Proton transport in a membrane protein channel: two-dimensional infrared spectrum modeling.

NARCIS (Netherlands)

Liang, C.; Knoester, J.; Jansen, T.L.Th.A.

2012-01-01

We model the two-dimensional infrared (2DIR) spectrum of a proton channel to investigate its applicability as a spectroscopy tool to study the proton transport process in biological systems. Proton transport processes in proton channels are involved in numerous fundamental biochemical reactions.

Thermoelectric transport in two-dimensional giant Rashba systems

Science.gov (United States)

Xiao, Cong; Li, Dingping; Ma, Zhongshui; Niu, Qian

Thermoelectric transport in strongly spin-orbit coupled two-dimensional Rashba systems is studied using the analytical solution of the linearized Boltzmann equation. To highlight the effects of inter-band scattering, we assume point-like potential impurities, and obtain the band-and energy-dependent transport relaxation times. Unconventional transport behaviors arise when the Fermi level lies near or below the band crossing point (BCP), such as the non-Drude electrical conducivity below the BCP, the failure of the standard Mott relation linking the Peltier coefficient to the electrical conductivity near the BCP, the enhancement of diffusion thermopower and figure of merit below the BCP, the zero-field Hall coefficient which is not inversely proportional to and not a monotonic function of the carrier density, the enhanced Nernst coefficient below the BCP, and the enhanced current-induced spin-polarization efficiency.

FASTREACT – An efficient numerical framework for the solution of reactive transport problems

International Nuclear Information System (INIS)

Trinchero, Paolo; Molinero, Jorge; Román-Ross, Gabriela; Berglund, Sten; Selroos, Jan-Olof

2014-01-01

Highlights: • We present a tool for the efficient solution of reactive transport problems. • The tool is used to simulate radionuclide transport in a two-dimensional medium. • The results are successfully compared with those obtained using an Eulerian approach. • A large-scale application example is also solved. • The results show that the proposed tool can efficiently solve large-scale models. - Abstract: In the framework of safety assessment studies for geological disposal, large scale reactive transport models are powerful inter-disciplinary tools aiming at supporting regulatory decision making as well as providing input to repository engineering activities. Important aspects of these kinds of models are their often very large temporal and spatial modelling scales and the need to integrate different non-linear processes (e.g., mineral dissolution and precipitation, adsorption and desorption, microbial reactions and redox transformations). It turns out that these types of models may be computationally highly demanding. In this work, we present a Lagrangian-based framework, denoted as FASTREACT, that aims at solving multi-component-reactive transport problems with a computationally efficient approach allowing complex modelling problems to be solved in large spatial and temporal scales. The tool has been applied to simulate radionuclide migration in a synthetic heterogeneous transmissivity field and the results have been successfully compared with those obtained using a standard Eulerian approach. Finally, the same geochemical model has been coupled to an ensemble of realistic three-dimensional transport pathways to simulate the migration of a set of radionuclides from a hypothetical repository for spent nuclear fuel to the surface. The results of this modelling exercise, which includes key processes such as the exchange of mass between the conductive fractures and the matrix, show that FASTREACT can efficiently solve large-scale reactive transport models

Reactive solute transport in physically and chemically heterogeneous porous media with multimodal reactive mineral facies: the Lagrangian approach.

Science.gov (United States)

Soltanian, Mohamad Reza; Ritzi, Robert W; Dai, Zhenxue; Huang, Chao Cheng

2015-03-01

Physical and chemical heterogeneities have a large impact on reactive transport in porous media. Examples of heterogeneous attributes affecting reactive mass transport are the hydraulic conductivity (K), and the equilibrium sorption distribution coefficient (Kd). This paper uses the Deng et al. (2013) conceptual model for multimodal reactive mineral facies and a Lagrangian-based stochastic theory in order to analyze the reactive solute dispersion in three-dimensional anisotropic heterogeneous porous media with hierarchical organization of reactive minerals. An example based on real field data is used to illustrate the time evolution trends of reactive solute dispersion. The results show that the correlation between the hydraulic conductivity and the equilibrium sorption distribution coefficient does have a significant effect on reactive solute dispersion. The anisotropy ratio does not have a significant effect on reactive solute dispersion. Furthermore, through a sensitivity analysis we investigate the impact of changing the mean, variance, and integral scale of K and Kd on reactive solute dispersion. Copyright © 2014 Elsevier Ltd. All rights reserved.

Numerical simulation of two-phase multicomponent flow with reactive transport in porous media

International Nuclear Information System (INIS)

Vostrikov, Viatcheslav

2014-01-01

The subject of this thesis is the numerical simulation of water-gas flow in the subsurface together with chemical reactions. The subject has applications to various situations in environmental modeling, though we are mainly concerned with CO 2 storage in deep saline aquifers. In Carbon Capture and Storage studies, CO 2 is first captured from its sources of origin, transport in liquefied form and injected as gas under high pressure in deep saline aquifers. Numerical simulation is an essential tool to make sure that gaseous CO 2 will remain trapped for several hundreds or thousands of years. Several trapping mechanisms can be brought to bear to achieve this goal. Of particular interest in this thesis are solubility trapping (whereby gaseous CO 2 dissolves in the brine as it moves upward) and, on a longer term, mineral trapping (which causes CO 2 to react with the surrounding rock to form minerals such as calcite). Thus, understanding how CO 2 reacts chemically becomes an important issue for its long term fate. The thesis is composed of four chapters. The first chapter is an introduction to multicomponent two-phase flow in porous media, with or without chemical reactions. It presents a review of the existing literature, and gives an outline of the whole thesis. Chapter 2 presents a quantitative discussion of the physical and chemical phenomena involved, and of their mathematical modeling. The model we use is that of two-phase two-component flow in porous media, coupled to reactive transport. This model leads to a large set of partial differential equations, coupled to algebraic equations, describing the evolution of the concentration of each species at each grid point. A direct solution of this problem (a fully coupled solution) is possible, but presents many difficulties form the numerical point of view. Moreover, it makes it difficult to reuse codes already written, and validated, to simulate the simpler phenomena of (uncoupled) two-phase flow and reactive transport

TRIDENT-CTR: a two-dimensional transport code for CTR applications

International Nuclear Information System (INIS)

Seed, T.J.

1978-01-01

TRIDENT-CTR is a two-dimensional x-y and r-z geometry multigroup neutral transport code developed at Los Alamos for toroidal calculations. The use of triangular finite elements gives it the geometric flexibility to cope with the nonorthogonal shapes of many toroidal designs of current interest in the CTR community

Numerical model for two-dimensional hydrodynamics and energy transport. [VECTRA code

Energy Technology Data Exchange (ETDEWEB)

Trent, D.S.

1973-06-01

The theoretical basis and computational procedure of the VECTRA computer program are presented. VECTRA (Vorticity-Energy Code for TRansport Analysis) is designed for applying numerical simulation to a broad range of intake/discharge flows in conjunction with power plant hydrological evaluation. The code computational procedure is based on finite-difference approximation of the vorticity-stream function partial differential equations which govern steady flow momentum transport of two-dimensional, incompressible, viscous fluids in conjunction with the transport of heat and other constituents.

Modification of the finite element heat and mass transfer code (FEHM) to model multicomponent reactive transport

International Nuclear Information System (INIS)

Viswanathan, H.S.

1996-08-01

The finite element code FEHMN, developed by scientists at Los Alamos National Laboratory (LANL), is a three-dimensional finite element heat and mass transport simulator that can handle complex stratigraphy and nonlinear processes such as vadose zone flow, heat flow and solute transport. Scientists at LANL have been developing hydrologic flow and transport models of the Yucca Mountain site using FEHMN. Previous FEHMN simulations have used an equivalent Kd model to model solute transport. In this thesis, FEHMN is modified making it possible to simulate the transport of a species with a rigorous chemical model. Including the rigorous chemical equations into FEHMN simulations should provide for more representative transport models for highly reactive chemical species. A fully kinetic formulation is chosen for the FEHMN reactive transport model. Several methods are available to computationally implement a fully kinetic formulation. Different numerical algorithms are investigated in order to optimize computational efficiency and memory requirements of the reactive transport model. The best algorithm of those investigated is then incorporated into FEHMN. The algorithm chosen requires for the user to place strongly coupled species into groups which are then solved for simultaneously using FEHMN. The complete reactive transport model is verified over a wide variety of problems and is shown to be working properly. The new chemical capabilities of FEHMN are illustrated by using Los Alamos National Laboratory's site scale model of Yucca Mountain to model two-dimensional, vadose zone 14 C transport. The simulations demonstrate that gas flow and carbonate chemistry can significantly affect 14 C transport at Yucca Mountain. The simulations also prove that the new capabilities of FEHMN can be used to refine and buttress already existing Yucca Mountain radionuclide transport studies

Reactivity perturbation formulation for a discontinuous Galerkin-based transport solver and its use with adaptive mesh refinement

International Nuclear Information System (INIS)

Le Tellier, R.; Fournier, D.; Suteau, C.

2011-01-01

Within the framework of a Discontinuous Galerkin spatial approximation of the multigroup discrete ordinates transport equation, we present a generalization of the exact standard perturbation formula that takes into account spatial discretization-induced reactivity changes. It encompasses in two separate contributions the nuclear data-induced reactivity change and the reactivity modification induced by two different spatial discretizations. The two potential uses of such a formulation when considering adaptive mesh refinement are discussed, and numerical results on a simple two-group Cartesian two-dimensional benchmark are provided. In particular, such a formulation is shown to be useful to filter out a more accurate estimate of nuclear data-related reactivity effects from initial and perturbed calculations based on independent adaptation processes. (authors)

An analytical approach for a nodal scheme of two-dimensional neutron transport problems

International Nuclear Information System (INIS)

Barichello, L.B.; Cabrera, L.C.; Prolo Filho, J.F.

2011-01-01

Research highlights: → Nodal equations for a two-dimensional neutron transport problem. → Analytical Discrete Ordinates Method. → Numerical results compared with the literature. - Abstract: In this work, a solution for a two-dimensional neutron transport problem, in cartesian geometry, is proposed, on the basis of nodal schemes. In this context, one-dimensional equations are generated by an integration process of the multidimensional problem. Here, the integration is performed for the whole domain such that no iterative procedure between nodes is needed. The ADO method is used to develop analytical discrete ordinates solution for the one-dimensional integrated equations, such that final solutions are analytical in terms of the spatial variables. The ADO approach along with a level symmetric quadrature scheme, lead to a significant order reduction of the associated eigenvalues problems. Relations between the averaged fluxes and the unknown fluxes at the boundary are introduced as the usually needed, in nodal schemes, auxiliary equations. Numerical results are presented and compared with test problems.

Nonequilibrium Transport and the Bernoulli Effect of Electrons in a Two-Dimensional Electron Gas

Science.gov (United States)

Kaya, Ismet I.

2013-02-01

Nonequilibrium transport of charged carriers in a two-dimensional electron gas is summarized from an experimental point of view. The transport regime in which the electron-electron interactions are enhanced at high bias leads to a range of striking effects in a two-dimensional electron gas. This regime of transport is quite different than the ballistic transport in which particles propagate coherently with no intercarrier energy transfer and the diffusive transport in which the momentum of the electron system is lost with the involvement of the phonons. Quite a few hydrodynamic phenomena observed in classical gasses have the electrical analogs in the current flow. When intercarrier scattering events dominate the transport, the momentum sharing via narrow angle scattering among the hot and cold electrons lead to negative resistance and electron pumping which can be viewed as the analog of the Bernoulli-Venturi effect observed classical gasses. The recent experimental findings and the background work in the field are reviewed.

Three-dimensional two-phase mass transport model for direct methanol fuel cells

International Nuclear Information System (INIS)

Yang, W.W.; Zhao, T.S.; Xu, C.

2007-01-01

A three-dimensional (3D) steady-state model for liquid feed direct methanol fuel cells (DMFC) is presented in this paper. This 3D mass transport model is formed by integrating five sub-models, including a modified drift-flux model for the anode flow field, a two-phase mass transport model for the porous anode, a single-phase model for the polymer electrolyte membrane, a two-phase mass transport model for the porous cathode, and a homogeneous mist-flow model for the cathode flow field. The two-phase mass transport models take account the effect of non-equilibrium evaporation/ condensation at the gas-liquid interface. A 3D computer code is then developed based on the integrated model. After being validated against the experimental data reported in the literature, the code was used to investigate numerically transport behaviors at the DMFC anode and their effects on cell performance

Quantum transport of atomic matter waves in anisotropic two-dimensional and three-dimensional disorder

International Nuclear Information System (INIS)

Piraud, M; Pezzé, L; Sanchez-Palencia, L

2013-01-01

The macroscopic transport properties in a disordered potential, namely diffusion and weak/strong localization, closely depend on the microscopic and statistical properties of the disorder itself. This dependence is rich in counter-intuitive consequences. It can be particularly exploited in matter wave experiments, where the disordered potential can be tailored and controlled, and anisotropies are naturally present. In this work, we apply a perturbative microscopic transport theory and the self-consistent theory of Anderson localization to study the transport properties of ultracold atoms in anisotropic two-dimensional (2D) and three-dimensional (3D) speckle potentials. In particular, we discuss the anisotropy of single-scattering, diffusion and localization. We also calculate disorder-induced shift of the energy states and propose a method to include it, which amounts to renormalizing energies in the standard on-shell approximation. We show that the renormalization of energies strongly affects the prediction for the 3D localization threshold (mobility edge). We illustrate the theoretical findings with examples which are relevant for current matter wave experiments, where the disorder is created with laser speckle. This paper provides a guideline for future experiments aiming at the precise location of the 3D mobility edge and study of anisotropic diffusion and localization effects in 2D and 3D. (paper)

Approximate solutions for the two-dimensional integral transport equation. The critically mixed methods of resolution

International Nuclear Information System (INIS)

Sanchez, Richard.

1980-11-01

This work is divided into two part the first part (note CEA-N-2165) deals with the solution of complex two-dimensional transport problems, the second one treats the critically mixed methods of resolution. These methods are applied for one-dimensional geometries with highly anisotropic scattering. In order to simplify the set of integral equation provided by the integral transport equation, the integro-differential equation is used to obtain relations that allow to lower the number of integral equation to solve; a general mathematical and numerical study is presented [fr

Flow and nutrient dynamics in a subterranean estuary (Waquoit Bay, MA, USA) : Field data and reactive transport modeling

NARCIS (Netherlands)

Spiteri, C.; Slomp, C.P.; Charette, M.A.; Tuncay, K.; Meile, C.

2008-01-01

A two-dimensional (2D) reactive transport model is used to investigate the controls on nutrient (NO3-, NH4+, PO4) dynamics in a coastal aquifer. The model couples density-dependent flow to a reaction network which includes oxic degradation of organic matter, denitrification, iron oxide reduction,

Comparison of preconditioned generalized conjugate gradient methods to two-dimensional neutron and photon transport equation

International Nuclear Information System (INIS)

Chen, G.S.

1997-01-01

We apply and compare the preconditioned generalized conjugate gradient methods to solve the linear system equation that arises in the two-dimensional neutron and photon transport equation in this paper. Several subroutines are developed on the basis of preconditioned generalized conjugate gradient methods for time-independent, two-dimensional neutron and photon transport equation in the transport theory. These generalized conjugate gradient methods are used. TFQMR (transpose free quasi-minimal residual algorithm), CGS (conjuage gradient square algorithm), Bi-CGSTAB (bi-conjugate gradient stabilized algorithm) and QMRCGSTAB (quasi-minimal residual variant of bi-conjugate gradient stabilized algorithm). These sub-routines are connected to computer program DORT. Several problems are tested on a personal computer with Intel Pentium CPU. (author)

A two-dimensional, two-phase mass transport model for liquid-feed DMFCs

International Nuclear Information System (INIS)

Yang, W.W.; Zhao, T.S.

2007-01-01

A two-dimensional, isothermal two-phase mass transport model for a liquid-feed direct methanol fuel cell (DMFC) is presented in this paper. The two-phase mass transport in the anode and cathode porous regions is formulated based on the classical multiphase flow in porous media without invoking the assumption of constant gas pressure in the unsaturated porous medium flow theory. The two-phase flow behavior in the anode flow channel is modeled by utilizing the drift-flux model, while in the cathode flow channel the homogeneous mist-flow model is used. In addition, a micro-agglomerate model is developed for the cathode catalyst layer. The model also accounts for the effects of both methanol and water crossover through the membrane. The comprehensive model formed by integrating those in the different regions is solved numerically using a home-written computer code and validated against the experimental data in the literature. The model is then used to investigate the effects of various operating and structural parameters, such as methanol concentration, anode flow rate, porosities of both anode and cathode electrodes, the rate of methanol crossover, and the agglomerate size, on cell performance

Simulations of reactive transport and precipitation with smoothed particle hydrodynamics

Science.gov (United States)

Tartakovsky, Alexandre M.; Meakin, Paul; Scheibe, Timothy D.; Eichler West, Rogene M.

2007-03-01

A numerical model based on smoothed particle hydrodynamics (SPH) was developed for reactive transport and mineral precipitation in fractured and porous materials. Because of its Lagrangian particle nature, SPH has several advantages for modeling Navier-Stokes flow and reactive transport including: (1) in a Lagrangian framework there is no non-linear term in the momentum conservation equation, so that accurate solutions can be obtained for momentum dominated flows and; (2) complicated physical and chemical processes such as surface growth due to precipitation/dissolution and chemical reactions are easy to implement. In addition, SPH simulations explicitly conserve mass and linear momentum. The SPH solution of the diffusion equation with fixed and moving reactive solid-fluid boundaries was compared with analytical solutions, Lattice Boltzmann [Q. Kang, D. Zhang, P. Lichtner, I. Tsimpanogiannis, Lattice Boltzmann model for crystal growth from supersaturated solution, Geophysical Research Letters, 31 (2004) L21604] simulations and diffusion limited aggregation (DLA) [P. Meakin, Fractals, scaling and far from equilibrium. Cambridge University Press, Cambridge, UK, 1998] model simulations. To illustrate the capabilities of the model, coupled three-dimensional flow, reactive transport and precipitation in a fracture aperture with a complex geometry were simulated.

Application of space-angle synthesis to two-dimensional neutral-particle transport problems of weapon physics

International Nuclear Information System (INIS)

Roberds, R.M.

1975-01-01

A space-angle synthesis (SAS) method has been developed for treating the steady-state, two-dimensional transport of neutrons and gamma rays from a point source of simulated nuclear weapon radiation in air. The method was validated by applying it to the problem of neutron transport from a point source in air over a ground interface, and then comparing the results to those obtained by DOT, a state-of-the-art, discrete-ordinates code. In the SAS method, the energy dependence of the Boltzmann transport equation was treated in the standard multigroup manner. The angular dependence was treated by expanding the flux in specially tailored trial functions and applying the method of weighted residuals which analytically integrated the transport equation over all angles. The weighted-residual approach was analogous to the conventional spherical-harmonics (P/sub N/) method with the exception that the tailored expansion allowed for more rapid convergence than a spherical-harmonics P 1 expansion and resulted in a greater degree of accuracy. The trial functions used in the expansion were odd and even combinations of selected trial solutions, the trial solutions being shaped ellipsoids which approximated the angular distribution of the neutron flux in one-dimensional space. The parameters which described the shape of the ellipsoid varied with energy group and the spatial medium, only, and were obtained from a one-dimensional discrete-ordinates calculation. Thus, approximate transport solutions were made available for all two-dimensional problems of a certain class by using tabulated parameters obtained from a single, one-dimensional calculation

Biomedical applications of two- and three-dimensional deterministic radiation transport methods

International Nuclear Information System (INIS)

Nigg, D.W.

1992-01-01

Multidimensional deterministic radiation transport methods are routinely used in support of the Boron Neutron Capture Therapy (BNCT) Program at the Idaho National Engineering Laboratory (INEL). Typical applications of two-dimensional discrete-ordinates methods include neutron filter design, as well as phantom dosimetry. The epithermal-neutron filter for BNCT that is currently available at the Brookhaven Medical Research Reactor (BMRR) was designed using such methods. Good agreement between calculated and measured neutron fluxes was observed for this filter. Three-dimensional discrete-ordinates calculations are used routinely for dose-distribution calculations in three-dimensional phantoms placed in the BMRR beam, as well as for treatment planning verification for live canine subjects. Again, good agreement between calculated and measured neutron fluxes and dose levels is obtained

Diffusive–Dispersive and Reactive Fronts in Porous Media

DEFF Research Database (Denmark)

Haberer, Christina M.; Muniruzzaman, Muhammad; Grathwohl, Peter

2015-01-01

, across the unsaturated–saturated interface, under both conservative and reactive transport conditions. As reactive system we considered the abiotic oxidation of Fe2+ in the presence of O2. We studied the reaction kinetics in batch experiments and its coupling with diffusive and dispersive transport...... processes by means of one-dimensional columns and two-dimensional flow-through experiments, respectively. A noninvasive optode technique was used to track O2 transport into the initially anoxic porous medium at highly resolved spatial and temporal scales. The results show significant differences...

Two dimensional neutral transport analysis in tokamak plasma

International Nuclear Information System (INIS)

Shimizu, Katsuhiro; Azumi, Masafumi

1987-02-01

Neutral particle influences the particle and energy balance, and play an important role on sputtering impurity and the charge exchange loss of neutral beam injection. In order to study neutral particle behaviour including the effects of asymmetric source and divertor configuration, the two dimensional neutral transport code has been developed using the Monte-Carlo techniques. This code includes the calculation of the H α radiation intensity based on the collisional-radiation model. The particle confinement time of the joule heated plasma in JT-60 tokamak is evaluated by comparing the calculated H α radiation intensity with the experimental data. The effect of the equilibrium on the neutral density profile in high-β plasma is also investigated. (author)

Solution and Study of the Two-Dimensional Nodal Neutron Transport Equation

International Nuclear Information System (INIS)

Panta Pazos, Ruben; Biasotto Hauser, Eliete; Tullio de Vilhena, Marco

2002-01-01

In the last decade Vilhena and coworkers reported an analytical solution to the two-dimensional nodal discrete-ordinates approximations of the neutron transport equation in a convex domain. The key feature of these works was the application of the combined collocation method of the angular variable and nodal approach in the spatial variables. By nodal approach we mean the transverse integration of the SN equations. This procedure leads to a set of one-dimensional S N equations for the average angular fluxes in the variables x and y. These equations were solved by the old version of the LTS N method, which consists in the application of the Laplace transform to the set of nodal S N equations and solution of the resulting linear system by symbolic computation. It is important to recall that this procedure allow us to increase N the order of S N up to 16. To overcome this drawback we step forward performing a spectral painstaking analysis of the nodal S N equations for N up to 16 and we begin the convergence of the S N nodal equations defining an error for the angular flux and estimating the error in terms of the truncation error of the quadrature approximations of the integral term. Furthermore, we compare numerical results of this approach with those of other techniques used to solve the two-dimensional discrete approximations of the neutron transport equation. (authors)

One-, two- and three-dimensional transport codes using multi-group double-differential form cross sections

International Nuclear Information System (INIS)

Mori, Takamasa; Nakagawa, Masayuki; Sasaki, Makoto.

1988-11-01

We have developed a group of computer codes to realize the accurate transport calculation by using the multi-group double-differential form cross section. This type of cross section can correctly take account of the energy-angle correlated reaction kinematics. Accordingly, the transport phenomena in materials with highly anisotropic scattering are accurately calculated by using this cross section. They include the following four codes or code systems: PROF-DD : a code system to generate the multi-group double-differential form cross section library by processing basic nuclear data file compiled in the ENDF / B-IV or -V format, ANISN-DD : a one-dimensional transport code based on the discrete ordinate method, DOT-DD : a two-dimensional transport code based on the discrete ordinate method, MORSE-DD : a three-dimensional transport code based on the Monte Carlo method. In addition to these codes, several auxiliary codes have been developed to process calculated results. This report describes the calculation algorithm employed in these codes and how to use them. (author)

Biogeochemical reactive transport of carbon, nitrogen and iron in the hyporheic zone

Science.gov (United States)

Dwivedi, D.; Steefel, C. I.; Newcomer, M. E.; Arora, B.; Spycher, N.; Hammond, G. E.; Moulton, J. D.; Fox, P. M.; Nico, P. S.; Williams, K. H.; Dafflon, B.; Carroll, R. W. H.

2017-12-01

To understand how biogeochemical processes in the hyporheic zone influence carbon and nitrogen cycling as well as stream biogeochemistry, we developed a biotic and abiotic reaction network and integrated it into a reactive transport simulator - PFLOTRAN. Three-dimensional reactive flow and transport simulations were performed to describe the hyporheic exchange of fluxes from and within an intra-meander region encompassing two meanders of East River in the East Taylor watershed, Colorado. The objectives of this study were to quantify (1) the effect of transience on the export of carbon, nitrogen, and iron; and (2) the biogeochemical transformation of nitrogen and carbon species as a function of the residence time. The model was able to capture reasonably well the observed trends of nitrate and dissolved oxygen values that decreased as well as iron (Fe (II)) values that increased along the meander centerline away from the stream. Hyporheic flow paths create lateral redox zonation within intra-meander regions, which considerably impact nitrogen export into the stream system. Simulation results further demonstrated that low water conditions lead to higher levels of dissolved iron in groundwater, which (Fe (II)> 80%) is exported to the stream on the downstream side during high water conditions. An important conclusion from this study is that reactive transport models representing spatial and temporal heterogeneities are required to identify important factors that contribute to the redox gradients at riverine scales.

TWO-DIMENSIONAL CORE-COLLAPSE SUPERNOVA MODELS WITH MULTI-DIMENSIONAL TRANSPORT

International Nuclear Information System (INIS)

Dolence, Joshua C.; Burrows, Adam; Zhang, Weiqun

2015-01-01

We present new two-dimensional (2D) axisymmetric neutrino radiation/hydrodynamic models of core-collapse supernova (CCSN) cores. We use the CASTRO code, which incorporates truly multi-dimensional, multi-group, flux-limited diffusion (MGFLD) neutrino transport, including all relevant O(v/c) terms. Our main motivation for carrying out this study is to compare with recent 2D models produced by other groups who have obtained explosions for some progenitor stars and with recent 2D VULCAN results that did not incorporate O(v/c) terms. We follow the evolution of 12, 15, 20, and 25 solar-mass progenitors to approximately 600 ms after bounce and do not obtain an explosion in any of these models. Though the reason for the qualitative disagreement among the groups engaged in CCSN modeling remains unclear, we speculate that the simplifying ''ray-by-ray'' approach employed by all other groups may be compromising their results. We show that ''ray-by-ray'' calculations greatly exaggerate the angular and temporal variations of the neutrino fluxes, which we argue are better captured by our multi-dimensional MGFLD approach. On the other hand, our 2D models also make approximations, making it difficult to draw definitive conclusions concerning the root of the differences between groups. We discuss some of the diagnostics often employed in the analyses of CCSN simulations and highlight the intimate relationship between the various explosion conditions that have been proposed. Finally, we explore the ingredients that may be missing in current calculations that may be important in reproducing the properties of the average CCSNe, should the delayed neutrino-heating mechanism be the correct mechanism of explosion

Spin-polarized transport in a two-dimensional electron gas with interdigital-ferromagnetic contacts

DEFF Research Database (Denmark)

Hu, C.-M.; Nitta, Junsaku; Jensen, Ane

2001-01-01

Ferromagnetic contacts on a high-mobility, two-dimensional electron gas (2DEG) in a narrow gap semiconductor with strong spin-orbit interaction are used to investigate spin-polarized electron transport. We demonstrate the use of magnetized contacts to preferentially inject and detect specific spi...

Simulation of detonation cell kinematics using two-dimensional reactive blast waves

Science.gov (United States)

Thomas, G. O.; Edwards, D. H.

1983-10-01

A method of generating a cylindrical blast wave is developed which overcomes the disadvantages inherent in the converging-diverging nozzle technique used by Edwards et al., 1981. It is demonstrated than an exploding wire placed at the apex of a two-dimensional sector provides a satisfactory source of the generation of blast waves in reactive systems. The velocity profiles of the blast waves are found to simulate those in freely propagating detonations very well, and this method does not suffer from the disadvantage of having the mass flow at the throat as in the nozzle method. The density decay parameter is determined to have a constant value of 4 in the systems investigated, and it is suggested that this may be a universal value. It is proposed that suitable wedges could be used to create artificial Mach stems in the same manner as Strehlow and Barthel (1971) without the attendant disadvantages of the nozzle method.

Comparison of one-, two-, and three-dimensional models for mass transport of radionuclides

International Nuclear Information System (INIS)

Prickett, T.A.; Voorhees, M.L.; Herzog, B.L.

1980-02-01

This technical memorandum compares one-, two-, and three-dimensional models for studying regional mass transport of radionuclides in groundwater associated with deep repository disposal of high-level radioactive wastes. In addition, this report outlines the general conditions for which a one- or two-dimensional model could be used as an alternate to a three-dimensional model analysis. The investigation includes a review of analytical and numerical models in addition to consideration of such conditions as rock and fluid heterogeneity, anisotropy, boundary and initial conditions, and various geometric shapes of repository sources and sinks. Based upon current hydrologic practice, each review is taken separately and discussed to the extent that the researcher can match his problem conditions with the minimum number of model dimensions necessary for an accurate solution

Solution of two-dimensional equations of neutron transport in 4P0-approximation of spherical harmonics method

International Nuclear Information System (INIS)

Polivanskij, V.P.

1989-01-01

The method to solve two-dimensional equations of neutron transport using 4P 0 -approximation is presented. Previously such approach was efficiently used for the solution of one-dimensional problems. New an attempt is made to apply the approach to solution of two-dimensional problems. Algorithm of the solution is given, as well as results of test neutron-physical calculations. A considerable as compared with diffusion approximation is shown. 11 refs

Fringe-controlled biodegradation under dynamic conditions: Quasi 2-D flow-through experiments and reactive-transport modeling

Science.gov (United States)

Eckert, Dominik; Kürzinger, Petra; Bauer, Robert; Griebler, Christian; Cirpka, Olaf A.

2015-01-01

Biodegradation in contaminated aquifers has been shown to be most pronounced at the fringe of contaminant plumes, where mixing of contaminated water and ambient groundwater, containing dissolved electron acceptors, stimulates microbial activity. While physical mixing of contaminant and electron acceptor by transverse dispersion has been shown to be the major bottleneck for biodegradation in steady-state plumes, so far little is known on the effect of flow and transport dynamics (caused, e.g., by a seasonally fluctuating groundwater table) on biodegradation in these systems. Towards this end we performed experiments in quasi-two-dimensional flow-through microcosms on aerobic toluene degradation by Pseudomonas putida F1. Plume dynamics were simulated by vertical alteration of the toluene plume position and experimental results were analyzed by reactive-transport modeling. We found that, even after disappearance of the toluene plume for two weeks, the majority of microorganisms stayed attached to the sediment and regained their full biodegradation potential within two days after reappearance of the toluene plume. Our results underline that besides microbial growth, also maintenance and dormancy are important processes that affect biodegradation performance under transient environmental conditions and therefore deserve increased consideration in future reactive-transport modeling.

Approximate solutions of the two-dimensional integral transport equation by collision probability methods

International Nuclear Information System (INIS)

Sanchez, Richard

1977-01-01

A set of approximate solutions for the isotropic two-dimensional neutron transport problem has been developed using the Interface Current formalism. The method has been applied to regular lattices of rectangular cells containing a fuel pin, cladding and water, or homogenized structural material. The cells are divided into zones which are homogeneous. A zone-wise flux expansion is used to formulate a direct collision probability problem within a cell. The coupling of the cells is made by making extra assumptions on the currents entering and leaving the interfaces. Two codes have been written: the first uses a cylindrical cell model and one or three terms for the flux expansion; the second uses a two-dimensional flux representation and does a truly two-dimensional calculation inside each cell. In both codes one or three terms can be used to make a space-independent expansion of the angular fluxes entering and leaving each side of the cell. The accuracies and computing times achieved with the different approximations are illustrated by numerical studies on two benchmark pr

Modeling A.C. Electronic Transport through a Two-Dimensional Quantum Point Contact

International Nuclear Information System (INIS)

Aronov, I.E.; Beletskii, N.N.; Berman, G.P.; Campbell, D.K.; Doolen, G.D.; Dudiy, S.V.

1998-01-01

We present the results on the a.c. transport of electrons moving through a two-dimensional (2D) semiconductor quantum point contact (QPC). We concentrate our attention on the characteristic properties of the high frequency admittance (ωapproximately0 - 50 GHz), and on the oscillations of the admittance in the vicinity of the separatrix (when a channel opens or closes), in presence of the relaxation effects. The experimental verification of such oscillations in the admittance would be a strong confirmation of the semi-classical approach to the a.c. transport in a QPC, in the separatrix region

The ADO-nodal method for solving two-dimensional discrete ordinates transport problems

International Nuclear Information System (INIS)

Barichello, L.B.; Picoloto, C.B.; Cunha, R.D. da

2017-01-01

Highlights: • Two-dimensional discrete ordinates neutron transport. • Analytical Discrete Ordinates (ADO) nodal method. • Heterogeneous media fixed source problems. • Local solutions. - Abstract: In this work, recent results on the solution of fixed-source two-dimensional transport problems, in Cartesian geometry, are reported. Homogeneous and heterogeneous media problems are considered in order to incorporate the idea of arbitrary number of domain division into regions (nodes) when applying the ADO method, which is a method of analytical features, to those problems. The ADO-nodal formulation is developed, for each node, following previous work devoted to heterogeneous media problem. Here, however, the numerical procedure is extended to higher number of domain divisions. Such extension leads, in some cases, to the use of an iterative method for solving the general linear system which defines the arbitrary constants of the general solution. In addition to solve alternative heterogeneous media configurations than reported in previous works, the present approach allows comparisons with results provided by other metodologies generated with refined meshes. Numerical results indicate the ADO solution may achieve a prescribed accuracy using coarser meshes than other schemes.

Two-relaxation-time lattice Boltzmann method and its application to advective-diffusive-reactive transport

Science.gov (United States)

Yan, Zhifeng; Yang, Xiaofan; Li, Siliang; Hilpert, Markus

2017-11-01

The lattice Boltzmann method (LBM) based on single-relaxation-time (SRT) or multiple-relaxation-time (MRT) collision operators is widely used in simulating flow and transport phenomena. The LBM based on two-relaxation-time (TRT) collision operators possesses strengths from the SRT and MRT LBMs, such as its simple implementation and good numerical stability, although tedious mathematical derivations and presentations of the TRT LBM hinder its application to a broad range of flow and transport phenomena. This paper describes the TRT LBM clearly and provides a pseudocode for easy implementation. Various transport phenomena were simulated using the TRT LBM to illustrate its applications in subsurface environments. These phenomena include advection-diffusion in uniform flow, Taylor dispersion in a pipe, solute transport in a packed column, reactive transport in uniform flow, and bacterial chemotaxis in porous media. The TRT LBM demonstrated good numerical performance in terms of accuracy and stability in predicting these transport phenomena. Therefore, the TRT LBM is a powerful tool to simulate various geophysical and biogeochemical processes in subsurface environments.

OPT-TWO: Calculation code for two-dimensional MOX fuel models in the optimum concentration distribution

International Nuclear Information System (INIS)

Sato, Shohei; Okuno, Hiroshi; Sakai, Tomohiro

2007-08-01

OPT-TWO is a calculation code which calculates the optimum concentration distribution, i.e., the most conservative concentration distribution in the aspect of nuclear criticality safety, of MOX (mixed uranium and plutonium oxide) fuels in the two-dimensional system. To achieve the optimum concentration distribution, we apply the principle of flattened fuel importance distribution with which the fuel system has the highest reactivity. Based on this principle, OPT-TWO takes the following 3 calculation steps iteratively to achieve the optimum concentration distribution with flattened fuel importance: (1) the forward and adjoint neutron fluxes, and the neutron multiplication factor, with TWOTRAN code which is a two-dimensional neutron transport code based on the SN method, (2) the fuel importance, and (3) the quantity of the transferring fuel. In OPT-TWO, the components of MOX fuel are MOX powder, uranium dioxide powder and additive. This report describes the content of the calculation, the computational method, and the installation method of the OPT-TWO, and also describes the application method of the criticality calculation of OPT-TWO. (author)

Framework for reactive mass transport

DEFF Research Database (Denmark)

Jensen, Mads Mønster; Johannesson, Björn; Geiker, Mette Rica

2014-01-01

Reactive transport modeling is applicable for a range of porous materials. Here the modeling framework is focused on cement-based materials, where ion diffusion and migration are described by the Poisson-Nernst-Planck equation system. A two phase vapor/liquid flow model, with a sorption hysteresis...... description is coupled to the system. The mass transport is solved by using the finite element method where the chemical equilibrium is solved explicitly by an operator splitting method. The IPHREEQC library is used as chemical equilibrium solver. The equation system, solved by IPHREEQC, is explained...

Two-dimensional charge transport in self-organized, high-mobility conjugated polymers

DEFF Research Database (Denmark)

Sirringhaus, H.; Brown, P.J.; Friend, R.H.

1999-01-01

Self-organization in many solution-processed, semiconducting conjugated polymers results in complex microstructures, in which ordered microcrystalline domains are embedded in an amorphous matrix(I). This has important consequences for electrical properties of these materials: charge transport...... of the ordered microcrystalline domains in the conjugated polymer poly(3-hexylthiophene), P3HT, Self-organization in P3HT results in a lamella structure with two-dimensional conjugated sheets formed by interchain stacking. We find that, depending on processing conditions, the lamellae can adopt two different...... of polymer transistors in logic circuits(5) and active-matrix displays(4,6)....

Temperature dependent transport of two dimensional electrons in the integral quantum Hall regime

International Nuclear Information System (INIS)

Wi, H.P.

1986-01-01

This thesis is concerned with the temperature dependent electronic transport properties of a two dimensional electron gas subject to background potential fluctuations and a perpendicular magnetic field. The author carried out an extensive temperature dependent study of the transport coefficients, in the region of an integral quantum plateau, in an In/sub x/Ga/sub 1-x/As/InP heterostructure for 4.2K 10 cm -2 meV -1 ) even at the middle between two Landau levels, which is unexpected from model calculations based on short ranged randomness. In addition, the different T dependent behavior of rho/sub xx/ between the states in the tails and those near the center of a Landau level, indicates the existence of different electron states in a Landau level. Additionally, the author reports T-dependent transport measurements in the transition region between two quantum plateaus in several different materials

Spin-orbit coupling, electron transport and pairing instabilities in two-dimensional square structures

Energy Technology Data Exchange (ETDEWEB)

Kocharian, Armen N. [Department of Physics, California State University, Los Angeles, CA 90032 (United States); Fernando, Gayanath W.; Fang, Kun [Department of Physics, University of Connecticut, Storrs, Connecticut 06269 (United States); Palandage, Kalum [Department of Physics, Trinity College, Hartford, Connecticut 06106 (United States); Balatsky, Alexander V. [AlbaNova University Center Nordita, SE-106 91 Stockholm (Sweden)

2016-05-15

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.

Spin-orbit coupling, electron transport and pairing instabilities in two-dimensional square structures

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.

A mobile-mobile transport model for simulating reactive transport in connected heterogeneous fields

Science.gov (United States)

Lu, Chunhui; Wang, Zhiyuan; Zhao, Yue; Rathore, Saubhagya Singh; Huo, Jinge; Tang, Yuening; Liu, Ming; Gong, Rulan; Cirpka, Olaf A.; Luo, Jian

2018-05-01

Mobile-immobile transport models can be effective in reproducing heavily tailed breakthrough curves of concentration. However, such models may not adequately describe transport along multiple flow paths with intermediate velocity contrasts in connected fields. We propose using the mobile-mobile model for simulating subsurface flow and associated mixing-controlled reactive transport in connected fields. This model includes two local concentrations, one in the fast- and the other in the slow-flow domain, which predict both the concentration mean and variance. The normalized total concentration variance within the flux is found to be a non-monotonic function of the discharge ratio with a maximum concentration variance at intermediate values of the discharge ratio. We test the mobile-mobile model for mixing-controlled reactive transport with an instantaneous, irreversible bimolecular reaction in structured and connected random heterogeneous domains, and compare the performance of the mobile-mobile to the mobile-immobile model. The results indicate that the mobile-mobile model generally predicts the concentration breakthrough curves (BTCs) of the reactive compound better. Particularly, for cases of an elliptical inclusion with intermediate hydraulic-conductivity contrasts, where the travel-time distribution shows bimodal behavior, the prediction of both the BTCs and maximum product concentration is significantly improved. Our results exemplify that the conceptual model of two mobile domains with diffusive mass transfer in between is in general good for predicting mixing-controlled reactive transport, and particularly so in cases where the transfer in the low-conductivity zones is by slow advection rather than diffusion.

Numerical studies of unsteady coherent structures and transport in two-dimensional flows

Energy Technology Data Exchange (ETDEWEB)

Hesthaven, J.S.

1995-08-01

The dynamics of unsteady two-dimensional coherent structures in various physical systems is studied through direct numerical solution of the dynamical equations using spectral methods. The relation between the Eulerian and the Lagrangian auto-correlation functions in two-dimensional homogeneous, isotropic turbulence is studied. A simple analytic expression for the Eulerian and Lagrangian auto-correlation function for the fluctuating velocity field is derived solely on the basis of the one-dimensional power spectrum. The long-time evolution of monopolar and dipolar vortices in anisotropic systems relevant for geophysics and plasma physics is studied by direct numerical solution. Transport properties and spatial reorganization of vortical structures are found to depend strongly on the initial conditions. Special attention is given to the dynamics of strong monopoles and the development of unsteady tripolar structures. The development of coherent structures in fluid flows, incompressible as well as compressible, is studied by novel numerical schemes. The emphasis is on the development of spectral methods sufficiently advanced as to allow for detailed and accurate studies of the self-organizing processes. (au) 1 ill., 94 refs.

Improvement of the efficiency of two-dimensional multigroup transport calculations assuming isotropic reflection with multilevel spatial discretisation

International Nuclear Information System (INIS)

Stankovski, Z.; Zmijarevic, I.

1987-06-01

This paper presents two approximations used in multigroup two-dimensional transport calculations in large, very homogeneous media: isotropic reflection together with recently proposed group-dependent spatial representations. These approximations are implemented as standard options in APOLLO 2 assembly transport code. Presented example calculations show that significant savings in computational costs are obtained while preserving the overall accuracy

Transport stochastic multi-dimensional media

International Nuclear Information System (INIS)

Haran, O.; Shvarts, D.

1996-01-01

Many physical phenomena evolve according to known deterministic rules, but in a stochastic media in which the composition changes in space and time. Examples to such phenomena are heat transfer in turbulent atmosphere with non uniform diffraction coefficients, neutron transfer in boiling coolant of a nuclear reactor and radiation transfer through concrete shields. The results of measurements conducted upon such a media are stochastic by nature, and depend on the specific realization of the media. In the last decade there has been a considerable efforts to describe linear particle transport in one dimensional stochastic media composed of several immiscible materials. However, transport in two or three dimensional stochastic media has been rarely addressed. The important effect in multi-dimensional transport that does not appear in one dimension is the ability to bypass obstacles. The current work is an attempt to quantify this effect. (authors)

Transport stochastic multi-dimensional media

Energy Technology Data Exchange (ETDEWEB)

Haran, O; Shvarts, D [Israel Atomic Energy Commission, Beersheba (Israel). Nuclear Research Center-Negev; Thiberger, R [Ben-Gurion Univ. of the Negev, Beersheba (Israel)

1996-12-01

Many physical phenomena evolve according to known deterministic rules, but in a stochastic media in which the composition changes in space and time. Examples to such phenomena are heat transfer in turbulent atmosphere with non uniform diffraction coefficients, neutron transfer in boiling coolant of a nuclear reactor and radiation transfer through concrete shields. The results of measurements conducted upon such a media are stochastic by nature, and depend on the specific realization of the media. In the last decade there has been a considerable efforts to describe linear particle transport in one dimensional stochastic media composed of several immiscible materials. However, transport in two or three dimensional stochastic media has been rarely addressed. The important effect in multi-dimensional transport that does not appear in one dimension is the ability to bypass obstacles. The current work is an attempt to quantify this effect. (authors).

VS2DRTI: Simulating Heat and Reactive Solute Transport in Variably Saturated Porous Media.

Science.gov (United States)

Healy, Richard W; Haile, Sosina S; Parkhurst, David L; Charlton, Scott R

2018-01-29

Variably saturated groundwater flow, heat transport, and solute transport are important processes in environmental phenomena, such as the natural evolution of water chemistry of aquifers and streams, the storage of radioactive waste in a geologic repository, the contamination of water resources from acid-rock drainage, and the geologic sequestration of carbon dioxide. Up to now, our ability to simulate these processes simultaneously with fully coupled reactive transport models has been limited to complex and often difficult-to-use models. To address the need for a simple and easy-to-use model, the VS2DRTI software package has been developed for simulating water flow, heat transport, and reactive solute transport through variably saturated porous media. The underlying numerical model, VS2DRT, was created by coupling the flow and transport capabilities of the VS2DT and VS2DH models with the equilibrium and kinetic reaction capabilities of PhreeqcRM. Flow capabilities include two-dimensional, constant-density, variably saturated flow; transport capabilities include both heat and multicomponent solute transport; and the reaction capabilities are a complete implementation of geochemical reactions of PHREEQC. The graphical user interface includes a preprocessor for building simulations and a postprocessor for visual display of simulation results. To demonstrate the simulation of multiple processes, the model is applied to a hypothetical example of injection of heated waste water to an aquifer with temperature-dependent cation exchange. VS2DRTI is freely available public domain software. © 2018, National Ground Water Association.

Reactive Transport in a Pipe in Soluble Rock: a Theoretical and Experimental Study

Science.gov (United States)

Li, W.; Opolot, M.; Sousa, R.; Einstein, H. H.

2015-12-01

Reactive transport processes within the dominant underground flow pathways such as fractures can lead to the widening or narrowing of rock fractures, potentially altering the flow and transport processes in the fractures. A flow-through experiment was designed to study the reactive transport process in a pipe in soluble rock to serve as a simplified representation of a fracture in soluble rock. Assumptions were made to formulate the problem as three coupled, one-dimensional partial differential equations: one for the flow, one for the transport and one for the radius change due to dissolution. Analytical and numerical solutions were developed to predict the effluent concentration and the change in pipe radius. The positive feedback of the radius increase is captured by the experiment and the numerical model. A comparison between the experiment and the simulation results demonstrates the validity of the analytical and numerical models.

The reactive transport benchmark proposed by GdR MoMaS: presentation and first results

Energy Technology Data Exchange (ETDEWEB)

Carrayrou, J. [Institut de Mecanique des Fluides et des Solides, UMR ULP-CNRS 7507, 67 - Strasbourg (France); Lagneau, V. [Ecole des Mines de Paris, Centre de Geosciences, 77 - Fontainebleau (France)

2007-07-01

We present here the actual context of reactive transport modelling and the major numerical challenges. GdR MoMaS proposes a benchmark on reactive transport. We present this benchmark and some results obtained on it by two reactive transport codes HYTEC and SPECY. (authors)

The reactive transport benchmark proposed by GdR MoMaS: presentation and first results

International Nuclear Information System (INIS)

Carrayrou, J.; Lagneau, V.

2007-01-01

We present here the actual context of reactive transport modelling and the major numerical challenges. GdR MoMaS proposes a benchmark on reactive transport. We present this benchmark and some results obtained on it by two reactive transport codes HYTEC and SPECY. (authors)

Two-dimensional radiation shielding optimization analysis of spent fuel transport container

International Nuclear Information System (INIS)

Tian Yingnan; Chen Yixue; Yang Shouhai

2013-01-01

The intelligent radiation shielding optimization design software platform is a one-dimensional multi-target radiation shielding optimization program which is developed on the basis of the genetic algorithm program and one-dimensional discrete ordinate program-ANISN. This program was applied in the optimization design analysis of the spent fuel transport container radiation shielding. The multi-objective optimization calculation model of the spent fuel transport container radiation shielding was established, and the optimization calculation of the spent fuel transport container weight and radiation dose rate was carried by this program. The calculation results were checked by Monte-Carlo program-MCNP/4C. The results show that the weight of the optimized spent fuel transport container decreases to 81.1% of the origin and the radiation dose rate decreases to below 65.4% of the origin. The maximum deviation between the calculated values from the program and the MCNP is below 5%. The results show that the optimization design scheme is feasible and the calculation result is correct. (authors)

Fringe-controlled biodegradation under dynamic conditions: quasi 2-D flow-through experiments and reactive-transport modeling.

Science.gov (United States)

Eckert, Dominik; Kürzinger, Petra; Bauer, Robert; Griebler, Christian; Cirpka, Olaf A

2015-01-01

Biodegradation in contaminated aquifers has been shown to be most pronounced at the fringe of contaminant plumes, where mixing of contaminated water and ambient groundwater, containing dissolved electron acceptors, stimulates microbial activity. While physical mixing of contaminant and electron acceptor by transverse dispersion has been shown to be the major bottleneck for biodegradation in steady-state plumes, so far little is known on the effect of flow and transport dynamics (caused, e.g., by a seasonally fluctuating groundwater table) on biodegradation in these systems. Towards this end we performed experiments in quasi-two-dimensional flow-through microcosms on aerobic toluene degradation by Pseudomonas putida F1. Plume dynamics were simulated by vertical alteration of the toluene plume position and experimental results were analyzed by reactive-transport modeling. We found that, even after disappearance of the toluene plume for two weeks, the majority of microorganisms stayed attached to the sediment and regained their full biodegradation potential within two days after reappearance of the toluene plume. Our results underline that besides microbial growth, also maintenance and dormancy are important processes that affect biodegradation performance under transient environmental conditions and therefore deserve increased consideration in future reactive-transport modeling. Copyright © 2014 Elsevier B.V. All rights reserved.

Solving the two-dimensional stationary transport equation with the aid of the nodal method

International Nuclear Information System (INIS)

Mesina, M.

1976-07-01

In this document the two-dimensional stationary transport equation for the geometry of a fuel assembly or for a system of square boxes has been formulated as an algebraic eigenvalue problem, and the solution was achieved with the computer code NODE 2 which was developed for this purpose. (orig.) [de

Accounting for the Decreasing Reaction Potential of Heterogeneous Aquifers in a Stochastic Framework of Aquifer-Scale Reactive Transport

Science.gov (United States)

Loschko, Matthias; Wöhling, Thomas; Rudolph, David L.; Cirpka, Olaf A.

2018-01-01

Many groundwater contaminants react with components of the aquifer matrix, causing a depletion of the aquifer's reactivity with time. We discuss conceptual simplifications of reactive transport that allow the implementation of a decreasing reaction potential in reactive-transport simulations in chemically and hydraulically heterogeneous aquifers without relying on a fully explicit description. We replace spatial coordinates by travel-times and use the concept of relative reactivity, which represents the reaction-partner supply from the matrix relative to a reference. Microorganisms facilitating the reactions are not explicitly modeled. Solute mixing is neglected. Streamlines, obtained by particle tracking, are discretized in travel-time increments with variable content of reaction partners in the matrix. As exemplary reactive system, we consider aerobic respiration and denitrification with simplified reaction equations: Dissolved oxygen undergoes conditional zero-order decay, nitrate follows first-order decay, which is inhibited in the presence of dissolved oxygen. Both reactions deplete the bioavailable organic carbon of the matrix, which in turn determines the relative reactivity. These simplifications reduce the computational effort, facilitating stochastic simulations of reactive transport on the aquifer scale. In a one-dimensional test case with a more detailed description of the reactions, we derive a potential relationship between the bioavailable organic-carbon content and the relative reactivity. In a three-dimensional steady-state test case, we use the simplified model to calculate the decreasing denitrification potential of an artificial aquifer over 200 years in an ensemble of 200 members. We demonstrate that the uncertainty in predicting the nitrate breakthrough in a heterogeneous aquifer decreases with increasing scale of observation.

Simulation of variable-density flow and transport of reactive and nonreactive solutes during a tracer test at Cape Cod, Massachusetts

Science.gov (United States)

Zhang, Hubao; Schwartz, Frank W.; Wood, Warren W.; Garabedian, S.P.; LeBlanc, D.R.

1998-01-01

A multispecies numerical code was developed to simulate flow and mass transport with kinetic adsorption in variable-density flow systems. The two-dimensional code simulated the transport of bromide (Br−), a nonreactive tracer, and lithium (Li+), a reactive tracer, in a large-scale tracer test performed in a sand-and-gravel aquifer at Cape Cod, Massachusetts. A two-fraction kinetic adsorption model was implemented to simulate the interaction of Li+ with the aquifer solids. Initial estimates for some of the transport parameters were obtained from a nonlinear least squares curve-fitting procedure, where the breakthrough curves from column experiments were matched with one-dimensional theoretical models. The numerical code successfully simulated the basic characteristics of the two plumes in the tracer test. At early times the centers of mass of Br− and Li+ sank because the two plumes were closely coupled to the density-driven velocity field. At later times the rate of downward movement in the Br− plume due to gravity slowed significantly because of dilution by dispersion. The downward movement of the Li+ plume was negligible because the two plumes moved in locally different velocity regimes, where Li+ transport was retarded relative to Br−. The maximum extent of downward transport of the Li+ plume was less than that of the Br− plume. This study also found that at early times the downward movement of a plume created by a three-dimensional source could be much more extensive than the case with a two-dimensional source having the same cross-sectional area. The observed shape of the Br− plume at Cape Cod was simulated by adding two layers with different hydraulic conductivities at shallow depth across the region. The large dispersion and asymmetrical shape of the Li+ plume were simulated by including kinetic adsorption-desorption reactions.

Explicit finite-difference solution of two-dimensional solute transport with periodic flow in homogenous porous media

Directory of Open Access Journals (Sweden)

Djordjevich Alexandar

2017-12-01

Full Text Available The two-dimensional advection-diffusion equation with variable coefficients is solved by the explicit finitedifference method for the transport of solutes through a homogenous two-dimensional domain that is finite and porous. Retardation by adsorption, periodic seepage velocity, and a dispersion coefficient proportional to this velocity are permitted. The transport is from a pulse-type point source (that ceases after a period of activity. Included are the firstorder decay and zero-order production parameters proportional to the seepage velocity, and periodic boundary conditions at the origin and at the end of the domain. Results agree well with analytical solutions that were reported in the literature for special cases. It is shown that the solute concentration profile is influenced strongly by periodic velocity fluctuations. Solutions for a variety of combinations of unsteadiness of the coefficients in the advection-diffusion equation are obtainable as particular cases of the one demonstrated here. This further attests to the effectiveness of the explicit finite difference method for solving two-dimensional advection-diffusion equation with variable coefficients in finite media, which is especially important when arbitrary initial and boundary conditions are required.

An analytical approach for a nodal formulation of a two-dimensional fixed-source neutron transport problem in heterogeneous medium

Energy Technology Data Exchange (ETDEWEB)

Basso Barichello, Liliane; Dias da Cunha, Rudnei [Universidade Federal do Rio Grande do Sul, Porto Alegre, RS (Brazil). Inst. de Matematica; Becker Picoloto, Camila [Universidade Federal do Rio Grande do Sul, Porto Alegre, RS (Brazil). Programa de Pos-Graduacao em Engenharia Mecanica; Tres, Anderson [Universidade Federal do Rio Grande do Sul, Porto Alegre, RS (Brazil). Programa de Pos-Graduacao em Matematica Aplicada

2015-05-15

A nodal formulation of a fixed-source two-dimensional neutron transport problem, in Cartesian geometry, defined in a heterogeneous medium, is solved by an analytical approach. Explicit expressions, in terms of the spatial variables, are derived for averaged fluxes in each region in which the domain is subdivided. The procedure is an extension of an analytical discrete ordinates method, the ADO method, for the solution of the two-dimensional homogeneous medium case. The scheme is developed from the discrete ordinates version of the two-dimensional transport equation along with the level symmetric quadrature scheme. As usual for nodal schemes, relations between the averaged fluxes and the unknown angular fluxes at the contours are introduced as auxiliary equations. Numerical results are in agreement with results available in the literature.

Global vertical mass transport by clouds - A two-dimensional model study

International Nuclear Information System (INIS)

Olofsson, Mats

1988-05-01

A two-dimensional global dispersion model, where vertical transport in the troposphere carried out by convective as well as by frontal cloud systems is explicitly treated, is developed from an existing diffusion model. A parameterization scheme for the cloud transport, based on global cloud statistics, is presented. The model has been tested by using Kr-85, Rn-222 and SO 2 as tracers. Comparisons have been made with observed distributions of these tracers, but also with model results without the cloud transport, using eddy diffusion as the primary means of vertical transport. The model results indicate that for trace species with a turnover time of days to weeks, the introduction of cloud-transport gives much more realistic simulations of their vertical distribution. Layers of increased mixing ratio with height, which can be found in real atmosphere, are reproduced in our cloud-transport model profiles, but can never be simulated with a pure eddy diffusion model. The horizontal transport in the model, by advection and eddy diffusion, gives a realistic distribution between the hemispheres of the more long-lived tracers (Kr-85). A combination of vertical transport by convective and frontal cloud systems is shown to improve the model simulations, compared to limiting it to convective transport only. The importance of including cumulus clouds in the convective transport scheme, in addition to the efficient transport by cumulonimbus clouds, is discussed. The model results are shown to be more sensitive to the vertical detrainment distribution profile than to the absolute magnitude of the vertical mass transport. The scavenging processes for SO 2 are parameterized without the introduction of detailed chemistry. An enhanced removal, due to the increased contact with droplets in the in-cloud lifting process, is introduced in the model. (author)

Modification of the finite element heat and mass transfer code (FEHMN) to model multicomponent reactive transport

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

Influence of Dzyaloshinskii-Moriya interaction and ballistic spin transport in the two and three-dimensional Heisenberg model

Science.gov (United States)

Lima, L. S.

2018-06-01

We study the effect of Dzyaloshisnkii-Moriya interaction on spin transport in the two and three-dimensional Heisenberg antiferromagnetic models in the square lattice and cubic lattice respectively. For the three-dimensional model, we obtain a large peak for the spin conductivity and therefore a finite AC conductivity. For the two-dimensional model, we have gotten the AC spin conductivity tending to the infinity at ω → 0 limit and a suave decreasing in the spin conductivity with increase of ω. We obtain a small influence of the Dzyaloshinskii-Moriya interaction on the spin conductivity in all cases analyzed.

Two-dimensional beam profiles and one-dimensional projections

Science.gov (United States)

Findlay, D. J. S.; Jones, B.; Adams, D. J.

2018-05-01

One-dimensional projections of improved two-dimensional representations of transverse profiles of particle beams are proposed for fitting to data from harp-type monitors measuring beam profiles on particle accelerators. Composite distributions, with tails smoothly matched on to a central (inverted) parabola, are shown to give noticeably better fits than single gaussian and single parabolic distributions to data from harp-type beam profile monitors all along the proton beam transport lines to the two target stations on the ISIS Spallation Neutron Source. Some implications for inferring beam current densities on the beam axis are noted.

RTk/SN Solutions of the Two-Dimensional Multigroup Transport Equations in Hexagonal Geometry

International Nuclear Information System (INIS)

Valle, Edmundo del; Mund, Ernest H.

2004-01-01

This paper describes an extension to the hexagonal geometry of some weakly discontinuous nodal finite element schemes developed by Hennart and del Valle for the two-dimensional discrete ordinates transport equation in quadrangular geometry. The extension is carried out in a way similar to the extension to the hexagonal geometry of nodal element schemes for the diffusion equation using a composite mapping technique suggested by Hennart, Mund, and del Valle. The combination of the weakly discontinuous nodal transport scheme and the composite mapping is new and is detailed in the main section of the paper. The algorithm efficiency is shown numerically through some benchmark calculations on classical problems widely referred to in the literature

Revealing origin of quasi-one dimensional current transport in defect rich two dimensional materials

DEFF Research Database (Denmark)

Lotz, Mikkel Rønne; Boll, Mads; Hansen, Ole

2014-01-01

to a non-uniform current flow characteristic of lower dimensionality. In this work, simulations based on a finite element method together with a Monte Carlo approach are used to establish the transition from 2D to quasi-1D current transport, when applying a micro four-point probe to measure on 2D...... conductors with an increasing amount of line-shaped defects. Clear 2D and 1D signatures are observed at low and high defect densities, respectively, and current density plots reveal the presence of current channels or branches in defect configurations yielding 1D current transport. A strong correlation...

The discrete cones method for two-dimensional neutron transport calculations

International Nuclear Information System (INIS)

Watanabe, Y.; Maynard, C.W.

1986-01-01

A novel method, the discrete cones method (DC/sub N/), is proposed as an alternative to the discrete ordinates method (S/sub N/) for solutions of the two-dimensional neutron transport equation. The new method utilizes a new concept, discrete cones, which are made by partitioning a unit spherical surface that the direction vector of particles covers. In this method particles in a cone are simultaneously traced instead of those in discrete directions so that an anomaly of the S/sub N/ method, the ray effects, can be eliminated. The DC/sub N/ method has been formulated for X-Y geometry and a program has been creaed by modifying the standard S/sub N/ program TWOTRAN-II. Our sample calculations demonstrate a strong mitigation of the ray effects without a computing cost penalty

Parallel processing of two-dimensional Sn transport calculations

International Nuclear Information System (INIS)

Uematsu, M.

1997-01-01

A parallel processing method for the two-dimensional S n transport code DOT3.5 has been developed to achieve a drastic reduction in computation time. In the proposed method, parallelization is achieved with angular domain decomposition and/or space domain decomposition. The calculational speed of parallel processing by angular domain decomposition is largely influenced by frequent communications between processing elements. To assess parallelization efficiency, sample problems with up to 32 x 32 spatial meshes were solved with a Sun workstation using the PVM message-passing library. As a result, parallel calculation using 16 processing elements, for example, was found to be nine times as fast as that with one processing element. As for parallel processing by geometry segmentation, the influence of processing element communications on computation time is small; however, discontinuity at the segment boundary degrades convergence speed. To accelerate the convergence, an alternate sweep of angular flux in conjunction with space domain decomposition and a two-step rescaling method consisting of segmentwise rescaling and ordinary pointwise rescaling have been developed. By applying the developed method, the number of iterations needed to obtain a converged flux solution was reduced by a factor of 2. As a result, parallel calculation using 16 processing elements was found to be 5.98 times as fast as the original DOT3.5 calculation

Tuning spin transport across two-dimensional organometallic junctions

Science.gov (United States)

Liu, Shuanglong; Wang, Yun-Peng; Li, Xiangguo; Fry, James N.; Cheng, Hai-Ping

2018-01-01

We study via first-principles modeling and simulation two-dimensional spintronic junctions made of metal-organic frameworks consisting of two Mn-phthalocyanine ferromagnetic metal leads and semiconducting Ni-phthalocyanine channels of various lengths. These systems exhibit a large tunneling magnetoresistance ratio; the transmission functions of such junctions can be tuned using gate voltage by three orders of magnitude. We find that the origin of this drastic change lies in the orbital alignment and hybridization between the leads and the center electronic states. With physical insight into the observed on-off phenomenon, we predict a gate-controlled spin current switch based on two-dimensional crystallines and offer general guidelines for designing spin junctions using 2D materials.

The simulation of a two-dimensional (2D) transport problem in a rectangular region with Lattice Boltzmann method with two-relaxation-time

Science.gov (United States)

Sugiyanto, S.; Hardyanto, W.; Marwoto, P.

2018-03-01

Transport phenomena are found in many problems in many engineering and industrial sectors. We analyzed a Lattice Boltzmann method with Two-Relaxation Time (LTRT) collision operators for simulation of pollutant moving through the medium as a two-dimensional (2D) transport problem in a rectangular region model. This model consists of a 2D rectangular region with 54 length (x), 27 width (y), and it has isotropic homogeneous medium. Initially, the concentration is zero and is distributed evenly throughout the region of interest. A concentration of 1 is maintained at 9 < y < 18, whereas the concentration of zero is maintained at 0 < y < 9 and 18 < y < 27. A specific discharge (Darcy velocity) of 1.006 is assumed. A diffusion coefficient of 0.8333 is distributed uniformly with a uniform porosity of 0.35. A computer program is written in MATLAB to compute the concentration of pollutant at any specified place and time. The program shows that LTRT solution with quadratic equilibrium distribution functions (EDFs) and relaxation time τa=1.0 are in good agreement result with other numerical solutions methods such as 3DLEWASTE (Hybrid Three-dimensional Lagrangian-Eulerian Finite Element Model of Waste Transport Through Saturated-Unsaturated Media) obtained by Yeh and 3DFEMWATER-LHS (Three-dimensional Finite Element Model of Water Flow Through Saturated-Unsaturated Media with Latin Hypercube Sampling) obtained by Hardyanto.

Transport properties of diazonium functionalized graphene: chiral two-dimensional hole gases

International Nuclear Information System (INIS)

Huang Ping; Jing Long; Zhu Huarui; Gao Xueyun

2012-01-01

The electric transport properties of diazonium functionalized graphene (DFG) were investigated. The temperature dependence of the resistivity (ρ-T) and the Shubnikov-de Haas oscillation of the DFG revealed two-dimensional hole gas (2DHG) behaviors. The DFGs exhibited unusual weak localization behaviors in which both inelastic and chirality-breaking elastic scattering processes should be taken into account, meaning that graphene chirality was maintained. Because of the giant decrease in the diffusion coefficient, the scattering rates remained relatively low in the presence of suppression of the scattering lengths. The decreases of both the mean free path and the Fermi velocity were responsible for the suppression of the diffusion coefficient and hence the charge mobility. (paper)

SeSBench - An initiative to benchmark reactive transport models for environmental subsurface processes

Science.gov (United States)

Jacques, Diederik

2017-04-01

As soil functions are governed by a multitude of interacting hydrological, geochemical and biological processes, simulation tools coupling mathematical models for interacting processes are needed. Coupled reactive transport models are a typical example of such coupled tools mainly focusing on hydrological and geochemical coupling (see e.g. Steefel et al., 2015). Mathematical and numerical complexity for both the tool itself or of the specific conceptual model can increase rapidly. Therefore, numerical verification of such type of models is a prerequisite for guaranteeing reliability and confidence and qualifying simulation tools and approaches for any further model application. In 2011, a first SeSBench -Subsurface Environmental Simulation Benchmarking- workshop was held in Berkeley (USA) followed by four other ones. The objective is to benchmark subsurface environmental simulation models and methods with a current focus on reactive transport processes. The final outcome was a special issue in Computational Geosciences (2015, issue 3 - Reactive transport benchmarks for subsurface environmental simulation) with a collection of 11 benchmarks. Benchmarks, proposed by the participants of the workshops, should be relevant for environmental or geo-engineering applications; the latter were mostly related to radioactive waste disposal issues - excluding benchmarks defined for pure mathematical reasons. Another important feature is the tiered approach within a benchmark with the definition of a single principle problem and different sub problems. The latter typically benchmarked individual or simplified processes (e.g. inert solute transport, simplified geochemical conceptual model) or geometries (e.g. batch or one-dimensional, homogeneous). Finally, three codes should be involved into a benchmark. The SeSBench initiative contributes to confidence building for applying reactive transport codes. Furthermore, it illustrates the use of those type of models for different

Post Audit of a Field Scale Reactive Transport Model of Uranium at a Former Mill Site

Science.gov (United States)

Curtis, G. P.

2015-12-01

Reactive transport of hexavalent uranium (U(VI)) in a shallow alluvial aquifer at a former uranium mill tailings site near Naturita CO has been monitored for nearly 30 years by the US Department of Energy and the US Geological Survey. Groundwater at the site has high concentrations of chloride, alkalinity and U(VI) as a owing to ore processing at the site from 1941 to 1974. We previously calibrated a multicomponent reactive transport model to data collected at the site from 1986 to 2001. A two dimensional nonreactive transport model used a uniform hydraulic conductivity which was estimated from observed chloride concentrations and tritium helium age dates. A reactive transport model for the 2km long site was developed by including an equilibrium U(VI) surface complexation model calibrated to laboratory data and calcite equilibrium. The calibrated model reproduced both nonreactive tracers as well as the observed U(VI), pH and alkalinity. Forward simulations for the period 2002-2015 conducted with the calibrated model predict significantly faster natural attenuation of U(VI) concentrations than has been observed by the persistent high U(VI) concentrations at the site. Alternative modeling approaches are being evaluating evaluated using recent data to determine if the persistence can be explained by multirate mass transfer models developed from experimental observations at the column scale(~0.2m), the laboratory tank scale (~2m), the field tracer test scale (~1-4m) or geophysical observation scale (~1-5m). Results of this comparison should provide insight into the persistence of U(VI) plumes and improved management options.

Two-dimensional full-core transport theory Benchmarks for the WWER reactors

International Nuclear Information System (INIS)

Petkov, P.T.

2002-01-01

Several two-dimensional full-core real geometry many-group steady-state problems for the WWER-440 and WWER-1000 reactors have been solved by the MARIKO code, based on the method of characteristics. The reference transport theory solutions include assembly-wise and pin-wise power distributions. Homogenized two-group diffusion parameters and discontinuity factors have been calculated by MARIKO for each assembly type both for the whole assembly and for each cell in the smallest sector of symmetry, using the B1 method for calculation of the critical spectrum. Accurate albedo-type boundary conditions have been calculated by MARIKO for the core-reflector and core-absorber boundaries, both for each outer assembly face and for each outer cell face. Comparison with the reference solutions of the two-group nodal diffusion code SPPS-1.6 and the few-group fine-mesh diffusion codes HEX2DA and HEX2DB are presented (Authors)

Advective and diffusive contributions to reactive gas transport during pyrite oxidation in the unsaturated zone

DEFF Research Database (Denmark)

Binning, Philip John; Postma, Diederik Jan; Russel, T.F.

2007-01-01

Pyrite oxidation in unsaturated mine waste rock dumps and soils is limited by the supply of oxygen from the atmosphere. In models, oxygen transport through the subsurface is often assumed to be driven by diffusion. However, oxygen comprises 23.2% by mass of dry air, and when oxygen is consumed at...... parameters; for example, the time to approach steady state depends exponentially on the distance between the soil surface and the subsurface reactive zone. Copyright 2007 by the American Geophysical Union....... at depth in the unsaturated zone, a pressure gradient is created between the reactive zone and the ground surface, causing a substantial advective air flow into the subsurface. To determine the balance between advective and diffusive transport, a one-dimensional multicomponent unsaturated zone gas...

Proton and hydrogen transport through two-dimensional monolayers

International Nuclear Information System (INIS)

Seel, Max; Pandey, Ravindra

2016-01-01

Diffusion of protons and hydrogen atoms in representative two-dimensional materials is investigated. Specifically, density functional calculations were performed on graphene, hexagonal boron nitride (h-BN), phosphorene, silicene, and molybdenum disulfide (MoS 2 ) monolayers to study the surface interaction and penetration barriers for protons and hydrogen atoms employing finite cluster models. The calculated barrier heights correlate approximately with the size of the opening formed by the three-fold open sites in the monolayers considered. They range from 1.56 eV (proton) and 4.61 eV (H) for graphene to 0.12 eV (proton) and 0.20 eV (H) for silicene. The results indicate that only graphene and h-BN monolayers have the potential for membranes with high selective permeability. The MoS 2 monolayer behaves differently: protons and H atoms become trapped between the outer S layers in the Mo plane in a well with a depth of 1.56 eV (proton) and 1.5 eV (H atom), possibly explaining why no proton transport was detected, suggesting MoS 2 as a hydrogen storage material instead. For graphene and h-BN, off-center proton penetration reduces the barrier to 1.38 eV for graphene and 0.11 eV for h-BN. Furthermore, Pt acting as a substrate was found to have a negligible effect on the barrier height. In defective graphene, the smallest barrier for proton diffusion (1.05 eV) is found for an oxygen-terminated defect. Therefore, it seems more likely that thermal protons can penetrate a monolayer of h-BN but not graphene and defects are necessary to facilitate the proton transport in graphene. (paper)

Proton and hydrogen transport through two-dimensional monolayers

Science.gov (United States)

Seel, Max; Pandey, Ravindra

2016-06-01

Diffusion of protons and hydrogen atoms in representative two-dimensional materials is investigated. Specifically, density functional calculations were performed on graphene, hexagonal boron nitride (h-BN), phosphorene, silicene, and molybdenum disulfide (MoS2) monolayers to study the surface interaction and penetration barriers for protons and hydrogen atoms employing finite cluster models. The calculated barrier heights correlate approximately with the size of the opening formed by the three-fold open sites in the monolayers considered. They range from 1.56 eV (proton) and 4.61 eV (H) for graphene to 0.12 eV (proton) and 0.20 eV (H) for silicene. The results indicate that only graphene and h-BN monolayers have the potential for membranes with high selective permeability. The MoS2 monolayer behaves differently: protons and H atoms become trapped between the outer S layers in the Mo plane in a well with a depth of 1.56 eV (proton) and 1.5 eV (H atom), possibly explaining why no proton transport was detected, suggesting MoS2 as a hydrogen storage material instead. For graphene and h-BN, off-center proton penetration reduces the barrier to 1.38 eV for graphene and 0.11 eV for h-BN. Furthermore, Pt acting as a substrate was found to have a negligible effect on the barrier height. In defective graphene, the smallest barrier for proton diffusion (1.05 eV) is found for an oxygen-terminated defect. Therefore, it seems more likely that thermal protons can penetrate a monolayer of h-BN but not graphene and defects are necessary to facilitate the proton transport in graphene.

Phase behavior and reactive transport of partial melt in heterogeneous mantle model

Science.gov (United States)

Jordan, J.; Hesse, M. A.

2013-12-01

The reactive transport of partial melt is the key process that leads to the chemical and physical differentiation of terrestrial planets and smaller celestial bodies. The essential role of the lithological heterogeneities during partial melting of the mantle is increasingly recognized. How far can enriched melts propagate while interacting with the ambient mantle? Can the melt flow emanating from a fertile heterogeneity be localized through a reactive infiltration feedback in a model without exogenous factors or contrived initial conditions? A full understanding of the role of heterogeneities requires reactive melt transport models that account for the phase behavior of major elements. Previous work on reactive transport in the mantle focuses on trace element partitioning; we present the first nonlinear chromatographic analysis of reactive melt transport in systems with binary solid solution. Our analysis shows that reactive melt transport in systems with binary solid solution leads to the formation of two separate reaction fronts: a slow melting/freezing front along which enthalpy change is dominant and a fast dissolution/precipitation front along which compositional changes are dominated by an ion-exchange process over enthalpy change. An intermediate state forms between these two fronts with a bulk-rock composition and enthalpy that are not necessarily bounded by the bulk-rock composition and enthalpy of either the enriched heterogeneity or the depleted ambient mantle. The formation of this intermediate state makes it difficult to anticipate the porosity changes and hence the stability of reaction fronts. Therefore, we develop a graphical representation for the solution that allows identification of the intermediate state by inspection, for all possible bulk-rock compositions and enthalpies of the heterogeneity and the ambient mantle. We apply the analysis to the partial melting of an enriched heterogeneity. This leads to the formation of moving precipitation

Three-dimensional tokamak equilibria and stellarators with two-dimensional magnetic symmetry

International Nuclear Information System (INIS)

Garabedian, P.R.

1997-01-01

Three-dimensional computer codes have been developed to simulate equilibrium, stability and transport in tokamaks and stellarators. Bifurcated solutions of the tokamak problem suggest that three-dimensional effects may be more important than has generally been thought. Extensive calculations have led to the discovery of a stellarator configuration with just two field periods and with aspect ratio 3.2 that has a magnetic field spectrum B mn with toroidal symmetry. Numerical studies of equilibrium, stability and transport for this new device, called the Modular Helias-like Heliac 2 (MHH2), will be presented. (author)

Development of numerical methods for reactive transport

International Nuclear Information System (INIS)

Bouillard, N.

2006-12-01

When a radioactive waste is stored in deep geological disposals, it is expected that the waste package will be damaged under water action (concrete leaching, iron corrosion). Then, to understand these damaging processes, chemical reactions and solutes transport are modelled. Numerical simulations of reactive transport can be done sequentially by the coupling of several codes. This is the case of the software platform ALLIANCES which is developed jointly with CEA, ANDRA and EDF. Stiff reactions like precipitation-dissolution are crucial for the radioactive waste storage applications, but standard sequential iterative approaches like Picard's fail in solving rapidly reactive transport simulations with such stiff reactions. In the first part of this work, we focus on a simplified precipitation and dissolution process: a system made up with one solid species and two aqueous species moving by diffusion is studied mathematically. It is assumed that a precipitation dissolution reaction occurs in between them, and it is modelled by a discontinuous kinetics law of unknown sign. By using monotonicity properties, the convergence of a finite volume scheme on admissible mesh is proved. Existence of a weak solution is obtained as a by-product of the convergence of the scheme. The second part is dedicated to coupling algorithms which improve Picard's method and can be easily used in an existing coupling code. By extending previous works, we propose a general and adaptable framework to solve nonlinear systems. Indeed by selecting special options, we can either recover well known methods, like nonlinear conjugate gradient methods, or design specific method. This algorithm has two main steps, a preconditioning one and an acceleration one. This algorithm is tested on several examples, some of them being rather academical and others being more realistic. We test it on the 'three species model'' example. Other reactive transport simulations use an external chemical code CHESS. For a

The discrete cones methods for two-dimensional neutral particle transport problems with voids

International Nuclear Information System (INIS)

Watanabe, Y.; Maynard, C.W.

1983-01-01

One of the most widely applied deterministic methods for time-independent, two-dimensional neutron transport calculations is the discrete ordinates method (DSN). The DSN solution, however, fails to be accurate in a void due to the ray effect. In order to circumvent this drawback, the authors have been developing a novel approximation: the discrete cones method (DCN), where a group of particles in a cone are simultaneously traced instead of particles in discrete directions for the DSN method. Programs, which apply to the DSN method in a non-vacuum region and the DCN method in a void, have been written for transport calculations in X-Y coordinates. The solutions for test problems demonstrate mitigation of the ray effect in voids without loosing the computational efficiency of the DSN method

Velocity and Dispersion for a Two-Dimensional Random Walk

International Nuclear Information System (INIS)

Li Jinghui

2009-01-01

In the paper, we consider the transport of a two-dimensional random walk. The velocity and the dispersion of this two-dimensional random walk are derived. It mainly show that: (i) by controlling the values of the transition rates, the direction of the random walk can be reversed; (ii) for some suitably selected transition rates, our two-dimensional random walk can be efficient in comparison with the one-dimensional random walk. Our work is motivated in part by the challenge to explain the unidirectional transport of motor proteins. When the motor proteins move at the turn points of their tracks (i.e., the cytoskeleton filaments and the DNA molecular tubes), some of our results in this paper can be used to deal with the problem. (general)

Verification of three dimensional triangular prismatic discrete ordinates transport code ENSEMBLE-TRIZ by comparison with Monte Carlo code GMVP

International Nuclear Information System (INIS)

Homma, Y.; Moriwaki, H.; Ikeda, K.; Ohdi, S.

2013-01-01

This paper deals with the verification of the 3 dimensional triangular prismatic discrete ordinates transport calculation code ENSEMBLE-TRIZ by comparison with the multi-group Monte Carlo calculation code GMVP in a large fast breeder reactor. The reactor is a 750 MWe electric power sodium cooled reactor. Nuclear characteristics are calculated at the beginning of cycle of an initial core and at the beginning and the end of cycle of an equilibrium core. According to the calculations, the differences between the two methodologies are smaller than 0.0002 Δk in the multiplication factor, relatively about 1% in the control rod reactivity, and 1% in the sodium void reactivity. (authors)

Probing Carrier Transport and Structure-Property Relationship of Highly Ordered Organic Semiconductors at the Two-Dimensional Limit.

Science.gov (United States)

Zhang, Yuhan; Qiao, Jingsi; Gao, Si; Hu, Fengrui; He, Daowei; Wu, Bing; Yang, Ziyi; Xu, Bingchen; Li, Yun; Shi, Yi; Ji, Wei; Wang, Peng; Wang, Xiaoyong; Xiao, Min; Xu, Hangxun; Xu, Jian-Bin; Wang, Xinran

2016-01-08

One of the basic assumptions in organic field-effect transistors, the most fundamental device unit in organic electronics, is that charge transport occurs two dimensionally in the first few molecular layers near the dielectric interface. Although the mobility of bulk organic semiconductors has increased dramatically, direct probing of intrinsic charge transport in the two-dimensional limit has not been possible due to excessive disorders and traps in ultrathin organic thin films. Here, highly ordered single-crystalline mono- to tetralayer pentacene crystals are realized by van der Waals (vdW) epitaxy on hexagonal BN. We find that the charge transport is dominated by hopping in the first conductive layer, but transforms to bandlike in subsequent layers. Such an abrupt phase transition is attributed to strong modulation of the molecular packing by interfacial vdW interactions, as corroborated by quantitative structural characterization and density functional theory calculations. The structural modulation becomes negligible beyond the second conductive layer, leading to a mobility saturation thickness of only ∼3  nm. Highly ordered organic ultrathin films provide a platform for new physics and device structures (such as heterostructures and quantum wells) that are not possible in conventional bulk crystals.

A three-dimensional neutron transport benchmark solution

International Nuclear Information System (INIS)

Ganapol, B.D.; Kornreich, D.E.

1993-01-01

For one-group neutron transport theory in one dimension, several powerful analytical techniques have been developed to solve the neutron transport equation, including Caseology, Wiener-Hopf factorization, and Fourier and Laplace transform methods. In addition, after a Fourier transform in the transverse plane and formulation of a pseudo problem, two-dimensional (2-D) and three-dimensional (3-D) problems can be solved using the techniques specifically developed for the one-dimensional (1-D) case. Numerical evaluation of the resulting expressions requiring an inversion in the transverse plane have been successful for 2-D problems but becomes exceedingly difficult in the 3-D case. In this paper, we show that by using the symmetry along the beam direction, a 2-D problem can be transformed into a 3-D problem in an infinite medium. The numerical solution to the 3-D problem is then demonstrated. Thus, a true 3-D transport benchmark solution can be obtained from a well-established numerical solution to a 2-D problem

ANAUSN - a one-dimensional multigroup SN transport theory module for the AUS reactor neutronics system

International Nuclear Information System (INIS)

Clancy, B.E.

1982-05-01

ANAUSN is a general purpose, one-dimensional discrete ordinate transport theory program which has access to AUS datapools. Fixed source, reactivity and a variety of criticality search calculations can be performed. The program can be operated as a module in the AUS scheme or as a stand-alone program

Real rock-microfluidic flow cell: A test bed for real-time in situ analysis of flow, transport, and reaction in a subsurface reactive transport environment.

Science.gov (United States)

Singh, Rajveer; Sivaguru, Mayandi; Fried, Glenn A; Fouke, Bruce W; Sanford, Robert A; Carrera, Martin; Werth, Charles J

2017-09-01

Physical, chemical, and biological interactions between groundwater and sedimentary rock directly control the fundamental subsurface properties such as porosity, permeability, and flow. This is true for a variety of subsurface scenarios, ranging from shallow groundwater aquifers to deeply buried hydrocarbon reservoirs. Microfluidic flow cells are now commonly being used to study these processes at the pore scale in simplified pore structures meant to mimic subsurface reservoirs. However, these micromodels are typically fabricated from glass, silicon, or polydimethylsiloxane (PDMS), and are therefore incapable of replicating the geochemical reactivity and complex three-dimensional pore networks present in subsurface lithologies. To address these limitations, we developed a new microfluidic experimental test bed, herein called the Real Rock-Microfluidic Flow Cell (RR-MFC). A porous 500μm-thick real rock sample of the Clair Group sandstone from a subsurface hydrocarbon reservoir of the North Sea was prepared and mounted inside a PDMS microfluidic channel, creating a dynamic flow-through experimental platform for real-time tracking of subsurface reactive transport. Transmitted and reflected microscopy, cathodoluminescence microscopy, Raman spectroscopy, and confocal laser microscopy techniques were used to (1) determine the mineralogy, geochemistry, and pore networks within the sandstone inserted in the RR-MFC, (2) analyze non-reactive tracer breakthrough in two- and (depth-limited) three-dimensions, and (3) characterize multiphase flow. The RR-MFC is the first microfluidic experimental platform that allows direct visualization of flow and transport in the pore space of a real subsurface reservoir rock sample, and holds potential to advance our understandings of reactive transport and other subsurface processes relevant to pollutant transport and cleanup in groundwater, as well as energy recovery. Copyright © 2017 Elsevier B.V. All rights reserved.

Coupled Modeling of Rhizosphere and Reactive Transport Processes

Science.gov (United States)

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.

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

International Nuclear Information System (INIS)

Zhang, Fan; Yeh, Gour-Tsyh; Parker, Jack C.; Brooks, Scott C; Pace, Molly; Kim, Young Jin; Jardine, Philip M.; Watson, David B.

2007-01-01

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

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

Science.gov (United States)

Zhang, Fan; Yeh, Gour-Tsyh; Parker, Jack C; Brooks, Scott C; Pace, Molly N; Kim, Young-Jin; Jardine, Philip M; Watson, David B

2007-06-16

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

Collisional plasma transport: two-dimensional scalar formulation of the initial boundary value problem and quasi one-dimensional models

International Nuclear Information System (INIS)

Mugge, J.W.

1979-10-01

The collisional plasma transport problem is formulated as an initial boundary value problem for general characteristic boundary conditions. Starting from the full set of hydrodynamic and electrodynamic equations an expansion in the electron-ion mass ratio together with a multiple timescale method yields simplified equations on each timescale. On timescales where many collisions have taken place for the simplified equations the initial boundary value problem is formulated. Through the introduction of potentials a two-dimensional scalar formulation in terms of quasi-linear integro-differential equations of second order for a domain consisting of plasma and vacuum sub-domains is obtained. (Auth.)

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

Efficient modeling of reactive transport phenomena by a multispecies random walk coupled to chemical equilibrium

International Nuclear Information System (INIS)

Pfingsten, W.

1996-01-01

Safety assessments for radioactive waste repositories require a detailed knowledge of physical, chemical, hydrological, and geological processes for long time spans. In the past, individual models for hydraulics, transport, or geochemical processes were developed more or less separately to great sophistication for the individual processes. Such processes are especially important in the near field of a waste repository. Attempts have been made to couple at least two individual processes to get a more adequate description of geochemical systems. These models are called coupled codes; they couple predominantly a multicomponent transport model with a chemical reaction model. Here reactive transport is modeled by the sequentially coupled code MCOTAC that couples one-dimensional advective, dispersive, and diffusive transport with chemical equilibrium complexation and precipitation/dissolution reactions in a porous medium. Transport, described by a random walk of multispecies particles, and chemical equilibrium calculations are solved separately, coupled only by an exchange term. The modular-structured code was applied to incongruent dissolution of hydrated silicate gels, to movement of multiple solid front systems, and to an artificial, numerically difficult heterogeneous redox problem. These applications show promising features with respect to applicability to relevant problems and possibilities of extensions

Analytical simulation of two dimensional advection dispersion ...

African Journals Online (AJOL)

The study was designed to investigate the analytical simulation of two dimensional advection dispersion equation of contaminant transport. The steady state flow condition of the contaminant transport where inorganic contaminants in aqueous waste solutions are disposed of at the land surface where it would migrate ...

Analytical Simulation of Two Dimensional Advection Dispersion ...

African Journals Online (AJOL)

ADOWIE PERE

ABSTRACT: The study was designed to investigate the analytical simulation of two dimensional advection dispersion equation of contaminant transport. The steady state flow condition of the contaminant transport where inorganic contaminants in aqueous waste solutions are disposed of at the land surface where it would ...

New approach in two-dimensional fluid modeling of edge plasma transport with high intermittency due to blobs and edge localized modes

International Nuclear Information System (INIS)

Pigarov, A. Yu.; Krasheninnikov, S. I.; Rognlien, T. D.

2011-01-01

A new approach is proposed to simulate intermittent, non-diffusive plasma transport (via blobs and filaments of edge localized modes (ELMs)) observed in the tokamak edge region within the framework of two-dimensional transport codes. This approach combines the inherently three-dimensional filamentary structures associated with an ensemble of blobs into a macro-blob in the two-dimensional poloidal cross-section and advects the macro-blob ballistically across the magnetic field, B. Intermittent transport is represented as a sequence of macro-blobs appropriately seeded in the edge plasma according to experimental statistics. In this case, the code is capable of reproducing both the long-scale temporal evolution of the background plasma and the fast spatiotemporal dynamics of blobs. We report the results from a two-dimensional edge plasma code modeling of a single macro-blob dynamics, and its interaction with initially stationary background plasma as well as with material surfaces. The mechanisms of edge plasma particle and energy losses from macro-blobs are analyzed. The effects of macro-blob sizes and advection velocity on edge plasma profiles are studied. The macro-blob impact on power loading and sputtering rates on the chamber wall and on inner and outer divertor plates is discussed. Temporal evolution of particle inventory of the edge plasma perturbed by macro-blobs is analyzed. Application of macro-blobs to ELM modeling is highlighted.

Residence-time framework for modeling multicomponent reactive transport in stream hyporheic zones

Science.gov (United States)

Painter, S. L.; Coon, E. T.; Brooks, S. C.

2017-12-01

Process-based models for transport and transformation of nutrients and contaminants in streams require tractable representations of solute exchange between the stream channel and biogeochemically active hyporheic zones. Residence-time based formulations provide an alternative to detailed three-dimensional simulations and have had good success in representing hyporheic exchange of non-reacting solutes. We extend the residence-time formulation for hyporheic transport to accommodate general multicomponent reactive transport. To that end, the integro-differential form of previous residence time models is replaced by an equivalent formulation based on a one-dimensional advection dispersion equation along the channel coupled at each channel location to a one-dimensional transport model in Lagrangian travel-time form. With the channel discretized for numerical solution, the associated Lagrangian model becomes a subgrid model representing an ensemble of streamlines that are diverted into the hyporheic zone before returning to the channel. In contrast to the previous integro-differential forms of the residence-time based models, the hyporheic flowpaths have semi-explicit spatial representation (parameterized by travel time), thus allowing coupling to general biogeochemical models. The approach has been implemented as a stream-corridor subgrid model in the open-source integrated surface/subsurface modeling software ATS. We use bedform-driven flow coupled to a biogeochemical model with explicit microbial biomass dynamics as an example to show that the subgrid representation is able to represent redox zonation in sediments and resulting effects on metal biogeochemical dynamics in a tractable manner that can be scaled to reach scales.

Some efficient Lagrangian mesh finite elements encoded in ZEPHYR for two dimensional transport calculations

International Nuclear Information System (INIS)

Mordant, Maurice.

1981-04-01

To solve a multigroup stationary neutron transport equation in two-dimensional geometries (X-Y), (R-O) or (R-Z) generally on uses discrete ordinates and rectangular meshes. The way to do it is then well known, well documented and somewhat obvious. If one needs to treat awkward geometries or distorted meshes, things are not so easy and the way to do it is no longer straightforward. We have studied this problem at Limeil Nuclear Center and as an alternative to Monte Carlo methods and code we have implemented in ZEPHYR code at least two efficient finite element solutions for Lagrangian meshes involving any kind of triangles and quadrilaterals

Fluid-rock interaction: A reactive transport approach

Energy Technology Data Exchange (ETDEWEB)

Steefel, C.; Maher, K.

2009-04-01

Fluid-rock interaction (or water-rock interaction, as it was more commonly known) is a subject that has evolved considerably in its scope over the years. Initially its focus was primarily on interactions between subsurface fluids of various temperatures and mostly crystalline rocks, but the scope has broadened now to include fluid interaction with all forms of subsurface materials, whether they are unconsolidated or crystalline ('fluid-solid interaction' is perhaps less euphonious). Disciplines that previously carried their own distinct names, for example, basin diagenesis, early diagenesis, metamorphic petrology, reactive contaminant transport, chemical weathering, are now considered to fall under the broader rubric of fluid-rock interaction, although certainly some of the key research questions differ depending on the environment considered. Beyond the broadening of the environments considered in the study of fluid-rock interaction, the discipline has evolved in perhaps an even more important way. The study of water-rock interaction began by focusing on geochemical interactions in the absence of transport processes, although a few notable exceptions exist (Thompson 1959; Weare et al. 1976). Moreover, these analyses began by adopting a primarily thermodynamic approach, with the implicit or explicit assumption of equilibrium between the fluid and rock. As a result, these early models were fundamentally static rather than dynamic in nature. This all changed with the seminal papers by Helgeson and his co-workers (Helgeson 1968; Helgeson et al. 1969) wherein the concept of an irreversible reaction path was formally introduced into the geochemical literature. In addition to treating the reaction network as a dynamically evolving system, the Helgeson studies introduced an approach that allowed for the consideration of a multicomponent geochemical system, with multiple minerals and species appearing as both reactants and products, at least one of which could be

Two-Dimensional Spatial Imaging of Charge Transport in Germanium Crystals at Cryogenic Temperatures

Energy Technology Data Exchange (ETDEWEB)

Moffatt, Robert [Stanford Univ., CA (United States)

2016-03-01

In this dissertation, I describe a novel apparatus for studying the transport of charge in semiconductors at cryogenic temperatures. The motivation to conduct this experiment originated from an asymmetry observed between the behavior of electrons and holes in the germanium detector crystals used by the Cryogenic Dark Matter Search (CDMS). This asymmetry is a consequence of the anisotropic propagation of electrons in germanium at cryogenic temperatures. To better model our detectors, we incorporated this effect into our Monte Carlo simulations of charge transport. The purpose of the experiment described in this dissertation is to test those models in detail. Our measurements have allowed us to discover a shortcoming in our most recent Monte Carlo simulations of electrons in germanium. This discovery would not have been possible without the measurement of the full, two-dimensional charge distribution, which our experimental apparatus has allowed for the first time at cryogenic temperatures.

Comparison of preconditioned generalized conjugate gradient methods to two-dimensional neutron and photon transport equation

International Nuclear Information System (INIS)

Chen, G.S.; Yang, D.Y.

1998-01-01

We apply and compare the preconditioned generalized conjugate gradient methods to solve the linear system equation that arises in the two-dimensional neutron and photon transport equation in this paper. Several subroutines are developed on the basis of preconditioned generalized conjugate gradient methods for time-independent, two-dimensional neutron and photon transport equation in the transport theory. These generalized conjugate gradient methods are used: TFQMR (transpose free quasi-minimal residual algorithm) CGS (conjugate gradient square algorithm), Bi-CGSTAB (bi-conjugate gradient stabilized algorithm) and QMRCGSTAB (quasi-minimal residual variant of bi-conjugate gradient stabilized algorithm). These subroutines are connected to computer program DORT. Several problems are tested on a personal computer with Intel Pentium CPU. The reasons to choose the generalized conjugate gradient methods are that the methods have better residual (equivalent to error) control procedures in the computation and have better convergent rate. The pointwise incomplete LU factorization ILU, modified pointwise incomplete LU factorization MILU, block incomplete factorization BILU and modified blockwise incomplete LU factorization MBILU are the preconditioning techniques used in the several testing problems. In Bi-CGSTAB, CGS, TFQMR and QMRCGSTAB method, we find that either CGS or Bi-CGSTAB method combined with preconditioner MBILU is the most efficient algorithm in these methods in the several testing problems. The numerical solution of flux by preconditioned CGS and Bi-CGSTAB methods has the same result as those from Cray computer, obtained by either the point successive relaxation method or the line successive relaxation method combined with Gaussian elimination

Fractional calculus phenomenology in two-dimensional plasma models

Science.gov (United States)

Gustafson, Kyle; Del Castillo Negrete, Diego; Dorland, Bill

2006-10-01

Transport processes in confined plasmas for fusion experiments, such as ITER, are not well-understood at the basic level of fully nonlinear, three-dimensional kinetic physics. Turbulent transport is invoked to describe the observed levels in tokamaks, which are orders of magnitude greater than the theoretical predictions. Recent results show the ability of a non-diffusive transport model to describe numerical observations of turbulent transport. For example, resistive MHD modeling of tracer particle transport in pressure-gradient driven turbulence for a three-dimensional plasma reveals that the superdiffusive (2̂˜t^α where α> 1) radial transport in this system is described quantitatively by a fractional diffusion equation Fractional calculus is a generalization involving integro-differential operators, which naturally describe non-local behaviors. Our previous work showed the quantitative agreement of special fractional diffusion equation solutions with numerical tracer particle flows in time-dependent linearized dynamics of the Hasegawa-Mima equation (for poloidal transport in a two-dimensional cold-ion plasma). In pursuit of a fractional diffusion model for transport in a gyrokinetic plasma, we now present numerical results from tracer particle transport in the nonlinear Hasegawa-Mima equation and a planar gyrokinetic model. Finite Larmor radius effects will be discussed. D. del Castillo Negrete, et al, Phys. Rev. Lett. 94, 065003 (2005).

The Importance of Protons in Reactive Transport Modeling

Science.gov (United States)

McNeece, C. J.; Hesse, M. A.

2014-12-01

The importance of pH in aqueous chemistry is evident; yet, its role in reactive transport is complex. Consider a column flow experiment through silica glass beads. Take the column to be saturated and flowing with solution of a distinct pH. An instantaneous change in the influent solution pH can yield a breakthrough curve with both a rarefaction and shock component (composite wave). This behavior is unique among aqueous ions in transport and is more complex than intuition would tell. Analysis of the hyperbolic limit of this physical system can explain these first order transport phenomenon. This analysis shows that transport behavior is heavily dependent on the shape of the adsorption isotherm. Hence it is clear that accurate surface chemistry models are important in reactive transport. The proton adsorption isotherm has nonconstant concavity due to the proton's ability to partition into hydroxide. An eigenvalue analysis shows that an inflection point in the adsorption isotherm allows the development of composite waves. We use electrostatic surface complexation models to calculate realistic proton adsorption isotherms. Surface characteristics such as specific surface area, and surface site density were determined experimentally. We validate the model by comparison against silica glass bead flow through experiments. When coupled to surface complexation models, the transport equation captures the timing and behavior of breakthrough curves markedly better than with commonly used Langmuir assumptions. Furthermore, we use the adsorption isotherm to predict, a priori, the transport behavior of protons across pH composition space. Expansion of the model to multicomponent systems shows that proton adsorption can force composite waves to develop in the breakthrough curves of ions that would not otherwise exhibit such behavior. Given the abundance of reactive surfaces in nature and the nonlinearity of chemical systems, we conclude that building a greater understanding of

Predictive capabilities of a two-dimensional model in the ground water transport of radionuclides

International Nuclear Information System (INIS)

Gureghian, A.B.; Beskid, N.J.; Marmer, G.J.

1978-01-01

The discharge of low-level radioactive waste into tailings ponds is a potential source of ground water contamination. The estimation of the radiological hazards related to the ground water transport of radionuclides from tailings retention systems depends on reasonably accurate estimates of the movement of both water and solute. A two-dimensional mathematical model having predictive capability for ground water flow and solute transport has been developed. The flow equation has been solved under steady-state conditions and the mass transport equation under transient conditions. The simultaneous solution of both equations is achieved through the finite element technique using isoparametric elements, based on the Galerkin formulation. However, in contrast to the flow equation solution, the weighting functions used in the solution of the mass transport equation have a non-symmetric form. The predictive capability of the model is demonstrated using an idealized case based on analyses of field data obtained from the sites of operating uranium mills. The pH of the solution, which regulates the variation of the distribution coefficient (K/sub d/) in a particular site, appears to be the most important factor in the assessment of the rate of migration of the elements considered herein

Surrogate model approach for improving the performance of reactive transport simulations

Science.gov (United States)

Jatnieks, Janis; De Lucia, Marco; Sips, Mike; Dransch, Doris

2016-04-01

Reactive transport models can serve a large number of important geoscientific applications involving underground resources in industry and scientific research. It is common for simulation of reactive transport to consist of at least two coupled simulation models. First is a hydrodynamics simulator that is responsible for simulating the flow of groundwaters and transport of solutes. Hydrodynamics simulators are well established technology and can be very efficient. When hydrodynamics simulations are performed without coupled geochemistry, their spatial geometries can span millions of elements even when running on desktop workstations. Second is a geochemical simulation model that is coupled to the hydrodynamics simulator. Geochemical simulation models are much more computationally costly. This is a problem that makes reactive transport simulations spanning millions of spatial elements very difficult to achieve. To address this problem we propose to replace the coupled geochemical simulation model with a surrogate model. A surrogate is a statistical model created to include only the necessary subset of simulator complexity for a particular scenario. To demonstrate the viability of such an approach we tested it on a popular reactive transport benchmark problem that involves 1D Calcite transport. This is a published benchmark problem (Kolditz, 2012) for simulation models and for this reason we use it to test the surrogate model approach. To do this we tried a number of statistical models available through the caret and DiceEval packages for R, to be used as surrogate models. These were trained on randomly sampled subset of the input-output data from the geochemical simulation model used in the original reactive transport simulation. For validation we use the surrogate model to predict the simulator output using the part of sampled input data that was not used for training the statistical model. For this scenario we find that the multivariate adaptive regression splines

Two dimensional electron transport in disordered and ordered distributions of magnetic flux vortices

International Nuclear Information System (INIS)

Nielsen, M.; Hedegaard, P.

1994-04-01

We have considered the conductivity properties of a two dimensional electron gas (2DEG) in two different kinds of inhomogeneous magnetic fields, i.e. a disordered distribution of magnetic flux vortices, and a periodic array of magnetic flux vortices. The work falls in two parts. In the first part we show how the phase shifts for an electron scattering on an isolated vortex, can be calculated analytically, and related to the transport properties through the differential cross section. In the second part we present numerical results for the Hall conductivity of the 2DEG in a periodic array of flux vortices found by exact diagonalization. We find characteristic spikes in the Hall conductance, when it is plotted against the filling fraction. It is argued that the spikes can be interpreted in terms of ''topological charge'' piling up across local and global gaps in the energy spectrum. (au) (23 refs.)

Two-Dimensional Space-Time Dependent Multi-group Diffusion Equation with SLOR Method

International Nuclear Information System (INIS)

Yulianti, Y.; Su'ud, Z.; Waris, A.; Khotimah, S. N.

2010-01-01

The research of two-dimensional space-time diffusion equations with SLOR (Successive-Line Over Relaxation) has been done. SLOR method is chosen because this method is one of iterative methods that does not required to defined whole element matrix. The research is divided in two cases, homogeneous case and heterogeneous case. Homogeneous case has been inserted by step reactivity. Heterogeneous case has been inserted by step reactivity and ramp reactivity. In general, the results of simulations are agreement, even in some points there are differences.

Method for coupling two-dimensional to three-dimensional discrete ordinates calculations

International Nuclear Information System (INIS)

Thompson, J.L.; Emmett, M.B.; Rhoades, W.A.; Dodds, H.L. Jr.

1985-01-01

A three-dimensional (3-D) discrete ordinates transport code, TORT, has been developed at the Oak Ridge National Laboratory for radiation penetration studies. It is not feasible to solve some 3-D penetration problems with TORT, such as a building located a large distance from a point source, because (a) the discretized 3-D problem is simply too big to fit on the computer or (b) the computing time (and corresponding cost) is prohibitive. Fortunately, such problems can be solved with a hybrid approach by coupling a two-dimensional (2-D) description of the point source, which is assumed to be azimuthally symmetric, to a 3-D description of the building, the region of interest. The purpose of this paper is to describe this hybrid methodology along with its implementation and evaluation in the DOTTOR (Discrete Ordinates to Three-dimensional Oak Ridge Transport) code

Fourier analysis of parallel block-Jacobi splitting with transport synthetic acceleration in two-dimensional geometry

International Nuclear Information System (INIS)

Rosa, M.; Warsa, J. S.; Chang, J. H.

2007-01-01

A Fourier analysis is conducted in two-dimensional (2D) Cartesian geometry for the discrete-ordinates (SN) approximation of the neutron transport problem solved with Richardson iteration (Source Iteration) and Richardson iteration preconditioned with Transport Synthetic Acceleration (TSA), using the Parallel Block-Jacobi (PBJ) algorithm. The results for the un-accelerated algorithm show that convergence of PBJ can degrade, leading in particular to stagnation of GMRES(m) in problems containing optically thin sub-domains. The results for the accelerated algorithm indicate that TSA can be used to efficiently precondition an iterative method in the optically thin case when implemented in the 'modified' version MTSA, in which only the scattering in the low order equations is reduced by some non-negative factor β<1. (authors)

Parameters estimation for reactive transport: A way to test the validity of a reactive model

Science.gov (United States)

Aggarwal, Mohit; Cheikh Anta Ndiaye, Mame; Carrayrou, Jérôme

The chemical parameters used in reactive transport models are not known accurately due to the complexity and the heterogeneous conditions of a real domain. We will present an efficient algorithm in order to estimate the chemical parameters using Monte-Carlo method. Monte-Carlo methods are very robust for the optimisation of the highly non-linear mathematical model describing reactive transport. Reactive transport of tributyltin (TBT) through natural quartz sand at seven different pHs is taken as the test case. Our algorithm will be used to estimate the chemical parameters of the sorption of TBT onto the natural quartz sand. By testing and comparing three models of surface complexation, we show that the proposed adsorption model cannot explain the experimental data.

Simulation of reactive geochemical transport in groundwater using a semi-analytical screening model

Science.gov (United States)

McNab, Walt W.

1997-10-01

A reactive geochemical transport model, based on a semi-analytical solution to the advective-dispersive transport equation in two dimensions, is developed as a screening tool for evaluating the impact of reactive contaminants on aquifer hydrogeochemistry. Because the model utilizes an analytical solution to the transport equation, it is less computationally intensive than models based on numerical transport schemes, is faster, and it is not subject to numerical dispersion effects. Although the assumptions used to construct the model preclude consideration of reactions between the aqueous and solid phases, thermodynamic mineral saturation indices are calculated to provide qualitative insight into such reactions. Test problems involving acid mine drainage and hydrocarbon biodegradation signatures illustrate the utility of the model in simulating essential hydrogeochemical phenomena.

Multi-dimensional rheology-based two-phase model for sediment transport and applications to sheet flow and pipeline scour

International Nuclear Information System (INIS)

Lee, Cheng-Hsien; Low, Ying Min; Chiew, Yee-Meng

2016-01-01

Sediment transport is fundamentally a two-phase phenomenon involving fluid and sediments; however, many existing numerical models are one-phase approaches, which are unable to capture the complex fluid-particle and inter-particle interactions. In the last decade, two-phase models have gained traction; however, there are still many limitations in these models. For example, several existing two-phase models are confined to one-dimensional problems; in addition, the existing two-dimensional models simulate only the region outside the sand bed. This paper develops a new three-dimensional two-phase model for simulating sediment transport in the sheet flow condition, incorporating recently published rheological characteristics of sediments. The enduring-contact, inertial, and fluid viscosity effects are considered in determining sediment pressure and stresses, enabling the model to be applicable to a wide range of particle Reynolds number. A k − ε turbulence model is adopted to compute the Reynolds stresses. In addition, a novel numerical scheme is proposed, thus avoiding numerical instability caused by high sediment concentration and allowing the sediment dynamics to be computed both within and outside the sand bed. The present model is applied to two classical problems, namely, sheet flow and scour under a pipeline with favorable results. For sheet flow, the computed velocity is consistent with measured data reported in the literature. For pipeline scour, the computed scour rate beneath the pipeline agrees with previous experimental observations. However, the present model is unable to capture vortex shedding; consequently, the sediment deposition behind the pipeline is overestimated. Sensitivity analyses reveal that model parameters associated with turbulence have strong influence on the computed results.

User's guide for TWOHEX: a code package for two-dimensional, neutral-particle transport in equilateral triangular meshes

International Nuclear Information System (INIS)

Walters, W.F.; Brinkley, F.W.; Marr, D.R.

1984-10-01

TWOHEX solves the two-dimensional multigroup transport equation on an equilateral triangular mesh in the x,y plane. Both regular and adjoint, inhomogeneous (fixed source) and homogeneous problems are solved. Three problem domains are treated by TWOHEX. The whole core domain is a 60 0 parallelogram with vacuum boundary conditions on each face. The third core domain is a 120 0 parallelogram with two vacuum and two rotational boundary conditions. The sixth core domain is a 60 0 parallelogram with two vacuum and two rotational boundary conditions. General anisotropic scattering is allowed and an anisotropic inhomogeneous source may be input as cell averages

Electrical detection of spin transport in Si two-dimensional electron gas systems

Science.gov (United States)

Chang, Li-Te; Fischer, Inga Anita; Tang, Jianshi; Wang, Chiu-Yen; Yu, Guoqiang; Fan, Yabin; Murata, Koichi; Nie, Tianxiao; Oehme, Michael; Schulze, Jörg; Wang, Kang L.

2016-09-01

Spin transport in a semiconductor-based two-dimensional electron gas (2DEG) system has been attractive in spintronics for more than ten years. The inherent advantages of high-mobility channel and enhanced spin-orbital interaction promise a long spin diffusion length and efficient spin manipulation, which are essential for the application of spintronics devices. However, the difficulty of making high-quality ferromagnetic (FM) contacts to the buried 2DEG channel in the heterostructure systems limits the potential developments in functional devices. In this paper, we experimentally demonstrate electrical detection of spin transport in a high-mobility 2DEG system using FM Mn-germanosilicide (Mn(Si0.7Ge0.3)x) end contacts, which is the first report of spin injection and detection in a 2DEG confined in a Si/SiGe modulation doped quantum well structure (MODQW). The extracted spin diffusion length and lifetime are l sf = 4.5 μm and {τ }{{s}}=16 {{ns}} at 1.9 K respectively. Our results provide a promising approach for spin injection into 2DEG system in the Si-based MODQW, which may lead to innovative spintronic applications such as spin-based transistor, logic, and memory devices.

Mechanical transport in two-dimensional networks of fractures

International Nuclear Information System (INIS)

Endo, H.K.

1984-04-01

The objectives of this research are to evaluate directional mechanical transport parameters for anisotropic fracture systems, and to determine if fracture systems behave like equivalent porous media. The tracer experiments used to measure directional tortuosity, longitudinal geometric dispersivity, and hydraulic effective porosity are conducted with a uniform flow field and measurements are made from the fluid flowing within a test section where linear length of travel is constant. Since fluid flow and mechanical transport are coupled processes, the directional variations of specific discharge and hydraulic effective porosity are measured in regions with constant hydraulic gradients to evaluate porous medium equivalence for the two processes, respectively. If the fracture region behaves like an equivalent porous medium, the system has the following stable properties: (1) specific discharge is uniform in any direction and can be predicted from a permeability tensor; and (2) hydraulic effective porosity is directionally stable. Fracture systems with two parallel sets of continuous fractures satisfy criterion 1. However, in these systems hydraulic effective porosity is directionally dependent, and thus, criterion 2 is violated. Thus, for some fracture systems, fluid flow can be predicted using porous media assumptions, but it may not be possible to predict transport using porous media assumptions. Two discontinuous fracture systems were studied which satisfied both criteria. Hydraulic effective porosity for both systems has a value between rock effective porosity and total porosity. A length-density analysis (LDS) of Canadian fracture data shows that porous media equivalence for fluid flow and transport is likely when systems have narrow aperture distributions. 54 references, 90 figures, 7 tables

Two-dimensional Haar wavelet Collocation Method for the solution of Stationary Neutron Transport Equation in a homogeneous isotropic medium

International Nuclear Information System (INIS)

Patra, A.; Saha Ray, S.

2014-01-01

Highlights: • A stationary transport equation has been solved using the technique of Haar wavelet Collocation Method. • This paper intends to provide the great utility of Haar wavelets to nuclear science problem. • In the present paper, two-dimensional Haar wavelets are applied. • The proposed method is mathematically very simple, easy and fast. - Abstract: This paper emphasizes on finding the solution for a stationary transport equation using the technique of Haar wavelet Collocation Method (HWCM). Haar wavelet Collocation Method is efficient and powerful in solving wide class of linear and nonlinear differential equations. Recently Haar wavelet transform has gained the reputation of being a very effective tool for many practical applications. This paper intends to provide the great utility of Haar wavelets to nuclear science problem. In the present paper, two-dimensional Haar wavelets are applied for solution of the stationary Neutron Transport Equation in homogeneous isotropic medium. The proposed method is mathematically very simple, easy and fast. To demonstrate about the efficiency of the method, one test problem is discussed. It can be observed from the computational simulation that the numerical approximate solution is much closer to the exact solution

Contaminant transport in the sub-surface soil of an uncontrolled landfill site in China: site investigation and two-dimensional numerical analysis.

Science.gov (United States)

Xie, Haijian; Chen, Yunmin; Thomas, Hywel R; Sedighi, Majid; Masum, Shakil A; Ran, Qihua

2016-02-01

A field investigation of contaminant transport beneath and around an uncontrolled landfill site in Huainan in China is presented in this paper. The research aimed at studying the migration of some chemicals present in the landfill leachate into the surrounding clayey soils after 17 years of landfill operation. The concentrations of chloride and sodium ions in the pore water of soil samples collected at depths up to 15 m were obtained through an extensive site investigation. The contents of organic matter in the soil samples were also determined. A two-dimensional numerical study of the reactive transport of sodium and chloride ion in the soil strata beneath and outside the landfill is also presented. The numerical modelling approach adopted is based on finite element/finite difference techniques. The domain size of approximately 300 × 30 m has been analysed and major chemical transport parameters/mechanisms are established via a series of calibration exercises. Numerical simulations were then performed to predict the long-term behaviour of the landfill in relation to the chemicals studied. The lateral migration distance of the chloride ions was more than 40 m which indicates that the advection and mechanical dispersion are the dominant mechanism controlling the contaminant transport at this site. The results obtained from the analysis of chloride and sodium migration also indicated a non-uniform advective flow regime of ions with depth, which were localised in the first few metres of the soil beneath the disposal site. The results of long-term simulations of contaminant transport indicated that the concentrations of ions can be 10 to 30 times larger than that related to the allowable limit of concentration values. The results of this study may be of application and interest in the assessment of potential groundwater and soil contamination at this site with a late Pleistocene clayey soil. The obtained transport properties of the soils and the contaminant transport

Flux and reactive contributions to electron transport in methane

International Nuclear Information System (INIS)

Ness, K.F.; Nolan, A.M.

2000-01-01

A previously developed theoretical analysis (Nolan et al. 1997) is applied to the study of electron transport in methane for reduced electric fields in the range 1 to 1000 Td. The technique of analysis identifies the flux and reactive components of the measurable transport, without resort to the two-term approximation. A comparison of the results of the Monte Carlo method with those of a multiterm Boltzmann equation analysis (Ness and Robson 1986) shows good agreement. The sensitivity of the modelled electron transport to post-ionisation energy partitioning is studied by comparison of three ionisation energy partitioning regimes at moderate (300 Td) and high (1000 Td) values of the reduced electric field. Copyright (2000) CSIRO Australia

Modeling of flow and reactive transport in IPARS

KAUST Repository

Wheeler, Mary Fanett

2012-03-11

In this work, we describe a number of efficient and locally conservative methods for subsurface flow and reactive transport that have been or are currently being implemented in the IPARS (Integrated Parallel and Accurate Reservoir Simulator). For flow problems, we consider discontinuous Galerkin (DG) methods and mortar mixed finite element methods. For transport problems, we employ discontinuous Galerkin methods and Godunov-mixed methods. For efficient treatment of reactive transport simulations, we present a number of state-of-the-art dynamic mesh adaptation strategies and implementations. Operator splitting approaches and iterative coupling techniques are also discussed. Finally, numerical examples are provided to illustrate the capability of IPARS to treat general biogeochemistry as well as the effectivity of mesh adaptations with DG for transport. © 2012 Bentham Science Publishers. All rights reserved.

Gray and multigroup radiation transport models for two-dimensional binary stochastic media using effective opacities

International Nuclear Information System (INIS)

Olson, Gordon L.

2016-01-01

One-dimensional models for the transport of radiation through binary stochastic media do not work in multi-dimensions. Authors have attempted to modify or extend the 1D models to work in multidimensions without success. Analytic one-dimensional models are successful in 1D only when assuming greatly simplified physics. State of the art theories for stochastic media radiation transport do not address multi-dimensions and temperature-dependent physics coefficients. Here, the concept of effective opacities and effective heat capacities is found to well represent the ensemble averaged transport solutions in cases with gray or multigroup temperature-dependent opacities and constant or temperature-dependent heat capacities. In every case analyzed here, effective physics coefficients fit the transport solutions over a useful range of parameter space. The transport equation is solved with the spherical harmonics method with angle orders of n=1 and 5. Although the details depend on what order of solution is used, the general results are similar, independent of angular order. - Highlights: • Gray and multigroup radiation transport is done through 2D stochastic media. • Approximate models for the mean radiation field are found for all test problems. • Effective opacities are adjusted to fit the means of stochastic media transport. • Test problems include temperature dependent opacities and heat capacities • Transport solutions are done with angle orders n=1 and 5.

Two-dimensional carbon crystals. Electrical transport in single- and double-layer graphene; Zweidimensionale Kohlenstoffkristalle. Elektrischer Transport in Einzel- und Doppellagen-Graphen

Energy Technology Data Exchange (ETDEWEB)

Schmidt, Hennrik

2012-02-03

In his work atomically thin layers of carbon, socalled graphene, are investigated. These systems exhibit outstanding electronic properties which are analysed using magnetotransport measurements. For this purpose, different types of samples are prepared, analysed and discussed. In addition to conventional single layer and single crystal bilayer systems, folded flakes with twisted planes are examined. Since monolayer graphene is a two dimensional crystal in which every atom sits at the surface, it is very sensitive to any type of perturbation. Three different cases are investigated: Firstly, dopants are removed from the surface and the change in transport properties is monitored. Secondly, the regime of small carrier concentrations is used to observe field induced recharging of inhomogeneities. Thirdly, an atomic force microscope is used to alter the graphene itself in a defined region. The implications of this modification are again investigated using magnetotransport measurements. The influence of one layer on another one is studied in decoupled two layer samples. A folded sample with separatly contacted layers is used to show transport through the folded region. For jointly contacted layers parallel transport measurements are performed to analyse screening effects of an applied electric field and substrate influence. The interaction of the two layers is shown by a significant reduction of the Fermivelocity.

Application of the three-dimensional transport code to analysis of the neutron streaming experiment

International Nuclear Information System (INIS)

Chatani, K.; Slater, C.O.

1990-01-01

The neutron streaming through an experimental mock-up of a Clinch River Breeder Reactor (CRBR) prototypic coolant pipe chaseway was recalculated with a three-dimensional discrete ordinates code. The experiment was conducted at the Tower Shielding Facility at Oak Ridge National Laboratory in 1976 and 1977. The measurement of the neutron flux, using Bonner ball detectors, indicated nine orders of attenuation in the empty pipeway, which contained two 90-deg bends and was surrounded by concrete walls. The measurement data were originally analyzed using the DOT3.5 two-dimensional discrete ordinates radiation transport code. However, the results did not agree with measurement data at the bend because of the difficulties in modeling the three-dimensional configurations using two-dimensional methods. The two-dimensional calculations used a three-step procedure in which each of the three legs making the two 90-deg bends was a separate calculation. The experiment was recently analyzed with the TORT three-dimensional discrete ordinates radiation transport code, not only to compare the calculational results with the experimental results, but also to compare with results obtained from analyses in Japan using DOT3.5, MORSE, and ENSEMBLE, which is a three-dimensional discrete ordinates radiation transport code developed in Japan

Two-Dimensional Tellurene as Excellent Thermoelectric Material

KAUST Repository

Sharma, Sitansh; Singh, Nirpendra; Schwingenschlö gl, Udo

2018-01-01

We study the thermoelectric properties of two-dimensional tellurene by first-principles calculations and semiclassical Boltzmann transport theory. The HSE06 hybrid functional results in a moderate direct band gap of 1.48 eV at the Γ point. A high

A DETERMINISTIC METHOD FOR TRANSIENT, THREE-DIMENSIONAL NUETRON TRANSPORT

International Nuclear Information System (INIS)

S. GOLUOGLU, C. BENTLEY, R. DEMEGLIO, M. DUNN, K. NORTON, R. PEVEY I.SUSLOV AND H.L. DODDS

1998-01-01

A deterministic method for solving the time-dependent, three-dimensional Boltzmam transport equation with explicit representation of delayed neutrons has been developed and evaluated. The methodology used in this study for the time variable of the neutron flux is known as the improved quasi-static (IQS) method. The position, energy, and angle-dependent neutron flux is computed deterministically by using the three-dimensional discrete ordinates code TORT. This paper briefly describes the methodology and selected results. The code developed at the University of Tennessee based on this methodology is called TDTORT. TDTORT can be used to model transients involving voided and/or strongly absorbing regions that require transport theory for accuracy. This code can also be used to model either small high-leakage systems, such as space reactors, or asymmetric control rod movements. TDTORT can model step, ramp, step followed by another step, and step followed by ramp type perturbations. It can also model columnwise rod movement can also be modeled. A special case of columnwise rod movement in a three-dimensional model of a boiling water reactor (BWR) with simple adiabatic feedback is also included. TDTORT is verified through several transient one-dimensional, two-dimensional, and three-dimensional benchmark problems. The results show that the transport methodology and corresponding code developed in this work have sufficient accuracy and speed for computing the dynamic behavior of complex multidimensional neutronic systems

Reactive dispersive contaminant transport in coastal aquifers: Numerical simulation of a reactive Henry problem

KAUST Repository

Nick, H.M.

2013-02-01

The reactive mixing between seawater and terrestrial water in coastal aquifers influences the water quality of submarine groundwater discharge. While these waters come into contact at the seawater groundwater interface by density driven flow, their chemical components dilute and react through dispersion. A larger interface and wider mixing zone may provide favorable conditions for the natural attenuation of contaminant plumes. It has been claimed that the extent of this mixing is controlled by both, porous media properties and flow conditions. In this study, the interplay between dispersion and reactive processes in coastal aquifers is investigated by means of numerical experiments. Particularly, the impact of dispersion coefficients, the velocity field induced by density driven flow and chemical component reactivities on reactive transport in such aquifers is studied. To do this, a hybrid finite-element finite-volume method and a reactive simulator are coupled, and model accuracy and applicability are assessed. A simple redox reaction is considered to describe the degradation of a contaminant which requires mixing of the contaminated groundwater and the seawater containing the terminal electron acceptor. The resulting degradation is observed for different scenarios considering different magnitudes of dispersion and chemical reactivity. Three reactive transport regimes are found: reaction controlled, reaction-dispersion controlled and dispersion controlled. Computational results suggest that the chemical components\\' reactivity as well as dispersion coefficients play a significant role on controlling reactive mixing zones and extent of contaminant removal in coastal aquifers. Further, our results confirm that the dilution index is a better alternative to the second central spatial moment of a plume to describe the mixing of reactive solutes in coastal aquifers. © 2012 Elsevier B.V.

Effect of static porosity fluctuations on reactive transport in a porous medium

Science.gov (United States)

L'Heureux, Ivan

2018-02-01

Reaction-diffusive transport phenomena in porous media are ubiquitous in engineering applications, biological and geochemical systems. The porosity field is usually random in space, but most models consider the porosity field as a well-defined deterministic function of space and time and ignore the porosity fluctuations. They use a reaction-diffusion equation written in terms of an average porosity and average concentration fields. In this contribution, we treat explicitly the effect of spatial porosity fluctuations on the dynamics of a concentration field for the case of a one-dimensional reaction-transport system with nonlinear kinetics. Three basic assumptions are considered. (i) The porosity fluctuations are assumed to have Gaussian properties and an arbitrary variance; (ii) we assume that the noise correlation length is small compared to the relevant macroscopic length scale; (iii) and we assume that the kinetics of the reactive term in the equations for the fluctuations is a self-consistently determined constant. Elimination of the fluctuating part of the concentration field from the dynamics leads to a renormalized equation involving the average concentration field. It is shown that the noise leads to a renormalized (generally smaller) diffusion coefficient and renormalized kinetics. Within the framework of the approximations used, numerical simulations are in agreement with our theory. We show that the porosity fluctuations may have a significant effect on the transport of a reactive species, even in the case of a homogeneous average porosity.

Cement reactivity in CO2 saturated brines: use of a reactive transport code to highlight key degradation mechanisms

International Nuclear Information System (INIS)

Huet, B.M.; Prevost, J.H.; Scherer, G.W.

2007-01-01

A modular reactive transport code is proposed to analyze the reactivity of cement in CO 2 saturated brine. The coupling of the transport module and the geochemical module within Dynaflow TM is derived. Both modules are coupled in a sequential iterative approach to accurately model: (1) mineral dissolution/precipitation and (2) porosity dependent transport properties. Results of the model reproduce qualitatively the dissolution of cement hydrates (C-H, C-S-H, AFm, AFt) and intermediate products (CaCO 3 ) into the brine. Slight discrepancies between modeling and experimental results were found concerning the dynamics of the mineral zoning. Results suggest that the power law relationship to model effective transport properties from porosity values is not accurate for very reactive case. (authors)

Equatorial spread F studies using SAMI3 with two-dimensional and three-dimensional electrostatics

Directory of Open Access Journals (Sweden)

H. C. Aveiro

2013-12-01

Full Text Available This letter presents a study of equatorial F region irregularities using the NRL SAMI3/ESF model, comparing results using a two-dimensional (2-D and a three-dimensional (3-D electrostatic potential solution. For the 3-D potential solution, two cases are considered for parallel plasma transport: (1 transport based on the parallel ambipolar field, and (2 transport based on the parallel electric field. The results show that the growth rate of the generalized Rayleigh–Taylor instability is not affected by the choice of the potential solution. However, differences are observed in the structures of the irregularities between the 2-D and 3-D solutions. Additionally, the plasma velocity along the geomagnetic field computed using the full 3-D solution shows complex structures that are not captured by the simplified model. This points out that only the full 3-D model is able to fully capture the complex physics of the equatorial F region.

Entropy-based critical reaction time for mixing-controlled reactive transport

DEFF Research Database (Denmark)

Chiogna, Gabriele; Rolle, Massimo

2017-01-01

Entropy-based metrics, such as the dilution index, have been proposed to quantify dilution and reactive mixing in solute transport problems. In this work, we derive the transient advection dispersion equation for the entropy density of a reactive plume. We restrict our analysis to the case where...... the concentration distribution of the transported species is Gaussian and we observe that, even in case of an instantaneous complete bimolecular reaction, dilution caused by dispersive processes dominates the entropy balance at early times and results in the net increase of the entropy density of a reactive species...

Research of three-dimensional transient reactivity feedback in fast reactor

International Nuclear Information System (INIS)

Xu Li; Shi Gong; Ma Dayuan; Yu Hong

2013-01-01

To solve the three-dimensional time-spatial kinetics feedback problems in fast reactor, a mathematical model of the direct reactivity feedback was proposed. Based on the NAS code for fast reactor and the reactivity feedback mechanism, a feedback model which combined the direct reactivity feedback and feedback reflected by the cross section variation was provided for the transient calculation. Furthermore, the fast reactor group collapsing system was added to the code, thus the real time group collapsing calculation could be realized. The isothermal elevated temperature test of CEFR was simulated by using the code. By comparing the calculation result with the test result of the temperature reactivity coefficient, the validity of the model and the code is verified. (authors)

Two-dimensional NMR studies of squash family inhibitors. Sequence-specific proton assignments and secondary structure of reactive-site hydrolyzed Cucurbita maxima trypsin inhibitor III

Energy Technology Data Exchange (ETDEWEB)

Krisnamoorthi, R.; Yuxi Gong; Chanlan Sun Lin (Kansas State Univ., Manhattan (United States)); VanderVelde, D. (Univ. of Kansas, Lawrence (United States))

1992-01-28

The solution structure of reactive-site hydrolyzed Cucurbita maxima trypsin inhibitor III (CMTI-III*) was investigated by two-dimensional proton nuclear magnetic resonance (2D NMR) spectroscopy. CMTI-III*, prepared by reacting CMTI-III with trypsin which cleaved the Arg5-Ile6 peptide bond, had the two fragments held together by a disulfide linkage. Sequence-specific {sup 1}H NMR resonance assignments were made for all the 29 amino acid residues of the protein. The secondary structure of CMTI-III*, as deduced from NOESY cross peaks and identification of slowly exchanging hydrogens, contains two turns, a 3{sub 10}-helix, and a triple-stranded {beta}-sheet. Sequential proton assignments were also made for the virgin inhibitor, CMTI-III, at pH 4.71, 30C. Comparison of backbone hydrogen chemical shifts of CMTI-III and CMTI-III* revealed significant changes for residues located far away from the reactive-site region as well as for those located near it, indicating tertiary structural changes that are transmitted through most of the 29 residues of the inhibitor protein. These chemical shift changes were relatively small compared to changes that occurred upon hydrolysis of the reactive-site peptide bond between Arg 5 and Ile6 in CMTI-III.

Modeling hydrology and reactive transport in roads: The effect of cracks, the edge, and contaminant properties

International Nuclear Information System (INIS)

Apul, Defne S.; Gardner, Kevin H.; Eighmy, T. Taylor

2007-01-01

The goal of this research was to provide a tool for regulators to evaluate the groundwater contamination from the use of virgin and secondary materials in road construction. A finite element model, HYDRUS2D, was used to evaluate generic scenarios for secondary material use in base layers. Use of generic model results for particular applications was demonstrated through a steel slag example. The hydrology and reactive transport of contaminants were modeled in a two-dimensional cross section of a road. Model simulations showed that in an intact pavement, lateral velocities from the edge towards the centerline may transport contaminants in the base layer. The dominant transport mechanisms are advection closer to the edge and diffusion closer to the centerline. A shoulder joint in the pavement allows 0.03 to 0.45 m 3 /day of infiltration per meter of joint length as a function of the base and subgrade hydrology and the rain intensity. Scenario simulations showed that salts in the base layer of pavements are depleted by 99% in the first 20 years, whereas the metals may not reach the groundwater in 20 years at any significant concentrations if the pavement is built on adsorbing soils

Time space domain decomposition methods for reactive transport - Application to CO2 geological storage

International Nuclear Information System (INIS)

Haeberlein, F.

2011-01-01

Reactive transport modelling is a basic tool to model chemical reactions and flow processes in porous media. A totally reduced multi-species reactive transport model including kinetic and equilibrium reactions is presented. A structured numerical formulation is developed and different numerical approaches are proposed. Domain decomposition methods offer the possibility to split large problems into smaller subproblems that can be treated in parallel. The class of Schwarz-type domain decomposition methods that have proved to be high-performing algorithms in many fields of applications is presented with a special emphasis on the geometrical viewpoint. Numerical issues for the realisation of geometrical domain decomposition methods and transmission conditions in the context of finite volumes are discussed. We propose and validate numerically a hybrid finite volume scheme for advection-diffusion processes that is particularly well-suited for the use in a domain decomposition context. Optimised Schwarz waveform relaxation methods are studied in detail on a theoretical and numerical level for a two species coupled reactive transport system with linear and nonlinear coupling terms. Well-posedness and convergence results are developed and the influence of the coupling term on the convergence behaviour of the Schwarz algorithm is studied. Finally, we apply a Schwarz waveform relaxation method on the presented multi-species reactive transport system. (author)

Development of numerical methods for reactive transport; Developpement de methodes numeriques pour le transport reactif

Energy Technology Data Exchange (ETDEWEB)

Bouillard, N

2006-12-15

When a radioactive waste is stored in deep geological disposals, it is expected that the waste package will be damaged under water action (concrete leaching, iron corrosion). Then, to understand these damaging processes, chemical reactions and solutes transport are modelled. Numerical simulations of reactive transport can be done sequentially by the coupling of several codes. This is the case of the software platform ALLIANCES which is developed jointly with CEA, ANDRA and EDF. Stiff reactions like precipitation-dissolution are crucial for the radioactive waste storage applications, but standard sequential iterative approaches like Picard's fail in solving rapidly reactive transport simulations with such stiff reactions. In the first part of this work, we focus on a simplified precipitation and dissolution process: a system made up with one solid species and two aqueous species moving by diffusion is studied mathematically. It is assumed that a precipitation dissolution reaction occurs in between them, and it is modelled by a discontinuous kinetics law of unknown sign. By using monotonicity properties, the convergence of a finite volume scheme on admissible mesh is proved. Existence of a weak solution is obtained as a by-product of the convergence of the scheme. The second part is dedicated to coupling algorithms which improve Picard's method and can be easily used in an existing coupling code. By extending previous works, we propose a general and adaptable framework to solve nonlinear systems. Indeed by selecting special options, we can either recover well known methods, like nonlinear conjugate gradient methods, or design specific method. This algorithm has two main steps, a preconditioning one and an acceleration one. This algorithm is tested on several examples, some of them being rather academical and others being more realistic. We test it on the 'three species model'' example. Other reactive transport simulations use an external

Development of numerical methods for reactive transport; Developpement de methodes numeriques pour le transport reactif

Energy Technology Data Exchange (ETDEWEB)

Bouillard, N

2006-12-15

When a radioactive waste is stored in deep geological disposals, it is expected that the waste package will be damaged under water action (concrete leaching, iron corrosion). Then, to understand these damaging processes, chemical reactions and solutes transport are modelled. Numerical simulations of reactive transport can be done sequentially by the coupling of several codes. This is the case of the software platform ALLIANCES which is developed jointly with CEA, ANDRA and EDF. Stiff reactions like precipitation-dissolution are crucial for the radioactive waste storage applications, but standard sequential iterative approaches like Picard's fail in solving rapidly reactive transport simulations with such stiff reactions. In the first part of this work, we focus on a simplified precipitation and dissolution process: a system made up with one solid species and two aqueous species moving by diffusion is studied mathematically. It is assumed that a precipitation dissolution reaction occurs in between them, and it is modelled by a discontinuous kinetics law of unknown sign. By using monotonicity properties, the convergence of a finite volume scheme on admissible mesh is proved. Existence of a weak solution is obtained as a by-product of the convergence of the scheme. The second part is dedicated to coupling algorithms which improve Picard's method and can be easily used in an existing coupling code. By extending previous works, we propose a general and adaptable framework to solve nonlinear systems. Indeed by selecting special options, we can either recover well known methods, like nonlinear conjugate gradient methods, or design specific method. This algorithm has two main steps, a preconditioning one and an acceleration one. This algorithm is tested on several examples, some of them being rather academical and others being more realistic. We test it on the 'three species model'' example. Other reactive transport simulations use an external chemical code CHESS. For a

Diverse anisotropy of phonon transport in two-dimensional group IV-VI compounds: A comparative study

Science.gov (United States)

Qin, Guangzhao; Qin, Zhenzhen; Fang, Wu-Zhang; Zhang, Li-Chuan; Yue, Sheng-Ying; Yan, Qing-Bo; Hu, Ming; Su, Gang

2016-05-01

New classes of two-dimensional (2D) materials beyond graphene, including layered and non-layered, and their heterostructures, are currently attracting increasing interest due to their promising applications in nanoelectronics, optoelectronics and clean energy, where thermal transport is a fundamental physical parameter. In this paper, we systematically investigated the phonon transport properties of the 2D orthorhombic group IV-VI compounds of GeS, GeSe, SnS and SnSe by solving the Boltzmann transport equation (BTE) based on first-principles calculations. Despite their similar puckered (hinge-like) structure along the armchair direction as phosphorene, the four monolayer compounds possess diverse anisotropic properties in many aspects, such as phonon group velocity, Young's modulus and lattice thermal conductivity (κ), etc. Especially, the κ along the zigzag and armchair directions of monolayer GeS shows the strongest anisotropy while monolayer SnS and SnSe show almost isotropy in phonon transport. The origin of the diverse anisotropy is fully studied and the underlying mechanism is discussed in details. With limited size, the κ could be effectively lowered, and the anisotropy could be effectively modulated by nanostructuring, which would extend the applications to nanoscale thermoelectrics and thermal management. Our study offers fundamental understanding of the anisotropic phonon transport properties of 2D materials, and would be of significance for further study, modulation and applications in emerging technologies.

An axial calculation method for accurate two-dimensional PWR core simulation

International Nuclear Information System (INIS)

Grimm, P.

1985-02-01

An axial calculation method, which improves the agreement of the multiplication factors determined by two- and three-dimensional PWR neutronic calculations, is presented. The axial buckling is determined at each time point so as to reproduce the increase of the leakage due to the flattening of the axial power distribution and the effect of the axial variation of the group constants of the fuel on the reactivity is taken into account. The results of a test example show that the differences of k-eff and cycle length between two- and three-dimensional calculations, which are unsatisfactorily large if a constant buckling is used, become negligible if the results of the axial calculation are used in the two-dimensional core simulation. (Auth.)

Surface harmonics method for two-dimensional time-dependent neutron transport problems of square-lattice nuclear reactors

Energy Technology Data Exchange (ETDEWEB)

Boyarinov, V. F.; Kondrushin, A. E.; Fomichenko, P. A. [National Research Centre Kurchatov Institute, Kurchatov Sq. 1, Moscow (Russian Federation)

2013-07-01

Time-dependent equations of the Surface Harmonics Method (SHM) have been derived from the time-dependent neutron transport equation with explicit representation of delayed neutrons for solving the two-dimensional time-dependent problems. These equations have been realized in the SUHAM-TD code. The TWIGL benchmark problem has been used for verification of the SUHAM-TD code. The results of the study showed that computational costs required to achieve necessary accuracy of the solution can be an order of magnitude less than with the use of the conventional finite difference method (FDM). (authors)

Full melting of a two-dimensional complex plasma crystal triggered by localized pulsed laser heating

Science.gov (United States)

Couëdel, L.; Nosenko, V.; Rubin-Zuzic, M.; Zhdanov, S.; Elskens, Y.; Hall, T.; Ivlev, A. V.

2018-04-01

The full melting of a two-dimensional plasma crystal was induced in a principally stable monolayer by localized laser stimulation. Two distinct behaviors of the crystal after laser stimulation were observed depending on the amount of injected energy: (i) below a well-defined threshold, the laser melted area recrystallized; (ii) above the threshold, it expanded outwards in a similar fashion to mode-coupling instability-induced melting, rapidly destroying the crystalline order of the whole complex plasma monolayer. The reported experimental observations are due to the fluid mode-coupling instability, which can pump energy into the particle monolayer at a rate surpassing the heat transport and damping rates in the energetic localized melted spot, resulting in its further growth. This behavior exhibits remarkable similarities with impulsive spot heating in ordinary reactive matter.

Intrinsic two-dimensional states on the pristine surface of tellurium

Science.gov (United States)

Li, Pengke; Appelbaum, Ian

2018-05-01

Atomic chains configured in a helical geometry have fascinating properties, including phases hosting localized bound states in their electronic structure. We show how the zero-dimensional state—bound to the edge of a single one-dimensional helical chain of tellurium atoms—evolves into two-dimensional bands on the c -axis surface of the three-dimensional trigonal bulk. We give an effective Hamiltonian description of its dispersion in k space by exploiting confinement to a virtual bilayer, and elaborate on the diminished role of spin-orbit coupling. These intrinsic gap-penetrating surface bands were neglected in the interpretation of seminal experiments, where two-dimensional transport was otherwise attributed to extrinsic accumulation layers.

Magneto-transport studies on curved two-dimensional electron gases in InGaAs-microscrolls

International Nuclear Information System (INIS)

Schumacher, O.

2007-01-01

In this thesis magneto-resistance studies on evenly curved two-dimensional electron systems in cylindric geometry are presented and discussed. A principle first introduced by Prinz and co-workers in 1998 enables us to roll up thin semiconductor layer systems by taking advantage of internal elastic strain. The radius of such a semiconductor tube can be adjusted ranging from a few nanometers up to several micrometers. The tubes' shape and place on the substrate can be defined by lithographic methods which are presented in this work. Furthermore, we show rolled-up structures containing a two-dimensional electron system in the tube wall. With a special lithographic procedure we are able to structure, to contact and to roll up these 2D-electron-gases in Hall geometry. As a result, a cylindric two-dimensional electron system is produced, which experiences a modulation of the perpendicular magnetic field component. The radius of curvature of our structures is about 10 μm, the carrier mobility is optimized to values up to 125,000 cm 2 /Vs. In transport experiments on curved Hall bars containing two dimensional electron systems two Hall bar orientations, with respect to the curvature, may be distinguished. In this work both orientations, i.e. with a Hall bar along the tube curvature as well as a Hall bar along the tube axis, are presented and discussed. Measurements on Hall bars along the curvature show signatures in the longitudinal resistance, which can be understood with the help of the Landauer-Buettiker-formalism and the model of magnetic barriers. For Hall bars oriented along the tube axis the perpendicular magnetic field component averaged over the width of the bar defines the minimum position of the Shubnikov-de Haas-oscillations as well as the slope of the Hall resistance. Furthermore, measurements on so-called van the Pauw-lamellas are presented. In this geometry the magneto-resistance shows a slope which refers to highly mobile conditions at the zero crossing of

Revealing origin of quasi-one dimensional current transport in defect rich two dimensional materials

International Nuclear Information System (INIS)

Lotz, Mikkel R.; Boll, Mads; Bøggild, Peter; Petersen, Dirch H.; Hansen, Ole; Kjær, Daniel

2014-01-01

The presence of defects in graphene have for a long time been recognized as a bottleneck for its utilization in electronic and mechanical devices. We recently showed that micro four-point probes may be used to evaluate if a graphene film is truly 2D or if defects in proximity of the probe will lead to a non-uniform current flow characteristic of lower dimensionality. In this work, simulations based on a finite element method together with a Monte Carlo approach are used to establish the transition from 2D to quasi-1D current transport, when applying a micro four-point probe to measure on 2D conductors with an increasing amount of line-shaped defects. Clear 2D and 1D signatures are observed at low and high defect densities, respectively, and current density plots reveal the presence of current channels or branches in defect configurations yielding 1D current transport. A strong correlation is found between the density filling factor and the simulation yield, the fraction of cases with 1D transport and the mean sheet conductance. The upper transition limit is shown to agree with the percolation threshold for sticks. Finally, the conductance of a square sample evaluated with macroscopic edge contacts is compared to the micro four-point probe conductance measurements and we find that the micro four-point probe tends to measure a slightly higher conductance in samples containing defects

Analytical three-dimensional neutron transport benchmarks for verification of nuclear engineering codes. Final report

International Nuclear Information System (INIS)

Ganapol, B.D.; Kornreich, D.E.

1997-01-01

Because of the requirement of accountability and quality control in the scientific world, a demand for high-quality analytical benchmark calculations has arisen in the neutron transport community. The intent of these benchmarks is to provide a numerical standard to which production neutron transport codes may be compared in order to verify proper operation. The overall investigation as modified in the second year renewal application includes the following three primary tasks. Task 1 on two dimensional neutron transport is divided into (a) single medium searchlight problem (SLP) and (b) two-adjacent half-space SLP. Task 2 on three-dimensional neutron transport covers (a) point source in arbitrary geometry, (b) single medium SLP, and (c) two-adjacent half-space SLP. Task 3 on code verification, includes deterministic and probabilistic codes. The primary aim of the proposed investigation was to provide a suite of comprehensive two- and three-dimensional analytical benchmarks for neutron transport theory applications. This objective has been achieved. The suite of benchmarks in infinite media and the three-dimensional SLP are a relatively comprehensive set of one-group benchmarks for isotropically scattering media. Because of time and resource limitations, the extensions of the benchmarks to include multi-group and anisotropic scattering are not included here. Presently, however, enormous advances in the solution for the planar Green's function in an anisotropically scattering medium have been made and will eventually be implemented in the two- and three-dimensional solutions considered under this grant. Of particular note in this work are the numerical results for the three-dimensional SLP, which have never before been presented. The results presented were made possible only because of the tremendous advances in computing power that have occurred during the past decade

One-dimensional radionuclide transport under time-varying conditions

International Nuclear Information System (INIS)

Gelbard, F.; Olague, N.E.; Longsine, D.E.

1990-01-01

This paper discusses new analytical and numerical solutions presented for one-dimensional radionuclide transport under time-varying fluid-flow conditions including radioactive decay. The analytical solution assumes that all radionuclides have identical retardation factors, and is limited to instantaneous releases. The numerical solution does not have these limitations, but is tested against the limiting case given for the analytical solution. Reasonable agreement between the two solutions was found. Examples are given for the transport of a three-member radionuclide chain transported over distances and flow rates comparable to those reported for Yucca Mountain, the proposed disposal site for high-level nuclear waste

Sensitivity Analysis and Parameter Estimation for a Reactive Transport Model of Uranium Bioremediation

Science.gov (United States)

Meyer, P. D.; Yabusaki, S.; Curtis, G. P.; Ye, M.; Fang, Y.

2011-12-01

A three-dimensional, variably-saturated flow and multicomponent biogeochemical reactive transport model of uranium bioremediation was used to generate synthetic data . The 3-D model was based on a field experiment at the U.S. Dept. of Energy Rifle Integrated Field Research Challenge site that used acetate biostimulation of indigenous metal reducing bacteria to catalyze the conversion of aqueous uranium in the +6 oxidation state to immobile solid-associated uranium in the +4 oxidation state. A key assumption in past modeling studies at this site was that a comprehensive reaction network could be developed largely through one-dimensional modeling. Sensitivity analyses and parameter estimation were completed for a 1-D reactive transport model abstracted from the 3-D model to test this assumption, to identify parameters with the greatest potential to contribute to model predictive uncertainty, and to evaluate model structure and data limitations. Results showed that sensitivities of key biogeochemical concentrations varied in space and time, that model nonlinearities and/or parameter interactions have a significant impact on calculated sensitivities, and that the complexity of the model's representation of processes affecting Fe(II) in the system may make it difficult to correctly attribute observed Fe(II) behavior to modeled processes. Non-uniformity of the 3-D simulated groundwater flux and averaging of the 3-D synthetic data for use as calibration targets in the 1-D modeling resulted in systematic errors in the 1-D model parameter estimates and outputs. This occurred despite using the same reaction network for 1-D modeling as used in the data-generating 3-D model. Predictive uncertainty of the 1-D model appeared to be significantly underestimated by linear parameter uncertainty estimates.

Two-dimensional Simulations of Correlation Reflectometry in Fusion Plasmas

International Nuclear Information System (INIS)

Valeo, E.J.; Kramer, G.J.; Nazikian, R.

2001-01-01

A two-dimensional wave propagation code, developed specifically to simulate correlation reflectometry in large-scale fusion plasmas is described. The code makes use of separate computational methods in the vacuum, underdense and reflection regions of the plasma in order to obtain the high computational efficiency necessary for correlation analysis. Simulations of Tokamak Fusion Test Reactor (TFTR) plasma with internal transport barriers are presented and compared with one-dimensional full-wave simulations. It is shown that the two-dimensional simulations are remarkably similar to the results of the one-dimensional full-wave analysis for a wide range of turbulent correlation lengths. Implications for the interpretation of correlation reflectometer measurements in fusion plasma are discussed

Cement reactivity in CO{sub 2} saturated brines: use of a reactive transport code to highlight key degradation mechanisms

Energy Technology Data Exchange (ETDEWEB)

Huet, B.M.; Prevost, J.H.; Scherer, G.W. [Princeton Univ., NJ (United States)

2007-07-01

A modular reactive transport code is proposed to analyze the reactivity of cement in CO{sub 2} saturated brine. The coupling of the transport module and the geochemical module within Dynaflow{sup TM} is derived. Both modules are coupled in a sequential iterative approach to accurately model: (1) mineral dissolution/precipitation and (2) porosity dependent transport properties. Results of the model reproduce qualitatively the dissolution of cement hydrates (C-H, C-S-H, AFm, AFt) and intermediate products (CaCO{sub 3}) into the brine. Slight discrepancies between modeling and experimental results were found concerning the dynamics of the mineral zoning. Results suggest that the power law relationship to model effective transport properties from porosity values is not accurate for very reactive case. (authors)

River networks and ecological corridors: Reactive transport on fractals, migration fronts, hydrochory

Science.gov (United States)

Bertuzzo, E.; Maritan, A.; Gatto, M.; Rodriguez-Iturbe, I.; Rinaldo, A.

2007-04-01

Moving from a recent quantitative model of the US colonization in the 19th century that relies on analytical and numerical results of reactive-diffusive transport on fractal river networks, this paper considers its generalization to include an embedded flow direction which biases transport. We explore the properties of biased reaction-dispersal models, in which the reaction rates are described by a logistic equation. The relevance of the work is related to the prediction of the role of hydrologic controls on invasion processes (of species, populations, propagules, or infective agents, depending on the specifics of reaction and transport) occurring in river basins. Exact solutions are obtained along with general numerical solutions, which are applied to fractal constructs like Peano basins and real rivers. We also explore similarities and departures from different one-dimensional invasion models where a bias is added to both the diffusion and the telegraph equations, considering their respective ecological insight. We find that the geometrical constraints imposed by the fractal networks imply strong corrections on the speed of traveling fronts that can be enhanced or smoothed by the bias. Applications to real river networks show that the chief morphological parameters affecting the front speed are those characterizing the node-to-node distances measured along the network structure. The spatial density and number of reactive sites thus prove to be a vital hydrologic control on invasions. We argue that our solutions, currently tied to the validity of the logistic growth, might be relevant to the general study of species' spreading along ecological corridors defined by the river network structure.

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

Two-dimensional model of coupled heat and moisture transport in frost-heaving soils

International Nuclear Information System (INIS)

Guymon, G.L.; Berg, R.L.; Hromadka, T.V.

1984-01-01

A two-dimensional model of coupled heat and moisture flow in frost-heaving soils is developed based upon well known equations of heat and moisture flow in soils. Numerical solution is by the nodal domain integration method which includes the integrated finite difference and the Galerkin finite element methods. Solution of the phase change process is approximated by an isothermal approach and phenomenological equations are assumed for processes occurring in freezing or thawing zones. The model has been verified against experimental one-dimensional freezing soil column data and experimental two-dimensional soil thawing tank data as well as two-dimensional soil seepage data. The model has been applied to several simple but useful field problems such as roadway embankment freezing and frost heaving

Folding two dimensional crystals by swift heavy ion irradiation

International Nuclear Information System (INIS)

Ochedowski, Oliver; Bukowska, Hanna; Freire Soler, Victor M.; Brökers, Lara; Ban-d'Etat, Brigitte; Lebius, Henning; Schleberger, Marika

2014-01-01

Ion irradiation of graphene, the showcase model of two dimensional crystals, has been successfully applied to induce various modifications in the graphene crystal. One of these modifications is the formation of origami like foldings in graphene which are created by swift heavy ion irradiation under glancing incidence angle. These foldings can be applied to locally alter the physical properties of graphene like mechanical strength or chemical reactivity. In this work we show that the formation of foldings in two dimensional crystals is not restricted to graphene but can be applied for other materials like MoS 2 and hexagonal BN as well. Further we show that chemical vapour deposited graphene forms foldings after swift heavy ion irradiation while chemical vapour deposited MoS 2 does not

Charge-spin Transport in Surface-disordered Three-dimensional Topological Insulators

Science.gov (United States)

Peng, Xingyue

As one of the most promising candidates for the building block of the novel spintronic circuit, the topological insulator (TI) has attracted world-wide interest of study. Robust topological order protected by time-reversal symmetry (TRS) makes charge transport and spin generation in TIs significantly different from traditional three-dimensional (3D) or two-dimensional (2D) electronic systems. However, to date, charge transport and spin generation in 3D TIs are still primarily modeled as single-surface phenomena, happening independently on top and bottom surfaces. In this dissertation, I will demonstrate via both experimental findings and theoretical modeling that this "single surface'' theory neither correctly describes a realistic 3D TI-based device nor reveals the amazingly distinct physical picture of spin transport dynamics in 3D TIs. Instead, I present a new viewpoint of the spin transport dynamics where the role of the insulating yet topologically non-trivial bulk of a 3D TI becomes explicit. Within this new theory, many mysterious transport and magneto-transport anomalies can be naturally explained. The 3D TI system turns out to be more similar to its low dimensional sibling--2D TI rather than some other systems sharing the Dirac dispersion, such as graphene. This work not only provides valuable fundamental physical insights on charge-spin transport in 3D TIs, but also offers important guidance to the design of 3D TI-based spintronic devices.

Heat transport in two-dimensional materials by directly solving the phonon Boltzmann equation under Callaway's dual relaxation model

Science.gov (United States)

Guo, Yangyu; Wang, Moran

2017-10-01

The single mode relaxation time approximation has been demonstrated to greatly underestimate the lattice thermal conductivity of two-dimensional materials due to the collective effect of phonon normal scattering. Callaway's dual relaxation model represents a good approximation to the otherwise ab initio solution of the phonon Boltzmann equation. In this work we develop a discrete-ordinate-method (DOM) scheme for the numerical solution of the phonon Boltzmann equation under Callaway's model. Heat transport in a graphene ribbon with different geometries is modeled by our scheme, which produces results quite consistent with the available molecular dynamics, Monte Carlo simulations, and experimental measurements. Callaway's lattice thermal conductivity model with empirical boundary scattering rates is examined and shown to overestimate or underestimate the direct DOM solution. The length convergence of the lattice thermal conductivity of a rectangular graphene ribbon is explored and found to depend appreciably on the ribbon width, with a semiquantitative correlation provided between the convergence length and the width. Finally, we predict the existence of a phonon Knudsen minimum in a graphene ribbon only at a low system temperature and isotope concentration so that the average normal scattering rate is two orders of magnitude stronger than the intrinsic resistive one. The present work will promote not only the methodology for the solution of the phonon Boltzmann equation but also the theoretical modeling and experimental detection of hydrodynamic phonon transport in two-dimensional materials.

Two-dimensional heat conducting simulation of plasma armatures

International Nuclear Information System (INIS)

Huerta, M.A.; Boynton, G.

1991-01-01

This paper reports on our development of a two-dimensional MHD code to simulate internal motions in a railgun plasma armature. The authors use the equations of resistive MHD, with Ohmic heating, and radiation heat transport. The authors use a Flux Corrected Transport code to advance all quantities in time. Our runs show the development of complex flows, subsequent shedding of secondary arcs, and a drop in the acceleration of the armature

Two-dimensional simulation of reactive diffusion in binary systems

Czech Academy of Sciences Publication Activity Database

Svoboda, Jiří; Stopka, J.; Fischer, F. D.

2014-01-01

Roč. 95, DEC (2014), s. 309-315 ISSN 0927-0256 R&D Projects: GA ČR(CZ) GA14-24252S Institutional support: RVO:68081723 Keywords : Phase transformation * Diffusion-controlled interface migration * Reactive diffusion * Multiphase system * Intermetallic compounds Subject RIV: BJ - Thermodynamics Impact factor: 2.131, year: 2014

From conservative to reactive transport under diffusion-controlled conditions

Science.gov (United States)

Babey, Tristan; de Dreuzy, Jean-Raynald; Ginn, Timothy R.

2016-05-01

We assess the possibility to use conservative transport information, such as that contained in transit time distributions, breakthrough curves and tracer tests, to predict nonlinear fluid-rock interactions in fracture/matrix or mobile/immobile conditions. Reference simulated data are given by conservative and reactive transport simulations in several diffusive porosity structures differing by their topological organization. Reactions includes nonlinear kinetically controlled dissolution and desorption. Effective Multi-Rate Mass Transfer models (MRMT) are calibrated solely on conservative transport information without pore topology information and provide concentration distributions on which effective reaction rates are estimated. Reference simulated reaction rates and effective reaction rates evaluated by MRMT are compared, as well as characteristic desorption and dissolution times. Although not exactly equal, these indicators remain very close whatever the porous structure, differing at most by 0.6% and 10% for desorption and dissolution. At early times, this close agreement arises from the fine characterization of the diffusive porosity close to the mobile zone that controls fast mobile-diffusive exchanges. At intermediate to late times, concentration gradients are strongly reduced by diffusion, and reactivity can be captured by a very limited number of rates. We conclude that effective models calibrated solely on conservative transport information like MRMT can accurately estimate monocomponent kinetically controlled nonlinear fluid-rock interactions. Their relevance might extend to more advanced biogeochemical reactions because of the good characterization of conservative concentration distributions, even by parsimonious models (e.g., MRMT with 3-5 rates). We propose a methodology to estimate reactive transport from conservative transport in mobile-immobile conditions.

Levitation of atoms by interference and Two-dimensional transport in the presence of disorder

International Nuclear Information System (INIS)

Robert De Saint Vincent, M.

2010-12-01

This thesis presents two experiments of atomic physics, realized on an ultra-cold sample of Rubidium 87. We tackle the topics of atom interferometry, and of the transport properties in disordered medium. In the first experiment, we demonstrate a technique for suspending atoms against gravity, which could help increase the interrogation time of atom interferometers. The atoms are periodically diffracted on a light standing wave, used as Bragg mirror to reflect the atoms and thus prevent their fall. However, when getting close to the thin grating limit, the matter wave-packet is split into many trajectories that periodically recombine. We show that the interference between these multiple components can be used to cancel the losses towards falling channels. This original interferometer could be an interesting alternative to suspend an inertial sensor or an atom clock in a limited volume, whilst allowing simultaneous measurement of the forces acting on the atoms. The second experiment is devoted to the study of the transport properties in a 2-dimensional (2D) disordered medium. In particular, matter wave interference can prevent the transport - a phenomenon known as Anderson Localization. The atoms are confined between two repulsive sheets of light, and the disorder is generated by a speckle pattern shined onto the cloud. We observe a diffusive expansion in these potentials, and extract diffusion coefficients in agreement with a numerical simulation. We then explore the dynamic at lower energies, where sub-diffusion, classical trapping under the percolation threshold, and Anderson Localization may be observed. Finally, the study of the interplay between disorder and the Berezinskii-Kosterlitz-Thouless transition in 2D is now within reach. (author)

Development of 2-D/1-D fusion method for three-dimensional whole-core heterogeneous neutron transport calculations

International Nuclear Information System (INIS)

Lee, Gil Soo

2006-02-01

To describe power distribution and multiplication factor of a reactor core accurately, it is necessary to perform calculations based on neutron transport equation considering heterogeneous geometry and scattering angles. These calculations require very heavy calculations and were nearly impossible with computers of old days. From the limitation of computing power, traditional approach of reactor core design consists of heterogeneous transport calculation in fuel assembly level and whole core diffusion nodal calculation with assembly homogenized properties, resulting from fuel assembly transport calculation. This approach may be effective in computation time, but it gives less accurate results for highly heterogeneous problems. As potential for whole core heterogeneous transport calculation became more feasible owing to rapid development of computing power during last several years, the interests in two and three dimensional whole core heterogeneous transport calculations by deterministic method are increased. For two dimensional calculation, there were several successful approaches using even parity transport equation with triangular meshes, S N method with refined rectangular meshes, the method of characteristics (MOC) with unstructured meshes, and so on. The work in this thesis originally started from the two dimensional whole core heterogeneous transport calculation by using MOC. After successful achievement in two dimensional calculation, there were efforts in three-dimensional whole-core heterogeneous transport calculation using MOC. Since direct extension to three dimensional calculation of MOC requires too much computing power, indirect approach to three dimensional calculation was considered.Thus, 2D/1D fusion method for three dimensional heterogeneous transport calculation was developed and successfully implemented in a computer code. The 2D/1D fusion method is synergistic combination of the MOC for radial 2-D calculation and S N -like methods for axial 1

Modeling non-isothermal multiphase multi-species reactive chemical transport in geologic media

Energy Technology Data Exchange (ETDEWEB)

Tianfu Xu; Gerard, F.; Pruess, K.; Brimhall, G.

1997-07-01

The assessment of mineral deposits, the analysis of hydrothermal convection systems, the performance of radioactive, urban and industrial waste disposal, the study of groundwater pollution, and the understanding of natural groundwater quality patterns all require modeling tools that can consider both the transport of dissolved species as well as their interactions with solid (or other) phases in geologic media and engineered barriers. Here, a general multi-species reactive transport formulation has been developed, which is applicable to homogeneous and/or heterogeneous reactions that can proceed either subject to local equilibrium conditions or kinetic rates under non-isothermal multiphase flow conditions. Two numerical solution methods, the direct substitution approach (DSA) and sequential iteration approach (SIA) for solving the coupled complex subsurface thermo-physical-chemical processes, are described. An efficient sequential iteration approach, which solves transport of solutes and chemical reactions sequentially and iteratively, is proposed for the current reactive chemical transport computer code development. The coupled flow (water, vapor, air and heat) and solute transport equations are also solved sequentially. The existing multiphase flow code TOUGH2 and geochemical code EQ3/6 are used to implement this SIA. The flow chart of the coupled code TOUGH2-EQ3/6, required modifications of the existing codes and additional subroutines needed are presented.

Folding two dimensional crystals by swift heavy ion irradiation

Energy Technology Data Exchange (ETDEWEB)

Ochedowski, Oliver; Bukowska, Hanna [Fakultät für Physik and CENIDE, Universität Duisburg-Essen, D-47048 Duisburg (Germany); Freire Soler, Victor M. [Fakultät für Physik and CENIDE, Universität Duisburg-Essen, D-47048 Duisburg (Germany); Departament de Fisica Aplicada i Optica, Universitat de Barcelona, E08028 Barcelona (Spain); Brökers, Lara [Fakultät für Physik and CENIDE, Universität Duisburg-Essen, D-47048 Duisburg (Germany); Ban-d' Etat, Brigitte; Lebius, Henning [CIMAP (CEA-CNRS-ENSICAEN-UCBN), 14070 Caen Cedex 5 (France); Schleberger, Marika, E-mail: marika.schleberger@uni-due.de [Fakultät für Physik and CENIDE, Universität Duisburg-Essen, D-47048 Duisburg (Germany)

2014-12-01

Ion irradiation of graphene, the showcase model of two dimensional crystals, has been successfully applied to induce various modifications in the graphene crystal. One of these modifications is the formation of origami like foldings in graphene which are created by swift heavy ion irradiation under glancing incidence angle. These foldings can be applied to locally alter the physical properties of graphene like mechanical strength or chemical reactivity. In this work we show that the formation of foldings in two dimensional crystals is not restricted to graphene but can be applied for other materials like MoS{sub 2} and hexagonal BN as well. Further we show that chemical vapour deposited graphene forms foldings after swift heavy ion irradiation while chemical vapour deposited MoS{sub 2} does not.

Reactive transport modeling of the ABM experiment with Comsol Multiphysics

International Nuclear Information System (INIS)

Pekala, Marek; Idiart, Andres; Arcos, David

2012-01-01

Document available in extended abstract form only. The Swedish Organisation for Radioactive Waste Disposal (SKB) is considering disposal of the High Level Waste in a deep underground repository in a crystalline rock. According to the disposal concept, bentonite clay will be used in the near-field of the waste packages as buffer material. From solute transport point of view, the bentonite buffer is expected to provide a favourable environment, where radionuclide migration would be limited to slow diffusion and further retarded by sorption. In the KBS-3 repository design, the MX-80 bentonite is the reference buffer material. However, SKB has also been investigating alternative buffer materials. To this end, the field experiment Alternative Buffer Materials (ABM) was started at the Aespoe URL in 2006. Three packages of eleven different compacted bentonite blocks in different configurations have been tested over varying time scales. The packages with outer diameter of 0.28 m were deposited into 3 meter deep boreholes. After installation, packages were saturated and heated differently to target values. This contribution concerns the evolution of Package 1, which was initiated in December 2006 and ran for about 2.5 years. Post-mortem examination after retrieval showed that the initially contrasting chloride concentrations and cation-exchanger compositions between different bentonite blocks became significantly homogenised. It is thought that this behaviour could be explained as a first approximation by diffusion of major ions between the bentonite blocks coupled with cation-exchange. In this work, a modelling study to verify this hypothesis has been undertaken. In addition, the feasibility of implementing a reactive transport model into the Finite Element code COMSOL Multiphysics has been tested. The model considers a two-dimensional axisymmetric geometry of the depositional borehole, and includes coupled diffusion and cation-exchange of Na, K, Ca and Mg (as a chloride

Galactic Cosmic-ray Transport in the Global Heliosphere: A Four-Dimensional Stochastic Model

Science.gov (United States)

Florinski, V.

2009-04-01

We study galactic cosmic-ray transport in the outer heliosphere and heliosheath using a newly developed transport model based on stochastic integration of the phase-space trajectories of Parker's equation. The model employs backward integration of the diffusion-convection transport equation using Ito calculus and is four-dimensional in space+momentum. We apply the model to the problem of galactic proton transport in the heliosphere during a negative solar minimum. Model results are compared with the Voyager measurements of galactic proton radial gradients and spectra in the heliosheath. We show that the heliosheath is not as efficient in diverting cosmic rays during solar minima as predicted by earlier two-dimensional models.

An analytical discrete ordinates solution for a nodal model of a two-dimensional neutron transport problem

International Nuclear Information System (INIS)

Filho, J. F. P.; Barichello, L. B.

2013-01-01

In this work, an analytical discrete ordinates method is used to solve a nodal formulation of a neutron transport problem in x, y-geometry. The proposed approach leads to an important reduction in the order of the associated eigenvalue systems, when combined with the classical level symmetric quadrature scheme. Auxiliary equations are proposed, as usually required for nodal methods, to express the unknown fluxes at the boundary introduced as additional unknowns in the integrated equations. Numerical results, for the problem defined by a two-dimensional region with a spatially constant and isotropically emitting source, are presented and compared with those available in the literature. (authors)

Quantum transport in new two-dimensional heterostructures: Thin films of topological insulators, phosphorene

Science.gov (United States)

Majidi, Leyla; Zare, Moslem; Asgari, Reza

2018-06-01

The unusual features of the charge and spin transport characteristics are investigated in new two-dimensional heterostructures. Intraband specular Andreev reflection is realized in a topological insulator thin film normal/superconducting junction in the presence of a gate electric field. Perfect specular electron-hole conversion is shown for different excitation energy values in a wide experimentally available range of the electric field and also for all angles of incidence when the excitation energy has a particular value. It is further demonstrated that the transmission probabilities of the incoming electrons from different spin subbands to the monolayer phosphorene ferromagnetic/normal/ferromagnetic (F/N/F) hybrid structure have different behavior with the angle of incidence and perfect transmission occurs at defined angles of incidence to the proposed structure with different length of the N region, and different alignments of magnetization vectors. Moreover, the sign change of the spin-current density is demonstrated by tuning the chemical potential and exchange field of the F region.

A Reactive Transport Model for Marcellus Shale Weathering

Science.gov (United States)

Li, L.; Heidari, P.; Jin, L.; Williams, J.; Brantley, S.

2017-12-01

Shale formations account for 25% of the land surface globally. One of the most productive shale-gas formations is the Marcellus, a black shale that is rich in organic matter and pyrite. As a first step toward understanding how Marcellus shale interacts with water, we developed a reactive transport model to simulate shale weathering under ambient temperature and pressure conditions, constrained by soil chemistry and water data. The simulation was carried out for 10,000 years, assuming bedrock weathering and soil genesis began right after the last glacial maximum. Results indicate weathering was initiated by pyrite dissolution for the first 1,000 years, leading to low pH and enhanced dissolution of chlorite and precipitation of iron hydroxides. After pyrite depletion, chlorite dissolved slowly, primarily facilitated by the presence of CO2 and organic acids, forming vermiculite as a secondary mineral. A sensitivity analysis indicated that the most important controls on weathering include the presence of reactive gases (CO2 and O2), specific surface area, and flow velocity of infiltrating meteoric water. The soil chemistry and mineralogy data could not be reproduced without including the reactive gases. For example, pyrite remained in the soil even after 10,000 years if O2 was not continuously present in the soil column; likewise, chlorite remained abundant and porosity remained small with the presence of soil CO2. The field observations were only simulated successfully when the specific surface areas of the reactive minerals were 1-3 orders of magnitude smaller than surface area values measured for powdered minerals, reflecting the lack of accessibility of fluids to mineral surfaces and potential surface coating. An increase in the water infiltration rate enhanced weathering by removing dissolution products and maintaining far-from-equilibrium conditions. We conclude that availability of reactive surface area and transport of H2O and gases are the most important

Two-dimensional errors

International Nuclear Information System (INIS)

Anon.

1991-01-01

This chapter addresses the extension of previous work in one-dimensional (linear) error theory to two-dimensional error analysis. The topics of the chapter include the definition of two-dimensional error, the probability ellipse, the probability circle, elliptical (circular) error evaluation, the application to position accuracy, and the use of control systems (points) in measurements

Modeling of flow and reactive transport in IPARS

KAUST Repository

Wheeler, Mary Fanett; Sun, Shuyu; Thomas, Sunil G.

2012-01-01

In this work, we describe a number of efficient and locally conservative methods for subsurface flow and reactive transport that have been or are currently being implemented in the IPARS (Integrated Parallel and Accurate Reservoir Simulator

Anharmonic, dimensionality and size effects in phonon transport

Science.gov (United States)

Thomas, Iorwerth O.; Srivastava, G. P.

2017-12-01

We have developed and employed a numerically efficient semi- ab initio theory, based on density-functional and relaxation-time schemes, to examine anharmonic, dimensionality and size effects in phonon transport in three- and two-dimensional solids of different crystal symmetries. Our method uses third- and fourth-order terms in crystal Hamiltonian expressed in terms of a temperature-dependent Grüneisen’s constant. All input to numerical calculations are generated from phonon calculations based on the density-functional perturbation theory. It is found that four-phonon processes make important and measurable contribution to lattice thermal resistivity above the Debye temperature. From our numerical results for bulk Si, bulk Ge, bulk MoS2 and monolayer MoS2 we find that the sample length dependence of phonon conductivity is significantly stronger in low-dimensional solids.

Diffusive transport in a one dimensional disordered potential involving correlations

International Nuclear Information System (INIS)

Monthus, C.; Paris-6 Univ., 75

1995-03-01

Transport properties of one dimensional Brownian diffusion under the influence of a quenched random force, distributed as a two-level Poisson process is discussed. Large time scaling laws of the position of the Brownian particle, and the probability distribution of the stationary flux going through a sample between two prescribed concentrations are studied. (author) 14 refs.; 3 figs

Transport of reactive and nonreactive solutes

International Nuclear Information System (INIS)

Garabedian, S.P.; Leblanc, D.R.

1990-01-01

A natural-gradient tracer test was conducted on Cape Cod, Massachusetts, to examine the transport and dispersion of solutes in a sand and gravel aquifer. A nonreactive tracer, bromide, and two reactive tracers, lithium and molybdate, were injected as a pulse in July 1985 and monitored in three dimensions for 3 years as they moved 280 meters downgradient through an array of multilevel samplers. The tracer transport was quantified using spatial moments. The calculated total mass of bromide for each sampling date varied from 86 to 105 percent of the injected mass, and the center of mass moved at a nearly constant horizontal velocity of 0.42 meters per day. The bromide cloud also moved downward about 4 meters, probably because of density-induced sinking and accretion of areal recharge from precipitation. After 200 meters of transport, the bromide cloud was more than 80 meters long but only 14 meters wide and 6 meters thick. The change in longitudinal dispersivity had reached a constant value (0.96 meters). The transverse horizontal and transverse vertical dispersivities were much smaller (1.8 centimeters and 1.5 millimeters, respectively) than the longitudinal value. The lithium and molybdate clouds followed the same path as the bromide cloud, but a significant amount of their mass was adsorbed onto the aquifer sediments, and their rates of movement were retarded about 50 percent relative to the bromide movement. (Author) (5 figs., 23 refs.)

One-dimensional contaminant transport model for the design of soil-bentonite slurry walls

International Nuclear Information System (INIS)

Khandelwal, A.; Rabideau, A.; Su, J.

1997-01-01

A user oriented computer model (TRANS1D) was developed for application to the analysis and design of vertical soil-bentonite barriers. TRANS1D is a collection of analytical and numerical solutions to the one dimensional advective-dispersive-reactive (ADR) equation. The primary objective in developing TRANS1D was to enable the designer of a barrier system to evaluate the potential system performance with respect to contaminant transport, without performing difficult and time consuming field or laboratory experiments. Several issues related to model application are discussed, including identification of governing transport processes, specification of boundary conditions, and parameter estimation. Model predictions are compared with the results of laboratory column experiments conducted with soil bentonite barrier material under diffusion-dominated conditions. Good agreement between model calibrations and experimental results was noted, with calibrated diffusion coefficients for organic contaminants consistent with literature values

Similarity between the superconductivity in the graphene with the spin transport in the two-dimensional antiferromagnet in the honeycomb lattice

Science.gov (United States)

Lima, L. S.

2017-02-01

We have used the Dirac's massless quasi-particles together with the Kubo's formula to study the spin transport by electrons in the graphene monolayer. We have calculated the electric conductivity and verified the behavior of the AC and DC currents of this system, that is a relativistic electron plasma. Our results show that the AC conductivity tends to infinity in the limit ω → 0 , similar to the behavior obtained for the spin transport in the two-dimensional frustrated antiferromagnet in the honeycomb lattice. We have made a diagrammatic expansion for the Green's function and we have not gotten significative change in the results.

Treatment of dynamical processes in two-dimensional models of the troposphere and stratosphere

International Nuclear Information System (INIS)

Wuebbles, D.J.

1980-07-01

The physical structure of the troposphere and stratosphere is the result of an intricate interplay among a large number of radiative, chemical, and dynamical processes. Because it is not possible to model the global environment in the laboratory, theoretical models must be relied on, subject to observational verification, to simulate atmospheric processes. Of particular concern in recent years has been the modeling of those processes affecting the structure of ozone and other trace species in the stratosphere and troposphere. Zonally averaged two-dimensional models with spatial resolution in the vertical and meridional directions can provide a much more realistic representation of tracer transport than one-dimensional models, yet are capable of the detailed representation of chemical and radiative processes contained in the one-dimensional models. The purpose of this study is to describe and analyze existing approaches to representing global atmospheric transport processes in two-dimensional models and to discuss possible alternatives to these approaches. A general description of the processes controlling the transport of trace constituents in the troposphere and stratosphere is given

Explicit formulation of a nodal transport method for discrete ordinates calculations in two-dimensional fixed-source problems

Energy Technology Data Exchange (ETDEWEB)

Tres, Anderson [Universidade Federal do Rio Grande do Sul, Porto Alegre, RS (Brazil). Programa de Pos-Graduacao em Matematica Aplicada; Becker Picoloto, Camila [Universidade Federal do Rio Grande do Sul, Porto Alegre, RS (Brazil). Programa de Pos-Graduacao em Engenharia Mecanica; Prolo Filho, Joao Francisco [Universidade Federal do Rio Grande do Sul, Porto Alegre, RS (Brazil). Inst de Matematica, Estatistica e Fisica; Dias da Cunha, Rudnei; Basso Barichello, Liliane [Universidade Federal do Rio Grande do Sul, Porto Alegre, RS (Brazil). Inst de Matematica

2014-04-15

In this work a study of two-dimensional fixed-source neutron transport problems, in Cartesian geometry, is reported. The approach reduces the complexity of the multidimensional problem using a combination of nodal schemes and the Analytical Discrete Ordinates Method (ADO). The unknown leakage terms on the boundaries that appear from the use of the derivation of the nodal scheme are incorporated to the problem source term, such as to couple the one-dimensional integrated solutions, made explicit in terms of the x and y spatial variables. The formulation leads to a considerable reduction of the order of the associated eigenvalue problems when combined with the usual symmetric quadratures, thereby providing solutions that have a higher degree of computational efficiency. Reflective-type boundary conditions are introduced to represent the domain on a simpler form than that previously considered in connection with the ADO method. Numerical results obtained with the technique are provided and compared to those present in the literature. (orig.)

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

Energy Technology Data Exchange (ETDEWEB)

Atherton, C.S.

1995-01-05

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

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

ONE-DIMENSIONAL AND TWO-DIMENSIONAL LEADERSHIP STYLES

Directory of Open Access Journals (Sweden)

Nikola Stefanović

2007-06-01

Full Text Available In order to motivate their group members to perform certain tasks, leaders use different leadership styles. These styles are based on leaders' backgrounds, knowledge, values, experiences, and expectations. The one-dimensional styles, used by many world leaders, are autocratic and democratic styles. These styles lie on the two opposite sides of the leadership spectrum. In order to precisely define the leadership styles on the spectrum between the autocratic leadership style and the democratic leadership style, leadership theory researchers use two dimensional matrices. The two-dimensional matrices define leadership styles on the basis of different parameters. By using these parameters, one can identify two-dimensional styles.

Tracer dispersion in two-dimensional rough fractures.

Science.gov (United States)

Drazer, G; Koplik, J

2001-05-01

Tracer diffusion and hydrodynamic dispersion in two-dimensional fractures with self-affine roughness are studied by analytic and numerical methods. Numerical simulations were performed via the lattice-Boltzmann approach, using a boundary condition for tracer particles that improves the accuracy of the method. The reduction in the diffusive transport, due to the fractal geometry of the fracture surfaces, is analyzed for different fracture apertures. In the limit of small aperture fluctuations we derive the correction to the diffusive coefficient in terms of the tortuosity, which accounts for the irregular geometry of the fractures. Dispersion is studied when the two fracture surfaces are simply displaced normally to the mean fracture plane and when there is a lateral shift as well. Numerical results are analyzed using the Lambda parameter, related to convective transport within the fracture, and simple arguments based on lubrication approximation. At very low Péclet number, in the case where fracture surfaces are laterally shifted, we show using several different methods that convective transport reduces dispersion.

A comparison of the transport properties of bilayer graphene,monolayer graphene, and two-dimensional electron gas

Institute of Scientific and Technical Information of China (English)

Sun Li-Feng; Dong Li-Min; Wu Zhi-Fang; Fang Chao

2013-01-01

we studied and compared the transport properties of charge carriers in bilayer graphene,monolayer graphene,and the conventional semiconductors (the two-dimensional electron gas (2DEG)).It is elucidated that the normal incidence transmission in the bilayer graphene is identical to that in the 2DEG but totally different from that in the monolayer graphene.However,resonant peaks appear in the non-normal incidence transmission profile for a high barrier in the bilayer graphene,which do not occur in the 2DEG.Furthermore,there are tunneling and forbidden regions in the transmission spectrum for each material,and the division of the two regions has been given in the work.The tunneling region covers a wide range of the incident energy for the two graphene systems,but only exists under specific conditions for the 2DEG.The counterparts of the transmission in the conductance profile are also given for the three materials,which may be used as high-performance devices based on the bilayer graphene.

A reactive transport model for Marcellus shale weathering

Science.gov (United States)

Heidari, Peyman; Li, Li; Jin, Lixin; Williams, Jennifer Z.; Brantley, Susan L.

2017-11-01

Shale formations account for 25% of the land surface globally and contribute a large proportion of the natural gas used in the United States. One of the most productive shale-gas formations is the Marcellus, a black shale that is rich in organic matter and pyrite. As a first step toward understanding how Marcellus shale interacts with water in the surface or deep subsurface, we developed a reactive transport model to simulate shale weathering under ambient temperature and pressure conditions, constrained by soil and water chemistry data. The simulation was carried out for 10,000 years since deglaciation, assuming bedrock weathering and soil genesis began after the last glacial maximum. Results indicate weathering was initiated by pyrite dissolution for the first 1000 years, leading to low pH and enhanced dissolution of chlorite and precipitation of iron hydroxides. After pyrite depletion, chlorite dissolved slowly, primarily facilitated by the presence of CO2 and organic acids, forming vermiculite as a secondary mineral. A sensitivity analysis indicated that the most important controls on weathering include the presence of reactive gases (CO2 and O2), specific surface area, and flow velocity of infiltrating meteoric water. The soil chemistry and mineralogy data could not be reproduced without including the reactive gases. For example, pyrite remained in the soil even after 10,000 years if O2 was not continuously present in the soil column; likewise, chlorite remained abundant and porosity remained small if CO2 was not present in the soil gas. The field observations were only simulated successfully when the modeled specific surface areas of the reactive minerals were 1-3 orders of magnitude smaller than surface area values measured for powdered minerals. Small surface areas could be consistent with the lack of accessibility of some fluids to mineral surfaces due to surface coatings. In addition, some mineral surface is likely interacting only with equilibrated pore

Development of a reactivity worth correction scheme for the one-dimensional transient analysis

International Nuclear Information System (INIS)

Cho, J. Y.; Song, J. S.; Joo, H. G.; Kim, H. Y.; Kim, K. S.; Lee, C. C.; Zee, S. Q.

2003-11-01

This work is to develop a reactivity worth correction scheme for the MASTER one-dimensional (1-D) calculation model. The 1-D cross section variations according to the core state in the MASTER input file, which are produced for 1-D calculation performed by the MASTER code, are incorrect in most of all the core states except for exactly the same core state where the variations are produced. Therefore this scheme performs the reactivity worth correction factor calculations before the main 1-D transient calculation, and generates correction factors for boron worth, Doppler and moderator temperature coefficients, and control rod worth, respectively. These correction factors force the one dimensional calculation to generate the same reactivity worths with the 3-dimensional calculation. This scheme is applied to the control bank withdrawal accident of Yonggwang unit 1 cycle 14, and the performance is examined by comparing the 1-D results with the 3-D results. This problem is analyzed by the RETRAN-MASTER consolidated code system. Most of all results of 1-D calculation including the transient power behavior, the peak power and time are very similar with the 3-D results. In the MASTER neutronics computing time, the 1-D calculation including the correction factor calculation requires the negligible time comparing with the 3-D case. Therefore, the reactivity worth correction scheme is concluded to be very good in that it enables the 1-D calculation to produce the very accurate results in a few computing time

Two dimensional topological insulator in quantizing magnetic fields

Science.gov (United States)

Olshanetsky, E. B.; Kvon, Z. D.; Gusev, G. M.; Mikhailov, N. N.; Dvoretsky, S. A.

2018-05-01

The effect of quantizing magnetic field on the electron transport is investigated in a two dimensional topological insulator (2D TI) based on a 8 nm (013) HgTe quantum well (QW). The local resistance behavior is indicative of a metal-insulator transition at B ≈ 6 T. On the whole the experimental data agrees with the theory according to which the helical edge states transport in a 2D TI persists from zero up to a critical magnetic field Bc after which a gap opens up in the 2D TI spectrum.

Reactive transport modelling of biogeochemical processes and carbon isotope geochemistry inside a landfill leachate plume.

NARCIS (Netherlands)

van Breukelen, B.M.; Griffioen, J.; Roling, W.F.M.; van Verseveld, H.W.

2004-01-01

The biogeochemical processes governing leachate attenuation inside a landfill leachate plume (Banisveld, the Netherlands) were revealed and quantified using the 1D reactive transport model PHREEQC-2. Biodegradation of dissolved organic carbon (DOC) was simulated assuming first-order oxidation of two

Topological Valley Transport in Two-dimensional Honeycomb Photonic Crystals.

Science.gov (United States)

Yang, Yuting; Jiang, Hua; Hang, Zhi Hong

2018-01-25

Two-dimensional photonic crystals, in analogy to AB/BA stacking bilayer graphene in electronic system, are studied. Inequivalent valleys in the momentum space for photons can be manipulated by simply engineering diameters of cylinders in a honeycomb lattice. The inequivalent valleys in photonic crystal are selectively excited by a designed optical chiral source and bulk valley polarizations are visualized. Unidirectional valley interface states are proved to exist on a domain wall connecting two photonic crystals with different valley Chern numbers. With the similar optical vortex index, interface states can couple with bulk valley polarizations and thus valley filter and valley coupler can be designed. Our simple dielectric PC scheme can help to exploit the valley degree of freedom for future optical devices.

Two-dimensional collective electron magnetotransport, oscillations, and chaos in a semiconductor superlattice.

Science.gov (United States)

Bonilla, L L; Carretero, M; Segura, A

2017-12-01

When quantized, traces of classically chaotic single-particle systems include eigenvalue statistics and scars in eigenfuntions. Since 2001, many theoretical and experimental works have argued that classically chaotic single-electron dynamics influences and controls collective electron transport. For transport in semiconductor superlattices under tilted magnetic and electric fields, these theories rely on a reduction to a one-dimensional self-consistent drift model. A two-dimensional theory based on self-consistent Boltzmann transport does not support that single-electron chaos influences collective transport. This theory agrees with existing experimental evidence of current self-oscillations, predicts spontaneous collective chaos via a period doubling scenario, and could be tested unambiguously by measuring the electric potential inside the superlattice under a tilted magnetic field.

Two-dimensional collective electron magnetotransport, oscillations, and chaos in a semiconductor superlattice

Science.gov (United States)

Bonilla, L. L.; Carretero, M.; Segura, A.

2017-12-01

When quantized, traces of classically chaotic single-particle systems include eigenvalue statistics and scars in eigenfuntions. Since 2001, many theoretical and experimental works have argued that classically chaotic single-electron dynamics influences and controls collective electron transport. For transport in semiconductor superlattices under tilted magnetic and electric fields, these theories rely on a reduction to a one-dimensional self-consistent drift model. A two-dimensional theory based on self-consistent Boltzmann transport does not support that single-electron chaos influences collective transport. This theory agrees with existing experimental evidence of current self-oscillations, predicts spontaneous collective chaos via a period doubling scenario, and could be tested unambiguously by measuring the electric potential inside the superlattice under a tilted magnetic field.

MoS2: a two-dimensional hole-transporting material for high-efficiency, low-cost perovskite solar cells

Science.gov (United States)

Kohnehpoushi, Saman; Nazari, Pariya; Abdollahi Nejand, Bahram; Eskandari, Mehdi

2018-05-01

In this work MoS2 thin film was studied as a potential two-dimensional (2D) hole-transporting material for fabrication of low-cost, durable and efficient perovskite solar cells. The thickness of MoS2 was studied as a potential factor in reaching high power conversion efficiency in perovskite solar cells. The thickness of the perovskite layer and the different metal back contacts gave distinct photovoltaic properties to the designed cells. The results show that a single sheet of MoS2 could considerably improve the power conversion efficacy of the device from 10.41% for a hole transport material (HTM)-free device to 20.43% for a device prepared with a 0.67 nm thick MoS2 layer as a HTM. On the back, Ag and Al collected the carriers more efficiently than Au due to the value of their metal contact work function with the TiO2 conduction band. The present work proposes a new architecture for the fabrication of low-cost, durable and efficient perovskite solar cells made from a low-cost and robust inorganic HTM and electron transport material.

Two-dimensional shielding benchmarks for iron at YAYOI, (1)

International Nuclear Information System (INIS)

Oka, Yoshiaki; An, Shigehiro; Kasai, Shigeru; Miyasaka, Shun-ichi; Koyama, Kinji.

The aim of this work is to assess the collapsed neutron and gamma multigroup cross sections for two dimensional discrete ordinate transport code. Two dimensional distributions of neutron flux and gamma ray dose through a 70cm thick and 94cm square iron shield were measured at the fast neutron source reactor ''YAYOI''. The iron shield was placed over the lead reflector in the vertical experimental column surrounded by heavy concrete wall. The detectors used in this experiment were threshold detectors In, Ni, Al, Mg, Fe and Zn, sandwitch resonance detectors Au, W and Co, activation foils Au for neutrons and thermoluminescence detectors for gamma ray dose. The experimental results were compared with the calculated ones by the discrete ordinate transport code ANISN and TWOTRAN. The region-wise, coupled neutron-gamma multigroup cross-sections (100n+20gamma, EURLIB structure) were generated from ENDF/B-IV library for neutrons and POPOP4 library for gamma-ray production cross-sections by using the code system RADHEAT. The effective microscopic neutron cross sections were obtained from the infinite dilution values applying ABBN type self-shielding factors. The gamma ray production multigroup cross-sections were calculated from these effective microscopic neutron cross-sections. For two-dimensional calculations the group constants were collapsed into 10 neutron groups and 3 gamma groups by using ANISN. (auth.)

Predicting transition in two- and three-dimensional separated flows

International Nuclear Information System (INIS)

Cutrone, L.; De Palma, P.; Pascazio, G.; Napolitano, M.

2008-01-01

This paper is concerned with the numerical prediction of two- and three-dimensional transitional separated flows of turbomachinery interest. The recently proposed single-point transition model based on the use of a laminar kinetic energy transport equation is considered, insofar as it does not require to evaluate any integral parameter, such as boundary-layer thickness, and is thus directly applicable to three-dimensional flows. A well established model, combining a transition-onset correlation with an intermittency transport equation, is also used for comparison. Both models are implemented within a Reynolds-averaged Navier-Stokes solver employing a low-Reynolds-number k-ω turbulence model. The performance of the transition models have been evaluated and tested versus well-documented incompressible flows past a flat plate with semi-circular leading edge, namely: tests T3L2, T3L3, T3L5, and T3LA1 of ERCOFTAC, with different Reynolds numbers and free-stream conditions, the last one being characterized by a non-zero pressure gradient. In all computations, the first model has proven as adequate as or superior to the second one and has been then applied with success to two more complex test cases, for which detailed experimental data are available in the literature, namely: the two- and three-dimensional flows through the T106 linear turbine cascade

Evaluating remedial alternatives for an acid mine drainage stream: Application of a reactive transport model

Science.gov (United States)

Runkel, R.L.; Kimball, B.A.

2002-01-01

A reactive transport model based on one-dimensional transport and equilibrium chemistry is applied to synoptic data from an acid mine drainage stream. Model inputs include streamflow estimates based on tracer dilution, inflow chemistry based on synoptic sampling, and equilibrium constants describing acid/base, complexation, precipitation/dissolution, and sorption reactions. The dominant features of observed spatial profiles in pH and metal concentration are reproduced along the 3.5-km study reach by simulating the precipitation of Fe(III) and Al solid phases and the sorption of Cu, As, and Pb onto freshly precipitated iron-(III) oxides. Given this quantitative description of existing conditions, additional simulations are conducted to estimate the streamwater quality that could result from two hypothetical remediation plans. Both remediation plans involve the addition of CaCO3 to raise the pH of a small, acidic inflow from ???2.4 to ???7.0. This pH increase results in a reduced metal load that is routed downstream by the reactive transport model, thereby providing an estimate of post-remediation water quality. The first remediation plan assumes a closed system wherein inflow Fe(II) is not oxidized by the treatment system; under the second remediation plan, an open system is assumed, and Fe(II) is oxidized within the treatment system. Both plans increase instream pH and substantially reduce total and dissolved concentrations of Al, As, Cu, and Fe(II+III) at the terminus of the study reach. Dissolved Pb concentrations are reduced by ???18% under the first remediation plan due to sorption onto iron-(III) oxides within the treatment system and stream channel. In contrast, iron(III) oxides are limiting under the second remediation plan, and removal of dissolved Pb occurs primarily within the treatment system. This limitation results in an increase in dissolved Pb concentrations over existing conditions as additional downstream sources of Pb are not attenuated by

Two-dimensional NMR spectrometry

International Nuclear Information System (INIS)

Farrar, T.C.

1987-01-01

This article is the second in a two-part series. In part one (ANALYTICAL CHEMISTRY, May 15) the authors discussed one-dimensional nuclear magnetic resonance (NMR) spectra and some relatively advanced nuclear spin gymnastics experiments that provide a capability for selective sensitivity enhancements. In this article and overview and some applications of two-dimensional NMR experiments are presented. These powerful experiments are important complements to the one-dimensional experiments. As in the more sophisticated one-dimensional experiments, the two-dimensional experiments involve three distinct time periods: a preparation period, t 0 ; an evolution period, t 1 ; and a detection period, t 2

Two dimensional model study of atmospheric transport using carbon-14 and strontium-90 as inert tracers

International Nuclear Information System (INIS)

Kinnison, D.E.; Wuebbles, D.J.; Johnston, H.S.

1992-02-01

This study tests the transport processes in the LLNL two-dimensional chemical-radiative-transport model using recently reanalyzed carbon-14 and strontium-90 data. These radioactive tracers were produced bythe atmospheric nuclear bomb tests of 1952--58 and 1961--62, and they were measured at a few latitudes up to 35 kilometers over the period 1955--1970. Selected horizontal and vertical eddy diffusion coefficients were varied in the model to test their sensitivity to short and long term transpose of carbon-14. A sharp transition of K zz and K yy through the tropopause, as opposed to a slow transition between the same limiting values, shows a distinct improvement in the calculated carbon-14 distributions, a distinct improvement in the calculated seasonal and latitudinal distribution of ozone columns (relative to TOMS observations), and a very large difference in the calculated ozone reduction by a possible fleet of High Speed Civil Transports. Calculated northern hemisphere carbon-14 is more sensitive to variation of K yy than are global ozone columns. Strontium-90 was used to test the LLNL tropopause height at four different latitudes. Starting with the 1960 background distribution of carbon-14, we calculate the input of carbon-14 as the sum of each nuclear test of the 1961--62 series, using two bomb-cloud rise models. With the Seitz bomb-rise formulation in the LLNL model, we find good agreement between calculated and observedcarbon-14 (with noticeable exceptions at the north polar tropopause and the short-term mid-latitude mid-stratosphere) between 1963 and 1970

Chemically Triggered Formation of Two-Dimensional Epitaxial Quantum Dot Superlattices

NARCIS (Netherlands)

Walravens, Willem; De Roo, Jonathan; Drijvers, Emile; Ten Brinck, Stephanie; Solano, Eduardo; Dendooven, Jolien; Detavernier, Christophe; Infante, Ivan; Hens, Zeger

2016-01-01

Two dimensional superlattices of epitaxially connected quantum dots enable size-quantization effects to be combined with high charge carrier mobilities, an essential prerequisite for highly performing QD devices based on charge transport. Here, we demonstrate that surface active additives known to

A closed-form solution for the two-dimensional transport equation by the LTSN nodal method in the range of Compton Effect

International Nuclear Information System (INIS)

Rodriguez, Barbara D.A.; Tullio de Vilhena, Marco; Hoff, Gabriela

2008-01-01

In this paper we report a two-dimensional LTS N nodal solution for homogeneous and heterogeneous rectangular domains, assuming the Klein-Nishina scattering kernel and multigroup model. The main idea relies on the solution of the two one-dimensional S N equations resulting from transverse integration of the S N equations in the rectangular domain by the LTS N nodal method, considering the leakage angular fluxes approximated by exponential, which allow us to determine a closed-form solution for the photons transport equation. The angular flux and the parameters of the medium are used for the calculation of the absorbed energy in rectangular domains with different dimensions and compositions. The incoming photons will be tracked until their whole energy is deposited and/or they leave the domain of interest. In this study, the absorbed energy by Compton Effect will be considered. The remaining effects will not be taken into account. We present numerical simulations and comparisons with results obtained by using Geant4 (version 9.1) program which applies the Monte Carlo's technique to low energy libraries for a two-dimensional problem assuming the Klein-Nishina scattering kernel. (authors)

Curvature effects in two-dimensional optical devices inspired by transformation optics

KAUST Repository

Yuan, Shuhao

2016-11-14

Light transport in curved quasi two-dimensional waveguides is considered theoretically. Within transformation optics and tensor theory, a concise description of curvature effects on transverse electric and magnetic waves is derived. We show that the curvature can induce light focusing and photonic crystal properties, which are confirmed by finite element simulations. Our results indicate that the curvature is an effective parameter for designing quasi two-dimensional optical devices in the fields of micro and nano photonics. © 2016 Author(s).

Curvature effects in two-dimensional optical devices inspired by transformation optics

KAUST Repository

Yuan, Shuhao; Zhang, Yongyou; Zhang, Qingyun; Zou, Bingsuo; Schwingenschlö gl, Udo

2016-01-01

Light transport in curved quasi two-dimensional waveguides is considered theoretically. Within transformation optics and tensor theory, a concise description of curvature effects on transverse electric and magnetic waves is derived. We show

Direct-coupled-ray method for design-oriented three-dimensional transport analysis

International Nuclear Information System (INIS)

Bucholz, J.A.; Poncelet, C.G.

1977-01-01

A fast three-dimensional design-oriented transport method has been developed for the solution of both neutron and gamma transport problems. It combines a nodal approach with analytic integral transport to achieve relative speed and accuracy. An analytic solution is obtained for the angular flux in each of the 14 directions defined by the six faces and eight corners of a cubic mesh block. The scheme used to accommodate high-order anisotropic scattering is based on the formulation of ray-to-ray scattering probabilities in an integral sense. A variable mesh approximation has also been introduced to provide greater flexibility. The details of a direct-coupled-ray (DCR) → P 1 conversion technique have been developed but not yet implemented. The DCR method, as implemented in the TRANS3 code, has been used in a number of liquid-metal fast breeder reactor shielding applications. These included a one-dimensional deep penetration configuration and one-, two-, and three dimensional representations of the lower axial shield of the Clinch River Breeder Reactor. Comparisons with ANISN and DOT-III solutions indicated good to excellent agreement in most situations

Effects of non-local electron transport in one-dimensional and two-dimensional simulations of shock-ignited inertial confinement fusion targets

Energy Technology Data Exchange (ETDEWEB)

Marocchino, A.; Atzeni, S.; Schiavi, A. [Dipartimento SBAI, Università di Roma “La Sapienza” and CNISM, Roma 00161 (Italy)

2014-01-15

In some regions of a laser driven inertial fusion target, the electron mean-free path can become comparable to or even longer than the electron temperature gradient scale-length. This can be particularly important in shock-ignited (SI) targets, where the laser-spike heated corona reaches temperatures of several keV. In this case, thermal conduction cannot be described by a simple local conductivity model and a Fick's law. Fluid codes usually employ flux-limited conduction models, which preserve causality, but lose important features of the thermal flow. A more accurate thermal flow modeling requires convolution-like non-local operators. In order to improve the simulation of SI targets, the non-local electron transport operator proposed by Schurtz-Nicolaï-Busquet [G. P. Schurtz et al., Phys. Plasmas 7, 4238 (2000)] has been implemented in the DUED fluid code. Both one-dimensional (1D) and two-dimensional (2D) simulations of SI targets have been performed. 1D simulations of the ablation phase highlight that while the shock profile and timing might be mocked up with a flux-limiter; the electron temperature profiles exhibit a relatively different behavior with no major effects on the final gain. The spike, instead, can only roughly be reproduced with a fixed flux-limiter value. 1D target gain is however unaffected, provided some minor tuning of laser pulses. 2D simulations show that the use of a non-local thermal conduction model does not affect the robustness to mispositioning of targets driven by quasi-uniform laser irradiation. 2D simulations performed with only two final polar intense spikes yield encouraging results and support further studies.

Effects of non-local electron transport in one-dimensional and two-dimensional simulations of shock-ignited inertial confinement fusion targets

International Nuclear Information System (INIS)

Marocchino, A.; Atzeni, S.; Schiavi, A.

2014-01-01

In some regions of a laser driven inertial fusion target, the electron mean-free path can become comparable to or even longer than the electron temperature gradient scale-length. This can be particularly important in shock-ignited (SI) targets, where the laser-spike heated corona reaches temperatures of several keV. In this case, thermal conduction cannot be described by a simple local conductivity model and a Fick's law. Fluid codes usually employ flux-limited conduction models, which preserve causality, but lose important features of the thermal flow. A more accurate thermal flow modeling requires convolution-like non-local operators. In order to improve the simulation of SI targets, the non-local electron transport operator proposed by Schurtz-Nicolaï-Busquet [G. P. Schurtz et al., Phys. Plasmas 7, 4238 (2000)] has been implemented in the DUED fluid code. Both one-dimensional (1D) and two-dimensional (2D) simulations of SI targets have been performed. 1D simulations of the ablation phase highlight that while the shock profile and timing might be mocked up with a flux-limiter; the electron temperature profiles exhibit a relatively different behavior with no major effects on the final gain. The spike, instead, can only roughly be reproduced with a fixed flux-limiter value. 1D target gain is however unaffected, provided some minor tuning of laser pulses. 2D simulations show that the use of a non-local thermal conduction model does not affect the robustness to mispositioning of targets driven by quasi-uniform laser irradiation. 2D simulations performed with only two final polar intense spikes yield encouraging results and support further studies

Effects of non-local electron transport in one-dimensional and two-dimensional simulations of shock-ignited inertial confinement fusion targets

Science.gov (United States)

Marocchino, A.; Atzeni, S.; Schiavi, A.

2014-01-01

In some regions of a laser driven inertial fusion target, the electron mean-free path can become comparable to or even longer than the electron temperature gradient scale-length. This can be particularly important in shock-ignited (SI) targets, where the laser-spike heated corona reaches temperatures of several keV. In this case, thermal conduction cannot be described by a simple local conductivity model and a Fick's law. Fluid codes usually employ flux-limited conduction models, which preserve causality, but lose important features of the thermal flow. A more accurate thermal flow modeling requires convolution-like non-local operators. In order to improve the simulation of SI targets, the non-local electron transport operator proposed by Schurtz-Nicolaï-Busquet [G. P. Schurtz et al., Phys. Plasmas 7, 4238 (2000)] has been implemented in the DUED fluid code. Both one-dimensional (1D) and two-dimensional (2D) simulations of SI targets have been performed. 1D simulations of the ablation phase highlight that while the shock profile and timing might be mocked up with a flux-limiter; the electron temperature profiles exhibit a relatively different behavior with no major effects on the final gain. The spike, instead, can only roughly be reproduced with a fixed flux-limiter value. 1D target gain is however unaffected, provided some minor tuning of laser pulses. 2D simulations show that the use of a non-local thermal conduction model does not affect the robustness to mispositioning of targets driven by quasi-uniform laser irradiation. 2D simulations performed with only two final polar intense spikes yield encouraging results and support further studies.

One-pot growth of two-dimensional lateral heterostructures via sequential edge-epitaxy

Science.gov (United States)

Sahoo, Prasana K.; Memaran, Shahriar; Xin, Yan; Balicas, Luis; Gutiérrez, Humberto R.

2018-01-01

Two-dimensional heterojunctions of transition-metal dichalcogenides have great potential for application in low-power, high-performance and flexible electro-optical devices, such as tunnelling transistors, light-emitting diodes, photodetectors and photovoltaic cells. Although complex heterostructures have been fabricated via the van der Waals stacking of different two-dimensional materials, the in situ fabrication of high-quality lateral heterostructures with multiple junctions remains a challenge. Transition-metal-dichalcogenide lateral heterostructures have been synthesized via single-step, two-step or multi-step growth processes. However, these methods lack the flexibility to control, in situ, the growth of individual domains. In situ synthesis of multi-junction lateral heterostructures does not require multiple exchanges of sources or reactors, a limitation in previous approaches as it exposes the edges to ambient contamination, compromises the homogeneity of domain size in periodic structures, and results in long processing times. Here we report a one-pot synthetic approach, using a single heterogeneous solid source, for the continuous fabrication of lateral multi-junction heterostructures consisting of monolayers of transition-metal dichalcogenides. The sequential formation of heterojunctions is achieved solely by changing the composition of the reactive gas environment in the presence of water vapour. This enables selective control of the water-induced oxidation and volatilization of each transition-metal precursor, as well as its nucleation on the substrate, leading to sequential edge-epitaxy of distinct transition-metal dichalcogenides. Photoluminescence maps confirm the sequential spatial modulation of the bandgap, and atomic-resolution images reveal defect-free lateral connectivity between the different transition-metal-dichalcogenide domains within a single crystal structure. Electrical transport measurements revealed diode-like responses across the

Lattice Boltzmann simulation of CO2 reactive transport in network fractured media

Science.gov (United States)

Tian, Zhiwei; Wang, Junye

2017-08-01

Carbon dioxide (CO2) geological sequestration plays an important role in mitigating CO2 emissions for climate change. Understanding interactions of the injected CO2 with network fractures and hydrocarbons is key for optimizing and controlling CO2 geological sequestration and evaluating its risks to ground water. However, there is a well-known, difficult process in simulating the dynamic interaction of fracture-matrix, such as dynamic change of matrix porosity, unsaturated processes in rock matrix, and effect of rock mineral properties. In this paper, we develop an explicit model of the fracture-matrix interactions using multilayer bounce-back treatment as a first attempt to simulate CO2 reactive transport in network fractured media through coupling the Dardis's LBM porous model for a new interface treatment. Two kinds of typical fracture networks in porous media are simulated: straight cross network fractures and interleaving network fractures. The reaction rate and porosity distribution are illustrated and well-matched patterns are found. The species concentration distribution and evolution with time steps are also analyzed and compared with different transport properties. The results demonstrate the capability of this model to investigate the complex processes of CO2 geological injection and reactive transport in network fractured media, such as dynamic change of matrix porosity.

A Monte Carlo Green's function method for three-dimensional neutron transport

International Nuclear Information System (INIS)

Gamino, R.G.; Brown, F.B.; Mendelson, M.R.

1992-01-01

This paper describes a Monte Carlo transport kernel capability, which has recently been incorporated into the RACER continuous-energy Monte Carlo code. The kernels represent a Green's function method for neutron transport from a fixed-source volume out to a particular volume of interest. This method is very powerful transport technique. Also, since kernels are evaluated numerically by Monte Carlo, the problem geometry can be arbitrarily complex, yet exact. This method is intended for problems where an ex-core neutron response must be determined for a variety of reactor conditions. Two examples are ex-core neutron detector response and vessel critical weld fast flux. The response is expressed in terms of neutron transport kernels weighted by a core fission source distribution. In these types of calculations, the response must be computed for hundreds of source distributions, but the kernels only need to be calculated once. The advance described in this paper is that the kernels are generated with a highly accurate three-dimensional Monte Carlo transport calculation instead of an approximate method such as line-of-sight attenuation theory or a synthesized three-dimensional discrete ordinates solution

Image-based modeling of flow and reactive transport in porous media

Science.gov (United States)

Qin, Chao-Zhong; Hoang, Tuong; Verhoosel, Clemens V.; Harald van Brummelen, E.; Wijshoff, Herman M. A.

2017-04-01

Due to the availability of powerful computational resources and high-resolution acquisition of material structures, image-based modeling has become an important tool in studying pore-scale flow and transport processes in porous media [Scheibe et al., 2015]. It is also playing an important role in the upscaling study for developing macroscale porous media models. Usually, the pore structure of a porous medium is directly discretized by the voxels obtained from visualization techniques (e.g. micro CT scanning), which can avoid the complex generation of computational mesh. However, this discretization may considerably overestimate the interfacial areas between solid walls and pore spaces. As a result, it could impact the numerical predictions of reactive transport and immiscible two-phase flow. In this work, two types of image-based models are used to study single-phase flow and reactive transport in a porous medium of sintered glass beads. One model is from a well-established voxel-based simulation tool. The other is based on the mixed isogeometric finite cell method [Hoang et al., 2016], which has been implemented in the open source Nutils (http://www.nutils.org). The finite cell method can be used in combination with isogeometric analysis to enable the higher-order discretization of problems on complex volumetric domains. A particularly interesting application of this immersed simulation technique is image-based analysis, where the geometry is smoothly approximated by segmentation of a B-spline level set approximation of scan data [Verhoosel et al., 2015]. Through a number of case studies by the two models, we will show the advantages and disadvantages of each model in modeling single-phase flow and reactive transport in porous media. Particularly, we will highlight the importance of preserving high-resolution interfaces between solid walls and pore spaces in image-based modeling of porous media. References Hoang, T., C. V. Verhoosel, F. Auricchio, E. H. van

Three-Dimensional Inverse Transport Solver Based on Compressive Sensing Technique

Science.gov (United States)

Cheng, Yuxiong; Wu, Hongchun; Cao, Liangzhi; Zheng, Youqi

2013-09-01

According to the direct exposure measurements from flash radiographic image, a compressive sensing-based method for three-dimensional inverse transport problem is presented. The linear absorption coefficients and interface locations of objects are reconstructed directly at the same time. It is always very expensive to obtain enough measurements. With limited measurements, compressive sensing sparse reconstruction technique orthogonal matching pursuit is applied to obtain the sparse coefficients by solving an optimization problem. A three-dimensional inverse transport solver is developed based on a compressive sensing-based technique. There are three features in this solver: (1) AutoCAD is employed as a geometry preprocessor due to its powerful capacity in graphic. (2) The forward projection matrix rather than Gauss matrix is constructed by the visualization tool generator. (3) Fourier transform and Daubechies wavelet transform are adopted to convert an underdetermined system to a well-posed system in the algorithm. Simulations are performed and numerical results in pseudo-sine absorption problem, two-cube problem and two-cylinder problem when using compressive sensing-based solver agree well with the reference value.

Three-dimensional core analysis on a super fast reactor with negative local void reactivity

International Nuclear Information System (INIS)

Cao Liangzhi; Oka, Yoshiaki; Ishiwatari, Yuki; Ikejiri, Satoshi

2009-01-01

Keeping negative void reactivity throughout the cycle life is one of the most important requirements for the design of a supercritical water-cooled fast reactor (super fast reactor). Previous conceptual design has negative overall void reactivity. But the local void reactivity, which is defined as the reactivity change when the coolant of one fuel assembly disappears, also needs to be kept negative throughout the cycle life because the super fast reactor is designed with closed fuel assemblies. The mechanism of the local void reactivity is theoretically analyzed from the neutrons balance point of view. Three-dimensional neutronics/thermal-hydraulic coupling calculation is employed to analyze the characteristics of the super fast reactor including the local void reactivity. Some configurations of the core are optimized to decrease the local void reactivity. A reference core is successfully designed with keeping both overall and local void reactivity negative. The maximum local void reactivity is less than -30 pcm

Marine phages as excellent tracers for reactive colloidal transport in porous media

Science.gov (United States)

Ghanem, Nawras; Chatzinotas, Antonis; Harms, Hauke; Wick, Lukas Y.

2016-04-01

Question: Here we evaluate marine phages as specific markers of hydrological flow and reactive transport of colloidal particles in the Earth's critical zone (CZ). Marine phages and their bacterial hosts are naturally absent in the CZ, and can be detected with extremely high sensitivity. In the framework of the DFG Collaborative Research Center AquaDiva, we asked the following questions: (1) Are marine phages useful specific markers of hydrological flow and reactive transport in porous media? and (2) Which phage properties are relevant drivers for the transport of marine phages in porous media? Methods: Seven marine phages from different families (as well two commonly used terrestrial phages) were selected based on their morphology, size and physico-chemical surface properties (surface charge and hydrophobicity). Phage properties were assessed by electron microscopy, dynamic light scattering and water contact angle analysis (CA). Sand-filled laboratory percolation columns were used to study transport. The breakthrough curves of the phages were analyzed using the clean bed filtration theory and the XDLVO theory of colloid stability, respectively. Phages were quantified by a modified high- throughput plaque assay and a culture-independent particle counting method approach. Results: Our data show that most marine tested phages exhibited highly variable transport rates and deposition efficiency, yet generally high colloidal stability and viability. We find that size, morphology and hydrophobicity are key factors shaping the transport efficiency of phages. Differing deposition efficiencies of the phages were also supported by calculated XDLVO interaction energy profile. Conclusion: Marine phages have a high potential for the use as sensitive tracers in terrestrial habitats with their surface properties playing a crucial role for their transport. Marine phages however, exhibit differences in their deposition efficiency depending on their morphology, hydrophobicity and

On the validity of travel-time based nonlinear bioreactive transport models in steady-state flow.

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Sanz-Prat, Alicia; Lu, Chuanhe; Finkel, Michael; Cirpka, Olaf A

2015-01-01

Travel-time based models simplify the description of reactive transport by replacing the spatial coordinates with the groundwater travel time, posing a quasi one-dimensional (1-D) problem and potentially rendering the determination of multidimensional parameter fields unnecessary. While the approach is exact for strictly advective transport in steady-state flow if the reactive properties of the porous medium are uniform, its validity is unclear when local-scale mixing affects the reactive behavior. We compare a two-dimensional (2-D), spatially explicit, bioreactive, advective-dispersive transport model, considered as "virtual truth", with three 1-D travel-time based models which differ in the conceptualization of longitudinal dispersion: (i) neglecting dispersive mixing altogether, (ii) introducing a local-scale longitudinal dispersivity constant in time and space, and (iii) using an effective longitudinal dispersivity that increases linearly with distance. The reactive system considers biodegradation of dissolved organic carbon, which is introduced into a hydraulically heterogeneous domain together with oxygen and nitrate. Aerobic and denitrifying bacteria use the energy of the microbial transformations for growth. We analyze six scenarios differing in the variance of log-hydraulic conductivity and in the inflow boundary conditions (constant versus time-varying concentration). The concentrations of the 1-D models are mapped to the 2-D domain by means of the kinematic (for case i), and mean groundwater age (for cases ii & iii), respectively. The comparison between concentrations of the "virtual truth" and the 1-D approaches indicates extremely good agreement when using an effective, linearly increasing longitudinal dispersivity in the majority of the scenarios, while the other two 1-D approaches reproduce at least the concentration tendencies well. At late times, all 1-D models give valid approximations of two-dimensional transport. We conclude that the

Electrical and thermoelectric transport properties of two-dimensional fermionic systems with k-cubic spin-orbit coupling.

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Mawrie, Alestin; Verma, Sonu; Ghosh, Tarun Kanti

2017-09-01

We investigate effect of k-cubic spin-orbit interaction on electrical and thermoelectric transport properties of two-dimensional fermionic systems. We obtain exact analytical expressions of the inverse relaxation time (IRT) and the Drude conductivity for long-range Coulomb and short-range delta scattering potentials. The IRT reveals that the scattering is completely suppressed along the three directions θ = (2n+1)π/3 with n=1,2,3. We also obtain analytical results of the thermopower and thermal conductivity at low temperature. The thermoelectric transport coefficients obey the Wiedemann-Franz law, even in the presence of k-cubic Rashba spin-orbit interaction (RSOI) at low temperature. In the presence of quantizing magnetic field, the signature of the RSOI is revealed through the appearance of the beating pattern in the Shubnikov-de Haas (SdH) oscillations of thermopower and thermal conductivity in low magnetic field regime. The empirical formulae for the SdH oscillation frequencies accurately describe the locations of the beating nodes. The beating pattern in magnetothermoelectric measurement can be used to extract the spin-orbit coupling constant. © 2017 IOP Publishing Ltd.

Electrical and thermoelectric transport properties of two-dimensional fermionic systems with k-cubic spin-orbit coupling

Science.gov (United States)

Mawrie, Alestin; Verma, Sonu; Kanti Ghosh, Tarun

2017-11-01

We investigate the effect of k-cubic spin-orbit interaction on the electrical and thermoelectric transport properties of two-dimensional fermionic systems. We obtain exact analytical expressions of the inverse relaxation time (IRT) and the Drude conductivity for long-range Coulomb and short-range delta scattering potentials. The IRT reveals that the scattering is completely suppressed along the three directions θ^\\prime = (2n+1)π/3 with n=1, 2, 3 . We also obtain analytical results of the thermopower and thermal conductivity at low temperature. The thermoelectric transport coefficients obey the Wiedemann-Franz law, even in the presence of k-cubic Rashba spin-orbit interaction (RSOI) at low temperature. In the presence of a quantizing magnetic field, the signature of the RSOI is revealed through the appearance of the beating pattern in the Shubnikov-de Haas (SdH) oscillations of thermopower and thermal conductivity in the low magnetic field regime. The empirical formulae for the SdH oscillation frequencies accurately describe the locations of the beating nodes. The beating pattern in magnetothermoelectric measurement can be used to extract the spin-orbit coupling constant.

TRIDENT: a two-dimensional, multigroup, triangular mesh discrete ordinates, explicit neutron transport code

International Nuclear Information System (INIS)

Seed, T.J.; Miller, W.F. Jr.; Brinkley, F.W. Jr.

1977-03-01

TRIDENT solves the two-dimensional-multigroup-transport equations in rectangular (x-y) and cylindrical (r-z) geometries using a regular triangular mesh. Regular and adjoint, inhomogeneous and homogeneous (k/sub eff/ and eigenvalue searches) problems subject to vacuum, reflective, white, or source boundary conditions are solved. General anisotropic scattering is allowed and anisotropic-distributed sources are permitted. The discrete-ordinates approximation is used for the neutron directional variables. An option is included to append a fictitious source to the discrete-ordinates equations that is defined such that spherical-harmonics solutions (in x-y geometry) or spherical-harmonics-like solutions (in r-z geometry) are obtained. A spatial-finite-element method is used in which the angular flux is expressed as a linear polynomial in each triangle that is discontinous at triangle boundaries. Unusual Features of the program: Provision is made for creation of standard interface output files for S/sub N/ constants, angle-integrated (scalar) fluxes, and angular fluxes. Standard interface input files for S/sub N/ constants, inhomogeneous sources, cross sections, and the scalar flux may be read. Flexible edit options as well as a dump and restart capability are provided

Predicting Reactive Transport Dynamics in Carbonates using Initial Pore Structure

Science.gov (United States)

Menke, H. P.; Nunes, J. P. P.; Blunt, M. J.

2017-12-01

Understanding rock-fluid interaction at the pore-scale is imperative for accurate predictive modelling of carbon storage permanence. However, coupled reactive transport models are computationally expensive, requiring either a sacrifice of resolution or high performance computing to solve relatively simple geometries. Many recent studies indicate that initial pore structure many be the dominant mechanism in determining the dissolution regime. Here we investigate how well the initial pore structure is predictive of distribution and amount of dissolution during reactive flow using particle tracking on the initial image. Two samples of carbonate rock with varying initial pore space heterogeneity were reacted with reservoir condition CO2-saturated brine and scanned dynamically during reactive flow at a 4-μm resolution between 4 and 40 times using 4D X-ray micro-tomography over the course of 1.5 hours using μ-CT. Flow was modelled on the initial binarized image using a Navier-Stokes solver. Particle tracking was then run on the velocity fields, the streamlines were traced, and the streamline density was calculated both on a voxel-by-voxel and a channel-by-channel basis. The density of streamlines was then compared to the amount of dissolution in subsequent time steps during reaction. It was found that for the flow and transport regimes studied, the streamline density distribution in the initial image accurately predicted the dominant pathways of dissolution and gave good indicators of the type of dissolution regime that would later develop. This work suggests that the eventual reaction-induced changes in pore structure are deterministic rather than stochastic and can be predicted with high resolution imaging of unreacted rock.

Structural consequences of the natural substitution, E9K, on reactive-site-hydrolyzed squash (Cucurbita maxima) trypsin inhibitor (CMTI), as studied by two-dimensional NMR.

Science.gov (United States)

Krishnamoorthi, R; Lin, C L; VanderVelde, D

1992-06-02

Sequence-specific hydrogen-1 NMR assignments were made to all of the 29 amino acid residues of reactive-site-hydrolyzed Cucurbita maxima trypsin inhibitor I (CMTI-I*) by the application of two-dimensional NMR (2D NMR) techniques, and its secondary structural elements (two tight turns, a 3(10)-helix, and a triple-stranded beta-sheet) were identified on the basis of short-range NOESY cross peaks and deuterium-exchange kinetics. These secondary structural elements are present in the intact inhibitor [Holak, T. A., Gondol, D., Otlewski, J., & Wilusz, T. (1989) J. Mol. Biol. 210, 635-648] and are unaffected by the hydrolysis of the reactive-site peptide bond between Arg5 and Ile6, in accordance with the earlier conclusion reached for CMTI-III* [Krishnamoorthi, R., Gong, Y.-X., Lin, C. S., & VanderVelde, D. (1992) Biochemistry 31, 898-904]. Chemical shifts of backbone hydrogen atoms, peptide NH's, and C alpha H's, of CMTI-I* were compared with those of the intact inhibitor, CMTI-I, and of the reactive-site-hydrolyzed, natural, E9K variant, CMTI-III*. Cleavage of the Arg5-Ile6 peptide bond resulted in changes of chemical shifts of most of the backbone atoms of CMTI-I, in agreement with the earlier results obtained for CMTI-III. Comparison of chemical shifts of backbone hydrogen atoms of CMTI-I* and CMTI-III* revealed no changes, except for residues Glu9 and His25. However, the intact forms of the same two proteins, CMTI-I and CMTI-III, showed small but significant perturbations of chemical shifts of residues that made up the secondary structural elements of the inhibitors.(ABSTRACT TRUNCATED AT 250 WORDS)

Quasi-three dimensional dynamic modeling of a proton exchange membrane fuel cell with consideration of two-phase water transport through a gas diffusion layer

International Nuclear Information System (INIS)

Kang, Sanggyu

2015-01-01

Water management is one of the challenging issues for low-temperature PEMFCs (proton exchange membrane fuel cells). When liquid water is formed at the GDL (gas diffusion layer), the pathway of reactant gas can be blocked, which inhibits the electrochemical reaction of PEMFC. Thus, liquid water transport through GDL is a critical factor determining the performance of a PEMFC. In present study, quasi-three dimensional dynamic modeling of PEMFC with consideration of two-phase water transport through GDL is developed. To investigate the distributions of PEMFC characteristics, including current density, species mole fraction, and membrane hydration, the PEMFC was discretized into twenty control volumes along the anode channel. To resolve the mass and energy conservation, the PEMFC is discretized into eleven and fifteen control volumes in the perpendicular direction, respectively. The dynamic variation of PEMFC characteristics of cell voltage, overvoltage of activation and ohmic, liquid water saturation through a GDL, and oxygen concentration were captured during transient behavior. - Highlights: • A quasi-three dimensional two-phase dynamic model of PEMFC is developed. • Presented model is validated by comparison with experimental data. • Two-phase model is compared with one-phase model at steady-states and transients.

MoMaS reactive transport benchmark using PFLOTRAN

Science.gov (United States)

Park, H.

2017-12-01

MoMaS benchmark was developed to enhance numerical simulation capability for reactive transport modeling in porous media. The benchmark was published in late September of 2009; it is not taken from a real chemical system, but realistic and numerically challenging tests. PFLOTRAN is a state-of-art massively parallel subsurface flow and reactive transport code that is being used in multiple nuclear waste repository projects at Sandia National Laboratories including Waste Isolation Pilot Plant and Used Fuel Disposition. MoMaS benchmark has three independent tests with easy, medium, and hard chemical complexity. This paper demonstrates how PFLOTRAN is applied to this benchmark exercise and shows results of the easy benchmark test case which includes mixing of aqueous components and surface complexation. Surface complexations consist of monodentate and bidentate reactions which introduces difficulty in defining selectivity coefficient if the reaction applies to a bulk reference volume. The selectivity coefficient becomes porosity dependent for bidentate reaction in heterogeneous porous media. The benchmark is solved by PFLOTRAN with minimal modification to address the issue and unit conversions were made properly to suit PFLOTRAN.

A closed-form solution for the two-dimensional transport equation by the LTS{sub N} nodal method in the energy range of Compton effect

Energy Technology Data Exchange (ETDEWEB)

Rodriguez, B.D.A., E-mail: barbararodriguez@furg.b [Universidade Federal do Rio Grande, Instituto de Matematica, Estatistica e Fisica, Rio Grande, RS (Brazil); Vilhena, M.T., E-mail: vilhena@mat.ufrgs.b [Universidade Federal do Rio Grande do Sul, Departamento de Matematica Pura e Aplicada, Porto Alegre, RS (Brazil); Hoff, G., E-mail: hoff@pucrs.b [Pontificia Universidade Catolica do Rio Grande do Sul, Faculdade de Fisica, Porto Alegre, RS (Brazil); Bodmann, B.E.J., E-mail: bardo.bodmann@ufrgs.b [Universidade Federal do Rio Grande do Sul, Departamento de Matematica Pura e Aplicada, Porto Alegre, RS (Brazil)

2011-01-15

In the present work we report on a closed-form solution for the two-dimensional Compton transport equation by the LTS{sub N} nodal method in the energy range of Compton effect. The solution is determined using the LTS{sub N} nodal approach for homogeneous and heterogeneous rectangular domains, assuming the Klein-Nishina scattering kernel and a multi-group model. The solution is obtained by two one-dimensional S{sub N} equation systems resulting from integrating out one of the orthogonal variables of the S{sub N} equations in the rectangular domain. The leakage angular fluxes are approximated by exponential forms, which allows to determine a closed-form solution for the photons transport equation. The angular flux and the parameters of the medium are used for the calculation of the absorbed energy in rectangular domains with different dimensions and compositions. In this study, only the absorbed energy by Compton effect is considered. We present numerical simulations and comparisons with results obtained by using the simulation platform GEANT4 (version 9.1) with its low energy libraries.

A retrospective and prospective survey of three-dimensional transport calculations

International Nuclear Information System (INIS)

Nakahara, Yasuaki

1985-01-01

A retrospective survey is made on the three-dimensional radiation transport calculations. Introduction is given to computer codes based on the distinctive numerical methods such as the Monte Carlo, Direct Integration, Ssub(n) and Finite Element Methods to solve the three-dimensional transport equations. Prospective discussions are made on pros and cons of these methods. (author)

Transport Methods Conquering the Seven-Dimensional Mountain

International Nuclear Information System (INIS)

Graziani, F; Olson, G

2003-01-01

In a wide variety of applications, a significant fraction of the momentum and energy present in a physical problem is carried by the transport of particles. Depending on the circumstances, the types of particles might involve some or all of photons, neutrinos, charged particles, or neutrons. In application areas that use transport, the computational time is usually dominated by the transport calculation. Therefore, there is a potential for great synergy; progress in transport algorithms could help quicken the time to solution for many applications. The complexity, and hence expense, involved in solving the transport problem can be understood by realizing that the general solution to the Boltzmann transport equation is seven dimensional: 3 spatial coordinates, 2 angles, 1 time, and 1 for speed or energy. Low-order approximations to the transport equation are frequently used due in part to physical justification but many times simply because a solution to the full transport problem is too computationally expensive. An example is the diffusion equation, which effectively drops the two angles in phase space by assuming that a linear representation in angle is adequate. Another approximation is the grey approximation, which drops the energy variable by averaging over it. If the grey approximation is applied to the diffusion equation, the expense of solving what amounts to the simplest possible description of transport is roughly equal to the cost of implicit computational fluid dynamics. It is clear therefore, that for those application areas needing some form of transport, fast, accurate and robust transport algorithms can lead to an increase in overall code performance and a decrease in time to solution. The seven-dimensional nature of transport means that factors of 100 or 1000 improvement in computer speed or memory are quickly absorbed in slightly higher resolution in space, angle, and energy. Therefore, the biggest advances in the last few years and in the next

An Assessment of Factors Affecting Reactive Transport of Biodegradable BTEX in an Unconfined Aquifer System, Tehran Oil Refinery, Iran

Directory of Open Access Journals (Sweden)

A. Agah

2012-12-01

Full Text Available Risk-based assessment methods are commonly used at the contaminated sites by hydrocarbon pollutants. This paper presents the results of a two-dimensional finite volume model of reactive transport of biodegradable BTEX which have been developed for the saturated zone of an unconfined aquifer in the Pump station area of Tehran oil refinery, Iran. The model governing equations were numerically solved by modification of a general commercial software called PHOENICS. To reduce costs in general, many input parameters of a model are often approximated based on the used values in the contaminated sites with same conditions. It was not fully recognised the effect of errors in these inputs on modelling outputs. Thus, a sensitivity analysis was carried out to determine the influence of parameters variability on the results of model. For this analysis, the sensitivity of the model to changes in the dispersivity, distribution coefficient, parameters of Monod, Michaelis-Menten, first- and zero- order kinetics modes on the BTEX contaminant plume were examined by performing several simulations. It was found that the model is sensitive to changes in dispersivity and parameters of Michaelis-Menten, first- and zero- order kinetics model. On the other hand, the predictions for plumes assuming Monod kinetics are similar, even if different values for parameterization are chosen. The reason for this insensibility is that degradation is not limited by microbial kinetics in the simulation, but by dispersive mixing. Quantifying the effect of changes in model input parameters on the modelling results is essential when it is desired to recognise which model parameters are more vital on the fate and transport of reactive pollutants. Furthermore, this process can provide an insight into understanding pollutant transportation mechanisms.

Prospects in deterministic three dimensional whole-core transport calculations

International Nuclear Information System (INIS)

Sanchez, Richard

2012-01-01

The point we made in this paper is that, although detailed and precise three-dimensional (3D) whole-core transport calculations may be obtained in the future with massively parallel computers, they would have an application to only some of the problems of the nuclear industry, more precisely those regarding multiphysics or for methodology validation or nuclear safety calculations. On the other hand, typical design reactor cycle calculations comprising many one-point core calculations can have very strict constraints in computing time and will not directly benefit from the advances in computations in large scale computers. Consequently, in this paper we review some of the deterministic 3D transport methods which in the very near future may have potential for industrial applications and, even with low-order approximations such as a low resolution in energy, might represent an advantage as compared with present industrial methodology, for which one of the main approximations is due to power reconstruction. These methods comprise the response-matrix method and methods based on the two-dimensional (2D) method of characteristics, such as the fusion method.

Flow and nutrient dynamics in a subterranean estuary (Waquoit Bay, MA, USA): Field data and reactive transport modeling

Science.gov (United States)

Spiteri, Claudette; Slomp, Caroline P.; Charette, Matthew A.; Tuncay, Kagan; Meile, Christof

2008-07-01

A two-dimensional (2D) reactive transport model is used to investigate the controls on nutrient ( NO3-, NH4+, PO 4) dynamics in a coastal aquifer. The model couples density-dependent flow to a reaction network which includes oxic degradation of organic matter, denitrification, iron oxide reduction, nitrification, Fe 2+ oxidation and sorption of PO 4 onto iron oxides. Porewater measurements from a well transect at Waquoit Bay, MA, USA indicate the presence of a reducing plume with high Fe 2+, NH4+, DOC (dissolved organic carbon) and PO 4 concentrations overlying a more oxidizing NO3--rich plume. These two plumes travel nearly conservatively until they start to overlap in the intertidal coastal sediments prior to discharge into the bay. In this zone, the aeration of the surface beach sediments drives nitrification and allows the precipitation of iron oxide, which leads to the removal of PO 4 through sorption. Model simulations suggest that removal of NO3- through denitrification is inhibited by the limited overlap between the two freshwater plumes, as well as by the refractory nature of terrestrial DOC. Submarine groundwater discharge is a significant source of NO3- to the bay.

Collective transport of Lennard–Jones particles through one-dimensional periodic potentials

International Nuclear Information System (INIS)

He Jian-hui; Wen Jia-le; Chen Pei-rong; Zheng Dong-qin; Zhong Wei-rong

2017-01-01

The surrounding media in which transport occurs contains various kinds of fields, such as particle potentials and external potentials. One of the important questions is how elements work and how position and momentum are redistributed in the diffusion under these conditions. For enriching Fick’s law, ordinary non-equilibrium statistical physics can be used to understand the complex process. This study attempts to discuss particle transport in the one-dimensional channel under external potential fields. Two kinds of potentials—the potential well and barrier—which do not change the potential in total, are built during the diffusion process. There are quite distinct phenomena because of the different one-dimensional periodic potentials. By the combination of a Monte Carlo method and molecular dynamics, we meticulously explore why an external potential field impacts transport by the subsection and statistical method. Besides, one piece of evidence of the Maxwell velocity distribution is confirmed under the assumption of local equilibrium. The simple model is based on the key concept that relates the flux to sectional statistics of position and momentum and could be referenced in similar transport problems. (rapid communication)

Reactive solute transport in acidic streams

Science.gov (United States)

Broshears, R.E.

1996-01-01

Spatial and temporal profiles of Ph and concentrations of toxic metals in streams affected by acid mine drainage are the result of the interplay of physical and biogeochemical processes. This paper describes a reactive solute transport model that provides a physically and thermodynamically quantitative interpretation of these profiles. The model combines a transport module that includes advection-dispersion and transient storage with a geochemical speciation module based on MINTEQA2. Input to the model includes stream hydrologic properties derived from tracer-dilution experiments, headwater and lateral inflow concentrations analyzed in field samples, and a thermodynamic database. Simulations reproduced the general features of steady-state patterns of observed pH and concentrations of aluminum and sulfate in St. Kevin Gulch, an acid mine drainage stream near Leadville, Colorado. These patterns were altered temporarily by injection of sodium carbonate into the stream. A transient simulation reproduced the observed effects of the base injection.

Simulation of the formation of two-dimensional Coulomb liquids and solids in dusty plasmas

International Nuclear Information System (INIS)

Hwang, H.H.; Kushner, M.J.

1997-01-01

Dust particle transport in low-temperature plasmas has recently received considerable attention due to the desire to minimize contamination of wafers during plasma processing of microelectronics devices. Laser light scattering observations of dust particles near wafers in reactive-ion-etching (RIE) radio frequency (rf) discharges have revealed clouds which display collective behavior. These observations have motivated experimental studies of the Coulomb liquid and solid properties of these systems. In this paper, we present results from a two-dimensional model for dust particle transport in RIE rf discharges in which we include particle-particle Coulomb interactions. We predict the formation of Coulomb liquids and solids. These predictions are based both on values of Γ>2 (liquid) and Γ>170 (solid), where Γ is the ratio of electrostatic potential energy to thermal energy, and on crystal-like structure in the pair correlation function. We find that Coulomb liquids and solids composed of trapped dust particles in RIE discharges are preferentially formed with increasing gas pressure, decreasing particle size, and decreasing rf power. We also observe the ejection of particles from dust crystals which completely fill trapping sites, as well as lattice disordering followed by annealing and refreezing. copyright 1997 American Institute of Physics

Three dimensional transport model for toroidal plasmas

International Nuclear Information System (INIS)

Copenhauer, C.

1980-12-01

A nonlinear MHD model, developed for three-dimensional toroidal geometries (asymmetric) and for high β (β approximately epsilon), is used as a basis for a three-dimensional transport model. Since inertia terms are needed in describing evolving magnetic islands, the model can calculate transport, both in the transient phase before nonlinear saturation of magnetic islands and afterwards on the resistive time scale. In the β approximately epsilon ordering, the plasma does not have sufficient energy to compress the parallel magnetic field, which allows the Alfven wave to be eliminated in the reduced nonlinear equations, and the model then follows the slower time scales. The resulting perpendicular and parallel plasma drift velocities can be identified with those of guiding center theory

CFRX, a one-and-a-quarter-dimensional transport code for field-reversed configuration studies

International Nuclear Information System (INIS)

Hsiao Mingyuan

1989-01-01

A one-and-a-quarter-dimensional transport code, which includes radial as well as some two-dimensional effects for field-reversed configurations, is described. The set of transport equations is transformed to a set of new independent and dependent variables and is solved as a coupled initial-boundary value problem. The code simulation includes both the closed and open field regions. The axial effects incorporated include global axial force balance, axial losses in the open field region, and flux surface averaging over the closed field region. A typical example of the code results is also given. (orig.)

Photo-switchable two-dimensional nanofluidic ionic diodes.

Science.gov (United States)

Wang, Lili; Feng, Yaping; Zhou, Yi; Jia, Meijuan; Wang, Guojie; Guo, Wei; Jiang, Lei

2017-06-01

The bottom-up assembly of ion-channel-mimetic nanofluidic devices and materials with two-dimensional (2D) nano-building blocks paves a straightforward way towards the real-world applications of the novel transport phenomena on a nano- or sub-nanoscale. One immediate challenge is to provide the 2D nanofluidic systems with adaptive responsibilities and asymmetric ion transport characteristics. Herein, we introduce a facile and general strategy to provide a graphene-oxide-based 2D nanofluidic system with photo-switchable ionic current rectification (ICR). The degree of ICR can be prominently enhanced upon UV irradiation and it can be perfectly retrieved under irradiation with visible light. A maximum ICR ratio of about 48 was achieved. The smart and functional nanofluidic devices have applications in energy conversion, chemical sensing, water treatment, etc .

Interplay between subsurface structural heterogeneity and multi-species reactive transport in human health risk predictions

Science.gov (United States)

Henri, C.; Fernandez-Garcia, D.; de Barros, F.

2013-12-01

The increasing presence of toxic chemicals released in the subsurface has led to a rapid growth of social concerns and to the need to develop and employ models that can predict the impact of groundwater contamination in human health under uncertainty. Monitored natural attenuation is a common remediation action in many contamination cases and represents an attractive decontamination method. However, natural attenuation can lead to the production of subspecies of distinct toxicity that may pose challenges in pollution management strategies. The actual threat that these contaminants pose to human health and ecosystems greatly depends on the interplay between the complexity of the geological system and the toxicity of the pollutants and their byproducts. In this work, we examine the interplay between multispecies reactive transport and the heterogeneous structure of the contaminated aquifer on human health risk predictions. The structure and organization of hydraulic properties of the aquifer can lead to preferential flow channels and fast contamination pathways. Early travel times, associated to channeling effects, are intuitively perceived as an indicator for high risk. However, in the case of multi-species systems, early travel times may also lead a limited production of daughter species that may contain higher toxicity as in the case of chlorinated compounds. In this work, we model a Perchloroethylene (PCE) contamination problem followed by the sequential first-order production/biodegradation of its daughter species Trichloroethylene (TCE), Dichloroethylene (DCE) and Vinyl Chlorine (VC). For this specific case, VC is known to be a highly toxic contaminant. By performing numerical experiments, we evaluate transport for two distinct three-dimensional aquifer structures. First, a multi-Gaussian hydraulic conductivity field and secondly, a geostatistically equivalent connected field. These two heterogeneity structures will provide two distinct ranges of mean travel

Large-Eddy Simulation of Chemically Reactive Pollutant Transport from a Point Source in Urban Area

Science.gov (United States)

Du, Tangzheng; Liu, Chun-Ho

2013-04-01

Most air pollutants are chemically reactive so using inert scalar as the tracer in pollutant dispersion modelling would often overlook their impact on urban inhabitants. In this study, large-eddy simulation (LES) is used to examine the plume dispersion of chemically reactive pollutants in a hypothetical atmospheric boundary layer (ABL) in neutral stratification. The irreversible chemistry mechanism of ozone (O3) titration is integrated into the LES model. Nitric oxide (NO) is emitted from an elevated point source in a rectangular spatial domain doped with O3. The LES results are compared well with the wind tunnel results available in literature. Afterwards, the LES model is applied to idealized two-dimensional (2D) street canyons of unity aspect ratio to study the behaviours of chemically reactive plume over idealized urban roughness. The relation among various time scales of reaction/turbulence and dimensionless number are analysed.

Fast Transient And Spatially Non-Homogenous Accident Analysis Of Two-Dimensional Cylindrical Nuclear Reactor

International Nuclear Information System (INIS)

Yulianti, Yanti; Su'ud, Zaki; Waris, Abdul; Khotimah, S. N.; Shafii, M. Ali

2010-01-01

The research about fast transient and spatially non-homogenous nuclear reactor accident analysis of two-dimensional nuclear reactor has been done. This research is about prediction of reactor behavior is during accident. In the present study, space-time diffusion equation is solved by using direct methods which consider spatial factor in detail during nuclear reactor accident simulation. Set of equations that obtained from full implicit finite-difference discretization method is solved by using iterative methods ADI (Alternating Direct Implicit). The indication of accident is decreasing macroscopic absorption cross-section that results large external reactivity. The power reactor has a peak value before reactor has new balance condition. Changing of temperature reactor produce a negative Doppler feedback reactivity. The reactivity will reduce excess positive reactivity. Temperature reactor during accident is still in below fuel melting point which is in secure condition.

One-Dimensional Transport with Equilibrium Chemistry (OTEQ) - A Reactive Transport Model for Streams and Rivers

Science.gov (United States)

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.

Reactive solute transport in an asymmetrical fracture-rock matrix system

Science.gov (United States)

Zhou, Renjie; Zhan, Hongbin

2018-02-01

The understanding of reactive solute transport in a single fracture-rock matrix system is the foundation of studying transport behavior in the complex fractured porous media. When transport properties are asymmetrically distributed in the adjacent rock matrixes, reactive solute transport has to be considered as a coupled three-domain problem, which is more complex than the symmetric case with identical transport properties in the adjacent rock matrixes. This study deals with the transport problem in a single fracture-rock matrix system with asymmetrical distribution of transport properties in the rock matrixes. Mathematical models are developed for such a problem under the first-type and the third-type boundary conditions to analyze the spatio-temporal concentration and mass distribution in the fracture and rock matrix with the help of Laplace transform technique and de Hoog numerical inverse Laplace algorithm. The newly acquired solutions are then tested extensively against previous analytical and numerical solutions and are proven to be robust and accurate. Furthermore, a water flushing phase is imposed on the left boundary of system after a certain time. The diffusive mass exchange along the fracture/rock matrixes interfaces and the relative masses stored in each of three domains (fracture, upper rock matrix, and lower rock matrix) after the water flushing provide great insights of transport with asymmetric distribution of transport properties. This study has the following findings: 1) Asymmetric distribution of transport properties imposes greater controls on solute transport in the rock matrixes. However, transport in the fracture is mildly influenced. 2) The mass stored in the fracture responses quickly to water flushing, while the mass stored in the rock matrix is much less sensitive to the water flushing. 3) The diffusive mass exchange during the water flushing phase has similar patterns under symmetric and asymmetric cases. 4) The characteristic distance

Imaging unsteady three-dimensional transport phenomena

Indian Academy of Sciences (India)

2014-01-05

Jan 5, 2014 ... The image data can be jointly analysed with the physical laws governing transport and principles of image formation. Hence, with the experiment suitably carried out, three-dimensional physical domains with unsteady processes can be accommodated. Optical methods promise to breach the holy grail of ...

Lateral electrical transport, optical properties and photocurrent measurements in two-dimensional arrays of silicon nanocrystals embedded in SiO2

Directory of Open Access Journals (Sweden)

Gardelis Spiros

2011-01-01

Full Text Available Abstract In this study we investigate the electronic transport, the optical properties, and photocurrent in two-dimensional arrays of silicon nanocrystals (Si NCs embedded in silicon dioxide, grown on quartz and having sizes in the range between less than 2 and 20 nm. Electronic transport is determined by the collective effect of Coulomb blockade gaps in the Si NCs. Absorption spectra show the well-known upshift of the energy bandgap with decreasing NC size. Photocurrent follows the absorption spectra confirming that it is composed of photo-generated carriers within the Si NCs. In films containing Si NCs with sizes less than 2 nm, strong quantum confinement and exciton localization are observed, resulting in light emission and absence of photocurrent. Our results show that Si NCs are useful building blocks of photovoltaic devices for use as better absorbers than bulk Si in the visible and ultraviolet spectral range. However, when strong quantum confinement effects come into play, carrier transport is significantly reduced due to strong exciton localization and Coulomb blockade effects, thus leading to limited photocurrent.

Theory and application of the RAZOR two-dimensional continuous energy lattice physics code

International Nuclear Information System (INIS)

Zerkle, M.L.; Abu-Shumays, I.K.; Ott, M.W.; Winwood, J.P.

1997-01-01

The theory and application of the RAZOR two-dimensional, continuous energy lattice physics code are discussed. RAZOR solves the continuous energy neutron transport equation in one- and two-dimensional geometries, and calculates equivalent few-group diffusion theory constants that rigorously account for spatial and spectral self-shielding effects. A dual energy resolution slowing down algorithm is used to reduce computer memory and disk storage requirements for the slowing down calculation. Results are presented for a 2D BWR pin cell depletion benchmark problem

Abiotic/biotic coupling in the rhizosphere: a reactive transport modeling analysis

Science.gov (United States)

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.

Inverse modeling of multicomponent reactive transport through single and dual porosity media

Science.gov (United States)

Samper, Javier; Zheng, Liange; Fernández, Ana María; Montenegro, Luis

2008-06-01

Compacted bentonite is foreseen as buffer material for high-level radioactive waste in deep geological repositories because it provides hydraulic isolation, chemical stability, and radionuclide sorption. A wide range of laboratory tests were performed within the framework of FEBEX ( Full-scale Engineered Barrier EXperiment) project to characterize buffer properties and develop numerical models for FEBEX bentonite. Here we present inverse single and dual-continuum multicomponent reactive transport models of a long-term permeation test performed on a 2.5 cm long sample of FEBEX bentonite. Initial saline bentonite porewater was flushed with 5.5 pore volumes of fresh granitic water. Water flux and chemical composition of effluent waters were monitored during almost 4 years. The model accounts for solute advection and diffusion and geochemical reactions such as aqueous complexation, acid-base, cation exchange, protonation/deprotonation by surface complexation and dissolution/precipitation of calcite, chalcedony and gypsum. All of these processes are assumed at local equilibrium. Similar to previous studies of bentonite porewater chemistry on batch systems which attest the relevance of protonation/deprotonation on buffering pH, our results confirm that protonation/deprotonation is a key process in maintaining a stable pH under dynamic transport conditions. Breakthrough curves of reactive species are more sensitive to initial porewater concentration than to effective diffusion coefficient. Optimum estimates of initial porewater chemistry of saturated compacted FEBEX bentonite are obtained by solving the inverse problem of multicomponent reactive transport. While the single-continuum model reproduces the trends of measured data for most chemical species, it fails to match properly the long tails of most breakthrough curves. Such limitation is overcome by resorting to a dual-continuum reactive transport model.

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

International Nuclear Information System (INIS)

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

2011-01-01

Field experiments at a former uranium mill tailings site have identified the potential for stimulating indigenous bacteria to catalyze the conversion of aqueous uranium in the +6 oxidation state to immobile solid-associated uranium in the +4 oxidation state. This effectively removes uranium from solution resulting in groundwater concentrations below actionable standards. Three-dimensional, coupled variably-saturated flow and biogeochemical reactive transport modeling of a 2008 in situ uranium bioremediation field experiment is used to better understand the interplay of transport rates and biogeochemical reaction rates that determine the location and magnitude of key reaction products. A comprehensive reaction network, developed largely through previous 1-D modeling studies, was used to simulate the impacts on uranium behavior of pulsed acetate amendment, seasonal water table variation, spatially-variable physical (hydraulic conductivity, porosity) and geochemical (reactive surface area) material properties. A principal challenge is the mechanistic representation of biologically-mediated terminal electron acceptor process (TEAP) reactions whose products significantly alter geochemical controls on uranium mobility through increases in pH, alkalinity, exchangeable cations, and highly reactive reduction products. In general, these simulations of the 2008 Big Rusty acetate biostimulation field experiment in Rifle, Colorado confirmed previously identified behaviors including (1) initial dominance by iron reducing bacteria that concomitantly reduce aqueous U(VI), (2) sulfate reducing bacteria that become dominant after ∼30 days and outcompete iron reducers for the acetate electron donor, (3) continuing iron-reducer activity and U(VI) bioreduction during dominantly sulfate reducing conditions, and (4) lower apparent U(VI) removal from groundwater during dominantly sulfate reducing conditions. New knowledge on simultaneously active metal and sulfate reducers has been

Two-dimensional cross-section sensitivity and uncertainty analysis of the LBM experience at LOTUS

International Nuclear Information System (INIS)

Davidson, J.W.; Dudziak, D.J.; Pelloni, S.; Stepanek, J.

1989-01-01

In recent years, the LOTUS fusion blanket facility at IGA-EPF in Lausanne provided a series of irradiation experiments with the Lithium Blanket Module (LBM). The LBM has both realistic fusion blanket and materials and configuration. It is approximately an 80-cm cube, and the breeding material is Li 2 . Using as the D-T neutron source the Haefely Neutron Generator (HNG) with an intensity of about 5·10 12 n/s, a series of experiments with the bare LBM as well as with the LBM preceded by Pb, Be and ThO 2 multipliers were carried out. In a recent common Los Alamos/PSI effort, a sensitivity and nuclear data uncertainty path for the modular code system AARE (Advanced Analysis for Reactor Engineering) was developed. This path includes the cross-section code TRAMIX, the one-dimensional finite difference S n -transport code ONEDANT, the two-dimensional finite element S n -transport code TRISM, and the one- and two-dimensional sensitivity and nuclear data uncertainty code SENSIBL. For the nucleonic transport calculations, three 187-neutron-group libraries are presently available: MATXS8A and MATXS8F based on ENDF/B-V evaluations and MAT187 based on JEF/EFF evaluations. COVFILS-2, a 74-group library of neutron cross-sections, scattering matrices and covariances, is the data source for SENSIBL; the 74-group structure of COVFILS-2 is a subset of the Los Alamos 187-group structure. Within the framework of the present work a complete set of forward and adjoint two-dimensional TRISM calculations were performed both for the bare, as well as for the Pb- and Be-preceded, LBM using MATXS8 libraries. Then a two-dimensional sensitivity and uncertainty analysis for all cases was performed

Experimental two-dimensional quantum walk on a photonic chip.

Science.gov (United States)

Tang, Hao; Lin, Xiao-Feng; Feng, Zhen; Chen, Jing-Yuan; Gao, Jun; Sun, Ke; Wang, Chao-Yue; Lai, Peng-Cheng; Xu, Xiao-Yun; Wang, Yao; Qiao, Lu-Feng; Yang, Ai-Lin; Jin, Xian-Min

2018-05-01

Quantum walks, in virtue of the coherent superposition and quantum interference, have exponential superiority over their classical counterpart in applications of quantum searching and quantum simulation. The quantum-enhanced power is highly related to the state space of quantum walks, which can be expanded by enlarging the photon number and/or the dimensions of the evolution network, but the former is considerably challenging due to probabilistic generation of single photons and multiplicative loss. We demonstrate a two-dimensional continuous-time quantum walk by using the external geometry of photonic waveguide arrays, rather than the inner degree of freedoms of photons. Using femtosecond laser direct writing, we construct a large-scale three-dimensional structure that forms a two-dimensional lattice with up to 49 × 49 nodes on a photonic chip. We demonstrate spatial two-dimensional quantum walks using heralded single photons and single photon-level imaging. We analyze the quantum transport properties via observing the ballistic evolution pattern and the variance profile, which agree well with simulation results. We further reveal the transient nature that is the unique feature for quantum walks of beyond one dimension. An architecture that allows a quantum walk to freely evolve in all directions and at a large scale, combining with defect and disorder control, may bring up powerful and versatile quantum walk machines for classically intractable problems.

Study of two-dimensional interchange turbulence

International Nuclear Information System (INIS)

Sugama, Hideo; Wakatani, Masahiro.

1990-04-01

An eddy viscosity model describing enstrophy transfer in two-dimensional turbulence is presented. This model is similar to that of Canuto et al. and provides an equation for the energy spectral function F(k) as a function of the energy input rate to the system per unit wavenumber, γ s (k). In the enstrophy-transfer inertial range, F(k)∝ k -3 is predicted by the model. The eddy viscosity model is applied to the interchange turbulence of a plasma in shearless magnetic field. Numerical simulation of the two-dimensional interchange turbulence demonstrates that the energy spectrum in the high wavenumber region is well described by this model. The turbulent transport driven by the interchange turbulence is expressed in terms of the Nusselt number Nu, the Rayleigh number Ra and Prantl number Pr in the same manner as that of thermal convection problem. When we use the linear growth rate for γ s (k), our theoretical model predicts that Nu ∝ (Ra·Pr) 1/2 for a constant background pressure gradient and Nu ∝ (Ra·Pr) 1/3 for a self-consistent background pressure profile with the stress-free slip boundary conditions. The latter agrees with our numerical result showing Nu ∝ Ra 1/3 . (author)

A one-dimensional plasma and impurity transport model for reversed field pinches

International Nuclear Information System (INIS)

Veerasingam, R.

1991-11-01

In this thesis a one-dimensional (1-D) plasma and impurity transport model is developed to address issues related to impurity behavior in Reversed Field Pinch (RFP) fusion plasmas. A coronal non-equilibrium model is used for impurities. The impurity model is incorporated into an existing one dimensional plasma transport model creating a multi-species plasma transport model which treats the plasma and impurity evolution self-consistently. Neutral deuterium particles are treated using a one-dimensional (slab) model of neutral transport. The resulting mode, RFPBI, is then applied to existing RFP devices such as ZT-40M and MST, and also to examine steady state behavior of ZTH based on the design parameters. A parallel algorithm for the impurity transport equations is implemented and tested to determine speedup and efficiency

Growth and electronic properties of two-dimensional systems on (110) oriented GaAs

Energy Technology Data Exchange (ETDEWEB)

Fischer, F.

2005-07-01

As the only non-polar plane the (110) surface has a unique role in GaAs. Together with Silicon as a dopant it is an important substrate orientation for the growth of n-type or p-type heterostructures. As a consequence, this thesis will concentrate on growth and research on that surface. In the course of this work we were able to realize two-dimensional electron systems with the highest mobilities reported so far on this orientation. Therefore, we review the necessary growth conditions and the accompanying molecular process. The two-dimensional electron systems allowed the study of a new, intriguing transport anisotropy not explained by current theory. Moreover, we were the first growing a two-dimensional hole gas on (110) GaAs with Si as dopant. For this purpose we invented a new growth modulation technique necessary to retrieve high mobility systems. In addition, we discovered and studied the metal-insulator transition in thin bulk p-type layers on (110) GaAs. Besides we investigated the activation process related to the conduction in the valence band and a parallelly conducting hopping band. The new two-dimensional hole gases revealed interesting physics. We studied the zero B-field spin splitting in these systems and compared it with the known theory. Furthermore, we investigated the anisotropy of the mobility. As opposed to the expectations we observed a strong persistent photoconductivity in our samples. Landau levels for two dimensional hole systems are non-linear and can show anticrossings. For the first time we were able to resolve anticrossings in a transport experiment and study the corresponding activation process. Finally, we compared these striking results with theoretical calculations. (orig.)

End-Member Formulation of Solid Solutions and Reactive Transport

Energy Technology Data Exchange (ETDEWEB)

Lichtner, Peter C. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

2015-09-01

A model for incorporating solid solutions into reactive transport equations is presented based on an end-member representation. Reactive transport equations are solved directly for the composition and bulk concentration of the solid solution. Reactions of a solid solution with an aqueous solution are formulated in terms of an overall stoichiometric reaction corresponding to a time-varying composition and exchange reactions, equivalent to reaction end-members. Reaction rates are treated kinetically using a transition state rate law for the overall reaction and a pseudo-kinetic rate law for exchange reactions. The composition of the solid solution at the onset of precipitation is assumed to correspond to the least soluble composition, equivalent to the composition at equilibrium. The stoichiometric saturation determines if the solid solution is super-saturated with respect to the aqueous solution. The method is implemented for a simple prototype batch reactor using Mathematica for a binary solid solution. Finally, the sensitivity of the results on the kinetic rate constant for a binary solid solution is investigated for reaction of an initially stoichiometric solid phase with an undersaturated aqueous solution.

A Dual Regime Reactive Transport Model for Simulation of High Level Waste Tank Closure Scenarios - 13375

International Nuclear Information System (INIS)

Sarkar, Sohini; Kosson, David S.; Brown, Kevin; Garrabrants, Andrew C.; Meeussen, Hans; Van der Sloot, Hans

2013-01-01

A numerical simulation framework is presented in this paper for estimating evolution of pH and release of major species from grout within high-level waste tanks after closure. This model was developed as part of the Cementitious Barriers Partnership. The reactive transport model consists of two parts - (1) transport of species, and (2) chemical reactions. The closure grout can be assumed to have varying extents of cracking and composition for performance assessment purposes. The partially or completely degraded grouted tank is idealized as a dual regime system comprising of a mobile region having solid materials with cracks and macro-pores, and an immobile/stagnant region having solid matrix with micropores. The transport profiles of the species are calculated by incorporating advection of species through the mobile region, diffusion of species through the immobile/stagnant region, and exchange of species between the mobile and immobile regions. A geochemical speciation code in conjunction with the pH dependent test data for a grout material is used to obtain a mineral set that best describes the trends in the test data of the major species. The dual regime reactive transport model predictions are compared with the release data from an up-flow column percolation test. The coupled model is then used to assess effects of crack state of the structure, rate and composition of the infiltrating water on the pH evolution at the grout-waste interface. The coupled reactive transport model developed in this work can be used as part of the performance assessment process for evaluating potential risks from leaching of a cracked tank containing elements of human health and environmental concern. (authors)

A Dual Regime Reactive Transport Model for Simulation of High Level Waste Tank Closure Scenarios - 13375

Energy Technology Data Exchange (ETDEWEB)

Sarkar, Sohini; Kosson, David S.; Brown, Kevin; Garrabrants, Andrew C. [Consortium for Risk Assessment with Stakeholder Participation - CRESP, Vanderbilt University, Nashville, TN (United States); Meeussen, Hans [Consortium for Risk Assessment with Stakeholder Participation - CRESP, Nuclear Research and Consultancy Group, Petten (Netherlands); Van der Sloot, Hans [Consortium for Risk Assessment with Stakeholder Participation - CRESP, Hans Van der Sloot Consultancy (Netherlands)

2013-07-01

A numerical simulation framework is presented in this paper for estimating evolution of pH and release of major species from grout within high-level waste tanks after closure. This model was developed as part of the Cementitious Barriers Partnership. The reactive transport model consists of two parts - (1) transport of species, and (2) chemical reactions. The closure grout can be assumed to have varying extents of cracking and composition for performance assessment purposes. The partially or completely degraded grouted tank is idealized as a dual regime system comprising of a mobile region having solid materials with cracks and macro-pores, and an immobile/stagnant region having solid matrix with micropores. The transport profiles of the species are calculated by incorporating advection of species through the mobile region, diffusion of species through the immobile/stagnant region, and exchange of species between the mobile and immobile regions. A geochemical speciation code in conjunction with the pH dependent test data for a grout material is used to obtain a mineral set that best describes the trends in the test data of the major species. The dual regime reactive transport model predictions are compared with the release data from an up-flow column percolation test. The coupled model is then used to assess effects of crack state of the structure, rate and composition of the infiltrating water on the pH evolution at the grout-waste interface. The coupled reactive transport model developed in this work can be used as part of the performance assessment process for evaluating potential risks from leaching of a cracked tank containing elements of human health and environmental concern. (authors)

An adaptive hybrid EnKF-OI scheme for efficient state-parameter estimation of reactive contaminant transport models

KAUST Repository

El Gharamti, Mohamad; Valstar, Johan R.; Hoteit, Ibrahim

2014-01-01

Reactive contaminant transport models are used by hydrologists to simulate and study the migration and fate of industrial waste in subsurface aquifers. Accurate transport modeling of such waste requires clear understanding of the system's parameters, such as sorption and biodegradation. In this study, we present an efficient sequential data assimilation scheme that computes accurate estimates of aquifer contamination and spatially variable sorption coefficients. This assimilation scheme is based on a hybrid formulation of the ensemble Kalman filter (EnKF) and optimal interpolation (OI) in which solute concentration measurements are assimilated via a recursive dual estimation of sorption coefficients and contaminant state variables. This hybrid EnKF-OI scheme is used to mitigate background covariance limitations due to ensemble under-sampling and neglected model errors. Numerical experiments are conducted with a two-dimensional synthetic aquifer in which cobalt-60, a radioactive contaminant, is leached in a saturated heterogeneous clayey sandstone zone. Assimilation experiments are investigated under different settings and sources of model and observational errors. Simulation results demonstrate that the proposed hybrid EnKF-OI scheme successfully recovers both the contaminant and the sorption rate and reduces their uncertainties. Sensitivity analyses also suggest that the adaptive hybrid scheme remains effective with small ensembles, allowing to reduce the ensemble size by up to 80% with respect to the standard EnKF scheme. © 2014 Elsevier Ltd.

An adaptive hybrid EnKF-OI scheme for efficient state-parameter estimation of reactive contaminant transport models

KAUST Repository

El Gharamti, Mohamad

2014-09-01

Reactive contaminant transport models are used by hydrologists to simulate and study the migration and fate of industrial waste in subsurface aquifers. Accurate transport modeling of such waste requires clear understanding of the system\\'s parameters, such as sorption and biodegradation. In this study, we present an efficient sequential data assimilation scheme that computes accurate estimates of aquifer contamination and spatially variable sorption coefficients. This assimilation scheme is based on a hybrid formulation of the ensemble Kalman filter (EnKF) and optimal interpolation (OI) in which solute concentration measurements are assimilated via a recursive dual estimation of sorption coefficients and contaminant state variables. This hybrid EnKF-OI scheme is used to mitigate background covariance limitations due to ensemble under-sampling and neglected model errors. Numerical experiments are conducted with a two-dimensional synthetic aquifer in which cobalt-60, a radioactive contaminant, is leached in a saturated heterogeneous clayey sandstone zone. Assimilation experiments are investigated under different settings and sources of model and observational errors. Simulation results demonstrate that the proposed hybrid EnKF-OI scheme successfully recovers both the contaminant and the sorption rate and reduces their uncertainties. Sensitivity analyses also suggest that the adaptive hybrid scheme remains effective with small ensembles, allowing to reduce the ensemble size by up to 80% with respect to the standard EnKF scheme. © 2014 Elsevier Ltd.

Influence of disorder and magnetic field on conductance of “sandwich” type two dimensional system

Directory of Open Access Journals (Sweden)

Long LIU

2017-04-01

Full Text Available In order to discuss the transport phenomena and the physical properties of the doping of the disorder system under magnetic field, the electron transport in a two-dimensional system is studied by using Green function and scattering matrix theory. Base on the two-dimensional lattice model, the phenomenon of quantized conductance of the "sandwich" type electronic system is analyzed. The contact between the lead and the scatterer reduce the system's conductance, and whittle down the quantum conductance stair-stepping phenomenon; when an external magnetic field acts on to the system, the conductance presents a periodicity oscillation with the magnetic field. The intensity of this oscillation is related to the energy of the electron;with the increase of the impurity concentration, the conductance decreases.In some special doping concentration, the conductance of the system can reach the ideal step value corresponding to some special electron energy. The result could provide reference for further study of the conductance of the "sandwich" type two dimensional system.

Numerical modeling of the groundwater contaminant transport for the Lake Karachai Area: The methodological approach and the basic two- dimensional regional model

International Nuclear Information System (INIS)

Petrov, A.V.; Samsonova, L.M.; Vasil'kova, N.A.; Zinin, A.I.; Zinina, G.A.

1994-06-01

Methodological aspects of the numerical modeling of the groundwater contaminant transport for the Lake Karachay area are discussed. Main features of conditions of the task are the high grade of non-uniformity of the aquifer in the fractured rock massif and the high density of the waste solutions, and also the high volume of the input data: both on the part of parameters of the aquifer (number of pump tests) and on the part of observations of functions of processes (long-time observations by the monitoring well grid). The modeling process for constructing the two dimensional regional model is described, and this model is presented as the basic model for subsequent full three-dimensional modeling in sub-areas of interest. Original powerful mathematical apparatus and computer codes for finite-difference numerical modeling are used

Confinement and dynamical regulation in two-dimensional convective turbulence

DEFF Research Database (Denmark)

Bian, N.H.; Garcia, O.E.

2003-01-01

In this work the nature of confinement improvement implied by the self-consistent generation of mean flows in two-dimensional convective turbulence is studied. The confinement variations are linked to two distinct regulation mechanisms which are also shown to be at the origin of low......-frequency bursting in the fluctuation level and the convective heat flux integral, both resulting in a state of large-scale intermittency. The first one involves the control of convective transport by sheared mean flows. This regulation relies on the conservative transfer of kinetic energy from tilted fluctuations...

Reactive transport modeling of processes controlling the distribution and natural attenuation of phenolic compounds in a deep sandstone aquifer

Science.gov (United States)

Mayer, K. U.; Benner, S. G.; Frind, E. O.; Thornton, S. F.; Lerner, D. N.

2001-12-01

Reactive solute transport modeling was utilized to evaluate the potential for natural attenuation of a contaminant plume containing phenolic compounds at a chemical producer in the West Midlands, UK. The reactive transport simulations consider microbially mediated biodegradation of the phenolic compounds (phenols, cresols, and xylenols) by multiple electron acceptors. Inorganic reactions including hydrolysis, aqueous complexation, dissolution of primary minerals, formation of secondary mineral phases, and ion exchange are considered. One-dimensional (1D) and three-dimensional (3D) simulations were conducted. Mass balance calculations indicate that biodegradation in the saturated zone has degraded approximately 1-5% of the organic contaminant plume over a time period of 47 years. Simulations indicate that denitrification is the most significant degradation process, accounting for approximately 50% of the organic contaminant removal, followed by sulfate reduction and fermentation reactions, each contributing 15-20%. Aerobic respiration accounts for less than 10% of the observed contaminant removal in the saturated zone. Although concentrations of Fe(III) and Mn(IV) mineral phases are high in the aquifer sediment, reductive dissolution is limited, producing only 5% of the observed mass loss. Mass balance calculations suggest that no more than 20-25% of the observed total inorganic carbon (TIC) was generated from biodegradation reactions in the saturated zone. Simulations indicate that aerobic biodegradation in the unsaturated zone, before the contaminant entered the aquifer, may have produced the majority of the TIC observed in the plume. Because long-term degradation is limited to processes within the saturated zone, use of observed TIC concentrations to predict the future natural attenuation may overestimate contaminant degradation by a factor of 4-5.

The CNCSN: one, two- and three-dimensional coupled neutral and charged particle discrete ordinates code package

International Nuclear Information System (INIS)

Voloschenko, A.M.; Gukov, S.V.; Kryuchkov, V.P.; Dubinin, A.A.; Sumaneev, O.V.

2005-01-01

The CNCSN package is composed of the following codes: -) KATRIN-2.0: a three-dimensional neutral and charged particle transport code; -) KASKAD-S-2.5: a two-dimensional neutral and charged particle transport code; -) ROZ-6.6: a one-dimensional neutral and charged particle transport code; -) ARVES-2.5: a preprocessor for the working macroscopic cross-section format FMAC-M for transport calculations; -) MIXERM: a utility code for preparing mixtures on the base of multigroup cross-section libraries in ANISN format; -) CEPXS-BFP: a version of the Sandia National Lab. multigroup coupled electron-photon cross-section generating code CEPXS, adapted for solving the charged particles transport in the Boltzmann-Fokker-Planck formulation with the use of discrete ordinate method; -) SADCO-2.4: Institute for High-Energy Physics modular system for generating coupled nuclear data libraries to provide high-energy particles transport calculations by multigroup method; -) KATRIF: the post-processor for the KATRIN code; -) KASF: the post-processor for the KASKAD-S code; and ROZ6F: the post-processor for the ROZ-6 code. The coding language is Fortran-90

Equivalence of two-dimensional gravities

International Nuclear Information System (INIS)

Mohammedi, N.

1990-01-01

The authors find the relationship between the Jackiw-Teitelboim model of two-dimensional gravity and the SL(2,R) induced gravity. These are shown to be related to a two-dimensional gauge theory obtained by dimensionally reducing the Chern-Simons action of the 2 + 1 dimensional gravity. The authors present an explicit solution to the equations of motion of the auxiliary field of the Jackiw-Teitelboim model in the light-cone gauge. A renormalization of the cosmological constant is also given

Two-dimensional Dirac fermions in thin films of C d3A s2

Science.gov (United States)

Galletti, Luca; Schumann, Timo; Shoron, Omor F.; Goyal, Manik; Kealhofer, David A.; Kim, Honggyu; Stemmer, Susanne

2018-03-01

Two-dimensional states in confined thin films of the three-dimensional Dirac semimetal C d3A s2 are probed by transport and capacitance measurements under applied magnetic and electric fields. The results establish the two-dimensional Dirac electronic spectrum of these states. We observe signatures of p -type conduction in the two-dimensional states as the Fermi level is tuned across their charge neutrality point and the presence of a zero-energy Landau level, all of which indicate topologically nontrivial states. The resistance at the charge neutrality point is approximately h /e2 and increases rapidly under the application of a magnetic field. The results open many possibilities for gate-tunable topological devices and for the exploration of novel physics in the zero-energy Landau level.

Elucidation of reactive wavepackets by two-dimensional resonance Raman spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Guo, Zhenkun; Molesky, Brian P.; Cheshire, Thomas P.; Moran, Andrew M., E-mail: ammoran@email.unc.edu [Department of Chemistry, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599 (United States)

2015-09-28

Traditional second-order kinetic theories fail to describe sub-picosecond photochemical reactions when solvation and vibrational dephasing undermine the assumption of equilibrium initial conditions. Four-wave mixing spectroscopies may reveal insights into such non-equilibrium processes but are limited by the single “population time” available in these types of experiments. Here, we use two-dimensional resonance Raman (2DRR) spectroscopy to expose correlations between coherent nuclear motions of the reactant and product in the photodissociation reaction of triiodide. It is shown that the transition of a nuclear wavepacket from the reactant (triiodide) to product (diiodide) states gives rise to a unique pattern of 2DRR resonances. Peaks associated with this coherent reaction mechanism are readily assigned, because they are isolated in particular quadrants of the 2DRR spectrum. A theoretical model in which the chemical reaction is treated as a vibronic coherence transfer transition from triiodide to diiodide reproduces the patterns of 2DRR resonances detected in experiments. These signal components reveal correlation between the nonequilibrium geometry of triiodide and the vibrational coherence frequency of diiodide. The 2DRR signatures of coherent reaction mechanisms established in this work may generalize to studies of ultrafast energy and charge transfer processes.

Accounting for the Decreasing Denitrification Potential of Aquifers in Travel-Time Based Reactive-Transport Models of Nitrate

Science.gov (United States)

Cirpka, O. A.; Loschko, M.; Wöhling, T.; Rudolph, D. L.

2017-12-01

Excess nitrate concentrations pose a threat to drinking-water production from groundwater in all regions of intensive agriculture worldwide. Natural organic matter, pyrite, and other reduced constituents of the aquifer matrix can be oxidized by aerobic and denitrifying bacteria, leading to self-cleaning of groundwater. Various studies have shown that the heterogeneity of both hydraulic and chemical aquifer properties influence the reactive behavior. Since the exact spatial distributions of these properties are not known, predictions on the temporal evolution of nitrate should be probabilistic. However, the computational effort of pde-based, spatially explicit multi-component reactive-transport simulations are so high that multiple model runs become impossible. Conversely, simplistic models that treat denitrification as first-order decay process miss important controls on denitrification. We have proposed a Lagrangian framework of nonlinear reactive transport, in which the electron-donor supply by the aquifer matrix is parameterized by a relative reactivity, that is the reaction rate relative to a standard reaction rate for identical solute concentrations (Loschko et al., 2016). We could show that reactive transport simplifies to solving a single ordinary dfferential equation in terms of the cumulative relative reactivity for a given combination of inflow concentrations. Simulating 3-D flow and reactive transport are computationally so inexpensive that Monte Carlo simulation become feasible. The original scheme did not consider a change of the relative reactivity over time, implying that the electron-donor pool in the matrix is infinite. We have modified the scheme to address the consumption of the reducing aquifer constituents upon the reactions. We also analyzed how a minimally complex model of aerobic respiration and denitrification could look like. With the revised scheme, we performed Monte Carlo simulations in 3-D domains, confirming that the uncertainty in

Two-dimensional metamaterial optics

International Nuclear Information System (INIS)

Smolyaninov, I I

2010-01-01

While three-dimensional photonic metamaterials are difficult to fabricate, many new concepts and ideas in the metamaterial optics can be realized in two spatial dimensions using planar optics of surface plasmon polaritons. In this paper we review recent progress in this direction. Two-dimensional photonic crystals, hyperbolic metamaterials, and plasmonic focusing devices are demonstrated and used in novel microscopy and waveguiding schemes

Model of two-dimensional electron gas formation at ferroelectric interfaces

Energy Technology Data Exchange (ETDEWEB)

Aguado-Puente, P.; Bristowe, N. C.; Yin, B.; Shirasawa, R.; Ghosez, Philippe; Littlewood, P. B.; Artacho, Emilio

2015-07-01

The formation of a two-dimensional electron gas at oxide interfaces as a consequence of polar discontinuities has generated an enormous amount of activity due to the variety of interesting effects it gives rise to. Here, we study under what circumstances similar processes can also take place underneath ferroelectric thin films. We use a simple Landau model to demonstrate that in the absence of extrinsic screening mechanisms, a monodomain phase can be stabilized in ferroelectric films by means of an electronic reconstruction. Unlike in the LaAlO3/SrTiO3 heterostructure, the emergence with thickness of the free charge at the interface is discontinuous. This prediction is confirmed by performing first-principles simulations of free-standing slabs of PbTiO3. The model is also used to predict the response of the system to an applied electric field, demonstrating that the two-dimensional electron gas can be switched on and off discontinuously and in a nonvolatile fashion. Furthermore, the reversal of the polarization can be used to switch between a two-dimensional electron gas and a two-dimensional hole gas, which should, in principle, have very different transport properties. We discuss the possible formation of polarization domains and how such configuration competes with the spontaneous accumulation of free charge at the interfaces.

Lattice Boltzmann based multicomponent reactive transport model coupled with geochemical solver for scale simulations

NARCIS (Netherlands)

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

A method to obtain new cross-sections transport equivalent

International Nuclear Information System (INIS)

Palmiotti, G.

1988-01-01

We present a method, that allows the calculation, by the mean of variational principle, of equivalent cross-sections in order to take into account the transport and mesh size effects on reactivity variation calculations. The method validation has been made in two and three dimensions geometries. The reactivity variations calculated in three dimensional hexagonal geometry with seven points by subassembly using two sets of equivalent cross-sections for control rods are in a very good agreement with the ones of a transport, extrapolated to zero mesh size, calculation. The difficulty encountered in obtaining a good flux distribution has lead to the utilisation of a single set of equivalent cross-sections calculated by starting from an appropriated R-Z model that allows to take into account also the axial transport effects for the control rod followers. The global results in reactivity variations are still satisfactory with a good performance for the flux distribution. The main interest of the proposed method is the possibility to simulate a full 3D transport calculation, with fine mesh size, using a 3D diffusion code, with a larger mesh size. The results obtained should be affected by uncertainties, which do not exceed ± 4% for a large LMFBR control rod worth and for very different rod configurations. This uncertainty is by far smaller than the experimental uncertainties. (author). 5 refs, 8 figs, 9 tabs

Two-dimensional cross-section sensitivity and uncertainty analysis of the LBM [Lithium Blanket Module] experiments at LOTUS

International Nuclear Information System (INIS)

Davidson, J.W.; Dudziak, D.J.; Pelloni, S.; Stepanek, J.

1988-01-01

In a recent common Los Alamos/PSI effort, a sensitivity and nuclear data uncertainty path for the modular code system AARE (Advanced Analysis for Reactor Engineering) was developed. This path includes the cross-section code TRAMIX, the one-dimensional finite difference S/sub N/-transport code ONEDANT, the two-dimensional finite element S/sub N/-transport code TRISM, and the one- and two-dimensional sensitivity and nuclear data uncertainty code SENSIBL. Within the framework of the present work a complete set of forward and adjoint two-dimensional TRISM calculations were performed both for the bare, as well as for the Pb- and Be-preceeded, LBM using MATXS8 libraries. Then a two-dimensional sensitivity and uncertainty analysis for all cases was performed. The goal of this analysis was the determination of the uncertainties of a calculated tritium production per source neutron from lithium along the central Li 2 O rod in the LBM. Considered were the contributions from 1 H, 6 Li, 7 Li, 9 Be, /sup nat/C, 14 N, 16 O, 23 Na, 27 Al, /sup nat/Si, /sup nat/Cr, /sup nat/Fe, /sup nat/Ni, and /sup nat/Pb. 22 refs., 1 fig., 3 tabs

Calculation of three-dimensional groundwater transport using second-order moments

International Nuclear Information System (INIS)

Pepper, D.W.; Stephenson, D.E.

1987-01-01

Groundwater transport of contaminants from the F-Area seepage basin at the Savannah River Plant (SRP) was calculated using a three-dimensional, second-order moment technique. The numerical method calculates the zero, first, and second moment distributions of concentration within a cell volume. By summing the moments over the entire solution domain, and using a Lagrangian advection scheme, concentrations are transported without numerical dispersion errors. Velocities obtained from field tests are extrapolated and interpolated to all nodal points; a variational analysis is performed over the three-dimensional velocity field to ensure mass consistency. Transport predictions are calculated out to 12,000 days. 28 refs., 9 figs

COMSOL-PHREEQC: a tool for high performance numerical simulation of reactive transport phenomena

International Nuclear Information System (INIS)

Nardi, Albert; Vries, Luis Manuel de; Trinchero, Paolo; Idiart, Andres; Molinero, Jorge

2012-01-01

Document available in extended abstract form only. Comsol Multiphysics (COMSOL, from now on) is a powerful Finite Element software environment for the modelling and simulation of a large number of physics-based systems. The user can apply variables, expressions or numbers directly to solid and fluid domains, boundaries, edges and points, independently of the computational mesh. COMSOL then internally compiles a set of equations representing the entire model. The availability of extremely powerful pre and post processors makes COMSOL a numerical platform well known and extensively used in many branches of sciences and engineering. On the other hand, PHREEQC is a freely available computer program for simulating chemical reactions and transport processes in aqueous systems. It is perhaps the most widely used geochemical code in the scientific community and is openly distributed. The program is based on equilibrium chemistry of aqueous solutions interacting with minerals, gases, solid solutions, exchangers, and sorption surfaces, but also includes the capability to model kinetic reactions with rate equations that are user-specified in a very flexible way by means of Basic statements directly written in the input file. Here we present COMSOL-PHREEQC, a software interface able to communicate and couple these two powerful simulators by means of a Java interface. The methodology is based on Sequential Non Iterative Approach (SNIA), where PHREEQC is compiled as a dynamic subroutine (iPhreeqc) that is called by the interface to solve the geochemical system at every element of the finite element mesh of COMSOL. The numerical tool has been extensively verified by comparison with computed results of 1D, 2D and 3D benchmark examples solved with other reactive transport simulators. COMSOL-PHREEQC is parallelized so that CPU time can be highly optimized in multi-core processors or clusters. Then, fully 3D detailed reactive transport problems can be readily simulated by means of

Two-dimensional topological photonic systems

Science.gov (United States)

Sun, Xiao-Chen; He, Cheng; Liu, Xiao-Ping; Lu, Ming-Hui; Zhu, Shi-Ning; Chen, Yan-Feng

2017-09-01

The topological phase of matter, originally proposed and first demonstrated in fermionic electronic systems, has drawn considerable research attention in the past decades due to its robust transport of edge states and its potential with respect to future quantum information, communication, and computation. Recently, searching for such a unique material phase in bosonic systems has become a hot research topic worldwide. So far, many bosonic topological models and methods for realizing them have been discovered in photonic systems, acoustic systems, mechanical systems, etc. These discoveries have certainly yielded vast opportunities in designing material phases and related properties in the topological domain. In this review, we first focus on some of the representative photonic topological models and employ the underlying Dirac model to analyze the edge states and geometric phase. On the basis of these models, three common types of two-dimensional topological photonic systems are discussed: 1) photonic quantum Hall effect with broken time-reversal symmetry; 2) photonic topological insulator and the associated pseudo-time-reversal symmetry-protected mechanism; 3) time/space periodically modulated photonic Floquet topological insulator. Finally, we provide a summary and extension of this emerging field, including a brief introduction to the Weyl point in three-dimensional systems.

Two-dimensional NMR studies of squash family inhibitors. Sequence-specific proton assignments and secondary structure of reactive-site hydrolyzed Cucurbita maxima trypsin inhibitor III.

Science.gov (United States)

Krishnamoorthi, R; Gong, Y X; Lin, C L; VanderVelde, D

1992-01-28

The solution structure of reactive-site hydrolyzed Cucurbita maxima trypsin inhibitor III (CMTI-III*) was investigated by two-dimensional proton nuclear magnetic resonance (2D NMR) spectroscopy. CMTI-III*, prepared by reacting CMTI-III with trypsin which cleaved the Arg5-Ile6 peptide bond, had the two fragments held together by a disulfide linkage. Sequence-specific 1H NMR resonance assignments were made for all the 29 amino acid residues of the protein. The secondary structure of CMTI-III*, as deduced from NOESY cross peaks and identification of slowly exchanging hydrogens, contains two turns (residues 8-12 and 24-27), a 3(10)-helix (residues 13-16), and a triple-stranded beta-sheet (residues 8-10, 29-27, and 21-25). This secondary structure is similar to that of CMTI-I [Holak, T. A., Gondol, D., Otlewski, J., & Wilusz, T. (1989) J. Mol. Biol. 210, 635-648], which has a Glu instead of a Lys at position 9. Sequential proton assignments were also made for the virgin inhibitor, CMTI-III, at pH 4.71, 30 degrees C. Comparison of backbone hydrogen chemical shifts of CMTI-III and CMTI-III* revealed significant changes for residues located far away from the reactive-site region as well as for those located near it, indicating tertiary structural changes that are transmitted through most of the 29 residues of the inhibitor protein. Many of these residues are functionally important in that they make contact with atoms of the enzyme in the trypsin-inhibitor complex, as revealed by X-ray crystallography [Bode, W., Greyling, H. J., Huber, R., Otlewski, J., & Wilusz, T. (1989) FEBS Lett. 242, 285-292].(ABSTRACT TRUNCATED AT 250 WORDS)

Modeling reactive geochemical transport of concentrated aqueous solutions in variably saturated media

Energy Technology Data Exchange (ETDEWEB)

Zhang, Guoxiang; Zheng, Zuoping; Wan, Jiamin

2004-01-28

Concentrated aqueous solutions (CAS) have unique thermodynamic and physical properties. Chemical components in CAS are incompletely dissociated, especially those containing divalent or polyvalent ions. The problem is further complicated by the interaction between CAS flow processes and the naturally heterogeneous sediments. As the CAS migrates through the porous media, the composition may be altered subject to fluid-rock interactions. To effectively model reactive transport of CAS, we must take into account ion-interaction. A combination of the Pitzer ion-interaction and the ion-association model would be an appropriate way to deal with multiple-component systems if the Pitzer' parameters and thermodynamic data of dissolved components and the related minerals are available. To quantify the complicated coupling of CAS flow and transport, as well as the involved chemical reactions in natural and engineered systems, we have substantially extended an existing reactive biogeochemical transport code, BIO-CORE{sup 2D}{copyright}, by incorporating a comprehensive Pitzer ion-interaction model. In the present paper, the model, and two test cases against measured data were briefly introduced. Finally we present an application to simulate a laboratory column experiment studying the leakage of the high alkaline waste fluid stored in Hanford (a site of the U.S. Department of Energy, located in Washington State, USA). With the Pitzer ion-interaction ionic activity model, our simulation captures measured pH evolution. The simulation indicates that all the reactions controlling the pH evolution, including cation exchanges, mineral precipitation and dissolution, are coupled.

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

International Nuclear Information System (INIS)

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

2004-01-01

Coupled modeling of subsurface multiphase fluid and heat flow, solute transport and chemical reactions can be used for the assessment of mineral alteration in hydrothermal systems, waste disposal sites, acid mine drainage remediation, contaminant transport, and groundwater quality. A comprehensive non-isothermal multi-component reactive fluid flow and geochemical transport simulator, TOUGHREACT, has been developed. A wide range of subsurface thermo-physical-chemical processes is considered under various thermohydrological and geochemical conditions of pressure, temperature, water saturation, and ionic strength. The program can be applied to one-, two- or three-dimensional porous and fractured media with physical and chemical heterogeneity. The model can accommodate any number of chemical species present in liquid, gas and solid phases. A variety of equilibrium chemical reactions are considered, such as aqueous complexation, gas dissolution/exsolution, and cation exchange. Mineral dissolution/precipitation can proceed either subject to local equilibrium or kinetic conditions. Changes in porosity and permeability due to mineral dissolution and precipitation can be considered. Linear adsorption and decay can be included. For the purpose of future extensions, surface complexation by double layer model is coded in the program. Xu and Pruess (1998) developed a first version of a non-isothermal reactive geochemical transport model, TOUGHREACT, by introducing reactive geochemistry into the framework of the existing multi-phase fluid and heat flow code TOUGH2 (Pruess, 1991). Xu, Pruess, and their colleagues have applied the program to a variety of problems such as: (1) supergene copper enrichment (Xu et al, 2001), (2) caprock mineral alteration in a hydrothermal system (Xu and Pruess, 2001a), and (3) mineral trapping for CO 2 disposal in deep saline aquifers (Xu et al, 2003b and 2004a). For modeling the coupled thermal, hydrological, and chemical processes during heater

Representative measurement of two-dimensional reactive phosphate distributions and co-distributed iron(II) and sulfide in seagrass sediment porewaters

DEFF Research Database (Denmark)

Pagès, Anaïs; Teasdale, Peter R.; Robertson, David

2011-01-01

The high degree of heterogeneity within sediments can make interpreting one-dimensional measurements difficult. The recent development and use of in situ techniques that measure two-dimensional distributions of porewater solutes have facilitated investigation of the role of spatial heterogeneity ...

Subsurface Transport Over Reactive Multiphases (STORM): A Parallel, Coupled, Nonisothermal Multiphase Flow, Reactive Transport, and Porous Medium Alteration Simulator, Version 3.0

International Nuclear Information System (INIS)

Bacon, Diana H.; White, Mark D.; McGrail, B PETER

2004-01-01

The U.S. Department of Energy must approve a performance assessment (PA) to support the design, construction, approval, and closure of disposal facilities for immobilized low-activity waste (ILAW) currently stored in underground tanks at Hanford, Washington. A critical component of the PA is to provide quantitative estimates of radionuclide release rates from the engineered portion of the disposal facilities. Computer simulations are essential for this purpose because impacts on groundwater resources must be projected to periods of 10,000 years and longer. The computer code selected for simulating the radionuclide release rates is the Subsurface Transport Over Reactive Multiphases (STORM) simulator. The STORM simulator solves coupled conservation equations for component mass and energy that describe subsurface flow over aqueous and gas phases through variably saturated geologic media. The resulting flow fields are used to sequentially solve conservation equations for reactive aqueous phase transport through variably saturated geologic media. These conservation equations for component mass, energy, and solute mass are partial differential equations that mathematically describe flow and transport through porous media. The STORM simulator solves the governing-conservation equations and constitutive functions using numerical techniques for nonlinear systems. The partial differential equations governing thermal and fluid flow processes are solved by the integral volume finite difference method. These governing equations are solved simultaneously using Newton-Raphson iteration. The partial differential equations governing reactive solute transport are solved using either an operator split technique where geochemical reactions and solute transport are solved separately, or a fully coupled technique where these equations are solved simultaneously. The STORM simulator is written in the FORTRAN 77 language, following American National Standards Institute (ANSI) standards

Two dimensional layered materials: First-principle investigation

Science.gov (United States)

Tang, Youjian

Two-dimensional layered materials have emerged as a fascinating research area due to their unique physical and chemical properties, which differ from those of their bulk counterparts. Some of these unique properties are due to carriers and transport being confined to 2 dimensions, some are due to lattice symmetry, and some arise from their large surface area, gateability, stackability, high mobility, spin transport, or optical accessibility. How to modify the electronic and magnetic properties of two-dimensional layered materials for desirable long-term applications or fundamental physics is the main focus of this thesis. We explored the methods of adsorption, intercalation, and doping as ways to modify two-dimensional layered materials, using density functional theory as the main computational methodology. Chapter 1 gives a brief review of density functional theory. Due to the difficulty of solving the many-particle Schrodinger equation, density functional theory was developed to find the ground-state properties of many-electron systems through an examination of their charge density, rather than their wavefunction. This method has great application throughout the chemical and material sciences, such as modeling nano-scale systems, analyzing electronic, mechanical, thermal, optical and magnetic properties, and predicting reaction mechanisms. Graphene and transition metal dichalcogenides are arguably the two most important two-dimensional layered materials in terms of the scope and interest of their physical properties. Thus they are the main focus of this thesis. In chapter 2, the structure and electronic properties of graphene and transition metal dichalcogenides are described. Alkali adsorption onto the surface of bulk graphite and metal intecalation into transition metal dichalcogenides -- two methods of modifying properties through the introduction of metallic atoms into layered systems -- are described in chapter 2. Chapter 3 presents a new method of tuning

Quantum transport in d -dimensional lattices

International Nuclear Information System (INIS)

Manzano, Daniel; Chuang, Chern; Cao, Jianshu

2016-01-01

We show that both fermionic and bosonic uniform d -dimensional lattices can be reduced to a set of independent one-dimensional chains. This reduction leads to the expression for ballistic energy fluxes in uniform fermionic and bosonic lattices. By the use of the Jordan–Wigner transformation we can extend our analysis to spin lattices, proving the coexistence of both ballistic and non-ballistic subspaces in any dimension and for any system size. We then relate the nature of transport to the number of excitations in the homogeneous spin lattice, indicating that a single excitation always propagates ballistically and that the non-ballistic behaviour of uniform spin lattices is a consequence of the interaction between different excitations. (paper)

Enhancing the design of in situ chemical barriers with multicomponent reactive transport modeling

International Nuclear Information System (INIS)

Sevougian, S.D.; Steefel, C.I.; Yabusaki, S.B.

1994-11-01

This paper addresses the need for systematic control of field-scale performance in the emplacement and operation of in situ chemical treatment barriers; in particular, it addresses the issue of how the local coupling of reaction kinetics and material heterogeneities at the laboratory or bench scale can be accurately upscaled to the field. The authors have recently developed modeling analysis tools that can explicitly account for all relevant chemical reactions that accompany the transport of reagents and contaminants through a chemically and physically heterogeneous subsurface rock or soil matrix. These tools are incorporated into an enhanced design methodology for in situ chemical treatment technologies, and the new methodology is demonstrated in the ongoing design of a field experiment for the In Situ Redox Manipulation (ISRM) project at the U.S. Department of Energy (DOE) Hanford Site. The ISRM design approach, which systematically integrates bench-scale and site characterization information, provides an ideal test for the new reactive transport techniques. The need for the enhanced chemistry capability is demonstrated by an example that shows how intra-aqueous redox kinetics can affect the transport of reactive solutes. Simulations are carried out on massively parallel computer architectures to resolve the influence of multiscale heterogeneities on multicomponent, multidimensional reactive transport. The technology will soon be available to design larger-scale remediation schemes

Mathematical description of adsorption and transport of reactive solutes in soil: a review of selected literature

International Nuclear Information System (INIS)

Travis, C.C.

1978-10-01

This report reviews selected literature related to the mathematical description of the transport of reactive solutes through soil. The primary areas of the literature reviewed are (1) mathematical models in current use for description of the adsorption-desorption interaction between the soil solution and the soil matrix and (2) analytic solutions of the differential equations describing the convective-dispersive transport of reactive solutes through soil

Monte Carlo simulation of nonlinear reactive contaminant transport in unsaturated porous media

International Nuclear Information System (INIS)

Giacobbo, F.; Patelli, E.

2007-01-01

In the current proposed solutions of radioactive waste repositories, the protective function against the radionuclide water-driven transport back to the biosphere is to be provided by an integrated system of engineered and natural geologic barriers. The occurrence of several nonlinear interactions during the radionuclide migration process may render burdensome the classical analytical-numerical approaches. Moreover, the heterogeneity of the barriers' media forces approximations to the classical analytical-numerical models, thus reducing their fidelity to reality. In an attempt to overcome these difficulties, in the present paper we adopt a Monte Carlo simulation approach, previously developed on the basis of the Kolmogorov-Dmitriev theory of branching stochastic processes. The approach is here extended for describing transport through unsaturated porous media under transient flow conditions and in presence of nonlinear interchange phenomena between the liquid and solid phases. This generalization entails the determination of the functional dependence of the parameters of the proposed transport model from the water content and from the contaminant concentration, which change in space and time during the water infiltration process. The corresponding Monte Carlo simulation approach is verified with respect to a case of nonreactive transport under transient unsaturated flow and to a case of nonlinear reactive transport under stationary saturated flow. Numerical applications regarding linear and nonlinear reactive transport under transient unsaturated flow are reported

Two dimensional modelling of flood flows and suspended sediment transport: the case of Brenta River

Science.gov (United States)

D'Alpaos, L.; Martini, P.; Carniello, L.

2003-04-01

The paper deals with numerical modelling of flood waves and suspended sediment in plain river basins. The two dimensional depth integrated momentum and continuity equations, modified to take into account of the bottom irregularities that strongly affect the hydrodynamic and the continuity in partially dry areas (for example, during the first stages of a plain flooding and in tidal flows), are solved with a standard Galerkin finite element method using a semi-implicit numerical scheme and considering the role both of the small channel network and the regulation dispositive on the flooding wave propagation. Transport of suspended sediment and bed evolution are coupled with the flood propagation through the convection-dispersion equation and the Exner's equation. Results of a real case study are presented in which the effects of extreme flood of Brenta River (Italy) are examinated. The flooded areas (urban and rural areas) are identified and a mitigation solution based on a diversion channel flowing into Venice Lagoon is proposed. We show that this solution strongly reduces the flood risk in the downstream areas and can provide an important sediment source to the Venice Lagoon. Finally, preliminary results of the sediment dispersion in the Venice Lagoon are presented.

Three-Dimensional Neutral Transport Simulations of Gas Puff Imaging Experiments

International Nuclear Information System (INIS)

Stotler, D.P.; DIppolito, D.A.; LeBlanc, B.; Maqueda, R.J.; Myra, J.R.; Sabbagh, S.A.; Zweben, S.J.

2003-01-01

Gas Puff Imaging (GPI) experiments are designed to isolate the structure of plasma turbulence in the plane perpendicular to the magnetic field. Three-dimensional aspects of this diagnostic technique as used on the National Spherical Torus eXperiment (NSTX) are examined via Monte Carlo neutral transport simulations. The radial width of the simulated GPI images are in rough agreement with observations. However, the simulated emission clouds are angled approximately 15 degrees with respect to the experimental images. The simulations indicate that the finite extent of the gas puff along the viewing direction does not significantly degrade the radial resolution of the diagnostic. These simulations also yield effective neutral density data that can be used in an approximate attempt to infer two-dimensional electron density and temperature profiles from the experimental images

Development of a neutron transport code many-group two-dimensional heterogeneous calculations by the method of characteristics

International Nuclear Information System (INIS)

Petkov, P.T.

2000-01-01

The method of characteristics (MOC) is gaining increased popularity in the reactor physics community all over the world because it gives a new degree of freedom in nuclear reactor analysis. The MARIKO code solves the neutron transport equation by the MOC in two-dimensional real geometry. The domain of solution can be a rectangle or right hexagon with periodic boundary conditions on the outer boundary. Any reasonable symmetry inside the domain can be fully accounted for. The geometry is described in three levels-macro-cells, cells, and regions. The macro-cells and cells can be any polygon. The outer boundary of a region can be any combination of straight line and circular arc segments. Any level of embedded regions is allowed. Procedures for automatic geometry description of hexagonal fuel assemblies and reflector macro-cells have been developed. The initial ray tracing procedure is performed for the full rectangular or hexagonal domain, but only azimuthal angles in the smallest symmetry interval are tracked. (Authors)

Sensitivity analysis using two-dimensional models of the Whiteshell geosphere

Energy Technology Data Exchange (ETDEWEB)

Scheier, N. W.; Chan, T.; Stanchell, F. W.

1992-12-01

As part of the assessment of the environmental impact of disposing of immobilized nuclear fuel waste in a vault deep within plutonic rock, detailed modelling of groundwater flow, heat transport and containment transport through the geosphere is being performed using the MOTIF finite-element computer code. The first geosphere model is being developed using data from the Whiteshell Research Area, with a hypothetical disposal vault at a depth of 500 m. This report briefly describes the conceptual model and then describes in detail the two-dimensional simulations used to help initially define an adequate three-dimensional representation, select a suitable form for the simplified model to be used in the overall systems assessment with the SYVAC computer code, and perform some sensitivity analysis. The sensitivity analysis considers variations in the rock layer properties, variations in fracture zone configurations, the impact of grouting a vault/fracture zone intersection, and variations in boundary conditions. This study shows that the configuration of major fracture zones can have a major influence on groundwater flow patterns. The flows in the major fracture zones can have high velocities and large volumes. The proximity of the radionuclide source to a major fracture zone may strongly influence the time it takes for a radionuclide to be transported to the surface. (auth)

Spherical harmonics solutions of multi-dimensional neutron transport equation by finite Fourier transformation

International Nuclear Information System (INIS)

Kobayashi, Keisuke

1977-01-01

A method of solution of a monoenergetic neutron transport equation in P sub(L) approximation is presented for x-y and x-y-z geometries using the finite Fourier transformation. A reactor system is assumed to consist of multiregions in each of which the nuclear cross sections are spatially constant. Since the unknown functions of this method are the spherical harmonics components of the neutron angular flux at the material boundaries alone, the three- and two-dimensional equations are reduced to two- and one-dimensional equations, respectively. The present approach therefore gives fewer unknowns than in the usual series expansion method or in the finite difference method. Some numerical examples are shown for the criticality problem. (auth.)

ALGE3D: A Three-Dimensional Transport Model

Science.gov (United States)

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.

Two-frequency, one-detector reactivity system (TFODRS)

International Nuclear Information System (INIS)

Sachs, R.D.; Woodall, D.M.

1985-01-01

A two-frequency, one-detector reactivity system (TFODRS) was experimentally verified on the University of New Mexico (UNM) AGN-201M thermal reactor. That system was used to obtain the absolute steady-state reactivity and to demonstrate the feasibility of acquiring the transient reactivity. A detailed description of TFODRS hardware and software is given in this paper. The TFODRS obtains the absolute and net reactivity by computing the frequency spectrum of the reactor neutron-detector signal. The ratio of the high-frequency to the low-frequency components about an empirical break point is used to determine the reactivity. The TFODRS was successfully used to measure a known AGN-201M steady-state reactivity, with a relative error of 18%. TFODRS transient curves as a function of reactivity were shown to be different from the steady-state curves. The transient curves appear to be a function of the rate of reactivity insertion. The authors speculate that a modified TFODRS, using state-of-the-art microprocessors, could be used for fast reactors. The TFODRS is not presently a practicable reactimeter. However, with more research and development, it is felt it could be used in near-term nuclear industry applications, such as monitoring fuel storage pools

Building Conceptual Models of Field-Scale Uranium Reactive Transport in a Dynamic Vadose Zone-Aquifer-River System

International Nuclear Information System (INIS)

Yabusaki, Steven B.; Fang, Yilin; Waichler, Scott R.

2008-01-01

Subsurface simulation is being used to build, test, and couple conceptual process models to better understand controls on a 0.4 km by 1.0 km uranium plume that has persisted above the drinking water standard in the groundwater of the Hanford 300 Area over the last 15 years. At this site, uranium-contaminated sediments in the vadose zone and aquifer are subject to significant variations in water levels and velocities driven by the diurnal, weekly, seasonal, and episodic Columbia River stage dynamics. Groundwater flow reversals typically occur twice a day with significant exchange of river water and groundwater in the near-river aquifer. Mixing of the dilute solution chemistry of the river with the groundwater complicates the uranium sorption behavior as the mobility of U(VI) has been shown experimentally to be a function of pH, carbonate, calcium, and uranium. Furthermore, uranium mass transfer between solid and aqueous phases has been observed to be rate-limited in the context of the high groundwater velocities resulting from the river stage fluctuations and the highly transmissive sediments (hydraulic conductivities ∼1500 m/d). One- and two-dimensional vertical cross-sectional simulations of variably-saturated flow and reactive transport, based on laboratory-derived models of distributed rate mass transfer and equilibrium multicomponent surface complexation, are used to assess uranium transport at the dynamic vadose zone aquifer interface as well as changes to uranium mobility due to incursions of river water into the aquifer

''Use of perturbative methods to break down the variation of reactivity between two systems''

International Nuclear Information System (INIS)

Perruchot-Triboulet, S.; Sanchez, R.

1997-01-01

The modification of the isotopic composition, the temperature or even accounting for across section uncertainties in one part of a nuclear reactor core, affects the value of the effective multiplication factor. A new tool allows the analysis of the reactivity effect generated by the modification of the system. With the help of the direct and adjoint fluxes, a detailed balance of reactivity, between the compared systems, is done for each isotopic cross section. After the presentation of the direct and adjoint transport equations in the context of the multigroup code transport APOLLO2, this note describes the method, based on perturbation theory, for the analysis of the reactivity variation. An example application is also given. (author)

Plasma kinetics of Ar/O2 magnetron discharge by two-dimensional multifluid modeling

International Nuclear Information System (INIS)

Costin, C.; Minea, T. M.; Popa, G.; Gousset, G.

2010-01-01

Multifluid two-dimensional model was developed to describe the plasma kinetics of the direct current Ar/O 2 magnetron, coupling two modules: charged particles and neutrals. The first module deals with three positive ions - Ar + , O 2 + , and O + - and two negative species - e - and O - - treated by the moments of Boltzmann's equation. The second one follows seven neutral species (Ar, O 2 , O, O 3 , and related metastables) by the multicomponent diffusion technique. The two modules are self-consistently coupled by the mass conservation and kinetic coefficients taking into account more than 100 volume reactions. The steady state is obtained when the overall convergence is achieved. Calculations for 10%O 2 in Ar/O 2 mixture at 2.67 and 4 Pa show that the oxygen excited species are mainly created by electron collisions in the negative glow of the discharge. Decreasing the pressure down to 0.67 Pa, the model reveals the nonlocal behavior of the reactive species. The density gradient of O 2 ground state is reversed with respect to all gradients of the other reactive species, since the latter ones originate from the molecular ground state of oxygen. It is also found that the wall reactions drastically modify the space gradient of neutral reactive species, at least as much as the pressure, even if the discharge operates in compound mode.

An analytical discrete-ordinates solution for an improved one-dimensional model of three-dimensional transport in ducts

International Nuclear Information System (INIS)

Garcia, R.D.M.

2015-01-01

Highlights: • An improved 1-D model of 3-D particle transport in ducts is studied. • The cases of isotropic and directional incidence are treated with the ADO method. • Accurate numerical results are reported for ducts of circular cross section. • A comparison with results of other authors is included. • The ADO method is found to be very efficient. - Abstract: An analytical discrete-ordinates solution is developed for the problem of particle transport in ducts, as described by a one-dimensional model constructed with two basis functions. Two types of particle incidence are considered: isotropic incidence and incidence described by the Dirac delta distribution. Accurate numerical results are tabulated for the reflection probabilities of semi-infinite ducts and the reflection and transmission probabilities of finite ducts. It is concluded that the developed solution is more efficient than commonly used numerical implementations of the discrete-ordinates method.

Supercurrent and quasi-particle transport in a two-dimensional electron gas with superconducting electrodes

NARCIS (Netherlands)

vanWees, BJ

1996-01-01

We have investigated supercurrent and quasi-particle transport in the 2DEG present in InAs/Al(Ga)Sb quantum wells. The physics of these systems will be discussed with two examples: (i) supercurrent transport in Nb/InAs/Nb junctions, and (ii) phase-dependent resistance in a superconductor-2DEG

On the two-dimensional Saigo-Maeda fractional calculus asociated with two-dimensional Aleph TRANSFORM

Directory of Open Access Journals (Sweden)

Dinesh Kumar

2013-11-01

Full Text Available This paper deals with the study of two-dimensional Saigo-Maeda operators of Weyl type associated with Aleph function defined in this paper. Two theorems on these defined operators are established. Some interesting results associated with the H-functions and generalized Mittag-Leffler functions are deduced from the derived results. One dimensional analog of the derived results is also obtained.

The coupled three-dimensional wave packet approach to reactive scattering

Science.gov (United States)

Marković, Nikola; Billing, Gert D.

1994-01-01

A recently developed scheme for time-dependent reactive scattering calculations using three-dimensional wave packets is applied to the D+H2 system. The present method is an extension of a previously published semiclassical formulation of the scattering problem and is based on the use of hyperspherical coordinates. The convergence requirements are investigated by detailed calculations for total angular momentum J equal to zero and the general applicability of the method is demonstrated by solving the J=1 problem. The inclusion of the geometric phase is also discussed and its effect on the reaction probability is demonstrated.

Thermal transport in a two-dimensional Z2 spin liquid

Science.gov (United States)

Metavitsiadis, Alexandros; Pidatella, Angelo; Brenig, Wolfram

2017-11-01

We study the dynamical thermal conductivity of the two-dimensional Kitaev spin model on the honeycomb lattice. We find a strongly temperature dependent low-frequency spectral intensity as a direct consequence of fractionalization of spins into mobile Majorana matter and a static Z2 gauge field. The latter acts as an emergent thermally activated disorder, leading to the appearance of a pseudogap which closes in the thermodynamic limit, indicating a dissipative heat conductor. Our analysis is based on complementary calculations of the current correlation function, comprising exact diagonalization by means of a complete summation over all gauge sectors, as well as a phenomenological mean-field treatment of thermal gauge fluctuations, valid at intermediate and high temperatures. The results will also be contrasted against the conductivity discarding gauge fluctuations.

Reactive Transport Modeling of Microbe-mediated Fe (II) Oxidation for Enhanced Oil Recovery

Science.gov (United States)

Surasani, V.; Li, L.

2011-12-01

Microbially Enhanced Oil Recovery (MEOR) aims to improve the recovery of entrapped heavy oil in depleted reservoirs using microbe-based technology. Reservoir ecosystems often contain diverse microbial communities those can interact with subsurface fluids and minerals through a network of nutrients and energy fluxes. Microbe-mediated reactions products include gases, biosurfactants, biopolymers those can alter the properties of oil and interfacial interactions between oil, brine, and rocks. In addition, the produced biomass and mineral precipitates can change the reservoir permeability profile and increase sweeping efficiency. Under subsurface conditions, the injection of nitrate and Fe (II) as the electron acceptor and donor allows bacteria to grow. The reaction products include minerals such as Fe(OH)3 and nitrogen containing gases. These reaction products can have large impact on oil and reservoir properties and can enhance the recovery of trapped oil. This work aims to understand the Fe(II) oxidation by nitrate under conditions relevant to MEOR. Reactive transport modeling is used to simulate the fluid flow, transport, and reactions involved in this process. Here we developed a complex reactive network for microbial mediated nitrate-dependent Fe (II) oxidation that involves both thermodynamic controlled aqueous reactions and kinetic controlled Fe (II) mineral reaction. Reactive transport modeling is used to understand and quantify the coupling between flow, transport, and reaction processes. Our results identify key parameter controls those are important for the alteration of permeability profile under field conditions.

Two-dimensional threshold voltage analytical model of DMG strained-silicon-on-insulator MOSFETs

International Nuclear Information System (INIS)

Li Jin; Liu Hongxia; Li Bin; Cao Lei; Yuan Bo

2010-01-01

For the first time, a simple and accurate two-dimensional analytical model for the surface potential variation along the channel in fully depleted dual-material gate strained-Si-on-insulator (DMG SSOI) MOSFETs is developed. We investigate the improved short channel effect (SCE), hot carrier effect (HCE), drain-induced barrier-lowering (DIBL) and carrier transport efficiency for the novel structure MOSFET. The analytical model takes into account the effects of different metal gate lengths, work functions, the drain bias and Ge mole fraction in the relaxed SiGe buffer. The surface potential in the channel region exhibits a step potential, which can suppress SCE, HCE and DIBL. Also, strained-Si and SOI structure can improve the carrier transport efficiency, with strained-Si being particularly effective. Further, the threshold voltage model correctly predicts a 'rollup' in threshold voltage with decreasing channel length ratios or Ge mole fraction in the relaxed SiGe buffer. The validity of the two-dimensional analytical model is verified using numerical simulations. (semiconductor devices)

Two-Dimensional Depth-Averaged Beach Evolution Modeling: Case Study of the Kizilirmak River Mouth, Turkey

DEFF Research Database (Denmark)

Baykal, Cüneyt; Ergin, Ayşen; Güler, Işikhan

2014-01-01

investigated by satellite images, physical model tests, and one-dimensional numerical models. The current study uses a two-dimensional depth-averaged numerical beach evolution model, developed based on existing methodologies. This model is mainly composed of four main submodels: a phase-averaged spectral wave......This study presents an application of a two-dimensional beach evolution model to a shoreline change problem at the Kizilirmak River mouth, which has been facing severe coastal erosion problems for more than 20 years. The shoreline changes at the Kizilirmak River mouth have been thus far...... transformation model, a two-dimensional depth-averaged numerical waveinduced circulation model, a sediment transport model, and a bottom evolution model. To validate and verify the numerical model, it is applied to several cases of laboratory experiments. Later, the model is applied to a shoreline change problem...

Angular interpolations and splice options for three-dimensional transport computations

International Nuclear Information System (INIS)

Abu-Shumays, I.K.; Yehnert, C.E.

1996-01-01

New, accurate and mathematically rigorous angular Interpolation strategies are presented. These strategies preserve flow and directionality separately over each octant of the unit sphere, and are based on a combination of spherical harmonics expansions and least squares algorithms. Details of a three-dimensional to three-dimensional (3-D to 3-D) splice method which utilizes the new angular interpolations are summarized. The method has been implemented in a multidimensional discrete ordinates transport computer program. Various features of the splice option are illustrated by several applications to a benchmark Dog-Legged Void Neutron (DLVN) streaming and transport experimental assembly

Two-dimensional divertor modeling and scaling laws

International Nuclear Information System (INIS)

Catto, P.J.; Connor, J.W.; Knoll, D.A.

1996-01-01

Two-dimensional numerical models of divertors contain large numbers of dimensionless parameters that must be varied to investigate all operating regimes of interest. To simplify the task and gain insight into divertor operation, we employ similarity techniques to investigate whether model systems of equations plus boundary conditions in the steady state admit scaling transformations that lead to useful divertor similarity scaling laws. A short mean free path neutral-plasma model of the divertor region below the x-point is adopted in which all perpendicular transport is due to the neutrals. We illustrate how the results can be used to benchmark large computer simulations by employing a modified version of UEDGE which contains a neutral fluid model. (orig.)

Novel effects of strains in graphene and other two dimensional materials

Energy Technology Data Exchange (ETDEWEB)

Amorim, B., E-mail: amorim.bac@icmm.csic.es [Instituto de Ciencia de Materiales de Madrid, CSIC, Cantoblanco, E-28049 Madrid (Spain); Department of Physics and Center of Physics, University of Minho, P-4710-057, Braga (Portugal); Cortijo, A. [Instituto de Ciencia de Materiales de Madrid, CSIC, Cantoblanco, E-28049 Madrid (Spain); Juan, F. de [Materials Science Division, Lawrence Berkeley National Laboratories, Berkeley, CA 94720 (United States); Department of Physics, University of California, Berkeley, CA 94720 (United States); Grushin, A.G. [Max-Planck-Institut fur Physik komplexer Systeme, 01187 Dresden (Germany); Guinea, F. [School of Physics and Astronomy, University of Manchester, Oxford Road, Manchester M13 9PL (United Kingdom); IMDEA Nanociencia Calle de Faraday, 9, Cantoblanco, 28049, Madrid (Spain); Donostia International Physics Center (DIPC), 20018 San Sebastián (Spain); Gutiérrez-Rubio, A. [Instituto de Ciencia de Materiales de Madrid, CSIC, Cantoblanco, E-28049 Madrid (Spain); Ochoa, H. [Instituto de Ciencia de Materiales de Madrid, CSIC, Cantoblanco, E-28049 Madrid (Spain); Donostia International Physics Center (DIPC), 20018 San Sebastián (Spain); Parente, V. [Instituto de Ciencia de Materiales de Madrid, CSIC, Cantoblanco, E-28049 Madrid (Spain); IMDEA Nanociencia Calle de Faraday, 9, Cantoblanco, 28049, Madrid (Spain); Roldán, R.; San-Jose, P.; Schiefele, J. [Instituto de Ciencia de Materiales de Madrid, CSIC, Cantoblanco, E-28049 Madrid (Spain); Sturla, M. [IFLP-CONICET. Departamento de Física, Universidad Nacional de La Plata, (1900) La Plata (Argentina); Vozmediano, M.A.H. [Instituto de Ciencia de Materiales de Madrid, CSIC, Cantoblanco, E-28049 Madrid (Spain)

2016-03-03

The analysis of the electronic properties of strained or lattice deformed graphene combines ideas from classical condensed matter physics, soft matter, and geometrical aspects of quantum field theory (QFT) in curved spaces. Recent theoretical and experimental work shows the influence of strains in many properties of graphene not considered before, such as electronic transport, spin–orbit coupling, the formation of Moiré patterns and optics. There is also significant evidence of anharmonic effects, which can modify the structural properties of graphene. These phenomena are not restricted to graphene, and they are being intensively studied in other two dimensional materials, such as the transition metal dichalcogenides. We review here recent developments related to the role of strains in the structural and electronic properties of graphene and other two dimensional compounds.

A new spherical harmonics scheme for multi-dimensional radiation transport I. Static matter configurations

Energy Technology Data Exchange (ETDEWEB)

Radice, David, E-mail: david.radice@aei.mpg.de [Max Planck Institute für Gravitationsphysik, Albert Einstein Institute, Potsdam (Germany); Abdikamalov, Ernazar [TAPIR, California Institute of Technology, Pasadena, CA (United States); Rezzolla, Luciano [Max Planck Institute für Gravitationsphysik, Albert Einstein Institute, Potsdam (Germany); Department of Physics and Astronomy, Louisiana State University, Baton Rouge, LA (United States); Ott, Christian D. [TAPIR, California Institute of Technology, Pasadena, CA (United States)

2013-06-01

Recent work by McClarren and Hauck (2010) [31] suggests that the filtered spherical harmonics method represents an efficient, robust, and accurate method for radiation transport, at least in the two-dimensional (2D) case. We extend their work to the three-dimensional (3D) case and find that all of the advantages of the filtering approach identified in 2D are present also in the 3D case. We reformulate the filter operation in a way that is independent of the timestep and of the spatial discretization. We also explore different second- and fourth-order filters and find that the second-order ones yield significantly better results. Overall, our findings suggest that the filtered spherical harmonics approach represents a very promising method for 3D radiation transport calculations.

A new spherical harmonics scheme for multi-dimensional radiation transport I. Static matter configurations

International Nuclear Information System (INIS)

Radice, David; Abdikamalov, Ernazar; Rezzolla, Luciano; Ott, Christian D.

2013-01-01

Recent work by McClarren and Hauck (2010) [31] suggests that the filtered spherical harmonics method represents an efficient, robust, and accurate method for radiation transport, at least in the two-dimensional (2D) case. We extend their work to the three-dimensional (3D) case and find that all of the advantages of the filtering approach identified in 2D are present also in the 3D case. We reformulate the filter operation in a way that is independent of the timestep and of the spatial discretization. We also explore different second- and fourth-order filters and find that the second-order ones yield significantly better results. Overall, our findings suggest that the filtered spherical harmonics approach represents a very promising method for 3D radiation transport calculations

Two-dimensional nuclear magnetic resonance spectroscopy

International Nuclear Information System (INIS)

Bax, A.; Lerner, L.

1986-01-01

Great spectral simplification can be obtained by spreading the conventional one-dimensional nuclear magnetic resonance (NMR) spectrum in two independent frequency dimensions. This so-called two-dimensional NMR spectroscopy removes spectral overlap, facilitates spectral assignment, and provides a wealth of additional information. For example, conformational information related to interproton distances is available from resonance intensities in certain types of two-dimensional experiments. Another method generates 1 H NMR spectra of a preselected fragment of the molecule, suppressing resonances from other regions and greatly simplifying spectral appearance. Two-dimensional NMR spectroscopy can also be applied to the study of 13 C and 15 N, not only providing valuable connectivity information but also improving sensitivity of 13 C and 15 N detection by up to two orders of magnitude. 45 references, 10 figures

Modelization of reactive transport: application to the dedolomitization (Institut del Ciencies de la Tierr, CSIC, Barcelona (ES))

International Nuclear Information System (INIS)

Ayora, C.; Taberner, C.; Samper, J.

1994-01-01

The replacement of dolomite with calcite (dedolomization) has been analyzed by means of two numerical models of reactive transport. The results of successive calculations under different scenarios have been compared with the observations made on the dedolomites developed on the Triassic strata from Prades (Tarragona, Spain). The model based on the local equilibrium assumption for water-rock interaction does not predict the development of the porosity associated to the replacement. The model based on kinetic laws for mineral dissolution and precipitation does predict the observed proportions of calcite, dolomite and porosity. The result of modeling under kinetic laws is sensitive to parameters such as the flow velocity, the chemical composition of the recharge water and the reactive surface of the minerals. The replacement and associated porosity is only formed for infiltration flows higher than 100 mm/year. The water has a neutral to slightly alkaline pH, far from equilibrium with carbonates and the atmosphere. The calcium concentrations must be one order of magnitude higher the average of surficial waters, probably due to sulfate dissolution. The reactive surface of dolomite has been estimated from a simple geometric model of fractures, whereas that of calcite has been inferred from calculations based on nucleation and crystal growth theory. The reactive surface of calcite appears to be several orders of magnitude lower than that of dolomite, in agreement with what is required for reactive transport calculations to generate porosity. The dedolomization and associated porosity takes place in the first meter of aquifers, whereas downstream the replacement vanishes and does not create porosity

A reactive transport model for mercury fate in contaminated soil--sensitivity analysis.

Science.gov (United States)

Leterme, Bertrand; Jacques, Diederik

2015-11-01

We present a sensitivity analysis of a reactive transport model of mercury (Hg) fate in contaminated soil systems. The one-dimensional model, presented in Leterme et al. (2014), couples water flow in variably saturated conditions with Hg physico-chemical reactions. The sensitivity of Hg leaching and volatilisation to parameter uncertainty is examined using the elementary effect method. A test case is built using a hypothetical 1-m depth sandy soil and a 50-year time series of daily precipitation and evapotranspiration. Hg anthropogenic contamination is simulated in the topsoil by separately considering three different sources: cinnabar, non-aqueous phase liquid and aqueous mercuric chloride. The model sensitivity to a set of 13 input parameters is assessed, using three different model outputs (volatilized Hg, leached Hg, Hg still present in the contaminated soil horizon). Results show that dissolved organic matter (DOM) concentration in soil solution and the binding constant to DOM thiol groups are critical parameters, as well as parameters related to Hg sorption to humic and fulvic acids in solid organic matter. Initial Hg concentration is also identified as a sensitive parameter. The sensitivity analysis also brings out non-monotonic model behaviour for certain parameters.

On some classes of two-dimensional local models in discrete two-dimensional monatomic FPU lattice with cubic and quartic potential

International Nuclear Information System (INIS)

Quan, Xu; Qiang, Tian

2009-01-01

This paper discusses the two-dimensional discrete monatomic Fermi–Pasta–Ulam lattice, by using the method of multiple-scale and the quasi-discreteness approach. By taking into account the interaction between the atoms in the lattice and their nearest neighbours, it obtains some classes of two-dimensional local models as follows: two-dimensional bright and dark discrete soliton trains, two-dimensional bright and dark line discrete breathers, and two-dimensional bright and dark discrete breather. (condensed matter: structure, thermal and mechanical properties)

Two-dimensional models

International Nuclear Information System (INIS)

Schroer, Bert; Freie Universitaet, Berlin

2005-02-01

It is not possible to compactly review the overwhelming literature on two-dimensional models in a meaningful way without a specific viewpoint; I have therefore tacitly added to the above title the words 'as theoretical laboratories for general quantum field theory'. I dedicate this contribution to the memory of J. A. Swieca with whom I have shared the passion of exploring 2-dimensional models for almost one decade. A shortened version of this article is intended as a contribution to the project 'Encyclopedia of mathematical physics' and comments, suggestions and critical remarks are welcome. (author)

RICE: a computer program for multicomponent chemically reactive flows at all speeds

International Nuclear Information System (INIS)

Rivard, W.C.; Farmer, O.A.; Butler, T.D.

1974-11-01

The fluid dynamics of chemically reactive mixtures are calculated at arbitrary flow speeds with the RICE program. The dynamics are governed by the two-dimensional, time-dependent Navier-Stokes equations together with the species transport equations and the mass-action rate equations for the chemical reactions. The mass and momentum equations for the mixture are solved implicitly by the ICE technique. The equations for total energy and species transport are solved explicitly while the chemical rate equations are solved implicitly with a time step that may be a submultiple of the hydrodynamic time step. Application is made to continuous wave HF chemical lasers to compute the supersonic mixing and chemical reactions that take place in the lasing cavity. (U.S.)

Chiral-like tunneling of electrons in two-dimensional semiconductors with Rashba spin-orbit coupling.

Science.gov (United States)

Ang, Yee Sin; Ma, Zhongshui; Zhang, C

2014-01-21

The unusual tunneling effects of massless chiral fermions (mCF) and massive chiral fermions (MCF) in a single layer graphene and bilayer graphene represent some of the most bizarre quantum transport phenomena in condensed matter system. Here we show that in a two-dimensional semiconductor with Rashba spin-orbit coupling (R2DEG), the real-spin chiral-like tunneling of electrons at normal incidence simultaneously exhibits features of mCF and MCF. The parabolic branch of opposite spin in R2DEG crosses at a Dirac-like point and has a band turning point. These features generate transport properties not found in usual two-dimensional electron gas. Albeit its π Berry phase, electron backscattering is present in R2DEG. An electron mimics mCF if its energy is in the vicinity of the subband crossing point or it mimics MCF if its energy is near the subband minima.

Multi-scales modeling of reactive transport mechanisms. Impact on petrophysical properties during CO2 storage

International Nuclear Information System (INIS)

Varloteaux, C.

2012-01-01

The geo-sequestration of carbon dioxide (CO 2 ) is an attractive option to reduce the emission of greenhouse gases. Within carbonate reservoirs, acidification of brine in place can occur during CO 2 injection. This acidification leads to mineral dissolution which can modify the transport properties of a solute in porous media. The aim of this study is to quantify the impact of reactive transport on a solute distribution and on the structural modification induced by the reaction from the pore to the reservoir scale. This study is focused on reactive transport problem in the case of single phase flow in the limit of long time. To do so, we used a multi-scale up-scaling method that takes into account (i) the local scale, where flow, reaction and transport are known; (ii) the pore scale, where the reactive transport is addressed by using averaged formulation of the local equations; (iii) the Darcy scale (also called core scale), where the structure of the rock is taken into account by using a three-dimensions network of pore-bodies connected by pore-throats; and (iv) the reservoir scale, where physical phenomenon, within each cell of the reservoir model, are taken into account by introducing macroscopic coefficients deduced from the study of these phenomenon at the Darcy scale, such as the permeability, the apparent reaction rate, the solute apparent velocity and dispersion. (author)

Two-dimensional multifractal cross-correlation analysis

International Nuclear Information System (INIS)

Xi, Caiping; Zhang, Shuning; Xiong, Gang; Zhao, Huichang; Yang, Yonghong

2017-01-01

Highlights: • We study the mathematical models of 2D-MFXPF, 2D-MFXDFA and 2D-MFXDMA. • Present the definition of the two-dimensional N 2 -partitioned multiplicative cascading process. • Do the comparative analysis of 2D-MC by 2D-MFXPF, 2D-MFXDFA and 2D-MFXDMA. • Provide a reference on the choice and parameter settings of these methods in practice. - Abstract: There are a number of situations in which several signals are simultaneously recorded in complex systems, which exhibit long-term power-law cross-correlations. This paper presents two-dimensional multifractal cross-correlation analysis based on the partition function (2D-MFXPF), two-dimensional multifractal cross-correlation analysis based on the detrended fluctuation analysis (2D-MFXDFA) and two-dimensional multifractal cross-correlation analysis based on the detrended moving average analysis (2D-MFXDMA). We apply these methods to pairs of two-dimensional multiplicative cascades (2D-MC) to do a comparative study. Then, we apply the two-dimensional multifractal cross-correlation analysis based on the detrended fluctuation analysis (2D-MFXDFA) to real images and unveil intriguing multifractality in the cross correlations of the material structures. At last, we give the main conclusions and provide a valuable reference on how to choose the multifractal algorithms in the potential applications in the field of SAR image classification and detection.

Simplification and improvement of protein detection in two-dimensional electrophoresis gels with SERVA HPE™ lightning red.

Science.gov (United States)

Griebel, Anja; Obermaier, Christian; Westermeier, Reiner; Moche, Martin; Büttner, Knut

2013-07-01

A new fluorescent amino-reactive dye has been tested for both labelling proteins prior to electrophoretic separations and between the two steps of two-dimensional electrophoresis. A series of experiments showed, that the labelling of lysines with this dye is compatible with all standard additives used for sample preparation, including reducing substances and carrier ampholytes. Using this dye for pre-labelling considerably simplifies the electrophoresis and detection workflow and provides highly sensitive and quantitative visualisation of proteins.

Coupling between solute transport and chemical reactions models

International Nuclear Information System (INIS)

Samper, J.; Ajora, C.

1993-01-01

During subsurface transport, reactive solutes are subject to a variety of hydrodynamic and chemical processes. The major hydrodynamic processes include advection and convection, dispersion and diffusion. The key chemical processes are complexation including hydrolysis and acid-base reactions, dissolution-precipitation, reduction-oxidation, adsorption and ion exchange. The combined effects of all these processes on solute transport must satisfy the principle of conservation of mass. The statement of conservation of mass for N mobile species leads to N partial differential equations. Traditional solute transport models often incorporate the effects of hydrodynamic processes rigorously but oversimplify chemical interactions among aqueous species. Sophisticated chemical equilibrium models, on the other hand, incorporate a variety of chemical processes but generally assume no-flow systems. In the past decade, coupled models accounting for complex hydrological and chemical processes, with varying degrees of sophistication, have been developed. The existing models of reactive transport employ two basic sets of equations. The transport of solutes is described by a set of partial differential equations, and the chemical processes, under the assumption of equilibrium, are described by a set of nonlinear algebraic equations. An important consideration in any approach is the choice of primary dependent variables. Most existing models cannot account for the complete set of chemical processes, cannot be easily extended to include mixed chemical equilibria and kinetics, and cannot handle practical two and three dimensional problems. The difficulties arise mainly from improper selection of the primary variables in the transport equations. (Author) 38 refs

Coupling between solute transport and chemical reactions models. Acoplamiento de modelos de transporte de solutos y de modelos de reacciones quimicas

Energy Technology Data Exchange (ETDEWEB)

Samper, J.; Ajora, C. (Instituto de Ciencias de la Tierra, CSIC, Barcerlona (Spain))

1993-01-01

During subsurface transport, reactive solutes are subject to a variety of hydrodynamic and chemical processes. The major hydrodynamic processes include advection and convection, dispersion and diffusion. The key chemical processes are complexation including hydrolysis and acid-base reactions, dissolution-precipitation, reduction-oxidation, adsorption and ion exchange. The combined effects of all these processes on solute transport must satisfy the principle of conservation of mass. The statement of conservation of mass for N mobile species leads to N partial differential equations. Traditional solute transport models often incorporate the effects of hydrodynamic processes rigorously but oversimplify chemical interactions among aqueous species. Sophisticated chemical equilibrium models, on the other hand, incorporate a variety of chemical processes but generally assume no-flow systems. In the past decade, coupled models accounting for complex hydrological and chemical processes, with varying degrees of sophistication, have been developed. The existing models of reactive transport employ two basic sets of equations. The transport of solutes is described by a set of partial differential equations, and the chemical processes, under the assumption of equilibrium, are described by a set of nonlinear algebraic equations. An important consideration in any approach is the choice of primary dependent variables. Most existing models cannot account for the complete set of chemical processes, cannot be easily extended to include mixed chemical equilibria and kinetics, and cannot handle practical two and three dimensional problems. The difficulties arise mainly from improper selection of the primary variables in the transport equations. (Author) 38 refs.

Quantum transport in strongly interacting one-dimensional nanostructures

NARCIS (Netherlands)

Agundez, R.R.

2015-01-01

In this thesis we study quantum transport in several one-dimensional systems with strong electronic interactions. The first chapter contains an introduction to the concepts treated throughout this thesis, such as the Aharonov-Bohm effect, the Kondo effect, the Fano effect and quantum state transfer.

The development of high performance numerical simulation code for transient groundwater flow and reactive solute transport problems based on local discontinuous Galerkin method

International Nuclear Information System (INIS)

Suzuki, Shunichi; Motoshima, Takayuki; Naemura, Yumi; Kubo, Shin; Kanie, Shunji

2009-01-01

The authors develop a numerical code based on Local Discontinuous Galerkin Method for transient groundwater flow and reactive solute transport problems in order to make it possible to do three dimensional performance assessment on radioactive waste repositories at the earliest stage possible. Local discontinuous Galerkin Method is one of mixed finite element methods which are more accurate ones than standard finite element methods. In this paper, the developed numerical code is applied to several problems which are provided analytical solutions in order to examine its accuracy and flexibility. The results of the simulations show the new code gives highly accurate numeric solutions. (author)

Some issues in two-dimensional modeling of tritium transport

International Nuclear Information System (INIS)

Tam, S.W.

1991-01-01

Among the major processes leading to tritium transport through Li ceramic breeders the percolation of gaseous tritium species through the connected porosity remains the lest amenable to a satisfactory treatment. The combination of diffusion and reaction through the convoluted transport pathways prescribed by the system of pores poses a formidable challenge. The key issue is to make the fundamental connection between the tortuousity of the medium with the transport processes in terms of only basic parameters that are amenable to fundamental understanding and experimental determinations. This fundamental challenges is met within the following approaches. The technique that we have employed is a random network percolation model. Local transport in each individual pore channel is described by a set of convection-diffusion-reaction equations. Long range transport is described by a matrix technique. The heterogeneous structure of the medium is accounted for via Monte Carlo methods. In this way the approach requires as inputs only physical-chemical parameters that are amenable to clear basic understanding and experimental determination. In the sense it provides predictive capability. The approach has been applied to an analysis of the concept of tritium residence time which is associated with the first passage time, a direct output of our analysis. In the next stage of our work the tool that we have developed would be employed to investigate the issues of vary large networks, realistic microstructural information and the effect of varying pressure gradient along the purge channels. We have demonstrated that the approach that has been adopted can be utilized to analyze in a very illuminating way the underlying issues of the concept of residence time. We believe that the present approach is ideally suited to tackle these very important yet difficult issues

FPGA Implementation of one-dimensional and two-dimensional cellular automata

International Nuclear Information System (INIS)

D'Antone, I.

1999-01-01

This report describes the hardware implementation of one-dimensional and two-dimensional cellular automata (CAs). After a general introduction to the cellular automata, we consider a one-dimensional CA used to implement pseudo-random techniques in built-in self test for VLSI. Due to the increase in digital ASIC complexity, testing is becoming one of the major costs in the VLSI production. The high electronics complexity, used in particle physics experiments, demands higher reliability than in the past time. General criterions are given to evaluate the feasibility of the circuit used for testing and some quantitative parameters are underlined to optimize the architecture of the cellular automaton. Furthermore, we propose a two-dimensional CA that performs a peak finding algorithm in a matrix of cells mapping a sub-region of a calorimeter. As in a two-dimensional filtering process, the peaks of the energy clusters are found in one evolution step. This CA belongs to Wolfram class II cellular automata. Some quantitative parameters are given to optimize the architecture of the cellular automaton implemented in a commercial field programmable gate array (FPGA)

Web-based reactive transport modeling using PFLOTRAN

Science.gov (United States)

Zhou, H.; Karra, S.; Lichtner, P. C.; Versteeg, R.; Zhang, Y.

2017-12-01

Actionable understanding of system behavior in the subsurface is required for a wide spectrum of societal and engineering needs by both commercial firms and government entities and academia. These needs include, for example, water resource management, precision agriculture, contaminant remediation, unconventional energy production, CO2 sequestration monitoring, and climate studies. Such understanding requires the ability to numerically model various coupled processes that occur across different temporal and spatial scales as well as multiple physical domains (reservoirs - overburden, surface-subsurface, groundwater-surface water, saturated-unsaturated zone). Currently, this ability is typically met through an in-house approach where computational resources, model expertise, and data for model parameterization are brought together to meet modeling needs. However, such an approach has multiple drawbacks which limit the application of high-end reactive transport codes such as the Department of Energy funded[?] PFLOTRAN code. In addition, while many end users have a need for the capabilities provided by high-end reactive transport codes, they do not have the expertise - nor the time required to obtain the expertise - to effectively use these codes. We have developed and are actively enhancing a cloud-based software platform through which diverse users are able to easily configure, execute, visualize, share, and interpret PFLOTRAN models. This platform consists of a web application and available on-demand HPC computational infrastructure. The web application consists of (1) a browser-based graphical user interface which allows users to configure models and visualize results interactively, and (2) a central server with back-end relational databases which hold configuration, data, modeling results, and Python scripts for model configuration, and (3) a HPC environment for on-demand model execution. We will discuss lessons learned in the development of this platform, the

Spin Polarization Oscillations without Spin Precession: Spin-Orbit Entangled Resonances in Quasi-One-Dimensional Spin Transport

Directory of Open Access Journals (Sweden)

D. H. Berman

2014-03-01

Full Text Available Resonant behavior involving spin-orbit entangled states occurs for spin transport along a narrow channel defined in a two-dimensional electron gas, including an apparent rapid relaxation of the spin polarization for special values of the channel width and applied magnetic field (so-called ballistic spin resonance. A fully quantum-mechanical theory for transport using multiple subbands of the one-dimensional system provides the dependence of the spin density on the applied magnetic field and channel width and position along the channel. We show how the spatially nonoscillating part of the spin density vanishes when the Zeeman energy matches the subband energy splittings. The resonance phenomenon persists in the presence of disorder.

Stable isotope reactive transport modeling in water-rock interactions during CO2 injection

Science.gov (United States)

Hidalgo, Juan J.; Lagneau, Vincent; Agrinier, Pierre

2010-05-01

Stable isotopes can be of great usefulness in the characterization and monitoring of CO2 sequestration sites. Stable isotopes can be used to track the migration of the CO2 plume and identify leakage sources. Moreover, they provide unique information about the chemical reactions that take place on the CO2-water-rock system. However, there is a lack of appropriate tools that help modelers to incorporate stable isotope information into the flow and transport models used in CO2 sequestration problems. In this work, we present a numerical tool for modeling the transport of stable isotopes in groundwater reactive systems. The code is an extension of the groundwater single-phase flow and reactive transport code HYTEC [2]. HYTEC's transport module was modified to include element isotopes as separate species. This way, it is able to track isotope composition of the system by computing the mixing between the background water and the injected solution accounting for the dependency of diffusion on the isotope mass. The chemical module and database have been expanded to included isotopic exchange with minerals and the isotope fractionation associated with chemical reactions and mineral dissolution or precipitation. The performance of the code is illustrated through a series of column synthetic models. The code is also used to model the aqueous phase CO2 injection test carried out at the Lamont-Doherty Earth Observatory site (Palisades, New York, USA) [1]. References [1] N. Assayag, J. Matter, M. Ader, D. Goldberg, and P. Agrinier. Water-rock interactions during a CO2 injection field-test: Implications on host rock dissolution and alteration effects. Chemical Geology, 265(1-2):227-235, July 2009. [2] Jan van der Lee, Laurent De Windt, Vincent Lagneau, and Patrick Goblet. Module-oriented modeling of reactive transport with HYTEC. Computers & Geosciences, 29(3):265-275, April 2003.

Lie algebra contractions on two-dimensional hyperboloid

International Nuclear Information System (INIS)

Pogosyan, G. S.; Yakhno, A.

2010-01-01

The Inoenue-Wigner contraction from the SO(2, 1) group to the Euclidean E(2) and E(1, 1) group is used to relate the separation of variables in Laplace-Beltrami (Helmholtz) equations for the four corresponding two-dimensional homogeneous spaces: two-dimensional hyperboloids and two-dimensional Euclidean and pseudo-Euclidean spaces. We show how the nine systems of coordinates on the two-dimensional hyperboloids contracted to the four systems of coordinates on E 2 and eight on E 1,1 . The text was submitted by the authors in English.

Quasi-two-dimensional holography

International Nuclear Information System (INIS)

Kutzner, J.; Erhard, A.; Wuestenberg, H.; Zimpfer, J.

1980-01-01

The acoustical holography with numerical reconstruction by area scanning is memory- and time-intensive. With the experiences by the linear holography we tried to derive a scanning for the evaluating of the two-dimensional flaw-sizes. In most practical cases it is sufficient to determine the exact depth extension of a flaw, whereas the accuracy of the length extension is less critical. For this reason the applicability of the so-called quasi-two-dimensional holography is appropriate. The used sound field given by special probes is divergent in the inclined plane and light focussed in the perpendicular plane using cylindrical lenses. (orig.) [de

Heuristic geometric ''eigenvalue universality'' in a one-dimensional neutron transport problem with anisotropic scattering

International Nuclear Information System (INIS)

Goncalves, G.A.; Vilhena, M.T. de; Bodmann, B.E.J.

2010-01-01

In the present work we propose a heuristic construction of a transport equation for neutrons with anisotropic scattering considering only the radial cylinder dimension. The eigenvalues of the solutions of the equation correspond to the positive values for the one dimensional case. The central idea of the procedure is the application of the S N method for the discretisation of the angular variable followed by the application of the zero order Hankel transformation. The basis the construction of the scattering terms in form of an integro-differential equation for stationary transport resides in the hypothesis that the eigenvalues that compose the elementary solutions are independent of geometry for a homogeneous medium. We compare the solutions for the cartesian one dimensional problem for an infinite cylinder with azimuthal symmetry and linear anisotropic scattering for two cases. (orig.)

Magneto-electrical transport through MBE-grown III-V semiconductor nanostructures. From zero- to one-dimensional type of transport

International Nuclear Information System (INIS)

Storace, Eleonora

2009-01-01

From the development of the first transistor in 1947, great interest has been directed towards the technological development of semiconducting devices and the investigation of their physical properties. A very vital field within this topic focuses on the electrical transport through low-dimensional structures, where the quantum confinement of charge carriers leads to the observation of a wide variety of phenomena that, in their turn, can give an interesting insight on the fundamental properties of the structures under examination. In the present thesis, we will start analyzing zero-dimensional systems, focusing on how electrons localized onto an island can take part in the transport through the whole system; by precisely tuning the tunnel coupling strength between this island and its surroundings, we will then show how it is possible to move from a zero- to a one-dimensional system. Afterwards, the inverse path will be studied: a one-dimensional system is electrically characterized, proving itself to split up due to disorder into several zero-dimensional structures. (orig.)

Magneto-electrical transport through MBE-grown III-V semiconductor nanostructures. From zero- to one-dimensional type of transport

Energy Technology Data Exchange (ETDEWEB)

Storace, Eleonora

2009-07-08

From the development of the first transistor in 1947, great interest has been directed towards the technological development of semiconducting devices and the investigation of their physical properties. A very vital field within this topic focuses on the electrical transport through low-dimensional structures, where the quantum confinement of charge carriers leads to the observation of a wide variety of phenomena that, in their turn, can give an interesting insight on the fundamental properties of the structures under examination. In the present thesis, we will start analyzing zero-dimensional systems, focusing on how electrons localized onto an island can take part in the transport through the whole system; by precisely tuning the tunnel coupling strength between this island and its surroundings, we will then show how it is possible to move from a zero- to a one-dimensional system. Afterwards, the inverse path will be studied: a one-dimensional system is electrically characterized, proving itself to split up due to disorder into several zero-dimensional structures. (orig.)

Computer codes for three dimensional mass transport with non-linear sorption

International Nuclear Information System (INIS)

Noy, D.J.

1985-03-01

The report describes the mathematical background and data input to finite element programs for three dimensional mass transport in a porous medium. The transport equations are developed and sorption processes are included in a general way so that non-linear equilibrium relations can be introduced. The programs are described and a guide given to the construction of the required input data sets. Concluding remarks indicate that the calculations require substantial computer resources and suggest that comprehensive preliminary analysis with lower dimensional codes would be important in the assessment of field data. (author)

Topology optimization of two-dimensional waveguides

DEFF Research Database (Denmark)

Jensen, Jakob Søndergaard; Sigmund, Ole

2003-01-01

In this work we use the method of topology optimization to design two-dimensional waveguides with low transmission loss.......In this work we use the method of topology optimization to design two-dimensional waveguides with low transmission loss....

Traditional Semiconductors in the Two-Dimensional Limit.

Science.gov (United States)

Lucking, Michael C; Xie, Weiyu; Choe, Duk-Hyun; West, Damien; Lu, Toh-Ming; Zhang, S B

2018-02-23

Interest in two-dimensional materials has exploded in recent years. Not only are they studied due to their novel electronic properties, such as the emergent Dirac fermion in graphene, but also as a new paradigm in which stacking layers of distinct two-dimensional materials may enable different functionality or devices. Here, through first-principles theory, we reveal a large new class of two-dimensional materials which are derived from traditional III-V, II-VI, and I-VII semiconductors. It is found that in the ultrathin limit the great majority of traditional binary semiconductors studied (a series of 28 semiconductors) are not only kinetically stable in a two-dimensional double layer honeycomb structure, but more energetically stable than the truncated wurtzite or zinc-blende structures associated with three dimensional bulk. These findings both greatly increase the landscape of two-dimensional materials and also demonstrate that in the double layer honeycomb form, even ordinary semiconductors, such as GaAs, can exhibit exotic topological properties.

Nonlinearly-enhanced energy transport in many dimensional quantum chaos

KAUST Repository

Brambila, D. S.; Fratalocchi, Andrea

2013-01-01

By employing a nonlinear quantum kicked rotor model, we investigate the transport of energy in multidimensional quantum chaos. This problem has profound implications in many fields of science ranging from Anderson localization to time reversal of classical and quantum waves. We begin our analysis with a series of parallel numerical simulations, whose results show an unexpected and anomalous behavior. We tackle the problem by a fully analytical approach characterized by Lie groups and solitons theory, demonstrating the existence of a universal, nonlinearly-enhanced diffusion of the energy in the system, which is entirely sustained by soliton waves. Numerical simulations, performed with different models, show a perfect agreement with universal predictions. A realistic experiment is discussed in two dimensional dipolar Bose-Einstein-Condensates (BEC). Besides the obvious implications at the fundamental level, our results show that solitons can form the building block for the realization of new systems for the enhanced transport of matter.

Nonlinearly-enhanced energy transport in many dimensional quantum chaos

KAUST Repository

Brambila, D. S.

2013-08-05

By employing a nonlinear quantum kicked rotor model, we investigate the transport of energy in multidimensional quantum chaos. This problem has profound implications in many fields of science ranging from Anderson localization to time reversal of classical and quantum waves. We begin our analysis with a series of parallel numerical simulations, whose results show an unexpected and anomalous behavior. We tackle the problem by a fully analytical approach characterized by Lie groups and solitons theory, demonstrating the existence of a universal, nonlinearly-enhanced diffusion of the energy in the system, which is entirely sustained by soliton waves. Numerical simulations, performed with different models, show a perfect agreement with universal predictions. A realistic experiment is discussed in two dimensional dipolar Bose-Einstein-Condensates (BEC). Besides the obvious implications at the fundamental level, our results show that solitons can form the building block for the realization of new systems for the enhanced transport of matter.

Effect of chemical degradation on fluxes of reactive compounds – a study with a stochastic Lagrangian transport model

Directory of Open Access Journals (Sweden)

J. Rinne

2012-06-01

Full Text Available In the analyses of VOC fluxes measured above plant canopies, one usually assumes the flux above canopy to equal the exchange at the surface. Thus one assumes the chemical degradation to be much slower than the turbulent transport. We used a stochastic Lagrangian transport model in which the chemical degradation was described as first order decay in order to study the effect of the chemical degradation on above canopy fluxes of chemically reactive species. With the model we explored the sensitivity of the ratio of the above canopy flux to the surface emission on several parameters such as chemical lifetime of the compound, friction velocity, stability, and canopy density. Our results show that friction velocity and chemical lifetime affected the loss during transport the most. The canopy density had a significant effect if the chemically reactive compound was emitted from the forest floor. We used the results of the simulations together with oxidant data measured during HUMPPA-COPEC-2010 campaign at a Scots pine site to estimate the effect of the chemistry on fluxes of three typical biogenic VOCs, isoprene, α-pinene, and β-caryophyllene. Of these, the chemical degradation had a major effect on the fluxes of the most reactive species β-caryophyllene, while the fluxes of α-pinene were affected during nighttime. For these two compounds representing the mono- and sesquiterpenes groups, the effect of chemical degradation had also a significant diurnal cycle with the highest chemical loss at night. The different day and night time loss terms need to be accounted for, when measured fluxes of reactive compounds are used to reveal relations between primary emission and environmental parameters.

Sufficient Controllability Condition for Affine Systems with Two-Dimensional Control and Two-Dimensional Zero Dynamics

Directory of Open Access Journals (Sweden)

D. A. Fetisov

2015-01-01

Full Text Available The controllability conditions are well known if we speak about linear stationary systems: a linear stationary system is controllable if and only if the dimension of the state vector is equal to the rank of the controllability matrix. The concept of the controllability matrix is extended to affine systems, but relations between affine systems controllability and properties of this matrix are more complicated. Various controllability conditions are set for affine systems, but they deal as usual either with systems of some special form or with controllability in some small neighborhood of the concerned point. An affine system is known to be controllable if the system is equivalent to a system of a canonical form, which is defined and regular in the whole space of states. In this case, the system is said to be feedback linearizable in the space of states. However there are examples, which illustrate that a system can be controllable even if it is not feedback linearizable in any open subset in the space of states. In this article we deal with such systems.Affine systems with two-dimensional control are considered. The system in question is assumed to be equivalent to a system of a quasicanonical form with two-dimensional zero dynamics which is defined and regular in the whole space of states. Therefore the controllability of the original system is equivalent to the controllability of the received system of a quasicanonical form. In this article the sufficient condition for an available solution of the terminal problem is proven for systems of a quasicanonical form with two-dimensional control and two-dimensional zero dynamics. The condition is valid in the case of an arbitrary time interval and arbitrary initial and finite states of the system. Therefore the controllability condition is set for systems of a quasicanonical form with two-dimensional control and two-dimensional zero dynamics. An example is given which illustrates how the proved

A control volume scheme for three-dimensional transport: buffer and matrix effect on a decay chain transport in the repository

International Nuclear Information System (INIS)

Lee, Y. M.; Hwang, Y. S.; Kim, S. G.; Kang, C. H.

2002-01-01

Using a three-dimensional numerical code, B3R developed for nuclide transport of an arbitrary length of decay chain in the buffer between the canister and adjacent rock in a high-level radioactive waste repository by adopting a finite difference method utilizing the control-volume scheme, some illustrative calculations have been done. A linear sorption isotherm, nuclide transport due to diffusion in the buffer and the rock matrix, and advection and dispersion along thin rigid parallel fractures existing in a saturated porous rock matrix as well as diffusion through the fracture wall into the matrix is assumed. In such kind of repository, buffer and rock matrix are known to be important physico-chemical barriers in nuclide retardation. To show effects of buffer and rock matrix on nuclide transport in HLW repository and also to demonstrate usefulness of B3R, several cases of breakthrough curves as well as three-dimensional plots of concentration isopleths associated with these two barriers are introduced for a typical case of decay chain of 234 U→ 230 Th→ 226 Ra, which is the most important chain as far as the human environment is concerned

Biogeochemical processes in a clay formation in situ experiment: Part F - Reactive transport modelling

Energy Technology Data Exchange (ETDEWEB)

Tournassat, Christophe, E-mail: c.tournassat@brgm.fr [BRGM, French Geological Survey, Orleans (France); Alt-Epping, Peter [Rock-Water Interaction Group, Institute of Geological Sciences, University of Bern (Switzerland); Gaucher, Eric C. [BRGM, French Geological Survey, Orleans (France); Gimmi, Thomas [Rock-Water Interaction Group, Institute of Geological Sciences, University of Bern (Switzerland)] [Laboratory for Waste Management, Paul Scherrer Institut, Villigen (Switzerland); Leupin, Olivier X. [NAGRA, CH-5430 Wettingen (Switzerland); Wersin, Paul [Gruner Ltd., CH-4020 Basel (Switzerland)

2011-06-15

Highlights: > Reactive transport modelling was used to simulate simultaneously solute transport, thermodynamic reactions, ion exchange and biodegradation during an in-situ experiment in a clay-rock formation. > Opalinus clay formation has a high buffering capacity in terms of chemical perturbations caused by bacterial activity. > Buffering capacity is mainly attributed to the carbonate system and to the reactivity of clay surfaces (cation exchange, pH buffering). - Abstract: Reactive transport modelling was used to simulate solute transport, thermodynamic reactions, ion exchange and biodegradation in the Porewater Chemistry (PC) experiment at the Mont Terri Rock Laboratory. Simulations show that the most important chemical processes controlling the fluid composition within the borehole and the surrounding formation during the experiment are ion exchange, biodegradation and dissolution/precipitation reactions involving pyrite and carbonate minerals. In contrast, thermodynamic mineral dissolution/precipitation reactions involving alumo-silicate minerals have little impact on the fluid composition on the time-scale of the experiment. With the accurate description of the initial chemical condition in the formation in combination with kinetic formulations describing the different stages of bacterial activities, it has been possible to reproduce the evolution of important system parameters, such as the pH, redox potential, total organic C, dissolved inorganic C and SO{sub 4} concentration. Leaching of glycerol from the pH-electrode may be the primary source of organic material that initiated bacterial growth, which caused the chemical perturbation in the borehole. Results from these simulations are consistent with data from the over-coring and demonstrate that the Opalinus Clay has a high buffering capacity in terms of chemical perturbations caused by bacterial activity. This buffering capacity can be attributed to the carbonate system as well as to the reactivity of

Reactive transport of aqueous protons in porous media

KAUST Repository

McNeece, Colin J.

2016-10-09

The sorption of protons determines the surface charge of natural media and is therefore a first-order control on contaminant transport. Significant effort has been extended to develop chemical models that quantify the sorption of protons at the mineral surface. To compare these models’ effect on predicted proton transport, we present analytic solutions for column experiments through silica sand. Reaction front morphology is controlled by the functional relationship between the total sorbed and total aqueous proton concentrations. An inflection point in this function near neutral pH leads to a reversal in the classic front formation mechanism under basic conditions, such that proton desorption leads to a self-sharpening front, while adsorption leads to a spreading front. A composite reaction front comprising both a spreading and self-sharpening segment can occur when the injected and initial concentrations straddle the inflection point. This behavior is unique in single component reactive transport and arises due to the auto-ionization of water rather than electrostatic interactions at the mineral surface. We derive a regime diagram illustrating conditions under which different fronts occur, highlighting areas where model predictions diverge. Chemical models are then compared and validated against a systematic set of column experiments.

Technical Basis for Peak Reactivity Burnup Credit for BWR Spent Nuclear Fuel in Storage and Transportation Systems

Energy Technology Data Exchange (ETDEWEB)

Marshall, William BJ J [ORNL; Ade, Brian J [ORNL; Bowman, Stephen M [ORNL; Gauld, Ian C [ORNL; Ilas, Germina [ORNL; Mertyurek, Ugur [ORNL; Radulescu, Georgeta [ORNL

2015-01-01

Oak Ridge National Laboratory and the United States Nuclear Regulatory Commission have initiated a multiyear project to investigate application of burnup credit for boiling-water reactor (BWR) fuel in storage and transportation casks. This project includes two phases. The first phase (1) investigates applicability of peak reactivity methods currently used in spent fuel pools (SFPs) to storage and transportation systems and (2) evaluates validation of both reactivity (k_eff) calculations and burnup credit nuclide concentrations within these methods. The second phase will focus on extending burnup credit beyond peak reactivity. This paper documents the first phase, including an analysis of lattice design parameters and depletion effects, as well as both validation components. Initial efforts related to extended burnup credit are discussed in a companion paper. Peak reactivity analyses have been used in criticality analyses for licensing of BWR fuel in SFPs over the last 20 years. These analyses typically combine credit for the gadolinium burnable absorber present in the fuel with a modest amount of burnup credit. Gadolinium burnable absorbers are used in BWR assemblies to control core reactivity. The burnable absorber significantly reduces assembly reactivity at beginning of life, potentially leading to significant increases in assembly reactivity for burnups less than 15–20 GWd/MTU. The reactivity of each fuel lattice is dependent on gadolinium loading. The number of gadolinium-bearing fuel pins lowers initial lattice reactivity, but it has a small impact on the burnup and reactivity of the peak. The gadolinium concentration in each pin has a small impact on initial lattice reactivity but a significant effect on the reactivity of the peak and the burnup at which the peak occurs. The importance of the lattice parameters and depletion conditions are primarily determined by their impact on the gadolinium depletion. Criticality code validation for BWR burnup

Thermal and electrical transport measurements of low-dimensional correlated electron systems; Thermische und elektrische Transportuntersuchungen an niederdimensionalen korrelierten Elektronensystemen

Energy Technology Data Exchange (ETDEWEB)

Steckel, Frank

2015-10-27

In this work electrical and thermal transport measurements of a antiferromagnetically ordered iridate and of superconducting FeAs-based high-temperature superconductors are presented and analyzed. The iridates are compounds with strong spin-orbit coupling. In the two-dimensional representative Sr{sub 2}IrO{sub 4} this yields isolating behavior with simultaneous antiferromagnetically ordered spin-orbit moments. Thus, Sr{sub 2}IrO{sub 4} is a model system for studying magnetic excitations in iridates. The analysis of the heat transport yields for the first time clear-cut evidence for magnetic heat conductivity in iridates. The extracted magnetic mean free path uncovers scattering processes of the magnons contributing to the heat transport and draws conclusions about the excitations of the spin-orbit coupled system. The FeAs-superconductors have mainly two-dimensional transport of carriers due to their layered crystal structure. The phase diagrams of these materials consist of ordering phenomena of magnetism, superconductivity and structural distortion. The main focus is on the reaction of the transport coefficients to the developed phases in representatives of the 111- and 122-families upon chemical doping in and out of the two-dimensional plane. With the help of resistivity and magnetic susceptibility phase diagrams are constructed. In selected cases, the Hall coefficient as well as electro-thermal transport coefficients are used to study the phase diagram in detail. The majority of these investigations yield omnipresent electrical ordering phenomena, which are named nematic phase. The measurement of the heat conductivity and the Nernst coefficient in doped BaFe{sub 2}As{sub 2} show that these transport coefficients are dominantly influenced by fluctuations which are preceeding the nematic phase. From the Nernst data conclusions are deduced about the driving mechanisms of the correlated electron system yielding the phase transitions.

Thermal ignition revisited with two-dimensional molecular dynamics: role of fluctuations in activated collisions

OpenAIRE

Sirmas, Nick; Radulescu, Matei I.

2016-01-01

The problem of thermal ignition in a homogeneous gas is revisited from a molecular dynamics perspective. A two-dimensional model is adopted, which assumes reactive disks of type A and B in a fixed area that react to form type C products if an activation threshold for impact is surpassed. Such a reaction liberates kinetic energy to the product particles, representative of the heat release. The results for the ignition delay are compared with those obtained from the continuum description assumi...

The role of lipids and salts in two-dimensional crystallization of the glycine-betaine transporter BetP from Corynebacterium glutamicum

DEFF Research Database (Denmark)

Tsai, Ching-Ju; Ejsing, Christer S.; Shevchenko, Andrej

2007-01-01

The osmoregulated and chill-sensitive glycine-betaine transporter (BetP) from Corynebacterium glutamicum was reconstituted into lipids to form two-dimensional (2D) crystals. The sensitivity of BetP partly bases on its interaction with lipids. Here we demonstrate that lipids and salts influence...... crystal morphology and crystallinity of a C-terminally truncated BetP. The salt type and concentration during crystallization determined whether crystals grew in the form of planar-tubes, sheets or vesicles, while the lipid type influenced crystal packing and order. Three different lipid preparations...... for 2D crystallization were compared. Only the use of lipids extracted from C. glutamicum cells led to the formation of large, well-ordered crystalline areas. To understand the lipid-derived influence on crystallinity, lipid extracts from different stages of the crystallization process were analyzed...

Three-dimensional quantum mechanical studies of D+H2 → HD+H reactive scattering

International Nuclear Information System (INIS)

Tang, K.T.; Choi, B.H.

1975-01-01

A three-dimensional quantum mechanical study is made on the reactive scattering of D+H 2 → DH+H. The differential and total cross sections as well as the S-matrix elements are obtained from the adiabatic distorted wave model. With the initial molecule H 2 in the ground rotational state, we calculated the cross sections for reactions to all possible rotational states of the product molecule DH. The potential used is that of the Porter and Karplus semiempirical surface. The reactive scattering is predominantly backward. However, the peak in the differential cross sections gradually shifts away from theta=π as the energy is increased, with higher rotational states shifting more. In the thermal energy region, there is virtually no scattering in forward directions. The reaction is endothermic but only slightly so. Although the 0→0 rotational transition contributes only a small fraction to the total reactive cross section, most product molecules prefer rotational states that are considerably lower than the highest one allowed by energy conservation. Differential cross sections summed over all possible final rotational states are significantly different from that of any one state. Previous three-dimensional quantum mechanical studies on this system are all limited to one final rotational state; these previous results are compared with the result of the corresponding case in the present study. The present results are also compared with the corresponding classical trajectory calculations on the same potential surface. Finally, the experimental measurements of Geddes, Kraus, and Fite are compared with the present results. Qualitatively, there are general agreements. but quantitatively the calculated cross sections are definitely too large as compared with the experimental ones. The most likely cause for this difference is that the potential surface used is ''too reactive.''

A parametric transfer function methodology for analyzing reactive transport in nonuniform flow.

Science.gov (United States)

Luo, Jian; Cirpka, Olaf A; Fienen, Michael N; Wu, Wei-min; Mehlhorn, Tonia L; Carley, Jack; Jardine, Philip M; Criddle, Craig S; Kitanidis, Peter K

2006-02-01

We analyze reactive transport during in-situ bioremediation in a nonuniform flow field, involving multiple extraction and injection wells, by the method of transfer functions. Gamma distributions are used as parametric models of the transfer functions. Apparent parameters of classical transport models may be estimated from those of the gamma distributions by matching temporal moments. We demonstrate the method by application to measured data taken at a field experiment on bioremediation conducted in a multiple-well system in Oak Ridge, TN. Breakthrough curves (BTCs) of a conservative tracer (bromide) and a reactive compound (ethanol) are measured at multi-level sampling (MLS) wells and in extraction wells. The BTCs of both compounds are jointly analyzed to estimate the first-order degradation rate of ethanol. To quantify the tracer loss, we compare the approaches of using a scaling factor and a first-order decay term. Results show that by including a scaling factor both gamma distributions and inverse-Gaussian distributions (transfer functions according to the advection-dispersion equation) are suitable to approximate the transfer functions and estimate the reactive rate coefficients for both MLS and extraction wells. However, using a first-order decay term for tracer loss fails to describe the BTCs at the extraction well, which is affected by the nonuniform distribution of travel paths.

Effects of water content on reactive transport of Sr in Chernobyl sand columns

International Nuclear Information System (INIS)

Szenknect, S.; Dewiere, L.; Ardois, C.; Gaudet, J.P.

2005-01-01

Full text of publication follows: While transport of non-reactive solutes has been studied extensively in unsaturated porous media, much less is known about the factors that control the transport of sorbing solutes in unsaturated conditions. Three laboratory techniques were used to analyze the transport of Sr in the aeolian sand from Chernobyl Pilot Site [1] in both saturated and unsaturated flow conditions. Batch experiments were performed to study the chemical equilibrium state of the soil/solution system. Stirred flow-through reactor (SFTR) experiments were performed to study the kinetics and reversibility of sorption reactions at the surface of solid particles. Column experiments were also performed in saturated and unsaturated steady flow conditions. Experimental data pointed out a non-linear, instantaneous and reversible sorption process of Sr. A suitable cation-exchange model was used to describe the solute/soil reaction. The former model was coupled with transport models to describe behavior of Sr in saturated [2] and unsaturated flow conditions. Transport properties of sand packed columns have been determined with an inert tracer (HTO). BTCs obtained under saturated conditions exhibit a small amount of dispersion compared to those obtained under unsaturated conditions. Classical advection-dispersion model described successfully saturated tritium breakthrough curves (BTCs), whereas a mobile-immobile model (MIM) was required to described asymmetrical unsaturated BTCs. The MIM assumes that the porous medium contains a mobile water phase in which convective-dispersive transport occurs, and a immobile water phase with which solutes can exchange with a first order kinetic. In our experiments, transport by advection in the mobile phase is the predominant process whatever the flow conditions and mass transfer rate between the mobile and immobile regions is the predominant process for broadening the BTCs. Since dispersion is blurred by mass transfer resistance, the

Two-dimensional flexible nanoelectronics

Science.gov (United States)

Akinwande, Deji; Petrone, Nicholas; Hone, James

2014-12-01

2014/2015 represents the tenth anniversary of modern graphene research. Over this decade, graphene has proven to be attractive for thin-film transistors owing to its remarkable electronic, optical, mechanical and thermal properties. Even its major drawback--zero bandgap--has resulted in something positive: a resurgence of interest in two-dimensional semiconductors, such as dichalcogenides and buckled nanomaterials with sizeable bandgaps. With the discovery of hexagonal boron nitride as an ideal dielectric, the materials are now in place to advance integrated flexible nanoelectronics, which uniquely take advantage of the unmatched portfolio of properties of two-dimensional crystals, beyond the capability of conventional thin films for ubiquitous flexible systems.

Modelling of the reactive transport of organic pollutants in ground water; Modellierung des reaktiven Transports organischer Schadstoffe im Grundwasser

Energy Technology Data Exchange (ETDEWEB)

Schaefer, W [Heidelberg Univ. (Germany). Inst. fuer Umweltphysik

1999-07-01

The book describes reactive transport of organic pollutants in ground water and its quantitative monitoring by means of numerical reaction transport models. A brief introduction dealing with the importance of and hazards to ground water and opportunities for making use of ground water models is followed by a more detailed chapter on organic pollutants in ground water. Here the focus is on organochlorine compounds and mineral oil products. Described are propagation mechanisms for these substances in the ground and, especially, their degradability in ground water. A separate chapter is dedicated to possibilities for cleaning up polluted ground water aquifers. The most important decontamination techniques are presented, with special emphasis on in-situ processes with hydraulic components. Moreover, this chapter discusses the self-cleaning capability of aquifers and the benefits of the application of models to ground water cleanup. In the fourth chapter the individual components of reaction transport models are indicated. Here it is, inter alia, differences in the formulation of reaction models as to their complexity, and coupling between suspended matter transport and reaction processes that are dealt with. This chapter ends with a comprehensive survey of literature regarding the application of suspended matter transport models to real ground water accidents. Chapter 5 consists of a description of the capability and principle of function of the reaction transport model TBC (transport biochemism/chemism). This model is used in the two described applications to the reactive transport of organic pollutants in ground water. (orig.) [German] Inhalt des vorliegenden Buches ist die Darstellung des reaktiven Transports organischer Schadstoffe im Grundwasser und dessen quantitative Erfassung mithilfe numerischer Reaktions-Transportmodelle. Auf eine kurze Einleitung zur Bedeutung und Gefaehrdung von Grundwasser und zu den Einsatzmoeglichkeiten von Grundwassermodellen folgt ein

Geometry-coupled reactive fluid transport at the fracture scale -Application to CO 2 geologic storage

KAUST Repository

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.

Geometry-coupled reactive fluid transport at the fracture scale -Application to CO 2 geologic storage

KAUST Repository

Kim, Seunghee; Santamarina, Carlos

2015-01-01

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.

Assessment of reactivity devices for CANDU-6 with DUPIC fuel

International Nuclear Information System (INIS)

Jeong, Chang Joon; Choi, Hang Bok

1998-01-01

Reactivity device characteristics for a CANDU-6 reactor loaded with DUPIC fuel have been assessed. A transport code WIMS-AECL and a three-dimensional diffusion code RFSP were used for the lattice parameter generation and the core calculation, respectively. Three major reactivity devices have been assessed for their inherent functions. For the zone controller system, damping capability for spatial oscillation was investigated. The restart capability of the adjuster system was investigated. The shim operation and power stepback calculation were also performed to confirm the compatibility of the current adjuster rod system. The mechanical control absorber was assessed for the capability to compensate the temperature reactivity feedback following a power reduction. This study has shown that the current reactivity device systems retain their functions when used in a DUPIC fuel CANDU reactor

Dynamics of two-dimensional vortex system in a strong square pinning array at the second matching field

Energy Technology Data Exchange (ETDEWEB)

Ren, Qing-Bao [Department of Physics, Lishui University, Lishui 323000 (China); Luo, Meng-Bo, E-mail: Luomengbo@zju.edu.cn [Department of Physics, Zhejiang University, Hangzhou 310027 (China)

2013-10-30

We study the dynamics of a two-dimensional vortex system in a strong square pinning array at the second matching field. Two kinds of depinning behaviors, a continuous depinning transition at weak pinning and a discontinuous one at strong pinning, are found. We show that the two different kinds of vortex depinning transitions can be identified in transport as a function of the pinning strength and temperature. Moreover, interstitial vortex state can be probed from the transport properties of vortices.

Exact compact breather-like solutions of two-dimensional Fermi-Pasta-Ulam lattice

International Nuclear Information System (INIS)

Sarkar, Ranja; Dey, Bishwajyoti

2006-01-01

We demonstrate that two-dimensional Fermi-Pasta-Ulam lattice support exact discrete compact breather-like solutions. We also find exact compact breather solutions of the same lattice in presence of long-range interaction with r -s dependence on the distance in the continuum limit. The usefulness of these solutions for energy localization and transport in various physical systems are discussed. (letter to the editor)

Magnetoresistance in two-dimensional array of Ge/Si quantum dots

Science.gov (United States)

Stepina, N. P.; Koptev, E. S.; Pogosov, A. G.; Dvurechenskii, A. V.; Nikiforov, A. I.; Zhdanov, E. Yu

2012-07-01

Magnetoresistance in two-dimensional array of Ge/Si was studied for a wide range of the conductance, where the transport regime changes from hopping to diffusive one. The behavior of magnetoresistance is similar for all samples; it is negative in weak fields and becomes positive with increasing of magnetic field. Negative magnetoresistance can be described in the frame of weak localization approach with suggestion that quantum interference contribution to the conductance is restricted not only by the phase breaking length but also by the localization length.

Magnetoresistance in two-dimensional array of Ge/Si quantum dots

International Nuclear Information System (INIS)

Stepina, N P; Koptev, E S; Pogosov, A G; Dvurechenskii, A V; Nikiforov, A I; Zhdanov, E Yu

2012-01-01

Magnetoresistance in two-dimensional array of Ge/Si was studied for a wide range of the conductance, where the transport regime changes from hopping to diffusive one. The behavior of magnetoresistance is similar for all samples; it is negative in weak fields and becomes positive with increasing of magnetic field. Negative magnetoresistance can be described in the frame of weak localization approach with suggestion that quantum interference contribution to the conductance is restricted not only by the phase breaking length but also by the localization length.

Two dimensional hybrid simulation of a curved bow shock

International Nuclear Information System (INIS)

Thomas, V.A.; Winske, D.

1990-01-01

Results are presented from two dimensional hybrid simulations of curved collisionless supercritical shocks, retaining both quasi-perpendicular and quasi-parallel sections of the shock in order to study the character and origin of the foreshock ion population. The simulations demonstrate that the foreshock ion population is dominated by ions impinging upon the quasi-parallel side of the shock, while nonlocal transport from the quasi-perpendicular side of the shock into the foreshock region is minimal. Further, it is shown that the ions gain energy by drifting significantly in the direction of the convection electric field through multiple shock encounters

Hybrid Multiscale Finite Volume method for multiresolution simulations of flow and reactive transport in porous media

Science.gov (United States)

Barajas-Solano, D. A.; Tartakovsky, A. M.

2017-12-01

We present a multiresolution method for the numerical simulation of flow and reactive transport in porous, heterogeneous media, based on the hybrid Multiscale Finite Volume (h-MsFV) algorithm. The h-MsFV algorithm allows us to couple high-resolution (fine scale) flow and transport models with lower resolution (coarse) models to locally refine both spatial resolution and transport models. The fine scale problem is decomposed into various "local'' problems solved independently in parallel and coordinated via a "global'' problem. This global problem is then coupled with the coarse model to strictly ensure domain-wide coarse-scale mass conservation. The proposed method provides an alternative to adaptive mesh refinement (AMR), due to its capacity to rapidly refine spatial resolution beyond what's possible with state-of-the-art AMR techniques, and the capability to locally swap transport models. We illustrate our method by applying it to groundwater flow and reactive transport of multiple species.

Reactive species in non-equilibrium atmospheric-pressure plasmas: Generation, transport, and biological effects

Energy Technology Data Exchange (ETDEWEB)

Lu, X., E-mail: luxinpei@hotmail.com [State Key Laboratory of Advanced Electromagnetic Engineering and Technology, Huazhong University of Science and Technology, Wuhan, Hubei 430074 (China); IFSA Collaborative Innovation Center, Shanghai Jiao Tong University, Shanghai 200240 (China); Naidis, G.V. [Joint Institute for High Temperatures, Russian Academy of Sciences, Moscow 125412 (Russian Federation); Laroussi, M. [Plasma Engineering & Medicine Institute, Old Dominion University, Norfolk, VA 23529 (United States); Reuter, S. [Leibniz Institute for Plasma Science and Technology, Felix-Hausdorff-Strasse 2, 17489 Greifswald (Germany); Graves, D.B. [Department of Chemical and Biomolecular Engineering, University of California, Berkeley, CA 94720 (United States); Ostrikov, K. [Institute for Future Environments, Queensland University of Technology, Brisbane, QLD 4000 (Australia); School of Physics, Chemistry, and Mechanical Engineering, Queensland University of Technology, Brisbane, QLD 4000 (Australia); Commonwealth Scientific and Industrial Research Organization, P.O.Box 218, Lindfield, NSW 2070 (Australia); School of Physics, The University of Sydney, Sydney, NSW 2006 (Australia)

2016-05-04

Non-equilibrium atmospheric-pressure plasmas have recently become a topical area of research owing to their diverse applications in health care and medicine, environmental remediation and pollution control, materials processing, electrochemistry, nanotechnology and other fields. This review focuses on the reactive electrons and ionic, atomic, molecular, and radical species that are produced in these plasmas and then transported from the point of generation to the point of interaction with the material, medium, living cells or tissues being processed. The most important mechanisms of generation and transport of the key species in the plasmas of atmospheric-pressure plasma jets and other non-equilibrium atmospheric-pressure plasmas are introduced and examined from the viewpoint of their applications in plasma hygiene and medicine and other relevant fields. Sophisticated high-precision, time-resolved plasma diagnostics approaches and techniques are presented and their applications to monitor the reactive species and plasma dynamics in the plasma jets and other discharges, both in the gas phase and during the plasma interaction with liquid media, are critically reviewed. The large amount of experimental data is supported by the theoretical models of reactive species generation and transport in the plasmas, surrounding gaseous environments, and plasma interaction with liquid media. These models are presented and their limitations are discussed. Special attention is paid to biological effects of the plasma-generated reactive oxygen and nitrogen (and some other) species in basic biological processes such as cell metabolism, proliferation, survival, etc. as well as plasma applications in bacterial inactivation, wound healing, cancer treatment and some others. Challenges and opportunities for theoretical and experimental research are discussed and the authors’ vision for the emerging convergence trends across several disciplines and application domains is presented to

THC-MP: High performance numerical simulation of reactive transport and multiphase flow in porous media

Science.gov (United States)

Wei, Xiaohui; Li, Weishan; Tian, Hailong; Li, Hongliang; Xu, Haixiao; Xu, Tianfu

2015-07-01

The numerical simulation of multiphase flow and reactive transport in the porous media on complex subsurface problem is a computationally intensive application. To meet the increasingly computational requirements, this paper presents a parallel computing method and architecture. Derived from TOUGHREACT that is a well-established code for simulating subsurface multi-phase flow and reactive transport problems, we developed a high performance computing THC-MP based on massive parallel computer, which extends greatly on the computational capability for the original code. The domain decomposition method was applied to the coupled numerical computing procedure in the THC-MP. We designed the distributed data structure, implemented the data initialization and exchange between the computing nodes and the core solving module using the hybrid parallel iterative and direct solver. Numerical accuracy of the THC-MP was verified through a CO2 injection-induced reactive transport problem by comparing the results obtained from the parallel computing and sequential computing (original code). Execution efficiency and code scalability were examined through field scale carbon sequestration applications on the multicore cluster. The results demonstrate successfully the enhanced performance using the THC-MP on parallel computing facilities.

Three-dimensional quantum mechanical studies of D+H2 → HD+H reactive scattering. II

International Nuclear Information System (INIS)

Choi, B.H.; Tang, K.T.

1975-01-01

Three-dimensional quantum mechanical calculations are carried out for the reactive scattering of D+H 2 →DH+H on the Yates--Lester potential surface. The differential and total cross sections as well as the S-matrix elements are obtained and are compared with the corresponding results obtained on the Porter--Karplus potential surface. The differential cross sections and the distributions over final angular momentum states are in much better agreement with the experimental measurements than the previous results obtained on the Porter--Karplus surface. However, the calculated threshold energy for the reaction seems too high whereas the threshold on the Porter--Karplus potential seems too low. These dynamic attributes are discussed in terms of the two-body potentials between the atom and the molecule

Border-crossing model for the diffusive coarsening of two-dimensional and quasi-two-dimensional wet foams

Science.gov (United States)

Schimming, C. D.; Durian, D. J.

2017-09-01

For dry foams, the transport of gas from small high-pressure bubbles to large low-pressure bubbles is dominated by diffusion across the thin soap films separating neighboring bubbles. For wetter foams, the film areas become smaller as the Plateau borders and vertices inflate with liquid. So-called "border-blocking" models can explain some features of wet-foam coarsening based on the presumption that the inflated borders totally block the gas flux; however, this approximation dramatically fails in the wet or unjamming limit where the bubbles become close-packed spheres and coarsening proceeds even though there are no films. Here, we account for the ever-present border-crossing flux by a new length scale defined by the average gradient of gas concentration inside the borders. We compute that it is proportional to the geometric average of film and border thicknesses, and we verify this scaling by numerical solution of the diffusion equation. We similarly consider transport across inflated vertices and surface Plateau borders in quasi-two-dimensional foams. And we show how the d A /d t =K0(n -6 ) von Neumann law is modified by the appearance of terms that depend on bubble size and shape as well as the concentration gradient length scales. Finally, we use the modified von Neumann law to compute the growth rate of the average bubble area, which is not constant.

A two-dimensional analytical subthreshold behavior model for junctionless dual-material cylindrical surrounding-gate MOSFETs

International Nuclear Information System (INIS)

Li Cong; Zhuang Yi-Qi; Zhang Li; Jin Gang

2014-01-01

A two-dimensional analytical subthreshold behavior model for junctionless dual-material cylindrical surrounding-gate (JLDMCSG) metal-oxide-semiconductor field-effect transistors (MOSFETs) is proposed. It is derived by solving the two-dimensional Poisson's equation in two continuous cylindrical regions with any simplifying assumption. Using this analytical model, the subthreshold characteristics of JLDMCSG MOSFETs are investigated in terms of channel electrostatic potential, horizontal electric field, and subthreshold current. Compared to junctionless single-material cylindrical surrounding-gate MOSFETs, JLDMCSG MOSFETs can effectively suppress short-channel effects and simultaneously improve carrier transport efficiency. It is found that the subthreshold current of JLDMCSG MOSFETs can be significantly reduced by adopting both a thin oxide and thin silicon channel. The accuracy of the analytical model is verified by its good agreement with the three-dimensional numerical simulator ISE TCAD

Spin-orbit coupling and transport in strongly correlated two-dimensional systems

Science.gov (United States)

Huang, Jian; Pfeiffer, L. N.; West, K. W.

2017-05-01

Measuring the magnetoresistance (MR) of ultraclean GaAs two-dimensional holes for a large rs range of 20-50, two striking behaviors in relation to the spin-orbit coupling (SOC) emerge in response to strong electron-electron interaction. First, in exact correspondence to the zero-field metal-to-insulator transition (MIT), the sign of the MR switches from being positive in the metallic regime to being negative in the insulating regime when the carrier density crosses the critical density pc of MIT (rs˜39 ). Second, as the SOC-driven correction Δ ρ to the MR decreases with reducing carrier density (or the in-plane wave vector), it exhibits an upturn in the close proximity just above pc where rs is beyond 30, indicating a substantially enhanced SOC effect. This peculiar behavior echoes with a trend of delocalization long suspected for the SOC-interaction interplay. Meanwhile, for p 40 , in contrast to the common belief that a magnet field enhances Wigner crystallization, the negative MR is likely linked to enhanced interaction.

Dimensional Changes of Fresh Sockets With Reactive Soft Tissue Preservation: A Cone Beam CT Study.

Science.gov (United States)

Crespi, Roberto; Capparé, Paolo; Crespi, Giovanni; Gastaldi, Giorgio; Gherlone, Enrico Felice

2017-06-01

The aim of this study was to assess dimensional changes of the fresh sockets grafted with collagen sheets and maintenance of reactive soft tissue, using cone beam computed tomography (CBCT). Tooth extractions were performed with maximum preservation of the alveolar housing, reactive soft tissue was left into the sockets and collagen sheets filled bone defects. Cone beam computed tomography were performed before and 3 months after extractions. One hundred forty-five teeth, 60 monoradiculars and 85 molars, were extracted. In total, 269 alveoli were evaluated. In Group A, not statistically significant differences were found between monoradiculars, whereas statistically significant differences (P 0.05) for all types of teeth. This study reported an atraumatic tooth extraction, reactive soft tissue left in situ, and grafted collagen sponge may be helpful to reduce fresh socket collapse after extraction procedures.

Resonant spin Hall effect in two dimensional electron gas

Science.gov (United States)

Shen, Shun-Qing

2005-03-01

Remarkable phenomena have been observed in 2DEG over last two decades, most notably, the discovery of integer and fractional quantum Hall effect. The study of spin transport provides a good opportunity to explore spin physics in two-dimensional electron gas (2DEG) with spin-orbit coupling and other interaction. It is already known that the spin-orbit coupling leads to a zero-field spin splitting, and competes with the Zeeman spin splitting if the system is subjected to a magnetic field perpendicular to the plane of 2DEG. The result can be detected as beating of the Shubnikov-de Haas oscillation. Very recently the speaker and his collaborators studied transport properties of a two-dimensional electron system with Rashba spin-orbit coupling in a perpendicular magnetic field. The spin-orbit coupling competes with the Zeeman splitting to generate additional degeneracies between different Landau levels at certain magnetic fields. It is predicted theoretically that this degeneracy, if occurring at the Fermi level, gives rise to a resonant spin Hall conductance, whose height is divergent as 1/T and whose weight is divergent as -lnT at low temperatures. The charge Hall conductance changes by 2e^2/h instead of e^2/h as the magnetic field changes through the resonant point. The speaker will address the resonance condition, symmetries in the spin-orbit coupling, the singularity of magnetic susceptibility, nonlinear electric field effect, the edge effect and the disorder effect due to impurities. This work was supported by the Research Grants Council of Hong Kong under Grant No.: HKU 7088/01P. *S. Q. Shen, M. Ma, X. C. Xie, and F. C. Zhang, Phys. Rev. Lett. 92, 256603 (2004) *S. Q. Shen, Y. J. Bao, M. Ma, X. C. Xie, and F. C. Zhang, cond-mat/0410169

Two-dimensional topological field theories coupled to four-dimensional BF theory

International Nuclear Information System (INIS)

Montesinos, Merced; Perez, Alejandro

2008-01-01

Four-dimensional BF theory admits a natural coupling to extended sources supported on two-dimensional surfaces or string world sheets. Solutions of the theory are in one to one correspondence with solutions of Einstein equations with distributional matter (cosmic strings). We study new (topological field) theories that can be constructed by adding extra degrees of freedom to the two-dimensional world sheet. We show how two-dimensional Yang-Mills degrees of freedom can be added on the world sheet, producing in this way, an interactive (topological) theory of Yang-Mills fields with BF fields in four dimensions. We also show how a world sheet tetrad can be naturally added. As in the previous case the set of solutions of these theories are contained in the set of solutions of Einstein's equations if one allows distributional matter supported on two-dimensional surfaces. These theories are argued to be exactly quantizable. In the context of quantum gravity, one important motivation to study these models is to explore the possibility of constructing a background-independent quantum field theory where local degrees of freedom at low energies arise from global topological (world sheet) degrees of freedom at the fundamental level

The two-dimensional thiophosphate CsCrP2S7

Directory of Open Access Journals (Sweden)

Kyounghee Kim

2010-09-01

Full Text Available The quaternary title compound, caesium chromium(III heptathiodiphosphate(V, CsCrP2S7, has been synthesized using the reactive halide flux method. It is isotypic with other AMP2S7 (A = alkali metal; M = Cr, V or In structures and consists of two-dimensional ∞2[CrP2S7]− layers extending parallel to (001 which are separated from each other by Cs+ ions (symmetry 2. The layer is built up from slightly distorted octahedral [CrS6] units (symmetry 2 and bent [P2S7] units consisting of two corner-sharing [PS4] tetrahedra. The [CrS6] octahedra share two edges and two corners with the [PS4] tetrahedra. There are only van der Waals interactions present between the layers. The Cs+ ions are located in this van der Waals gap and stabilize the structure through weak ionic interactions. The classical charge balance of the title compound can be expressed as [Cs+][Cr3+][P5+]2[S2−]7.

Two-Dimensional Tellurene as Excellent Thermoelectric Material

KAUST Repository

Sharma, Sitansh

2018-04-20

We study the thermoelectric properties of two-dimensional tellurene by first-principles calculations and semiclassical Boltzmann transport theory. The HSE06 hybrid functional results in a moderate direct band gap of 1.48 eV at the Γ point. A high room temperature Seebeck coefficient (Sxx = 0.38 mV/K, Syy = 0.36 mV/K) is combined with anisotropic lattice thermal conductivity (κxxl = 0.43 W/m K, κyyl = 1.29 W/m K). Phonon band structures demonstrate a key role of optical phonons in the record low thermal conductivity that leads to excellent thermoelectric performance of tellurene. At room temperature and moderate hole doping of 1.2 × 10–11 cm–2, for example, a figure of merit of ZTxx = 0.8 is achieved.

Reversed thermo-switchable molecular sieving membranes composed of two-dimensional metal-organic nanosheets for gas separation

Science.gov (United States)

Wang, Xuerui; Chi, Chenglong; Zhang, Kang; Qian, Yuhong; Gupta, Krishna M.; Kang, Zixi; Jiang, Jianwen; Zhao, Dan

2017-02-01

It is highly desirable to reduce the membrane thickness in order to maximize the throughput and break the trade-off limitation for membrane-based gas separation. Two-dimensional membranes composed of atomic-thick graphene or graphene oxide nanosheets have gas transport pathways that are at least three orders of magnitude higher than the membrane thickness, leading to reduced gas permeation flux and impaired separation throughput. Here we present nm-thick molecular sieving membranes composed of porous two-dimensional metal-organic nanosheets. These membranes possess pore openings parallel to gas concentration gradient allowing high gas permeation flux and high selectivity, which are proven by both experiment and molecular dynamics simulation. Furthermore, the gas transport pathways of these membranes exhibit a reversed thermo-switchable feature, which is attributed to the molecular flexibility of the building metal-organic nanosheets.

Turbulent equipartitions in two dimensional drift convection

International Nuclear Information System (INIS)

Isichenko, M.B.; Yankov, V.V.

1995-01-01

Unlike the thermodynamic equipartition of energy in conservative systems, turbulent equipartitions (TEP) describe strongly non-equilibrium systems such as turbulent plasmas. In turbulent systems, energy is no longer a good invariant, but one can utilize the conservation of other quantities, such as adiabatic invariants, frozen-in magnetic flux, entropy, or combination thereof, in order to derive new, turbulent quasi-equilibria. These TEP equilibria assume various forms, but in general they sustain spatially inhomogeneous distributions of the usual thermodynamic quantities such as density or temperature. This mechanism explains the effects of particle and energy pinch in tokamaks. The analysis of the relaxed states caused by turbulent mixing is based on the existence of Lagrangian invariants (quantities constant along fluid-particle or other orbits). A turbulent equipartition corresponds to the spatially uniform distribution of relevant Lagrangian invariants. The existence of such turbulent equilibria is demonstrated in the simple model of two dimensional electrostatically turbulent plasma in an inhomogeneous magnetic field. The turbulence is prescribed, and the turbulent transport is assumed to be much stronger than the classical collisional transport. The simplicity of the model makes it possible to derive the equations describing the relaxation to the TEP state in several limits

One and two-dimensional electrophoresis of fast axonally-transported proteins in rat nerves following acrylamide and 2,5-hexanedione exposure

International Nuclear Information System (INIS)

Sickles, D.W.

1990-01-01

Transient and repeated deficiencies in protein delivery to the axon are observed following injections of acrylamide (ACR) and 2,5-hexanedione (2,5-HD) (Sickles DW, Neurotoxicology 10: 91;103, 1989; Neurosci Abstr 14:1219, 1988). We have furthered these studies by measuring the effects of single 50 mg/kg ACR and 4 nmole/kg 2,5-HD injections on the quantity of select fast-transported proteins. Proteins were radiolabelled with 3H-leucine injections of the DRG; 1 and 2 dimensional gels were used for separation of the sciatic nerve (9-45mm distal to the ganglion) homogenates. Scintillation counting demonstrated that transport of all proteins studied were affected by both toxicants. Some variation in effect was observed; a direct correlation between molecular weight (r=0.71) and original quantity of radiolabel (r=0.80) with the percent reduction in transport was observed. Some apparent increases in transport of certain proteins were observed on the 2D gels; but this may indicate a change in the isoelectric points of these transported proteins

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

Reactive transport simulations of the evolution of a cementitious repository in clay-rich host rocks

Science.gov (United States)

Kosakowski, Georg; Berner, Urs; Kulik, Dmitrii A.

2010-05-01

In Switzerland, the deep geological disposal in clay-rich rocks is foreseen not only for high-level radioactive waste, but also for intermediate-level (ILW) and low-level (LLW) radioactive waste. Typically, ILW and LLW repositories contain huge amounts of cementitious materials used for waste conditioning, confinement, and as backfill for the emplacement caverns. We are investigating the interactions of such a repository with the surrounding clay rocks and with other clay-rich materials such as sand/bentonite mixtures that are foreseen for backfilling the access tunnels. With the help of a numerical reactive transport model, we are comparing the evolution of cement/clay interfaces for different geochemical and transport conditions. In this work, the reactive transport of chemical components is simulated with the multi-component reactive transport code OpenGeoSys-GEM. It employs the sequential non-iterative approach to couple the mass transport code OpenGeoSys (http://www.ufz.de/index.php?en=18345) with the GEMIPM2K (http://gems.web.psi.ch/) code for thermodynamic modeling of aquatic geochemical systems which is using the Gibbs Energy Minimization (GEM) method. Details regarding code development and verification can be found in Shao et al. (2009). The mineral composition and the pore solution of a CEM I 52.5 N HTS hydrated cement as described by Lothenbach & Wieland (2006) are used as an initial state of the cement compartment. The setup is based on the most recent CEMDATA07 thermodynamic database which includes several ideal solid solutions for hydrated cement minerals and is consistent with the Nagra/PSI thermodynamic database 01/01. The smectite/montmorillonite model includes cation exchange processes and amphotheric≡SOH sites and was calibrated on the basis of data by Bradbury & Baeyens (2002). In other reactive transport codes based on the Law of Mass Action (LMA) for solving geochemical equilibria, cation exchange processes are usually calculated assuming

Beginning Introductory Physics with Two-Dimensional Motion

Science.gov (United States)

Huggins, Elisha

2009-01-01

During the session on "Introductory College Physics Textbooks" at the 2007 Summer Meeting of the AAPT, there was a brief discussion about whether introductory physics should begin with one-dimensional motion or two-dimensional motion. Here we present the case that by starting with two-dimensional motion, we are able to introduce a considerable…

Two-dimensional thermofield bosonization

International Nuclear Information System (INIS)

Amaral, R.L.P.G.; Belvedere, L.V.; Rothe, K.D.

2005-01-01

The main objective of this paper was to obtain an operator realization for the bosonization of fermions in 1 + 1 dimensions, at finite, non-zero temperature T. This is achieved in the framework of the real-time formalism of Thermofield Dynamics. Formally, the results parallel those of the T = 0 case. The well-known two-dimensional Fermion-Boson correspondences at zero temperature are shown to hold also at finite temperature. To emphasize the usefulness of the operator realization for handling a large class of two-dimensional quantum field-theoretic problems, we contrast this global approach with the cumbersome calculation of the fermion-current two-point function in the imaginary-time formalism and real-time formalisms. The calculations also illustrate the very different ways in which the transmutation from Fermi-Dirac to Bose-Einstein statistics is realized

Plasma kinetics of Ar/O{sub 2} magnetron discharge by two-dimensional multifluid modeling

Energy Technology Data Exchange (ETDEWEB)

Costin, C.; Minea, T. M.; Popa, G.; Gousset, G. [LPGP, UMR 8578, CNRS-Paris-Sud XI University, Bat. 210, Orsay Cedex 91405, France and Faculty of Physics, Al. I. Cuza University, 11 Carol I Blvd., Iasi 700506 (Romania); LPGP, UMR 8578, CNRS-Paris-Sud XI University, Bat. 210, Orsay Cedex 91405 (France); Faculty of Physics, Al. I. Cuza University, 11 Carol I Blvd., Iasi 700506 (Romania); LPGP, UMR 8578, CNRS-Paris-Sud XI University, Bat. 210, Orsay Cedex 91405 (France)

2010-03-15

Multifluid two-dimensional model was developed to describe the plasma kinetics of the direct current Ar/O{sub 2} magnetron, coupling two modules: charged particles and neutrals. The first module deals with three positive ions - Ar{sup +}, O{sub 2}{sup +}, and O{sup +} - and two negative species - e{sup -} and O{sup -} - treated by the moments of Boltzmann's equation. The second one follows seven neutral species (Ar, O{sub 2}, O, O{sub 3}, and related metastables) by the multicomponent diffusion technique. The two modules are self-consistently coupled by the mass conservation and kinetic coefficients taking into account more than 100 volume reactions. The steady state is obtained when the overall convergence is achieved. Calculations for 10%O{sub 2} in Ar/O{sub 2} mixture at 2.67 and 4 Pa show that the oxygen excited species are mainly created by electron collisions in the negative glow of the discharge. Decreasing the pressure down to 0.67 Pa, the model reveals the nonlocal behavior of the reactive species. The density gradient of O{sub 2} ground state is reversed with respect to all gradients of the other reactive species, since the latter ones originate from the molecular ground state of oxygen. It is also found that the wall reactions drastically modify the space gradient of neutral reactive species, at least as much as the pressure, even if the discharge operates in compound mode.

Two-dimensional x-ray diffraction

CERN Document Server

He, Bob B

2009-01-01

Written by one of the pioneers of 2D X-Ray Diffraction, this useful guide covers the fundamentals, experimental methods and applications of two-dimensional x-ray diffraction, including geometry convention, x-ray source and optics, two-dimensional detectors, diffraction data interpretation, and configurations for various applications, such as phase identification, texture, stress, microstructure analysis, crystallinity, thin film analysis and combinatorial screening. Experimental examples in materials research, pharmaceuticals, and forensics are also given. This presents a key resource to resea

Multiphase Reactive Transport and Platelet Ice Accretion in the Sea Ice of McMurdo Sound, Antarctica

Science.gov (United States)

Buffo, J. J.; Schmidt, B. E.; Huber, C.

2018-01-01

Sea ice seasonally to interannually forms a thermal, chemical, and physical boundary between the atmosphere and hydrosphere over tens of millions of square kilometers of ocean. Its presence affects both local and global climate and ocean dynamics, ice shelf processes, and biological communities. Accurate incorporation of sea ice growth and decay, and its associated thermal and physiochemical processes, is underrepresented in large-scale models due to the complex physics that dictate oceanic ice formation and evolution. Two phenomena complicate sea ice simulation, particularly in the Antarctic: the multiphase physics of reactive transport brought about by the inhomogeneous solidification of seawater, and the buoyancy driven accretion of platelet ice formed by supercooled ice shelf water onto the basal surface of the overlying ice. Here a one-dimensional finite difference model capable of simulating both processes is developed and tested against ice core data. Temperature, salinity, liquid fraction, fluid velocity, total salt content, and ice structure are computed during model runs. The model results agree well with empirical observations and simulations highlight the effect platelet ice accretion has on overall ice thickness and characteristics. Results from sensitivity studies emphasize the need to further constrain sea ice microstructure and the associated physics, particularly permeability-porosity relationships, if a complete model of sea ice evolution is to be obtained. Additionally, implications for terrestrial ice shelves and icy moons in the solar system are discussed.

Interaction-driven versus disorder-driven transport in ultra-dilute GaAs two-dimensional hole systems

Science.gov (United States)

Huang, Jian; Pfeiffer, L. N.; West, K. W.

2012-02-01

It is well-known that the insulating behavior in the two-dimensional metal-to-insulator transition demonstrates a finite temperature conduction via hopping. Recently, however, some very strongly interacting higher purity two-dimensional electron systems at temperatures T->0 demonstrate certain nonactivated insulating behaviors that are absent in more disordered systems. Through measuring in dark the T-dependence of the conductivity of ultra-high quality 2D holes with charge densities down to 7x10^8 cm-2, an approximate power-law behavior is identified. Moreover, for the lowest charge densities, the exponent exhibits a linearly decreasing density-dependence which suggests an interaction-driven nature. Such an electron state is fragile to even a slight increase of disorder which causes a crossover from nonactivated to activated conduction. The non-activated conduction may well be an universal interaction-driven signature of an electron state of strongly correlated (semiquantum) liquid.

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

Study of reactive solutes transport and PAH migration in unsaturated soils

International Nuclear Information System (INIS)

Gujisaite, V.; Simonnot, M.O.; Gujisaite, V.; Morel, J.L.; Ouvrard, S.; Simonnot, M.O.; Gaudet, J.P.

2005-01-01

-silty uncontaminated soil or a sand and a model porous medium constituted of sand in which coal tar particles are dispersed. In a second time, column experiments will be carried out with a PAH contaminated soil from a former coking plant and with a multi-polluted industrial soil (PAH, heavy metals) to study PAH migration. For each studied soil, we will also determine the water retention curve in order to find the best operating conditions for our experiments with unsaturated flow. Modelling of solutes transfer in soils is also needed to improve understanding of the fate of contaminants and for risk assessment. However, it is difficult to take into account at the same time flow and interactions in models. Different models and numerical codes have been developed for solute transport. We have chosen to use the CXTFIT code, in order to model our results. This code allows indeed modelling of reactive solute transport in unsaturated porous media as well as under saturated conditions. It is usually used to estimate solute transport parameters using a nonlinear least-squares parameter optimization method. It may be used to solve the inverse problem by fitting a variety of mathematical solutions of theoretical transport models, based upon the one-dimensional convection-dispersion equation (CDE), to experimental results. The program may also be used to solve the direct or forward problem to determine concentrations as a function of time and/or position. This study at a bench scale will enable us at first to develop a methodology under unsaturated conditions and also to better understand the dominating mechanisms which control PAH transfer and availability in natural soils, especially by quantifying the impact of parameters like soil water content, water flow or the presence of plants. This is a first step before the change of scale (lysimeter). Modelling of the observed processes will also enable us to predict long term fate of PAH in soils

Piezoelectricity in Two-Dimensional Materials

KAUST Repository

Wu, Tao

2015-02-25

Powering up 2D materials: Recent experimental studies confirmed the existence of piezoelectricity - the conversion of mechanical stress into electricity - in two-dimensional single-layer MoS2 nanosheets. The results represent a milestone towards embedding low-dimensional materials into future disruptive technologies. © 2015 Wiley-VCH Verlag GmbH & Co. KGaA.

Observation of Zero-Dimensional States in a One-Dimensional Electron Interferometer

NARCIS (Netherlands)

Wees, B.J. van; Kouwenhoven, L.P.; Harmans, C.J.P.M.; Williamson, J.G.; Timmering, C.E.; Broekaart, M.E.I.; Foxon, C.T.; Harris, J.J.

1989-01-01

We have studied the electron transport in a one-dimensional electron interferometer. It consists of a disk-shaped two-dimensional electron gas, to which quantum point contacts are attached. Discrete zero-dimensional states are formed due to constructive interference of electron waves traveling along

SEMICONDUCTOR DEVICES: Two-dimensional threshold voltage analytical model of DMG strained-silicon-on-insulator MOSFETs

Science.gov (United States)

Jin, Li; Hongxia, Liu; Bin, Li; Lei, Cao; Bo, Yuan

2010-08-01

For the first time, a simple and accurate two-dimensional analytical model for the surface potential variation along the channel in fully depleted dual-material gate strained-Si-on-insulator (DMG SSOI) MOSFETs is developed. We investigate the improved short channel effect (SCE), hot carrier effect (HCE), drain-induced barrier-lowering (DIBL) and carrier transport efficiency for the novel structure MOSFET. The analytical model takes into account the effects of different metal gate lengths, work functions, the drain bias and Ge mole fraction in the relaxed SiGe buffer. The surface potential in the channel region exhibits a step potential, which can suppress SCE, HCE and DIBL. Also, strained-Si and SOI structure can improve the carrier transport efficiency, with strained-Si being particularly effective. Further, the threshold voltage model correctly predicts a “rollup" in threshold voltage with decreasing channel length ratios or Ge mole fraction in the relaxed SiGe buffer. The validity of the two-dimensional analytical model is verified using numerical simulations.

An Experimental Study on Solute Transport in One-Dimensional Clay Soil Columns

Directory of Open Access Journals (Sweden)

Muhammad Zaheer

2017-01-01

Full Text Available Solute transport in low-permeability media such as clay has not been studied carefully up to present, and we are often unclear what the proper governing law is for describing the transport process in such media. In this study, we composed and analyzed the breakthrough curve (BTC data and the development of leaching in one-dimensional solute transport experiments in low-permeability homogeneous and saturated media at small scale, to identify key parameters controlling the transport process. Sodium chloride (NaCl was chosen to be the tracer. A number of tracer tests were conducted to inspect the transport process under different conditions. The observed velocity-time behavior for different columns indicated the decline of soil permeability when switching from tracer introducing to tracer flushing. The modeling approaches considered were the Advection-Dispersion Equation (ADE, Two-Region Model (TRM, Continuous Time Random Walk (CTRW, and Fractional Advection-Dispersion Equation (FADE. It was found that all the models can fit the transport process very well; however, ADE and TRM were somewhat unable to characterize the transport behavior in leaching. The CTRW and FADE models were better in capturing the full evaluation of tracer-breakthrough curve and late-time tailing in leaching.

Two-dimensional confinement of heavy fermions

International Nuclear Information System (INIS)

Shishido, Hiroaki; Shibauchi, Takasada; Matsuda, Yuji; Terashima, Takahito

2010-01-01

Metallic systems with the strongest electron correlations are realized in certain rare-earth and actinide compounds whose physics are dominated by f-electrons. These materials are known as heavy fermions, so called because the effective mass of the conduction electrons is enhanced via correlation effects up to as much as several hundreds times the free electron mass. To date the electronic structure of all heavy-fermion compounds is essentially three-dimensional. Here we report on the first realization of a two-dimensional heavy-fermion system, where the dimensionality is adjusted in a controllable fashion by fabricating heterostructures using molecular beam epitaxy. The two-dimensional heavy fermion system displays striking deviations from the standard Fermi liquid low-temperature electronic properties. (author)

Polarization and charge-transfer effect on the transport properties in two-dimensional electron gases/LaNiO3 heterostructure

Science.gov (United States)

Chen, M. J.; Ning, X. K.; Wang, Z. J.; Liu, P.; Wang, S. F.; Wang, J. L.; Fu, G. S.; Ma, S.; Liu, W.; Zhang, Z. D.

2018-01-01

The film thickness dependent transport properties of the LaNiO3 (LNO) layer epitaxially grown on LaAlO3/SrTiO3 (LAO) 2-dimensional electronic gas (2DEG) have been investigated. The ultrathin LNO films grown on the 2DEG have a sheet resistance below the values of h/e2 in all temperature ranges. The electron density is enhanced by more than one order of magnitude by capping LNO films. X-ray photoelectron spectroscopy shows that the interface undergoes unambiguous charge transfer and electronic reconstruction, leading to modulation doping of such atomically engineered complex oxide heterointerfaces. The polar-catastrophe of the 2DEG is directly linked to the electronic structure and transport properties of the LNO. The transport properties can be well modulated by the thickness of the LAO in the 2DEG, and the data can be well fitted with the polar-catastrophe scenario. These results suggest a general approach to tunable functional films in oxide heterostructures with the 2DEG.

Transport of secondary electrons and reactive species in ion tracks

Science.gov (United States)

Surdutovich, Eugene; Solov'yov, Andrey V.

2015-08-01

The transport of reactive species brought about by ions traversing tissue-like medium is analysed analytically. Secondary electrons ejected by ions are capable of ionizing other molecules; the transport of these generations of electrons is studied using the random walk approximation until these electrons remain ballistic. Then, the distribution of solvated electrons produced as a result of interaction of low-energy electrons with water molecules is obtained. The radial distribution of energy loss by ions and secondary electrons to the medium yields the initial radial dose distribution, which can be used as initial conditions for the predicted shock waves. The formation, diffusion, and chemical evolution of hydroxyl radicals in liquid water are studied as well. COST Action Nano-IBCT: Nano-scale Processes Behind Ion-Beam Cancer Therapy.

High order discrete ordinates transport in two dimensions

International Nuclear Information System (INIS)

Arkuszewski, J.J.

1980-01-01

A two-dimensional neutron transport equation in (x,y) geometry is solved by the subdomain version of the weighted residual method. The weight functions are chosen to be characteristic functions of computational boxes (subdomains). In the case of bilinear interpolant the conventional diamond relations are obtained, while the quadratic one produces generalized diamond relations containing first derivatives of the solution. The balance equation remains the same. The derivation yields also additional relations for extrapolating boundary values of derivatives and leaves the room for supplementing the interpolant with specially curtailed higher order polynomials. The method requires only slight modifications in inner iteration process used by conventional discrete ordinates programs, and has been introduced as an option into the program DOT2. The paper contains comparisons of the proposed method with conventional one based on calculations of IAEA-CRP transport theory benchmarks. (author)

Two-dimensional topological photonics

Science.gov (United States)

Khanikaev, Alexander B.; Shvets, Gennady

2017-12-01

Originating from the studies of two-dimensional condensed-matter states, the concept of topological order has recently been expanded to other fields of physics and engineering, particularly optics and photonics. Topological photonic structures have already overturned some of the traditional views on wave propagation and manipulation. The application of topological concepts to guided wave propagation has enabled novel photonic devices, such as reflection-free sharply bent waveguides, robust delay lines, spin-polarized switches and non-reciprocal devices. Discrete degrees of freedom, widely used in condensed-matter physics, such as spin and valley, are now entering the realm of photonics. In this Review, we summarize the latest advances in this highly dynamic field, with special emphasis on the experimental work on two-dimensional photonic topological structures.

Structures of two-dimensional three-body systems

International Nuclear Information System (INIS)

Ruan, W.Y.; Liu, Y.Y.; Bao, C.G.

1996-01-01

Features of the structure of L = 0 states of a two-dimensional three-body model system have been investigated. Three types of permutation symmetry of the spatial part, namely symmetric, antisymmetric, and mixed, have been considered. A comparison has been made between the two-dimensional system and the corresponding three-dimensional one. The effect of symmetry on microscopic structures is emphasized. (author)

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.

A fast semi-discrete Kansa method to solve the two-dimensional spatiotemporal fractional diffusion equation

Science.gov (United States)

Sun, HongGuang; Liu, Xiaoting; Zhang, Yong; Pang, Guofei; Garrard, Rhiannon

2017-09-01

Fractional-order diffusion equations (FDEs) extend classical diffusion equations by quantifying anomalous diffusion frequently observed in heterogeneous media. Real-world diffusion can be multi-dimensional, requiring efficient numerical solvers that can handle long-term memory embedded in mass transport. To address this challenge, a semi-discrete Kansa method is developed to approximate the two-dimensional spatiotemporal FDE, where the Kansa approach first discretizes the FDE, then the Gauss-Jacobi quadrature rule solves the corresponding matrix, and finally the Mittag-Leffler function provides an analytical solution for the resultant time-fractional ordinary differential equation. Numerical experiments are then conducted to check how the accuracy and convergence rate of the numerical solution are affected by the distribution mode and number of spatial discretization nodes. Applications further show that the numerical method can efficiently solve two-dimensional spatiotemporal FDE models with either a continuous or discrete mixing measure. Hence this study provides an efficient and fast computational method for modeling super-diffusive, sub-diffusive, and mixed diffusive processes in large, two-dimensional domains with irregular shapes.

Two Step Synthesis of a Non-symmetric Acetylcholinesterase Reactivator

Directory of Open Access Journals (Sweden)

Vit Koleckar

2007-08-01

Full Text Available The newly developed and very promising acetylcholinesterase reactivator (E-1- (2-hydroxyiminomethylpyridinium-4-(4-hydroxyiminomethylpyridinium-but-2-ene dibromide was prepared using two different pathways via a two-step synthesis involving the appropriate (E-1-(4-bromobut-2-enyl-2- or 4-hydroxyiminomethyl-pyridinium bromides. Afterwards, purities and yields of the desired product prepared by both routes were compared. Finally, its potency to reactivate several nerve agent-inhibited acetylcholinesterases was tested.

X-ray imaging device for one-dimensional and two-dimensional radioscopy

International Nuclear Information System (INIS)

1978-01-01

The X-ray imaging device for the selectable one-dimensional or two-dimensional pictures of objects illuminated by X-rays, comprising an X-ray source, an X-ray screen, and an opto-electrical picture development device placed behind the screen, is characterized by an anamorphotic optical system, which is positioned with a one-dimensional illumination between the X-ray screen and the opto-electrical device and that a two-dimensional illumination will be developed, and that in view of the lens system which forms part of the opto-electrical device, there is placed an X-ray screen in a specified beam direction so that a magnified image may be formed by equalisation of the distance between the X-ray screen and the lens system. (G.C.)

Spin-orbit torque in two-dimensional antiferromagnetic topological insulators

KAUST Repository

Ghosh, Sumit; Manchon, Aurelien

2017-01-01

We investigate spin transport in two-dimensional ferromagnetic (FTI) and antiferromagnetic (AFTI) topological insulators. In the presence of an in-plane magnetization AFTI supports zero energy modes, which enables topologically protected edge conduction at low energy. We address the nature of current-driven spin torque in these structures and study the impact of spin-independent disorder. Interestingly, upon strong disorder the spin torque develops an antidamping component (i.e., even upon magnetization reversal) along the edges, which could enable current-driven manipulation of the antiferromagnetic order parameter. This antidamping torque decreases when increasing the system size and when the system enters the trivial insulator regime.

Spin-orbit torque in two-dimensional antiferromagnetic topological insulators

KAUST Repository

Ghosh, Sumit

2017-01-24

We investigate spin transport in two-dimensional ferromagnetic (FTI) and antiferromagnetic (AFTI) topological insulators. In the presence of an in-plane magnetization AFTI supports zero energy modes, which enables topologically protected edge conduction at low energy. We address the nature of current-driven spin torque in these structures and study the impact of spin-independent disorder. Interestingly, upon strong disorder the spin torque develops an antidamping component (i.e., even upon magnetization reversal) along the edges, which could enable current-driven manipulation of the antiferromagnetic order parameter. This antidamping torque decreases when increasing the system size and when the system enters the trivial insulator regime.

Hamiltonian formalism of two-dimensional Vlasov kinetic equation.

Science.gov (United States)

Pavlov, Maxim V

2014-12-08

In this paper, the two-dimensional Benney system describing long wave propagation of a finite depth fluid motion and the multi-dimensional Russo-Smereka kinetic equation describing a bubbly flow are considered. The Hamiltonian approach established by J. Gibbons for the one-dimensional Vlasov kinetic equation is extended to a multi-dimensional case. A local Hamiltonian structure associated with the hydrodynamic lattice of moments derived by D. J. Benney is constructed. A relationship between this hydrodynamic lattice of moments and the two-dimensional Vlasov kinetic equation is found. In the two-dimensional case, a Hamiltonian hydrodynamic lattice for the Russo-Smereka kinetic model is constructed. Simple hydrodynamic reductions are presented.

Novel target design algorithm for two-dimensional optical storage (TwoDOS)

NARCIS (Netherlands)

Huang, Li; Chong, T.C.; Vijaya Kumar, B.V.K.; Kobori, H.

2004-01-01

In this paper we introduce the Hankel transform based channel model of Two-Dimensional Optical Storage (TwoDOS) system. Based on this model, the two-dimensional (2D) minimum mean-square error (MMSE) equalizer has been derived and applied to some simple but common cases. The performance of the 2D

Two-dimensional ferroelectrics

Energy Technology Data Exchange (ETDEWEB)

Blinov, L M; Fridkin, Vladimir M; Palto, Sergei P [A.V. Shubnikov Institute of Crystallography, Russian Academy of Sciences, Moscow, Russian Federaion (Russian Federation); Bune, A V; Dowben, P A; Ducharme, Stephen [Department of Physics and Astronomy, Behlen Laboratory of Physics, Center for Materials Research and Analysis, University of Nebraska-Linkoln, Linkoln, NE (United States)

2000-03-31

The investigation of the finite-size effect in ferroelectric crystals and films has been limited by the experimental conditions. The smallest demonstrated ferroelectric crystals had a diameter of {approx}200 A and the thinnest ferroelectric films were {approx}200 A thick, macroscopic sizes on an atomic scale. Langmuir-Blodgett deposition of films one monolayer at a time has produced high quality ferroelectric films as thin as 10 A, made from polyvinylidene fluoride and its copolymers. These ultrathin films permitted the ultimate investigation of finite-size effects on the atomic thickness scale. Langmuir-Blodgett films also revealed the fundamental two-dimensional character of ferroelectricity in these materials by demonstrating that there is no so-called critical thickness; films as thin as two monolayers (1 nm) are ferroelectric, with a transition temperature near that of the bulk material. The films exhibit all the main properties of ferroelectricity with a first-order ferroelectric-paraelectric phase transition: polarization hysteresis (switching); the jump in spontaneous polarization at the phase transition temperature; thermal hysteresis in the polarization; the increase in the transition temperature with applied field; double hysteresis above the phase transition temperature; and the existence of the ferroelectric critical point. The films also exhibit a new phase transition associated with the two-dimensional layers. (reviews of topical problems)

Modelling the dispersion and transport of reactive pollutants in a deep urban street canyon: Using large-eddy simulation

International Nuclear Information System (INIS)

Zhong, Jian; Cai, Xiao-Ming; Bloss, William James

2015-01-01

This study investigates the dispersion and transport of reactive pollutants in a deep urban street canyon with an aspect ratio of 2 under neutral meteorological conditions using large-eddy simulation. The spatial variation of pollutants is significant due to the existence of two unsteady vortices. The deviation of species abundance from chemical equilibrium for the upper vortex is greater than that for the lower vortex. The interplay of dynamics and chemistry is investigated using two metrics: the photostationary state defect, and the inferred ozone production rate. The latter is found to be negative at all locations within the canyon, pointing to a systematic negative offset to ozone production rates inferred by analogous approaches in environments with incomplete mixing of emissions. This study demonstrates an approach to quantify parameters for a simplified two-box model, which could support traffic management and urban planning strategies and personal exposure assessment. - Highlights: • Large-eddy simulation reproduces two unsteady vortices seen in a lab experiment. • Reactive pollutants in an urban street canyon exhibit significant spatial variation. • O 3 production rate inferred by the NO x -O 3 -steady-state-defect approach is discussed. • Ground level sourced pollutants are largely trapped within the lower vortex. • A method of quantifying parameters of a two-box model is developed. - Reactive pollutants in a deep street canyon exhibit significant spatial variation driven by two unsteady vortices. A method of quantifying parameters of a two-box model is developed

Multiple-canister flow and transport code in 2-dimensional space. MCFT2D: user's manual

International Nuclear Information System (INIS)

Lim, Doo-Hyun

2006-03-01

A two-dimensional numerical code, MCFT2D (Multiple-Canister Flow and Transport code in 2-Dimensional space), has been developed for groundwater flow and radionuclide transport analyses in a water-saturated high-level radioactive waste (HLW) repository with multiple canisters. A multiple-canister configuration and a non-uniform flow field of the host rock are incorporated in the MCFT2D code. Effects of heterogeneous flow field of the host rock on migration of nuclides can be investigated using MCFT2D. The MCFT2D enables to take into account the various degrees of the dependency of canister configuration for nuclide migration in a water-saturated HLW repository, while the dependency was assumed to be either independent or perfectly dependent in previous studies. This report presents features of the MCFT2D code, numerical simulation using MCFT2D code, and graphical representation of the numerical results. (author)

Direct coupling of a genome-scale microbial in silico model and a groundwater reactive transport model

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

Two-dimensional analysis for a scrapeoff and divertor regions with an MHD model

International Nuclear Information System (INIS)

Ueda, Noriaki; Kasai, Masao; Hitoki, Shigehisa

1987-08-01

With a two-dimensional time dependent fluid code for transport processes in the edge plasma in a tokamak, coupled with Monte-Carlo method for neutral gas behavior, preliminary numerical study has been carried out for the FER divertor. Design base data such as energy flux, particle flux and so on which are essentially important to make an divertor design reliable have been obtained. (author)

Three-dimensional analysis of future groundwater flow conditions and contaminant plume transport in the Hanford Site unconfined aquifer system: FY 1996 and 1997 status report

Energy Technology Data Exchange (ETDEWEB)

Cole, C.R.; Wurstner, S.K.; Williams, M.D.; Thorne, P.D.; Bergeron, M.P.

1997-12-01

A three-dimensional numerical model of groundwater flow and transport, based on the Coupled Fluid Energy, and Solute Transport (CFEST) code, was developed for the Hanford Site to support the Hanford Groundwater Project (HGWP), managed by Pacific Northwest National Laboratory. The model was developed to increase the understanding and better forecast the migration of several contaminant plumes being monitored by the HGWP, and to support the Hanford Site Composite Analysis for low-level waste disposal in the 200-Area Plateau. Recent modeling efforts have focused on continued refinement of an initial version of the three-dimensional model developed in 1995 and its application to simulate future transport of selected contaminant plumes in the aquifer system. This version of the model was updated using a more current version of the CFEST code called CFEST96. Prior to conducting simulations of contaminant transport with the three-dimensional model, a previous steady-state, two-dimensional model of the unconfined aquifer system was recalibrated to 1979 water-table conditions with a statistical inverse method implemented in the CFEST-INV computer code. The results of the recalibration were used to refine the three-dimensional conceptual model and to calibrate it with a conceptualization that preserves the two-dimensional hydraulic properties and knowledge of the aquifer`s three-dimensional properties for the same 1979 water-table conditions. The transient behavior of the three-dimensional flow model was also calibrated by adjusting model storage properties (specific yield) until transient water-table predictions approximated observed water-table elevations between 1979 and 1996.

Three-dimensional analysis of future groundwater flow conditions and contaminant plume transport in the Hanford Site unconfined aquifer system: FY 1996 and 1997 status report

International Nuclear Information System (INIS)

Cole, C.R.; Wurstner, S.K.; Williams, M.D.; Thorne, P.D.; Bergeron, M.P.

1997-12-01

A three-dimensional numerical model of groundwater flow and transport, based on the Coupled Fluid Energy, and Solute Transport (CFEST) code, was developed for the Hanford Site to support the Hanford Groundwater Project (HGWP), managed by Pacific Northwest National Laboratory. The model was developed to increase the understanding and better forecast the migration of several contaminant plumes being monitored by the HGWP, and to support the Hanford Site Composite Analysis for low-level waste disposal in the 200-Area Plateau. Recent modeling efforts have focused on continued refinement of an initial version of the three-dimensional model developed in 1995 and its application to simulate future transport of selected contaminant plumes in the aquifer system. This version of the model was updated using a more current version of the CFEST code called CFEST96. Prior to conducting simulations of contaminant transport with the three-dimensional model, a previous steady-state, two-dimensional model of the unconfined aquifer system was recalibrated to 1979 water-table conditions with a statistical inverse method implemented in the CFEST-INV computer code. The results of the recalibration were used to refine the three-dimensional conceptual model and to calibrate it with a conceptualization that preserves the two-dimensional hydraulic properties and knowledge of the aquifer's three-dimensional properties for the same 1979 water-table conditions. The transient behavior of the three-dimensional flow model was also calibrated by adjusting model storage properties (specific yield) until transient water-table predictions approximated observed water-table elevations between 1979 and 1996

Two-Dimensional Materials for Sensing: Graphene and Beyond

Directory of Open Access Journals (Sweden)

Seba Sara Varghese

2015-09-01

Full Text Available Two-dimensional materials have attracted great scientific attention due to their unusual and fascinating properties for use in electronics, spintronics, photovoltaics, medicine, composites, etc. Graphene, transition metal dichalcogenides such as MoS2, phosphorene, etc., which belong to the family of two-dimensional materials, have shown great promise for gas sensing applications due to their high surface-to-volume ratio, low noise and sensitivity of electronic properties to the changes in the surroundings. Two-dimensional nanostructured semiconducting metal oxide based gas sensors have also been recognized as successful gas detection devices. This review aims to provide the latest advancements in the field of gas sensors based on various two-dimensional materials with the main focus on sensor performance metrics such as sensitivity, specificity, detection limit, response time, and reversibility. Both experimental and theoretical studies on the gas sensing properties of graphene and other two-dimensional materials beyond graphene are also discussed. The article concludes with the current challenges and future prospects for two-dimensional materials in gas sensor applications.

Two-dimensional silica opens new perspectives

Science.gov (United States)

Büchner, Christin; Heyde, Markus

2017-12-01

In recent years, silica films have emerged as a novel class of two-dimensional (2D) materials. Several groups succeeded in epitaxial growth of ultrathin SiO2 layers using different growth methods and various substrates. The structures consist of tetrahedral [SiO4] building blocks in two mirror symmetrical planes, connected via oxygen bridges. This arrangement is called a silica bilayer as it is the thinnest 2D arrangement with the stoichiometry SiO2 known today. With all bonds saturated within the nano-sheet, the interaction with the substrate is based on van der Waals forces. Complex ring networks are observed, including hexagonal honeycomb lattices, point defects and domain boundaries, as well as amorphous domains. The network structures are highly tuneable through variation of the substrate, deposition parameters, cooling procedure, introducing dopants or intercalating small species. The amorphous networks and structural defects were resolved with atomic resolution microscopy and modeled with density functional theory and molecular dynamics. Such data contribute to our understanding of the formation and characteristic motifs of glassy systems. Growth studies and doping with other chemical elements reveal ways to tune ring sizes and defects as well as chemical reactivities. The pristine films have been utilized as molecular sieves and for confining molecules in nanocatalysis. Post growth hydroxylation can be used to tweak the reactivity as well. The electronic properties of silica bilayers are favourable for using silica as insulators in 2D material stacks. Due to the fully saturated atomic structure, the bilayer interacts weakly with the substrate and can be described as quasi-freestanding. Recently, a mm-scale film transfer under structure retention has been demonstrated. The chemical and mechanical stability of silica bilayers is very promising for technological applications in 2D heterostacks. Due to the impact of this bilayer system for glass science

A one-and-a-quarter-dimensional transport code for field-reversed configuration studies: A user's guide for CFRX

International Nuclear Information System (INIS)

Hsiao, Ming-Yuan; Werley, K.A.; Ling, Kuok-Mee.

1988-05-01

A one-and-a-quarter-dimensional transport code, which includes radial as well as some two-dimensional effects for field-reversed configurations, is described. The set of transport equations is transformed to a set of new independent and dependent variables and is solved as a coupled initial-boundary value problem. The code simulation includes both the closed and open field regions. The axial effects incorporated include global axial force balance, axial losses in the open field region, and flux surface averaging over the closed field region. Input, output, and structure of the code are described in detail. A typical example of the code results is also given. 20 refs., 21 figs., 7 tabs

Two-dimensional calculus

CERN Document Server

Osserman, Robert

2011-01-01

The basic component of several-variable calculus, two-dimensional calculus is vital to mastery of the broader field. This extensive treatment of the subject offers the advantage of a thorough integration of linear algebra and materials, which aids readers in the development of geometric intuition. An introductory chapter presents background information on vectors in the plane, plane curves, and functions of two variables. Subsequent chapters address differentiation, transformations, and integration. Each chapter concludes with problem sets, and answers to selected exercises appear at the end o

Transport in low-dimensional mesoscopic systems

Energy Technology Data Exchange (ETDEWEB)

Syzranov, Sergey

2011-05-05

The work is devoted to the physics of graphene-based optoelectronics and arrays of Josephson junctions. The first part deals with transport in a graphene p-n junction irradiated by an electromagnetic field. The photocurrent in such device is calculated analytically and compared to those observed in the recent experiments on graphene photodetectors. It is shown that in a clean effectively one-dimensional junction the photocurrent oscillates as a function of gate voltages due to the interference between electron paths accompanied by the resonant photon absorption. The second part of the thesis is devoted to the construction of a Drude-like theory for the transport of Cooper pairs in weakly disordered Josephson networks and to finding the conductivity and the characteristic temperature of the commencement of strong localization. Also, it is shown that the low-temperature superconductor-insulator transition is necessarily of the first order in all 3D and in most 2D systems.

Phase transitions in two-dimensional systems

International Nuclear Information System (INIS)

Salinas, S.R.A.

1983-01-01

Some experiences are related using synchrotron radiation beams, to characterize solid-liquid (fusion) and commensurate solid-uncommensurate solid transitions in two-dimensional systems. Some ideas involved in the modern theories of two-dimensional fusion are shortly exposed. The systems treated consist of noble gases (Kr,Ar,Xe) adsorbed in the basal plane of graphite and thin films formed by some liquid crystal shells. (L.C.) [pt

Two-Dimensional Resonance Raman Signatures of Vibronic Coherence Transfer in Chemical Reactions.

Science.gov (United States)

Guo, Zhenkun; Molesky, Brian P; Cheshire, Thomas P; Moran, Andrew M

2017-11-02

Two-dimensional resonance Raman (2DRR) spectroscopy has been developed for studies of photochemical reaction mechanisms and structural heterogeneity in condensed phase systems. 2DRR spectroscopy is motivated by knowledge of non-equilibrium effects that cannot be detected with traditional resonance Raman spectroscopy. For example, 2DRR spectra may reveal correlated distributions of reactant and product geometries in systems that undergo chemical reactions on the femtosecond time scale. Structural heterogeneity in an ensemble may also be reflected in the 2D spectroscopic line shapes of both reactive and non-reactive systems. In this chapter, these capabilities of 2DRR spectroscopy are discussed in the context of recent applications to the photodissociation reactions of triiodide. We show that signatures of "vibronic coherence transfer" in the photodissociation process can be targeted with particular 2DRR pulse sequences. Key differences between the signal generation mechanisms for 2DRR and off-resonant 2D Raman spectroscopy techniques are also addressed. Overall, recent experimental developments and applications of the 2DRR method suggest that it will be a valuable tool for elucidating ultrafast chemical reaction mechanisms.

Solute transport with periodic input point source in one-dimensional ...

African Journals Online (AJOL)

JOY

groundwater flow velocity is considered proportional to multiple of temporal function and ζ th ... One-dimensional solute transport through porous media with or without .... solute free. ... the periodic concentration at source of the boundary i.e.,. 0.

A solution of two-dimensional magnetohydrodynamic flow using the finite volume method

Directory of Open Access Journals (Sweden)

Naceur Sonia

2014-01-01

Full Text Available This paper presents the two dimensional numerical modeling of the coupling electromagnetic-hydrodynamic phenomena in a conduction MHD pump using the Finite volume Method. Magnetohydrodynamic problems are, thus, interdisciplinary and coupled, since the effect of the velocity field appears in the magnetic transport equations, and the interaction between the electric current and the magnetic field appears in the momentum transport equations. The resolution of the Maxwell's and Navier Stokes equations is obtained by introducing the magnetic vector potential A, the vorticity z and the stream function y. The flux density, the electromagnetic force, and the velocity are graphically presented. Also, the simulation results agree with those obtained by Ansys Workbench Fluent software.

One-dimensional conduction through supporting electrolytes: two-scale cathodic Debye layer.

Science.gov (United States)

Almog, Yaniv; Yariv, Ehud

2011-10-01

Supporting-electrolyte solutions comprise chemically inert cations and anions, produced by salt dissolution, together with a reactive ionic species that may be consumed and generated on bounding ion-selective surfaces (e.g., electrodes or membranes). Upon application of an external voltage, a Faraday current is thereby established. It is natural to analyze this ternary-system process through a one-dimensional transport problem, employing the thin Debye-layer limit. Using a simple model of ideal ion-selective membranes, we have recently addressed this problem for moderate voltages [Yariv and Almog, Phys. Rev. Lett. 105, 176101 (2010)], predicting currents that scale as a fractional power of Debye thickness. We address herein the complementary problem of moderate currents. We employ matched asymptotic expansions, separately analyzing the two inner thin Debye layers adjacent to the ion-selective surfaces and the outer electroneutral region outside them. A straightforward calculation following comparable singular-perturbation analyses of binary systems is frustrated by the prediction of negative ionic concentrations near the cathode. Accompanying numerical simulations, performed for small values of Debye thickness, indicate a number unconventional features occurring at that region, such as inert-cation concentration amplification and electric-field intensification. The current-voltage correlation data of the electrochemical cell, obtained from compilation of these simulations, does not approach a limit as the Debye thickness vanishes. Resolution of these puzzles reveals a transformation of the asymptotic structure of the cathodic Debye layer. This reflects the emergence of an internal boundary layer, adjacent to the cathode, wherein field and concentration scaling differs from those of the Gouy-Chapman theory. The two-scale feature of the cathodic Debye layer is manifested through a logarithmic voltage scaling with Debye thickness. Accounting for this scaling, the

The theory of critical phenomena in two-dimensional systems

International Nuclear Information System (INIS)

Olvera de la C, M.

1981-01-01

An exposition of the theory of critical phenomena in two-dimensional physical systems is presented. The first six chapters deal with the mean field theory of critical phenomena, scale invariance of the thermodynamic functions, Kadanoff's spin block construction, Wilson's renormalization group treatment of critical phenomena in configuration space, and the two-dimensional Ising model on a triangular lattice. The second part of this work is made of four chapters devoted to the application of the ideas expounded in the first part to the discussion of critical phenomena in superfluid films, two-dimensional crystals and the two-dimensional XY model of magnetic systems. Chapters seven to ten are devoted to the following subjects: analysis of long range order in one, two, and three-dimensional physical systems. Topological defects in the XY model, in superfluid films and in two-dimensional crystals. The Thouless-Kosterlitz iterated mean field theory of the dipole gas. The renormalization group treatment of the XY model, superfluid films and two-dimensional crystal. (author)

SedFoam-2.0: a 3-D two-phase flow numerical model for sediment transport

Directory of Open Access Journals (Sweden)

J. Chauchat

2017-11-01

Full Text Available In this paper, a three-dimensional two-phase flow solver, SedFoam-2.0, is presented for sediment transport applications. The solver is extended from twoPhaseEulerFoam available in the 2.1.0 release of the open-source CFD (computational fluid dynamics toolbox OpenFOAM. In this approach the sediment phase is modeled as a continuum, and constitutive laws have to be prescribed for the sediment stresses. In the proposed solver, two different intergranular stress models are implemented: the kinetic theory of granular flows and the dense granular flow rheology μ(I. For the fluid stress, laminar or turbulent flow regimes can be simulated and three different turbulence models are available for sediment transport: a simple mixing length model (one-dimensional configuration only, a k − ε, and a k − ω model. The numerical implementation is demonstrated on four test cases: sedimentation of suspended particles, laminar bed load, sheet flow, and scour at an apron. These test cases illustrate the capabilities of SedFoam-2.0 to deal with complex turbulent sediment transport problems with different combinations of intergranular stress and turbulence models.

SedFoam-2.0: a 3-D two-phase flow numerical model for sediment transport

Science.gov (United States)

Chauchat, Julien; Cheng, Zhen; Nagel, Tim; Bonamy, Cyrille; Hsu, Tian-Jian

2017-11-01

In this paper, a three-dimensional two-phase flow solver, SedFoam-2.0, is presented for sediment transport applications. The solver is extended from twoPhaseEulerFoam available in the 2.1.0 release of the open-source CFD (computational fluid dynamics) toolbox OpenFOAM. In this approach the sediment phase is modeled as a continuum, and constitutive laws have to be prescribed for the sediment stresses. In the proposed solver, two different intergranular stress models are implemented: the kinetic theory of granular flows and the dense granular flow rheology μ(I). For the fluid stress, laminar or turbulent flow regimes can be simulated and three different turbulence models are available for sediment transport: a simple mixing length model (one-dimensional configuration only), a k - ɛ, and a k - ω model. The numerical implementation is demonstrated on four test cases: sedimentation of suspended particles, laminar bed load, sheet flow, and scour at an apron. These test cases illustrate the capabilities of SedFoam-2.0 to deal with complex turbulent sediment transport problems with different combinations of intergranular stress and turbulence models.