on air quality and constraining fire emissions using inverse modeling techniques. Currently, several plume rise parameterizations exist that are able to determine the injection height of fire emissions; however, the success of these parameterizations has been mixed. With the advent of WRF-SFIRE, the wildfire plume rise and injection height can now be explicitly calculated using a fire spread model (SFIRE) that is dynamically linked with the atmosphere simulated by WRF. However, this model has only been tested on a limited basis due to computational costs. Here, we will test the performance of WRF-SFIRE in addition to several commonly adopted plume parameterizations (Freitas, Sofiev, and Briggs) for the 2013 Patch Springs (Utah) and 2012 Baker Canyon (Washington) fires, for both of which observations of plume rise heights are available. These plume rise techniques will then be incorporated within a Lagrangian atmospheric transport model (STILT) in order to simulate CO and CO2 concentrations during NASA's CARVE Earth Science Airborne Program over Alaska during the summer of 2012. Initial model results showed that STILT model simulations were unable to reproduce enhanced CO concentrations produced by Alaskan fires observed during 2012. Near-surface concentrations were drastically
Modelling an Ammonium Transporter with SCLS
Directory of Open Access Journals (Sweden)
Angelo Troina
2009-10-01
Full Text Available The Stochastic Calculus of Looping Sequences (SCLS is a recently proposed modelling language for the representation and simulation of biological systems behaviour. It has been designed with the aim of combining the simplicity of notation of rewrite systems with the advantage of compositionality. It also allows a rather simple and accurate description of biological membranes and their interactions with the environment.In this work we apply SCLS to model a newly discovered ammonium transporter. This transporter is believed to play a fundamental role for plant mineral acquisition, which takes place in the arbuscular mycorrhiza, the most wide-spread plant-fungus symbiosis on earth. Due to its potential application in agriculture this kind of symbiosis is one of the main focuses of the BioBITs project. In our experiments the passage of NH3 / NH4+ from the fungus to the plant has been dissected in known and hypothetical mechanisms; with the model so far we have been able to simulate the behaviour of the system under different conditions. Our simulations confirmed some of the latest experimental results about the LjAMT2;2 transporter. The initial simulation results of the modelling of the symbiosis process are promising and indicate new directions for biological investigations.
Strong Local-Nonlocal Coupling for Integrated Fracture Modeling
Energy Technology Data Exchange (ETDEWEB)
Littlewood, David John [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Silling, Stewart A. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Mitchell, John A. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Seleson, Pablo D. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Bond, Stephen D. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Parks, Michael L. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Turner, Daniel Z. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Burnett, Damon J. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Ostien, Jakob [Sandia National Lab. (SNL-CA), Livermore, CA (United States); Gunzburger, Max [Florida State Univ., Tallahassee, FL (United States)
2015-09-01
Peridynamics, a nonlocal extension of continuum mechanics, is unique in its ability to capture pervasive material failure. Its use in the majority of system-level analyses carried out at Sandia, however, is severely limited, due in large part to computational expense and the challenge posed by the imposition of nonlocal boundary conditions. Combined analyses in which peridynamics is em- ployed only in regions susceptible to material failure are therefore highly desirable, yet available coupling strategies have remained severely limited. This report is a summary of the Laboratory Directed Research and Development (LDRD) project "Strong Local-Nonlocal Coupling for Inte- grated Fracture Modeling," completed within the Computing and Information Sciences (CIS) In- vestment Area at Sandia National Laboratories. A number of challenges inherent to coupling local and nonlocal models are addressed. A primary result is the extension of peridynamics to facilitate a variable nonlocal length scale. This approach, termed the peridynamic partial stress, can greatly reduce the mathematical incompatibility between local and nonlocal equations through reduction of the peridynamic horizon in the vicinity of a model interface. A second result is the formulation of a blending-based coupling approach that may be applied either as the primary coupling strategy, or in combination with the peridynamic partial stress. This blending-based approach is distinct from general blending methods, such as the Arlequin approach, in that it is specific to the coupling of peridynamics and classical continuum mechanics. Facilitating the coupling of peridynamics and classical continuum mechanics has also required innovations aimed directly at peridynamic models. Specifically, the properties of peridynamic constitutive models near domain boundaries and shortcomings in available discretization strategies have been addressed. The results are a class of position-aware peridynamic constitutive laws for
Glider observations and modeling of sediment transport in Hurricane Sandy
Miles, Travis; Seroka, Greg; Kohut, Josh; Schofield, Oscar; Glenn, Scott
2015-03-01
Regional sediment resuspension and transport are examined as Hurricane Sandy made landfall on the Mid-Atlantic Bight (MAB) in October 2012. A Teledyne-Webb Slocum glider, equipped with a Nortek Aquadopp current profiler, was deployed on the continental shelf ahead of the storm, and is used to validate sediment transport routines coupled to the Regional Ocean Modeling System (ROMS). The glider was deployed on 25 October, 5 days before Sandy made landfall in southern New Jersey (NJ) and flew along the 40 m isobath south of the Hudson Shelf Valley. We used optical and acoustic backscatter to compare with two modeled size classes along the glider track, 0.1 and 0.4 mm sand, respectively. Observations and modeling revealed full water column resuspension for both size classes for over 24 h during peak waves and currents, with transport oriented along-shelf toward the southwest. Regional model predictions showed over 3 cm of sediment eroded on the northern portion of the NJ shelf where waves and currents were the highest. As the storm passed and winds reversed from onshore to offshore on the southern portion of the domain waves and subsequently orbital velocities necessary for resuspension were reduced leading to over 3 cm of deposition across the entire shelf, just north of Delaware Bay. This study highlights the utility of gliders as a new asset in support of the development and verification of regional sediment resuspension and transport models, particularly during large tropical and extratropical cyclones when in situ data sets are not readily available.
Modeling tritium transport in the environment
International Nuclear Information System (INIS)
Murphy, C.E. Jr.
1986-01-01
A model of tritium transport in the environment near an atmospheric source of tritium is presented in the general context of modeling material cycling in ecosystems. The model was developed to test hypotheses about the process involved in tritium cycling. The temporal and spatial scales of the model were picked to allow comparison to environmental monitoring data collected in the vicinity of the Savannah River Plant. Initial simulations with the model showed good agreement with monitoring data, including atmospheric and vegetation tritium concentrations. The model can also simulate values of tritium in vegetation organic matter if the key parameter distributing the source of organic hydrogen is varied to fit the data. However, because of the lack of independent conformation of the distribution parameter, there is still uncertainty about the role of organic movement of tritium in the food chain, and its effect on the dose to man
Preheating in an inflationary model with disformal coupling
Karwan, Khamphee; Channuie, Phongpichit
2017-07-01
In this work, we investigate the preheating mechanism in a disformally coupled inflationary model where the scalar field ϕ (which is the inflaton field) naturally coupled to another matter field χ induced by the disformal transformation. In the present scenario, novel derivative interactions mixing the kinetic terms of the two fields emerge inherently. We start by deriving the evolution of the background system when the backreaction on the background field is neglected. We examine the particle production due to parametric resonances in the models and find in Minkowski space that the stage of parametric resonances can be described by the Mathieu equation. Interestingly, we discover that broad resonances in our models can be typically achieved. Finally, we compare our results with the previously studied model with derivative couplings.
International Nuclear Information System (INIS)
Chomat, L.
2008-04-01
The long term behavior of nuclear waste glass blocks depends highly on chemical reactions which occur at the surface in contact with water. Studies carried out on inactive fractured glass blocks show that fracture networks play a significant part in reactive surface area. Nevertheless, the complexity of results interpretation, due to a weak knowledge of fracture networks and local lixiviation conditions, does not allow us to comprehend the physical and chemical mechanisms involved. Model cracks are a key step to study chemical and transport coupling in fractured media. Crack lixiviation in aggressive conditions (pH≥11) show that the crack's position (horizontal or vertical) determines the dominant transport mechanism (respectively diffusion or convection induced by gravity). This gravity driven flow seems to be negligible in lower pH conditions. The convective velocity is estimated by a 1D model of reactive transport. Two other parameters are studied: the influence of thermal gradient and the influence of interconnected cracks on alteration. A strong retroactive effect of convection, due to thermal gradient, on the alteration kinetic is observed inside the crack. These works lead to a complete alteration experiment of a 163 crack network subject to a thermal gradient. The use of the geochemical software, HYTEC, within the framework of this study shows the potential of the software which is however limited by the kinetics law used. (author)
Application of the Arbitrarily High Order Method to Coupled Electron Photon Transport
International Nuclear Information System (INIS)
Duo, Jose Ignacio
2004-01-01
This work is about the application of the Arbitrary High Order Nodal Method to coupled electron photon transport.A Discrete Ordinates code was enhanced and validated which permited to evaluate the advantages of using variable spatial development order per particle.The results obtained using variable spatial development and adaptive mesh refinement following an a posteriori error estimator are encouraging.Photon spectra for clinical accelerator target and, dose and charge depositio profiles are simulated in one-dimensional problems using cross section generated with CEPXS code.Our results are in good agreement with ONELD and MCNP codes
Driving-induced metamorphosis of transport in arrays of coupled resonators
Li, Huanan; Kottos, Tsampikos; Shapiro, Boris
2018-02-01
We propose a driving scheme, wherein different parts of a system are driven with different, generally incommensurate, frequencies. Such driving provides a flexible handle to control various properties of the system and to obtain new types of effective (static) Hamiltonians with arbitrary static on-site potential, be it deterministic or random. This allows us to obtain reconfigurable changes in transport, from ballistic to localized (including sub- and superdiffusion), depending on the driving protocol. The versatile reconfigurability extends also to scattering from (locally) driven extended targets. We demonstrate our scheme using an analytically solvable example of a one-dimensional tight-binding chain with appropriately driven couplings between nearby sites.
Modeling bidirectionally coupled single-mode semiconductor lasers
International Nuclear Information System (INIS)
Mulet, Josep; Masoller, Cristina; Mirasso, Claudio R.
2002-01-01
We develop a dynamical model suitable for the description of two mutually coupled semiconductor lasers in a face-to-face configuration. Our study considers the propagation of the electric field along the compound system as well as the evolution of the carrier densities within each semiconductor laser. Mutual injection, passive optical feedback, and multiple reflections are accounted for in this framework, although under weak to moderate coupling conditions. We systematically describe the effect of the coupling strength on the spectrum of monochromatic solutions and on the respective dynamical behavior. By assuming single-longitudinal-mode operation, weak mutual coupling and slowly varying approximation, the dynamical model can be reduced to rate equations describing the mutual injection from one laser to its counterpart and vice versa. A good agreement between the complete and simplified models is found for small coupling. For larger coupling, higher-order terms lead to a smaller threshold reduction, reflected itself in the spectrum of the monochromatic solutions and in the dynamics of the optical power
Coupling constants and the nonrelativistic quark model with charmonium potential
International Nuclear Information System (INIS)
Chaichian, M.; Koegerler, R.
1978-01-01
Hadronic coupling constants of the vertices including charm mesons are calculated in a nonrelativistic quark model. The wave functions of the mesons which enter the corresponding overlap integrals are obtained from the charmonium picture as quark-antiquark bound state solutions of the Schroedinger equation. The model for the vertices takes into account in a dynamical way the SU 4 breakings through different masses of quarks and different wave functions in the overlap integrals. All hadronic vertices involving scalar, pseudoscalar, vector, pseudovector and tensor mesons are calculated up to an overall normalization constant. Regularities among the couplings of mesons and their radial excitations are observed: i) Couplings decrease with increasing order of radial excitations; ii) In general they change sign if a particle is replaced by its next radial excitation. The k-dependence of the vertices is studied. This has potential importance in explaining the unorthodox ratios in different decay channels. Having got the hadronic couplings radiative transitions are obtained with the current coupled to mesons and their recurrences. The resulting width values are smaller than those conventionally obtained in the naive quark model. The whole picture is only adequate for nonrelativistic configurations, as for the members of the charmonium- or of the UPSILON-family and most calculations have been done for transitions among charmed states. To see how far nonrelativistic concepts can be applied, couplings of light mesons are also considered. (author)
Use of coupled geochemical and transport calculations for nuclear waste problems
International Nuclear Information System (INIS)
Neretnieks, I.; Nyman, C.
1993-01-01
The dissolution and migration of radionuclides from a final repository for radioactive waste is complex chemically. The dissolution and release rates depend on the chemistry and on advective and diffusive transport. The presence of the waste may influence the chemistry by e.g. radiolysis which may change the solubility of several important nuclides as well as of the uranium of the waste matrix itself, if it is spent fuel. Redox and other fronts may evolve in the backfill and rock around the waste. Similar processes have been observed in natural systems. The evolution of a redox front in a uranium mine over long times and distances is used as an example to test the capability and illustrate the use of some coupled transport and chemical codes
International Nuclear Information System (INIS)
Michenaud, J.-P.; Lenoir, B.
2007-01-01
Magneto-transport properties of bismuth and graphite are reconsidered taking into account the magneto-elastic coupling. This coupling effect is responsible for a change of carrier density as well as a change of crystallographic symmetry. The change of carrier density can lead to a negative component in the magnetoresistance, when the change is positive
To investigate the coupled effects of solution chemistry and vadose zone processes on the mobility of quantum dot (QD) nanoparticles, laboratory scale transport experiments were performed. The complex coupled effects of ionic strength, size of QD aggregates, surface tension, contact angle, infiltrat...
Strong coupling from the Hubbard model
Minahan, Joseph A.
2006-01-01
It was recently observed that the one dimensional half-filled Hubbard model reproduces the known part of the perturbative spectrum of planar N=4 super Yang-Mills in the SU(2) sector. Assuming that this identification is valid beyond perturbation theory, we investigate the behavior of this spectrum as the 't Hooft parameter \\lambda becomes large. We show that the full dimension \\Delta of the Konishi superpartner is the solution of a sixth order polynomial while \\Delta for a bare dimension 5 op...
Predictive modeling of coupled multi-physics systems: I. Theory
International Nuclear Information System (INIS)
Cacuci, Dan Gabriel
2014-01-01
Highlights: • We developed “predictive modeling of coupled multi-physics systems (PMCMPS)”. • PMCMPS reduces predicted uncertainties in predicted model responses and parameters. • PMCMPS treats efficiently very large coupled systems. - Abstract: This work presents an innovative mathematical methodology for “predictive modeling of coupled multi-physics systems (PMCMPS).” This methodology takes into account fully the coupling terms between the systems but requires only the computational resources that would be needed to perform predictive modeling on each system separately. The PMCMPS methodology uses the maximum entropy principle to construct an optimal approximation of the unknown a priori distribution based on a priori known mean values and uncertainties characterizing the parameters and responses for both multi-physics models. This “maximum entropy”-approximate a priori distribution is combined, using Bayes’ theorem, with the “likelihood” provided by the multi-physics simulation models. Subsequently, the posterior distribution thus obtained is evaluated using the saddle-point method to obtain analytical expressions for the optimally predicted values for the multi-physics models parameters and responses along with corresponding reduced uncertainties. Noteworthy, the predictive modeling methodology for the coupled systems is constructed such that the systems can be considered sequentially rather than simultaneously, while preserving exactly the same results as if the systems were treated simultaneously. Consequently, very large coupled systems, which could perhaps exceed available computational resources if treated simultaneously, can be treated with the PMCMPS methodology presented in this work sequentially and without any loss of generality or information, requiring just the resources that would be needed if the systems were treated sequentially
Energy demand analytics using coupled technological and economic models
Impacts of a range of policy scenarios on end-use energy demand are examined using a coupling of MARKAL, an energy system model with extensive supply and end-use technological detail, with Inforum LIFT, a large-scale model of the us. economy with inter-industry, government, and c...
On the coupling of benthic and pelagic biogeochemical models
Soetaert, K.E.R.; Middelburg, J.J.; Herman, P.M.J.; Buis, K.
2000-01-01
Mutual interaction of water column and sediment processes is either neglected or only crudely approximated in many biogeochemical models. We have reviewed the approaches to couple benthic and pelagic biogeochemical models. It is concluded that they can be classified into a hierarchical set
Turbulence modification and multiphase turbulence transport modeling
International Nuclear Information System (INIS)
Besnard, D.C.; Kataoka, I.; Serizawa, A.
1991-01-01
It is shown here that in the derivation of turbulence transport models for multiphase flows, terms naturally appear that can be interpreted as related to turbulence modification of one field by the other. We obtain two such terms, one suggesting turbulence enhancement due to instabilities in two-phase flow, the second one showing turbulence damping due to the presence of the other field, both in gas-particle and gas-liquid cases
Transport Models for Inland and Coastal Waters
Hamilton, Peter
This proceedings volume originates from a symposium held at Berkeley, California, in August 1980. The purpose of the symposium was to assess the ability of models to predict surface water flow and the transport of dissolved substances in natural systems. The authors were invited, after an initial call for papers, by a Scientific Committee of the International Association for Hydraulic Research.In this context, predictive modeling is limited to hydrodynamic and transport models as applied to rivers, estuaries, shallow coastal waters, lakes, and reservoirs. This is a large subject, though evidently not the whole story on predictive techniques applied to natural water bodies, and many different models are described with applications to a wide variety of natural systems. There is relatively little overlap of material between chapters. It is noteworthy that 21 out of 24 authors of the chapters are affiliated with institutions outside the United States, and many of these are from large European hydraulic laboratories. A number of the chapters summarize numerical modeling studies undertaken by these institutions and so provide the U.S. reader with valuable references to the European open literature and laboratory technical reports. The latter are not usually readily available in the United States. This bias reflects a greater willingness of European engineers to employ sophisticated hydrodynamic numerical models as tools for the solution of engineering and environmental problems of natural water bodies.
Natural analogues and radionuclide transport model validation
International Nuclear Information System (INIS)
Lever, D.A.
1987-08-01
In this paper, some possible roles for natural analogues are discussed from the point of view of those involved with the development of mathematical models for radionuclide transport and with the use of these models in repository safety assessments. The characteristic features of a safety assessment are outlined in order to address the questions of where natural analogues can be used to improve our understanding of the processes involved and where they can assist in validating the models that are used. Natural analogues have the potential to provide useful information about some critical processes, especially long-term chemical processes and migration rates. There is likely to be considerable uncertainty and ambiguity associated with the interpretation of natural analogues, and thus it is their general features which should be emphasized, and models with appropriate levels of sophistication should be used. Experience gained in modelling the Koongarra uranium deposit in northern Australia is drawn upon. (author)
Fluid coupling in a discrete model of cochlear mechanics.
Elliott, Stephen J; Lineton, Ben; Ni, Guangjian
2011-09-01
A discrete model of cochlear mechanics is introduced that includes a full, three-dimensional, description of fluid coupling. This formulation allows the fluid coupling and basilar membrane dynamics to be analyzed separately and then coupled together with a simple piece of linear algebra. The fluid coupling is initially analyzed using a wavenumber formulation and is separated into one component due to one-dimensional fluid coupling and one comprising all the other contributions. Using the theory of acoustic waves in a duct, however, these two components of the pressure can also be associated with a far field, due to the plane wave, and a near field, due to the evanescent, higher order, modes. The near field components are then seen as one of a number of sources of additional longitudinal coupling in the cochlea. The effects of non-uniformity and asymmetry in the fluid chamber areas can also be taken into account, to predict both the pressure difference between the chambers and the mean pressure. This allows the calculation, for example, of the effect of a short cochlear implant on the coupled response of the cochlea. © 2011 Acoustical Society of America
International Nuclear Information System (INIS)
Zazula, J.M.
1984-01-01
This work concerns calculation of a neutron response, caused by a neutron field perturbed by materials surrounding the source or the detector. Solution of a problem is obtained using coupling of the Monte Carlo radiation transport computation for the perturbed region and the discrete ordinates transport computation for the unperturbed system. (author). 62 refs
New Trends in Model Coupling Theory, Numerics and Applications
International Nuclear Information System (INIS)
Coquel, F.; Godlewski, E.; Herard, J. M.; Segre, J.
2010-01-01
This special issue comprises selected papers from the workshop New Trends in Model Coupling, Theory, Numerics and Applications (NTMC'09) which took place in Paris, September 2 - 4, 2009. The research of optimal technological solutions in a large amount of industrial systems requires to perform numerical simulations of complex phenomena which are often characterized by the coupling of models related to various space and/or time scales. Thus, the so-called multi-scale modelling has been a thriving scientific activity which connects applied mathematics and other disciplines such as physics, chemistry, biology or even social sciences. To illustrate the variety of fields concerned by the natural occurrence of model coupling we may quote: meteorology where it is required to take into account several turbulence scales or the interaction between oceans and atmosphere, but also regional models in a global description, solid mechanics where a thorough understanding of complex phenomena such as propagation of cracks needs to couple various models from the atomistic level to the macroscopic level; plasma physics for fusion energy for instance where dense plasmas and collisionless plasma coexist; multiphase fluid dynamics when several types of flow corresponding to several types of models are present simultaneously in complex circuits; social behaviour analysis with interaction between individual actions and collective behaviour. (authors)
Plasma Membrane Na+-Coupled Citrate Transporter (SLC13A5 and Neonatal Epileptic Encephalopathy
Directory of Open Access Journals (Sweden)
Yangzom D. Bhutia
2017-02-01
Full Text Available SLC13A5 is a Na+-coupled transporter for citrate that is expressed in the plasma membrane of specific cell types in the liver, testis, and brain. It is an electrogenic transporter with a Na+:citrate3− stoichiometry of 4:1. In humans, the Michaelis constant for SLC13A5 to transport citrate is ~600 μM, which is physiologically relevant given that the normal concentration of citrate in plasma is in the range of 150–200 μM. Li+ stimulates the transport function of human SLC13A5 at concentrations that are in the therapeutic range in patients on lithium therapy. Human SLC13A5 differs from rodent Slc13a5 in two important aspects: the affinity of the human transporter for citrate is ~30-fold less than that of the rodent transporter, thus making human SLC13A5 a low-affinity/high-capacity transporter and the rodent Slc13a5 a high-affinity/low-capacity transporter. In the liver, SLC13A5 is expressed exclusively in the sinusoidal membrane of the hepatocytes, where it plays a role in the uptake of circulating citrate from the sinusoidal blood for metabolic use. In the testis, the transporter is expressed only in spermatozoa, which is also only in the mid piece where mitochondria are located; the likely function of the transporter in spermatozoa is to mediate the uptake of citrate present at high levels in the seminal fluid for subsequent metabolism in the sperm mitochondria to generate biological energy, thereby supporting sperm motility. In the brain, the transporter is expressed mostly in neurons. As astrocytes secrete citrate into extracellular medium, the potential function of SLC13A5 in neurons is to mediate the uptake of circulating citrate and astrocyte-released citrate for subsequent metabolism. Slc13a5-knockout mice have been generated; these mice do not have any overt phenotype but are resistant to experimentally induced metabolic syndrome. Recently however, loss-of-function mutations in human SLC13A5 have been found to cause severe epilepsy
Drift-Scale Coupled Processes (DST and TH Seepage) Models
Energy Technology Data Exchange (ETDEWEB)
J. Birkholzer; S. Mukhopadhyay
2004-09-29
The purpose of this report is to document drift-scale modeling work performed to evaluate the thermal-hydrological (TH) behavior in Yucca Mountain fractured rock close to waste emplacement drifts. The heat generated by the decay of radioactive waste results in rock temperatures elevated from ambient for thousands of years after emplacement. Depending on the thermal load, these temperatures are high enough to cause boiling conditions in the rock, giving rise to water redistribution and altered flow paths. The predictive simulations described in this report are intended to investigate fluid flow in the vicinity of an emplacement drift for a range of thermal loads. Understanding the TH coupled processes is important for the performance of the repository because the thermally driven water saturation changes affect the potential seepage of water into waste emplacement drifts. Seepage of water is important because if enough water gets into the emplacement drifts and comes into contact with any exposed radionuclides, it may then be possible for the radionuclides to be transported out of the drifts and to the groundwater below the drifts. For above-boiling rock temperatures, vaporization of percolating water in the fractured rock overlying the repository can provide an important barrier capability that greatly reduces (and possibly eliminates) the potential of water seeping into the emplacement drifts. In addition to this thermal process, water is inhibited from entering the drift opening by capillary forces, which occur under both ambient and thermal conditions (capillary barrier). The combined barrier capability of vaporization processes and capillary forces in the near-field rock during the thermal period of the repository is analyzed and discussed in this report.
DRIFT-SCALE COUPLED PROCESSES (DST AND TH SEEPAGE) MODELS
International Nuclear Information System (INIS)
J.T. Birkholzer; S. Mukhopadhyay
2005-01-01
The purpose of this report is to document drift-scale modeling work performed to evaluate the thermal-hydrological (TH) behavior in Yucca Mountain fractured rock close to waste emplacement drifts. The heat generated by the decay of radioactive waste results in rock temperatures elevated from ambient for thousands of years after emplacement. Depending on the thermal load, these temperatures are high enough to cause boiling conditions in the rock, giving rise to water redistribution and altered flow paths. The predictive simulations described in this report are intended to investigate fluid flow in the vicinity of an emplacement drift for a range of thermal loads. Understanding the TH coupled processes is important for the performance of the repository because the thermally driven water saturation changes affect the potential seepage of water into waste emplacement drifts. Seepage of water is important because if enough water gets into the emplacement drifts and comes into contact with any exposed radionuclides, it may then be possible for the radionuclides to be transported out of the drifts and to the groundwater below the drifts. For above-boiling rock temperatures, vaporization of percolating water in the fractured rock overlying the repository can provide an important barrier capability that greatly reduces (and possibly eliminates) the potential of water seeping into the emplacement drifts. In addition to this thermal process, water is inhibited from entering the drift opening by capillary forces, which occur under both ambient and thermal conditions (capillary barrier). The combined barrier capability of vaporization processes and capillary forces in the near-field rock during the thermal period of the repository is analyzed and discussed in this report
Shi, Shuangxia; Jin, Guoyong; Xiao, Bin; Liu, Zhigang
2018-04-01
This paper is concerned with the modeling and acoustic eigenanalysis of coupled spaces with a coupling aperture of variable size. A modeling method for this problem is developed based on the energy principle in combination with a 3D modified Fourier cosine series approach. Under this theoretical framework, the energy exchange property and acoustically transparent characteristics of the opening are taken into account via the inflow and outflow sound powers through the opening without any assumptions. The sound pressure in the subrooms is constructed in the form of the three-dimensional modified Fourier series with several auxiliary functions introduced to ensure the uniform convergence of the solution over the entire solution domain. The accuracy of the natural frequencies and mode shapes of three exemplary coupled rooms systems is verified against numerical data obtained by finite element method, with good agreement achieved. The present method offers a unified procedure for a variety of cases because the modification of any parameter from one case to another, such as the size and location of the coupling aperture, is as simple as modifying the material properties, requiring no changes to the solution procedures.
Energy Technology Data Exchange (ETDEWEB)
O' Brien, M. J.; Brantley, P. S.
2015-01-20
In order to run Monte Carlo particle transport calculations on new supercomputers with hundreds of thousands or millions of processors, care must be taken to implement scalable algorithms. This means that the algorithms must continue to perform well as the processor count increases. In this paper, we examine the scalability of:(1) globally resolving the particle locations on the correct processor, (2) deciding that particle streaming communication has finished, and (3) efficiently coupling neighbor domains together with different replication levels. We have run domain decomposed Monte Carlo particle transport on up to 2^{21} = 2,097,152 MPI processes on the IBM BG/Q Sequoia supercomputer and observed scalable results that agree with our theoretical predictions. These calculations were carefully constructed to have the same amount of work on every processor, i.e. the calculation is already load balanced. We also examine load imbalanced calculations where each domain’s replication level is proportional to its particle workload. In this case we show how to efficiently couple together adjacent domains to maintain within workgroup load balance and minimize memory usage.
Transport Theory for Plasmas that are Strongly Magnetized and Strongly Coupled
Baalrud, Scott; Daligault, Jerome
2016-10-01
Plasmas with components that are magnetized, strongly coupled, or both arise in a variety of frontier plasma physics experiments including magnetized dusty plasmas, nonneutral plasmas, magnetized ICF concepts, as well as from self-generated fields in ICF. Here, a species is considered strongly magnetized if the gyroradius is smaller than the spatial scale over which Coulomb interactions occur. A theory for transport properties is described that treats a wide range of both coupling and magnetization strengths. The approach is based on an extension of the recent effective potential transport theory to include a strong magnetic field. The underlying kinetic theory is based on an extension of the Boltzmann equation to include a strong magnetic field in the dynamics of binary scattering events. Corresponding magnetohydrodynamic equations are derived by solving the kinetic equation using a Chapman-Enskog like spectral method. Results are compared with classical molecular dynamics simulations of self-diffusion of the one component plasmas, and with simulations of parallel to perpendicular temperature equilibration of an initially anisotropic distribution. This material is based upon work supported by AFOSR Award FA9550-16-1-0221 and DOE OFES Award DE-SC0016159.
Modeling VOC transport in simulated waste drums
International Nuclear Information System (INIS)
Liekhus, K.J.; Gresham, G.L.; Peterson, E.S.; Rae, C.; Hotz, N.J.; Connolly, M.J.
1993-06-01
A volatile organic compound (VOC) transport model has been developed to describe unsteady-state VOC permeation and diffusion within a waste drum. Model equations account for three primary mechanisms for VOC transport from a void volume within the drum. These mechanisms are VOC permeation across a polymer boundary, VOC diffusion across an opening in a volume boundary, and VOC solubilization in a polymer boundary. A series of lab-scale experiments was performed in which the VOC concentration was measured in simulated waste drums under different conditions. A lab-scale simulated waste drum consisted of a sized-down 55-gal metal drum containing a modified rigid polyethylene drum liner. Four polyethylene bags were sealed inside a large polyethylene bag, supported by a wire cage, and placed inside the drum liner. The small bags were filled with VOC-air gas mixture and the VOC concentration was measured throughout the drum over a period of time. Test variables included the type of VOC-air gas mixtures introduced into the small bags, the small bag closure type, and the presence or absence of a variable external heat source. Model results were calculated for those trials where the VOC permeability had been measured. Permeabilities for five VOCs [methylene chloride, 1,1,2-trichloro-1,2,2-trifluoroethane (Freon-113), 1,1,1-trichloroethane, carbon tetrachloride, and trichloroethylene] were measured across a polyethylene bag. Comparison of model and experimental results of VOC concentration as a function of time indicate that model accurately accounts for significant VOC transport mechanisms in a lab-scale waste drum
Modeling of radon transport in unsaturated soil
International Nuclear Information System (INIS)
Chen, C.; Thomas, D.M.; Green, R.
1995-01-01
This study applies a recently developed model, LEACHV, to simulate transport of radon through unsaturated soil and compares calculated soil radon activities against field-measured values. For volatile and gas phase transport, LEACHV is modified from LEACHP, a pesticide version of LEACHM, as well-documented one-dimensional model for water and chemical movement through unsaturated soil. LEACHV adds consideration of air temperature changes and air flow driven by barometric pressure change to the other soil variables currently used in LEACHP. It applies diurnal barometric pressure and air temperature changes to reflect more accurately the typical field conditions, Sensitivity analysis and simulated results have clearly demonstrated the relative importance of barometric pressure change, rainfall events, changes in water content, gas advection, and radon source term in radon transport process. Comparisons among simulated results illustrated that the importance of barometric pressure change and its pumping phenomenon produces both fluctuation in soil gas radon activities and an elevation of the long-term average radon activity in shallow soils of an equal magnitude to the disturbed source parameter. Comparisons between measured and simulated soil radon activities showed that LEACHV can provide realistic estimates of radon activity concentration in the soil profile. 41 refs., 10 figs., 2 tabs
Mathematical Modeling of Neuro-Vascular Coupling in Rat Cerebellum
DEFF Research Database (Denmark)
Rasmussen, Tina
Activity in the neurons called climbing fibers causes blood flow changes. But the physiological mechanisms which mediate the coupling are not well understood. This PhD thesis investigates the mechanisms of neuro-vascular coupling by means of mathematical methods. In experiments, the extracellularly...... measured field potential is used as an indicator of neuronal activity, and the cortical blood flow is measured by means of laser-Doppler flowmetry. Using system identification methods, these measurements have been used to construct and validate parametric mathematical models of the neuro-vascular system....... Mathematical arguments as well as hypotheses about the physiological system have been used to construct the models....
Spin-orbit-coupled transport and spin torque in a ferromagnetic heterostructure
Wang, Xuhui
2014-02-07
Ferromagnetic heterostructures provide an ideal platform to explore the nature of spin-orbit torques arising from the interplay mediated by itinerant electrons between a Rashba-type spin-orbit coupling and a ferromagnetic exchange interaction. For such a prototypic system, we develop a set of coupled diffusion equations to describe the diffusive spin dynamics and spin-orbit torques. We characterize the spin torque and its two prominent—out-of-plane and in-plane—components for a wide range of relative strength between the Rashba coupling and ferromagnetic exchange. The symmetry and angular dependence of the spin torque emerging from our simple Rashba model is in an agreement with experiments. The spin diffusion equation can be generalized to incorporate dynamic effects such as spin pumping and magnetic damping.
Charge and Spin Transport in Spin-orbit Coupled and Topological Systems
Ndiaye, Papa Birame
2017-10-31
In the search for low power operation of microelectronic devices, spin-based solutions have attracted undeniable increasing interest due to their intrinsic magnetic nonvolatility. The ability to electrically manipulate the magnetic order using spin-orbit interaction, associated with the recent emergence of topological spintronics with its promise of highly efficient charge-to-spin conversion in solid state, offer alluring opportunities in terms of system design. Although the related technology is still at its infancy, this thesis intends to contribute to this engaging field by investigating the nature of the charge and spin transport in spin-orbit coupled and topological systems using quantum transport methods. We identified three promising building blocks for next-generation technology, three classes of systems that possibly enhance the spin and charge transport efficiency: (i)- topological insulators, (ii)- spin-orbit coupled magnonic systems, (iii)- topological magnetic textures (skyrmions and 3Q magnetic state). Chapter 2 reviews the basics and essential concepts used throughout the thesis: the spin-orbit coupling, the mathematical notion of topology and its importance in condensed matter physics, then topological magnetism and a zest of magnonics. In Chapter 3, we study the spin-orbit torques at the magnetized interfaces of 3D topological insulators. We demonstrated that their peculiar form, compared to other spin-orbit torques, have important repercussions in terms of magnetization reversal, charge pumping and anisotropic damping. In Chapter 4, we showed that the interplay between magnon current jm and magnetization m in homogeneous ferromagnets with Dzyaloshinskii-Moriya (DM) interaction, produces a field-like torque as well as a damping-like torque. These DM torques mediated by spin wave can tilt the imeaveraged magnetization direction and are similar to Rashba torques for electronic systems. Moreover, the DM torque is more efficient when magnons are
The Venus-Earth-Jupiter spin-orbit coupling model
Wilson, I. R. G.
2013-12-01
A Venus-Earth-Jupiter spin-orbit coupling model is constructed from a combination of the Venus-Earth-Jupiter tidal-torquing model and the gear effect. The new model produces net tangential torques that act upon the outer convective layers of the Sun with periodicities that match many of the long-term cycles that are found in the 10Be and 14C proxy records of solar activity.
Implementation of the aquatic radionuclide transport models RIVTOX and COASTOX into the RODOS System
International Nuclear Information System (INIS)
Gofman, D.; Lyashenko, G.; Marinets, A.; Mezhueva, I.; Shepeleva, T.; Tkalich, P.; Zheleznyak, M.
1996-01-01
The one -dimensional model of radionuclide transport in a network of river channel RIVTOX and two-dimensional lateral-longitudinal model of radionuclide transport in rivers, reservoirs and shallow lakes COASTOX have been implemented into the hydrological model chain of the decision support system RODOS. The software framework is developed to operate the models and to support their coupling with the other parts of RODOS hydrological model chain. The validation studies were performed for RIVTOX and COASTOX on the base of the data sets from Ukrainian, German and United States rivers
Solutions of several coupled discrete models in terms of Lamé ...
Indian Academy of Sciences (India)
The models discussed are: coupled Salerno model,; coupled Ablowitz–Ladik model,; coupled 4 model and; coupled 6 model. In all these cases we show that the coefﬁcients of the Lamé polynomials are such that the Lamé polynomials can be re-expressed in terms of Chebyshev polynomials of the relevant Jacobi elliptic ...
Robinson, Bruce A.; Li, Chunhong; Ho, Clifford K.
2003-05-01
This paper describes the development and use of a particle-tracking model to perform radionuclide-transport simulations in the unsaturated zone at Yucca Mountain, Nevada. The goal of the effort was to produce a computational model that can be coupled to the project's calibrated 3D site-scale flow model so that the results of that effort could be incorporated directly into the Total System Performance Assessment (TSPA) analyses. The transport model simulates multiple species (typically 20 or more) with complex time-varying and spatially varying releases from the potential repository. Water-table rise, climate-change scenarios, and decay chains are additional features of the model. A cell-based particle-tracking method was employed that includes a dual-permeability formulation, advection, longitudinal dispersion, matrix diffusion, and colloid-facilitated transport. This paper examines the transport behavior of several key radionuclides through the unsaturated zone using the calibrated 3D unsaturated flow fields. Computational results illustrate the relative importance of fracture flow, matrix diffusion, and lateral diversion on the distribution of travel times from the simulated repository to the water table for various climatic conditions. Results also indicate rapid transport through fractures for a portion of the released mass. Further refinement of the model will address several issues, including conservatism in the transport model, the assignment of parameters in the flow and transport models, and the underlying assumptions used to support the conceptual models of flow and transport in the unsaturated zone at Yucca Mountain.
Kim, Seunghee
2015-08-19
Water acidification follows CO2 injection and leads to reactive fluid transport through pores and rock fractures, with potential implications to reservoirs and wells in CO2 geologic storage and enhanced oil recovery. Kinetic rate laws for dissolution reactions in calcite and anorthite are combined with Navier-Stokes law and advection-diffusion transport to perform geometry-coupled numerical simulations in order to study the evolution of chemical reactions, species concentration and fracture morphology. Results are summarized as a function of two dimensionless parameters: the Damköhler number Da which is the ratio between advection and reaction times, and the transverse Peclet number Pe defined as the ratio between the time for diffusion across the fracture and the time for advection along the fracture. Reactant species are readily consumed near the inlet in a carbonate reservoir when the flow velocity is low (low transverse Peclet number and Da>10-1). At high flow velocities, diffusion fails to homogenize the concentration field across the fracture (high transverse Peclet number Pe>10-1). When the reaction rate is low as in anorthite reservoirs (Da<10-1) reactant species are more readily transported towards the outlet. At a given Peclet number, a lower Damköhler number causes the flow channel to experience a more uniform aperture enlargement along the length of the fracture. When the length-to-aperture ratio is sufficiently large, say l/d>30, the system response resembles the solution for 1-D reactive fluid transport. A decreased length-to-aperture ratio slows the diffusive transport of reactant species to the mineral fracture surface, and analyses of fracture networks must take into consideration both the length and slenderness of individual fractures in addition to Pe and Da numbers.
Energy Technology Data Exchange (ETDEWEB)
Baker, Randal Scott [Univ. of Arizona, Tucson, AZ (United States)
1990-01-01
The neutron transport equation is solved by a hybrid method that iteratively couples regions where deterministic (S_{N}) and stochastic (Monte Carlo) methods are applied. Unlike previous hybrid methods, the Monte Carlo and S_{N} regions are fully coupled in the sense that no assumption is made about geometrical separation or decoupling. The hybrid method provides a new means of solving problems involving both optically thick and optically thin regions that neither Monte Carlo nor S_{N} is well suited for by themselves. The fully coupled Monte Carlo/S_{N} technique consists of defining spatial and/or energy regions of a problem in which either a Monte Carlo calculation or an S_{N} calculation is to be performed. The Monte Carlo region may comprise the entire spatial region for selected energy groups, or may consist of a rectangular area that is either completely or partially embedded in an arbitrary S_{N} region. The Monte Carlo and S_{N} regions are then connected through the common angular boundary fluxes, which are determined iteratively using the response matrix technique, and volumetric sources. The hybrid method has been implemented in the S_{N} code TWODANT by adding special-purpose Monte Carlo subroutines to calculate the response matrices and volumetric sources, and linkage subrountines to carry out the interface flux iterations. The common angular boundary fluxes are included in the S_{N} code as interior boundary sources, leaving the logic for the solution of the transport flux unchanged, while, with minor modifications, the diffusion synthetic accelerator remains effective in accelerating S_{N} calculations. The special-purpose Monte Carlo routines used are essentially analog, with few variance reduction techniques employed. However, the routines have been successfully vectorized, with approximately a factor of five increase in speed over the non-vectorized version.
Coupled Ca2+/H+ transport by cytoplasmic buffers regulates local Ca2+ and H+ ion signaling.
Swietach, Pawel; Youm, Jae-Boum; Saegusa, Noriko; Leem, Chae-Hun; Spitzer, Kenneth W; Vaughan-Jones, Richard D
2013-05-28
Ca(2+) signaling regulates cell function. This is subject to modulation by H(+) ions that are universal end-products of metabolism. Due to slow diffusion and common buffers, changes in cytoplasmic [Ca(2+)] ([Ca(2+)]i) or [H(+)] ([H(+)]i) can become compartmentalized, leading potentially to complex spatial Ca(2+)/H(+) coupling. This was studied by fluorescence imaging of cardiac myocytes. An increase in [H(+)]i, produced by superfusion of acetate (salt of membrane-permeant weak acid), evoked a [Ca(2+)]i rise, independent of sarcolemmal Ca(2+) influx or release from mitochondria, sarcoplasmic reticulum, or acidic stores. Photolytic H(+) uncaging from 2-nitrobenzaldehyde also raised [Ca(2+)]i, and the yield was reduced following inhibition of glycolysis or mitochondrial respiration. H(+) uncaging into buffer mixtures in vitro demonstrated that Ca(2+) unloading from proteins, histidyl dipeptides (HDPs; e.g., carnosine), and ATP can underlie the H(+)-evoked [Ca(2+)]i rise. Raising [H(+)]i tonically at one end of a myocyte evoked a local [Ca(2+)]i rise in the acidic microdomain, which did not dissipate. The result is consistent with uphill Ca(2+) transport into the acidic zone via Ca(2+)/H(+) exchange on diffusible HDPs and ATP molecules, energized by the [H(+)]i gradient. Ca(2+) recruitment to a localized acid microdomain was greatly reduced during intracellular Mg(2+) overload or by ATP depletion, maneuvers that reduce the Ca(2+)-carrying capacity of HDPs. Cytoplasmic HDPs and ATP underlie spatial Ca(2+)/H(+) coupling in the cardiac myocyte by providing ion exchange and transport on common buffer sites. Given the abundance of cellular HDPs and ATP, spatial Ca(2+)/H(+) coupling is likely to be of general importance in cell signaling.
The simulation of the transport of aircraft emissions by a three-dimensional global model
Directory of Open Access Journals (Sweden)
G. J. M. Velders
1994-04-01
Full Text Available A three-dimensional off-line tracer transport model coupled to the ECMWF analyses has been used to study the transport of trace gases in the atmosphere. The model gives a reasonable description of their general transport in the atmosphere. The simulation of the transport of aircraft emissions (as NOx has been studied as well as the transport of passive tracers injected at different altitudes in the North Atlantic flight corridor. A large zonal variation in the NOx concentrations as well as large seasonal and yearly variations was found. The altitude of the flight corridor influences the amount of tracers transported into the troposphere and stratosphere to a great extent.
Liu, Lin; Zheng, Liancun; Liu, Fawang; Zhang, Xinxin
2016-09-01
An improved Cattaneo-Christov flux model is proposed which can be used to capture the effects of the time and spatial relaxations, the time and spatial inhomogeneous diffusion and the spatial transition probability of cell transport in a highly non-homogeneous medium. Solutions are obtained by numerical discretization method where the time and spatial fractional derivative are discretized by the L1-approximation and shifted Grünwald definition, respectively. The solvability, stability and convergence of the numerical method for the special case of the Cattaneo-Christov equation are proved. Results indicate that the fractional convection diffusion-wave equation is an evolution equation which displays the coexisting characteristics of parabolicity and hyperbolicity. In other words, for α in (0, 1), the cells transport occupies the characteristics of coupling convection diffusion and wave spreading. Moreover, the effects of pertinent time parameter, time and spatial fractional derivative parameters, relaxation parameter, weight coefficient and the convection velocity on the anomalous transport of cells are shown graphically and analyzed in detail.
Forced versus coupled dynamics in Earth system modelling and prediction
Directory of Open Access Journals (Sweden)
B. Knopf
2005-01-01
Full Text Available We compare coupled nonlinear climate models and their simplified forced counterparts with respect to predictability and phase space topology. Various types of uncertainty plague climate change simulation, which is, in turn, a crucial element of Earth System modelling. Since the currently preferred strategy for simulating the climate system, or the Earth System at large, is the coupling of sub-system modules (representing, e.g. atmosphere, oceans, global vegetation, this paper explicitly addresses the errors and indeterminacies generated by the coupling procedure. The focus is on a comparison of forced dynamics as opposed to fully, i.e. intrinsically, coupled dynamics. The former represents a particular type of simulation, where the time behaviour of one complex systems component is prescribed by data or some other external information source. Such a simplifying technique is often employed in Earth System models in order to save computing resources, in particular when massive model inter-comparisons need to be carried out. Our contribution to the debate is based on the investigation of two representative model examples, namely (i a low-dimensional coupled atmosphere-ocean simulator, and (ii a replica-like simulator embracing corresponding components.Whereas in general the forced version (ii is able to mimic its fully coupled counterpart (i, we show in this paper that for a considerable fraction of parameter- and state-space, the two approaches qualitatively differ. Here we take up a phenomenon concerning the predictability of coupled versus forced models that was reported earlier in this journal: the observation that the time series of the fo