Science.gov

Sample records for kinetics mass transport

  1. Advances in Studies of Electrode Kinetics and Mass Transport in AMTEC Cells (abstract)

    NASA Technical Reports Server (NTRS)

    Williams, R. M.; Jeffries-Nakamura, B.; Ryan, M. A.; Underwood, M. L.; Kisor, A.; O'Connor, D.; Kikkert, S.

    1993-01-01

    Previous work reported from JPL has included characterization of electrode kinetics and alkali atom transport from electrodes including Mo, W, WRh(sub x), WPt(sub x)(Mn), in sodium AMTEC cells and vapor exposure cells, and Mo in potassium vapor exposure cells. These studies were generally performed in cells with small area electrodes (about 1 to 5 cm(sup 2)), and device geometry had little effect on transport. Alkali diffusion coefficients through these electrodes have been characterized, and approximate surface diffusion coefficients derived in cases of activated transport. A basic model of electrode kinetic at the alkali metal vapor/porous metal electrode/alkali beta'-alumina solid electrolyte three phase boundary has been proposed which accounts for electrochemical reaction rates with a collision frequency near the three phase boundary and tunneling from the porous electrode partially covered with adsorbed alkali metal atoms. The small electrode effect in AMTEC cells has been discussed in several papers, but quantitative investigations have described only the overall effect and the important contribution of electrolyte resistance. The quantitative characterization of transport losses in cells with large area electrodes has been limited to simulations of large area electrode effects, or characterization of transport losses from large area electrodes with significant longitudinal temperature gradients. This paper describes new investigations of electrochemical kinetics and transport, particularily with WPt(sub 3.5) electrodes, including the influence of electrode size on the mass transport loss in the AMTEC cell. These electrodes possess excellent sodium transport properties making verification of device limitations on transport much more readily attained.

  2. MASS TRANSPORT EFFECTS ON THE KINETICS OF NITROBENZENE REDUCTION BY IRON METAL. (R827117)

    EPA Science Inventory

    To evaluate the importance of external mass transport on the overall rates of
    contaminant reduction by iron metal (Fe0), we have compared measured
    rates of surface reaction for nitrobenzene (ArNO2) to estimated rates
    of external mass transport...

  3. Ozone-surface interactions: Investigations of mechanisms, kinetics, mass transport, and implications for indoor air quality

    SciTech Connect

    Morrison, Glenn C.

    1999-12-01

    In this dissertation, results are presented of laboratory investigations and mathematical modeling efforts designed to better understand the interactions of ozone with surfaces. In the laboratory, carpet and duct materials were exposed to ozone and measured ozone uptake kinetics and the ozone induced emissions of volatile organic compounds. To understand the results of the experiments, mathematical methods were developed to describe dynamic indoor aldehyde concentrations, mass transport of reactive species to smooth surfaces, the equivalent reaction probability of whole carpet due to the surface reactivity of fibers and carpet backing, and ozone aging of surfaces. Carpets, separated carpet fibers, and separated carpet backing all tended to release aldehydes when exposed to ozone. Secondary emissions were mostly n-nonanal and several other smaller aldehydes. The pattern of emissions suggested that vegetable oils may be precursors for these oxidized emissions. Several possible precursors and experiments in which linseed and tung oils were tested for their secondary emission potential were discussed. Dynamic emission rates of 2-nonenal from a residential carpet may indicate that intermediate species in the oxidation of conjugated olefins can significantly delay aldehyde emissions and act as reservoir for these compounds. The ozone induced emission rate of 2-nonenal, a very odorous compound, can result in odorous indoor concentrations for several years. Surface ozone reactivity is a key parameter in determining the flux of ozone to a surface, is parameterized by the reaction probability, which is simply the probability that an ozone molecule will be irreversibly consumed when it strikes a surface. In laboratory studies of two residential and two commercial carpets, the ozone reaction probability for carpet fibers, carpet backing and the equivalent reaction probability for whole carpet were determined. Typically reaction probability values for these materials were 10

  4. High energy efficiency and high power density proton exchange membrane fuel cells: Electrode kinetics and mass transport

    NASA Technical Reports Server (NTRS)

    Srinivasan, Supramaniam; Velev, Omourtag A.; Parthasathy, Arvind; Manko, David J.; Appleby, A. John

    1991-01-01

    The development of proton exchange membrane (PEM) fuel cell power plants with high energy efficiencies and high power densities is gaining momentum because of the vital need of such high levels of performance for extraterrestrial (space, underwater) and terrestrial (power source for electric vehicles) applications. Since 1987, considerable progress has been made in achieving energy efficiencies of about 60 percent at a current density of 200 mA/sq cm and high power densities (greater than 1 W/sq cm) in PEM fuel cells with high (4 mg/sq cm) or low (0.4 mg/sq cm) platinum loadings in electrodes. The following areas are discussed: (1) methods to obtain these high levels of performance with low Pt loading electrodes - by proton conductor impregnation into electrodes, localization of Pt near front surface; (2) a novel microelectrode technique which yields electrode kinetic parameters for oxygen reduction and mass transport parameters; (3) demonstration of lack of water transport from anode to cathode; (4) modeling analysis of PEM fuel cell for comparison with experimental results and predicting further improvements in performance; and (5) recommendations of needed research and development for achieving the above goals.

  5. Comparison of structural, thermodynamic, kinetic and mass transport properties of Mg(2+) ion models commonly used in biomolecular simulations.

    PubMed

    Panteva, Maria T; Giambaşu, George M; York, Darrin M

    2015-05-15

    The prevalence of Mg(2+) ions in biology and their essential role in nucleic acid structure and function has motivated the development of various Mg(2+) ion models for use in molecular simulations. Currently, the most widely used models in biomolecular simulations represent a nonbonded metal ion as an ion-centered point charge surrounded by a nonelectrostatic pairwise potential that takes into account dispersion interactions and exchange effects that give rise to the ion's excluded volume. One strategy toward developing improved models for biomolecular simulations is to first identify a Mg(2+) model that is consistent with the simulation force fields that closely reproduces a range of properties in aqueous solution, and then, in a second step, balance the ion-water and ion-solute interactions by tuning parameters in a pairwise fashion where necessary. The present work addresses the first step in which we compare 17 different nonbonded single-site Mg(2+) ion models with respect to their ability to simultaneously reproduce structural, thermodynamic, kinetic and mass transport properties in aqueous solution. None of the models based on a 12-6 nonelectrostatic nonbonded potential was able to reproduce the experimental radial distribution function, solvation free energy, exchange barrier and diffusion constant. The models based on a 12-6-4 potential offered improvement, and one model in particular, in conjunction with the SPC/E water model, performed exceptionally well for all properties. The results reported here establish useful benchmark calculations for Mg(2+) ion models that provide insight into the origin of the behavior in aqueous solution, and may aid in the development of next-generation models that target specific binding sites in biomolecules. PMID:25736394

  6. Comparison of structural, thermodynamic, kinetic and mass transport properties of Mg2+ ion models commonly used in biomolecular simulations

    PubMed Central

    Panteva, Maria T.; GiambaȈsu, George M.; York, Darrin M.

    2015-01-01

    The prevalence of Mg2+ ions in biology and their essential role in nucleic acid structure and function has motivated the development of various Mg2+ ion models for use in molecular simulations. Currently the most widely used models in biomolecular simulations represent a non-bonded metal ion as an ion-centered point charge surrounded by a non-electrostatic pairwise potential that takes into account dispersion interactions and exchange effects that give rise to the ion's excluded volume. One strategy toward developing improved models for biomolecular simulations is to first identify a Mg2+ model that is consistent with the simulation force fields that closely reproduces a range of properties in aqueous solution, and then, in a second step, balance the ion-water and ion-solute interactions by tuning parameters in a pairwise fashion where necessary. The present work addresses the first step in which we compare 17 different non-bonded single-site Mg2+ ion models with respect to their ability to simultaneously reproduce structural, thermodynamic, kinetic and mass transport properties in aqueous solution. None of the models based on a 12-6 non-electrostatic non-bonded potential was able to reproduce the experimental radial distribution function, solvation free energy, exchange barrier and diffusion constant. The models based on a 12-6-4 potential offered improvement, and one model in particular, in conjunction with the SPC/E water model, performed exceptionally well for all properties. The results reported here establish useful benchmark calculations for Mg2+ ion models that provide insight into the origin of the behavior in aqueous solution, and may aid in the development of next-generation models that target specific binding sites in biomolecules. PMID:25736394

  7. Pressure dependence of the oxygen reduction reaction at the platinum microelectrode/nafion interface - Electrode kinetics and mass transport

    NASA Technical Reports Server (NTRS)

    Parthasarathy, Arvind; Srinivasan, Supramaniam; Appleby, A. J.; Martin, Charles R.

    1992-01-01

    The investigation of oxygen reduction kinetics at the platinum/Nafion interface is of great importance in the advancement of proton-exchange-membrane (PEM) fuel-cell technology. This study focuses on the dependence of the oxygen reduction kinetics on oxygen pressure. Conventional Tafel analysis of the data shows that the reaction order with respect to oxygen is unity at both high and low current densities. Chronoamperometric measurements of the transport parameters for oxygen in Nafion show that oxygen dissolution follows Henry's isotherm. The diffusion coefficient of oxygen is invariant with pressure; however, the diffusion coefficient for oxygen is lower when air is used as the equilibrating gas as compared to when oxygen is used for equilibration. These results are of value in understanding the influence of O2 partial pressure on the performance of PEM fuel cells and also in elucidating the mechanism of oxygen reduction at the platinum/Nafion interface.

  8. Mass Conservation and Chemical Kinetics.

    ERIC Educational Resources Information Center

    Barbara, Thomas M.; Corio, P. L.

    1980-01-01

    Presents a method for obtaining all mass conservation conditions implied by a given mechanism in which the conditions are used to simplify integration of the rate equations and to derive stoichiometric relations. Discusses possibilities of faulty inference of kinetic information from a given stoichiometry. (CS)

  9. A high-fidelity multiphysics model for the new solid oxide iron-air redox battery. part I: Bridging mass transport and charge transfer with redox cycle kinetics

    NASA Astrophysics Data System (ADS)

    Jin, Xinfang; Zhao, Xuan; Huang, Kevin

    2015-04-01

    A high-fidelity two-dimensional axial symmetrical multi-physics model is described in this paper as an effort to simulate the cycle performance of a recently discovered solid oxide metal-air redox battery (SOMARB). The model collectively considers mass transport, charge transfer and chemical redox cycle kinetics occurring across the components of the battery, and is validated by experimental data obtained from independent research. In particular, the redox kinetics at the energy storage unit is well represented by Johnson-Mehl-Avrami-Kolmogorov (JMAK) and Shrinking Core models. The results explicitly show that the reduction of Fe3O4 during the charging cycle limits the overall performance. Distributions of electrode potential, overpotential, Nernst potential, and H2/H2O-concentration across various components of the battery are also systematically investigated.

  10. A high-fidelity multiphysics model for the new solid oxide iron-air redox battery part I: Bridging mass transport and charge transfer with redox cycle kinetics

    SciTech Connect

    Jin, XF; Zhao, X; Huang, K

    2015-04-15

    A high-fidelity two-dimensional axial symmetrical multi-physics model is described in this paper as an effort to simulate the cycle performance of a recently discovered solid oxide metal-air redox battery (SOMARB). The model collectively considers mass transport, charge transfer and chemical redox cycle kinetics occurring across the components of the battery, and is validated by experimental data obtained from independent research. In particular, the redox kinetics at the energy storage unit is well represented by Johnson-Mehl-Avrami-Kolmogorov (JIVIAK) and Shrinking Core models. The results explicitly show that the reduction of Fe3O4 during the charging cycle limits the overall performance. Distributions of electrode potential, overpotential, Nernst potential, and H-2/H2O-concentration across various components of the battery are also systematically investigated. (C) 2015 Elsevier B.V. All rights reserved.

  11. Subcontinuum mass transport of hydrocarbons in nanoporous media and long-time kinetics of recovery from unconventional reservoirs

    NASA Astrophysics Data System (ADS)

    Bocquet, Lyderic

    2015-11-01

    In this talk I will discuss the transport of hydrocarbons across nanoporous media and analyze how this transport impacts at larger scales the long-time kinetics of hydrocarbon recovery from unconventional reservoirs (the so-called shale gas). First I will establish, using molecular simulation and statistical mechanics, that the continuum description - the so-called Darcy law - fails to predict transport within a nanoscale organic matrix. The non-Darcy behavior arises from the strong adsorption of the alkanes in the nanoporous material and the breakdown of hydrodynamics at the nanoscale, which contradicts the assumption of viscous flow. Despite this complexity, all permeances collapse on a master curve with an unexpected dependence on alkane length, which can be described theoretically by a scaling law for the permeance. Then I will show that alkane recovery from such nanoporous reservoirs is dynamically retarded due to interfacial effects occuring at the material's interface. This occurs especially in the hydraulic fracking situation in which water is used to open fractures to reach the hydrocarbon reservoirs. Despite the pressure gradient used to trigger desorption, the alkanes remain trapped for long times until water desorbs from the external surface. The free energy barrier can be predicted in terms of an effective contact angle on the composite nanoporous surface. Using a statistical description of the alkane recovery, I will then demonstrate that this retarded dynamics leads to an overall slow - algebraic - decay of the hydrocarbon flux. Such a behavior is consistent with algebraic decays of shale gas flux from various wells reported in the literature. This work was performed in collaboration with B. Coasne, K. Falk, T. Lee, R. Pellenq and F. Ulm, at the UMI CNRS-MIT, Massachusetts Institute of Technology, Cambridge, USA.

  12. Bioreactor Mass Transport Studies

    NASA Technical Reports Server (NTRS)

    Kleis, Stanley J.; Begley, Cynthia M.

    1997-01-01

    The objectives of the proposed research efforts were to develop both a simulation tool and a series of experiments to provide a quantitative assessment of mass transport in the NASA rotating wall perfused vessel (RWPV) bioreactor to be flown on EDU#2. This effort consisted of a literature review of bioreactor mass transport studies, the extension of an existing scalar transport computer simulation to include production and utilization of the scalar, and the evaluation of experimental techniques for determining mass transport in these vessels. Since mass transport at the cell surface is determined primarily by the relative motion of the cell assemblage and the surrounding fluid, a detailed assessment of the relative motion was conducted. Results of the simulations of the motion of spheres in the RWPV under microgravity conditions are compared with flight data from EDU#1 flown on STS-70. The mass transport across the cell membrane depends upon the environment, the cell type, and the biological state of the cell. Results from a literature review of cell requirements of several scalars are presented. As a first approximation, a model with a uniform spatial distribution of utilization or production was developed and results from these simulations are presented. There were two candidate processes considered for the experimental mass transport evaluations. The first was to measure the dissolution rate of solid or gel beads. The second was to measure the induced fluorescence of beads as a stimulant (for example hydrogen peroxide) is infused into the vessel. Either technique would use video taped images of the process for recording the quantitative results. Results of preliminary tests of these techniques are discussed.

  13. Automated transportable mass spectrometer

    NASA Astrophysics Data System (ADS)

    Echo, M. W.

    1981-09-01

    The need was identified for a mass spectrometer (MS) which can be conveniently transported among several facilities for rapid verification of the isotopic composition of special nuclear material. This requirement for a light weight, transportable MS for U and Pu mass analysis was met by deleting the gas chromograph (GC) portions of a Hewlett-Packard Model 5992 Quadrupole GCMS and substituting a vacuum lock sample entry system. A programmable power supply and vacuum gauge were added and circuitry modifications were made to enable use of the supplied software.

  14. Mass Transport within Soils

    SciTech Connect

    McKone, Thomas E.

    2009-03-01

    Contaminants in soil can impact human health and the environment through a complex web of interactions. Soils exist where the atmosphere, hydrosphere, geosphere, and biosphere converge. Soil is the thin outer zone of the earth's crust that supports rooted plants and is the product of climate and living organisms acting on rock. A true soil is a mixture of air, water, mineral, and organic components. The relative proportions of these components determine the value of the soil for agricultural and for other human uses. These proportions also determine, to a large extent, how a substance added to soil is transported and/or transformed within the soil (Spositio, 2004). In mass-balance models, soil compartments play a major role, functioning both as reservoirs and as the principal media for transport among air, vegetation, surface water, deeper soil, and ground water (Mackay, 2001). Quantifying the mass transport of chemicals within soil and between soil and atmosphere is important for understanding the role soil plays in controlling fate, transport, and exposure to multimedia pollutants. Soils are characteristically heterogeneous. A trench dug into soil typically reveals several horizontal layers having different colors and textures. As illustrated in Figure 1, these multiple layers are often divided into three major horizons: (1) the A horizon, which encompasses the root zone and contains a high concentration of organic matter; (2) the B horizon, which is unsaturated, lies below the roots of most plants, and contains a much lower organic carbon content; and (3) the C horizon, which is the unsaturated zone of weathered parent rock consisting of bedrock, alluvial material, glacial material, and/or soil of an earlier geological period. Below these three horizons lies the saturated zone - a zone that encompasses the area below ground surface in which all interconnected openings within the geologic media are completely filled with water. Similarly to the unsaturated zone

  15. Ozone mass transfer and kinetics experiments

    SciTech Connect

    Bollyky, L.J.; Beary, M.M.

    1981-12-01

    Experiments were conducted at the Hanford Site to determine the most efficient pH and temperature levels for the destruction of complexants in Hanford high-level defense waste. These complexants enhance migration of radionuclides in the soil and inhibit the growth of crystals in the evaporator-crystallizer. Ozone mass transfer and kinetics tests have been outlined for the determination of critical mass transfer and kinetics parameters of the ozone-complexant reaction.

  16. Lean body mass estimation by creatinine kinetics.

    PubMed

    Keshaviah, P R; Nolph, K D; Moore, H L; Prowant, B; Emerson, P F; Meyer, M; Twardowski, Z J; Khanna, R; Ponferrada, L; Collins, A

    1994-01-01

    A new technique for estimating lean body mass (LBM) from creatinine kinetics has been developed. It is based on the principle that creatinine production is proportional to LBM and that, in the steady state, creatinine production is equal to the sum of creatinine excretion (urinary and dialytic) and metabolic degradation. This technique was applied to 17 normal subjects, 26 stable, chronic hemodialysis (HD) patients, and 71 stable, chronic peritoneal dialysis (PD) patients. In the HD group, LBM was also determined by bioimpedance in 11 patients and calculated from total body water, measured as the volume of urea distribution of a sterile urea infusion, in 15 patients. In normal subjects and in the PD group, LBM was assessed by creatinine kinetics as well as by bioimpedance, near infrared, and anthropometric techniques. In the HD patients, LBM by creatinine kinetics correlated significantly with LBM from total body water and the bioimpedance technique. There was no statistical difference between the total body water and creatinine kinetics techniques, but the bioimpedance values were systematically higher than those obtained by the kinetic technique. In the PD group and in normal volunteers, LBM values by creatinine kinetics correlated significantly with the other methods but were lower. Forty-seven percent of the HD patients and 66% of the PD patients had significantly lower LBM by creatinine kinetics than expected for their sex and age. Estimation of LBM by creatinine kinetics is proposed as a simple and convenient technique for the routine nutritional assessment of dialysis patients. PMID:8161729

  17. Mass partitioning effects in diffusion transport.

    PubMed

    Kojic, Milos; Milosevic, Miljan; Wu, Suhong; Blanco, Elvin; Ferrari, Mauro; Ziemys, Arturas

    2015-08-28

    Frequent mass exchange takes place in a heterogeneous environment among several phases, where mass partitioning may occur at the interface of phases. Analytical and computational methods for diffusion do not usually incorporate molecule partitioning masking the true picture of mass transport. Here we present a computational finite element methodology to calculate diffusion mass transport with a partitioning phenomenon included and the analysis of the effects of partitioning. Our numerical results showed that partitioning controls equilibrated mass distribution as expected from analytical solutions. The experimental validation of mass release from drug-loaded nanoparticles showed that partitioning might even dominate in some cases with respect to diffusion itself. The analysis of diffusion kinetics in the parameter space of partitioning and diffusivity showed that partitioning is an extremely important parameter in systems, where mass diffusivity is fast and that the concentration of nanoparticles can control payload retention inside nanoparticles. The computational and experimental results suggest that partitioning and physiochemical properties of phases play an important, if not crucial, role in diffusion transport and should be included in the studies of mass transport processes. PMID:26204522

  18. Kinetic transport simulation of energetic particles

    NASA Astrophysics Data System (ADS)

    Sheng, He; Waltz, R. E.

    2016-05-01

    A kinetic transport code (EPtran) is developed for the transport of the energetic particles (EPs). The EPtran code evolves the EP distribution function in radius, energy, and pitch angle phase space (r, E, λ) to steady state with classical slowing down, pitch angle scattering, as well as radial and energy transport of the injected EPs (neutral beam injection (NBI) or fusion alpha). The EPtran code is illustrated by treating the transport of NBI fast ions from high-n ITG/TEM micro-turbulence and EP driven unstable low-n Alfvén eigenmodes (AEs) in a well-studied DIII-D NBI heated discharge with significant AE central core loss. The kinetic transport code results for this discharge are compared with previous study using a simple EP density moment transport code ALPHA (R.E. Waltz and E.M. Bass 2014 Nucl. Fusion 54 104006). The dominant EP-AE transport is treated with a local stiff critical EP density (or equivalent pressure) gradient radial transport model modified to include energy-dependence and the nonlocal effects EP drift orbits. All previous EP transport models assume that the EP velocity space distribution function is not significantly distorted from the classical ‘no transport’ slowing down distribution. Important transport distortions away from the slowing down EP spectrum are illustrated by a focus on the coefficient of convection: EP energy flux divided by the product of EP average energy and EP particle flux.

  19. Transport and Growth Kinetics in Microgravity Protein Crystal Growth

    NASA Technical Reports Server (NTRS)

    Otalora, F.; Garcia-Ruiz, J. M.; Carotenuto, L.; Castagnolo, D.; Novella, M. L.; Chernov, A. A.

    2002-01-01

    The dynamic coupling between mass transport and incorporation of growth units into the surface of a crystal growing from solution in microgravity is used to derive quantitative information on the crystal growth kinetics. To this end, new procedures for experiment preparation, interferometric data processing and model fitting have been developed. The use of experimental data from the bulk diffusive maw transport together with a model for steady state stagnant crystal growth allows the detailed quantitative understanding of the kinetics of both the concentration depletion zone around the crystal and the growth of the crystal interface. The protein crystal used in the experiment is shown to be growing in the mixed kinetic regime (0.2 x 10(exp -6) centimeters per second less than beta R/D less than 0.9 x 10(exp -6) centimeters per second).

  20. Urban Mass Transportation.

    ERIC Educational Resources Information Center

    Mervine, K. E.

    This bibliography is part of a series of Environmental Resource Packets prepared under a grant from EXXON Education Foundation. The most authoritative and accessible references in the urban transportation field are reviewed. The authors, publisher, point of view, level, and summary are given for each reference. The references are categorized…

  1. Mass transport contamination study

    NASA Technical Reports Server (NTRS)

    Robertson, S. J.

    1972-01-01

    A theoretical analysis was performed to determine the effects of outgassing and waste dumping on the contamination field around an orbiting spacecraft. The spacecraft was assumed to be spherical in shape with the mass flow emitting uniformly from the spherical surface at a constant rate and in a D'Lambertian spatial distribution. The outflow of gases were assumed to be neutrally charged and of a single species with a molecular weight characteristic of a composite of the actual species involved in the mass flow. The theoretical analysis showed that, for outgassing only, less than 1.5 percent of the outgas products will return to the Skylab spacecraft as a result of intermolecular collisions. When the total mass flow from the spacecraft, including waste dumps and reaction control motor firings, was considered, it was estimated that about 30 percent will return to the spacecraft.

  2. Modeling anomalous radial transport in kinetic transport codes

    NASA Astrophysics Data System (ADS)

    Bodi, K.; Krasheninnikov, S. I.; Cohen, R. H.; Rognlien, T. D.

    2009-11-01

    Anomalous transport is typically the dominant component of the radial transport in magnetically confined plasmas, where the physical origin of this transport is believed to be plasma turbulence. A model is presented for anomalous transport that can be used in continuum kinetic edge codes like TEMPEST, NEO and the next-generation code being developed by the Edge Simulation Laboratory. The model can also be adapted to particle-based codes. It is demonstrated that the model with a velocity-dependent diffusion and convection terms can match a diagonal gradient-driven transport matrix as found in contemporary fluid codes, but can also include off-diagonal effects. The anomalous transport model is also combined with particle drifts and a particle/energy-conserving Krook collision operator to study possible synergistic effects with neoclassical transport. For the latter study, a velocity-independent anomalous diffusion coefficient is used to mimic the effect of long-wavelength ExB turbulence.

  3. Drift-Kinetic Simulations of Neoclassical Transport

    SciTech Connect

    Belli, E. A.; Candy, J.

    2008-11-01

    We present results from numerical studies of neoclassical transport for multi-species plasmas. The code, NEO, provides a first-principles based calculation of the neoclassical transport coefficients directly from solution of the distribution function by solving a hierarchy of equations derived by expanding the fundamental drift-kinetic equation in powers of {rho}{sub *i}, the ratio of the ion gyroradius to system size. It extends previous studies by including the self-consistent coupling of electrons and multiple ion species and strong toroidal rotation effects. Systematic calculations of the second-order particle and energy fluxes and first-order plasma flows and bootstrap current and comparisons with existing theories are given for multi-species plasmas. The ambipolar relation {sigma}{sub a}z{sub a}{gamma}{sub a} = 0, which can only be maintained with complete cross-species collisional coupling, is confirmed. The effects of plasma shaping are also explored.

  4. Temperature Dependent Kinetics DNA Charge Transport

    NASA Astrophysics Data System (ADS)

    Wohlgamuth, Chris; McWilliams, Marc; Slinker, Jason

    2012-10-01

    Charge transport (CT) through DNA has been extensively studied, and yet the mechanism of this process is still not yet fully understood. Besides the benefits of understanding charge transport through this fundamental molecule, further understanding of this process will elucidate the biological implications of DNA CT and advance sensing technology. Therefore, we have investigated the temperature dependence of DNA CT by measuring the electrochemistry of DNA monolayers modified with a redox-active probe. By using multiplexed electrodes on silicon chips, we compare square wave voltammetry of distinct DNA sequences under identical experimental conditions. We vary the probe length within the well matched DNA duplex in order to investigate distance dependent kinetics. This length dependent study is a necessary step to understanding the dominant mechanism behind DNA CT. Using a model put forth by O'Dea and Osteryoung and applying a nonlinear least squares analysis we are able to determine the charge transfer rates (k), transfer coefficients (α), and the total surface concentration (&*circ;) of the DNA monolayer. Arrhenius like behavior is observed for the multiple probe locations, and the results are viewed in light of and compared to the prominent charge transport mechanisms.

  5. Kinetic Energy Transport and the Amplitude Response of a Cylinder

    NASA Astrophysics Data System (ADS)

    Dong, P.; Wei, T.; Benaroya, H.

    1999-11-01

    The amplitude response of a low mass ratio cylinder has been examined from the perspective of integral kinetic energy tranposrt. This builds upon the work reported previously by Atsavapranee, et al. (1998) The objective of the work was to determine how energy is transferred to/from a cylinder as it vibrates in response to its own vortex shedding. The cylinder in this study was 2.54 cm in diameter and >100 cm long. It was attached at the bottom end by a leaf spring. Spatially and nearly temporally resolved DPIV measurements were used to compute terms in an integral form of the kinetic energy transport equation; this includes the rate of change of kinetic energy, flux terms, and the rate of viscous work done on the control volume boundaries. In this talk, the three different oscillation regimes will be revisited in light of the energy transport data. The modulation of the flow by the cylinder in the lock-in regime can be seen using this energy analysis. Similarly, one can also see how the cylinder's beating response can be understood in terms of energy transfer to/from the fluid.

  6. Kinetics and transport at AMTEC electrodes. I - The interfacial impedance model. [alkali metal thermoelectric converters

    NASA Technical Reports Server (NTRS)

    Williams, R. M.; Loveland, M. E.; Jeffries-Nakamura, B.; Underwood, M. L.; Bankston, C. P.; Leduc, H.; Kummer, J. T.

    1990-01-01

    Mixed mass-transport and kinetic control of sodium ion reduction at porous inert electrodes on sodium beta-double-prime alumina solid electrolyte (BASE) ceramic in a high-temperature electrochemical cell has been observed and modeled. The high ionic conductivity of BASE and the reversibility of the liquid sodium/BASE anodic half-cell led to assignment of potential-dependent (nonohmic) resistances to kinetic and mass-transport processes associated with the porous electrode. The morphology of these electrodes and typical sodium gas pressures are consistent with Knudsen, or free-molecular, flow through the electrode.

  7. Reactive Gas transport in soil: Kinetics versus Local Equilibrium Approach

    NASA Astrophysics Data System (ADS)

    Geistlinger, Helmut; Jia, Ruijan

    2010-05-01

    Gas transport through the unsaturated soil zone was studied using an analytical solution of the gas transport model that is mathematically equivalent to the Two-Region model. The gas transport model includes diffusive and convective gas fluxes, interphase mass transfer between the gas and water phase, and biodegradation. The influence of non-equilibrium phenomena, spatially variable initial conditions, and transient boundary conditions are studied. The objective of this paper is to compare the kinetic approach for interphase mass transfer with the standard local equilibrium approach and to find conditions and time-scales under which the local equilibrium approach is justified. The time-scale of investigation was limited to the day-scale, because this is the relevant scale for understanding gas emission from the soil zone with transient water saturation. For the first time a generalized mass transfer coefficient is proposed that justifies the often used steady-state Thin-Film mass transfer coefficient for small and medium water-saturated aggregates of about 10 mm. The main conclusion from this study is that non-equilibrium mass transfer depends strongly on the temporal and small-scale spatial distribution of water within the unsaturated soil zone. For regions with low water saturation and small water-saturated aggregates (radius about 1 mm) the local equilibrium approach can be used as a first approximation for diffusive gas transport. For higher water saturation and medium radii of water-saturated aggregates (radius about 10 mm) and for convective gas transport, the non-equilibrium effect becomes more and more important if the hydraulic residence time and the Damköhler number decrease. Relative errors can range up to 100% and more. While for medium radii the local equilibrium approach describes the main features both of the spatial concentration profile and the time-dependence of the emission rate, it fails completely for larger aggregates (radius about 100 mm

  8. Chemical Kinetic Modeling of Advanced Transportation Fuels

    SciTech Connect

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

    2009-01-20

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

  9. Determinants of cation transport selectivity: Equilibrium binding and transport kinetics

    PubMed Central

    2015-01-01

    The crystal structures of channels and transporters reveal the chemical nature of ion-binding sites and, thereby, constrain mechanistic models for their transport processes. However, these structures, in and of themselves, do not reveal equilibrium selectivity or transport preferences, which can be discerned only from various functional assays. In this Review, I explore the relationship between cation transport protein structures, equilibrium binding measurements, and ion transport selectivity. The primary focus is on K+-selective channels and nonselective cation channels because they have been extensively studied both functionally and structurally, but the principles discussed are relevant to other transport proteins and molecules. PMID:26078056

  10. Kinetics of Polar Auxin Transport 1

    PubMed Central

    de la Fuente, R. K.; Leopold, A. C.

    1966-01-01

    The movement of auxin in the basipetal and acropetal directions is compared for 4 types of tissue. It is observed that the transport may proceed in either a linear or a non-linear manner with time. The polarity of transport through any given type of tissue increases exponentially with increasing lengths of tissue traversed, suggesting that the polarity of transport is developed as a consequence of the repeated passage through cells. Using the mathematical model of Leopold and Hall, the extent of polarity for individual cells is estimated, and a very small polarity of individual cells is found to be capable of accounting for the marked polarity of whole tissues. It is suggested that transport polarity may be functionally a property of the multicellular structure, being amplified from very small differences in activities at the 2 ends of individual cells. PMID:16656428

  11. Efficient mass transport by optical advection

    NASA Astrophysics Data System (ADS)

    Kajorndejnukul, Veerachart; Sukhov, Sergey; Dogariu, Aristide

    2015-10-01

    Advection is critical for efficient mass transport. For instance, bare diffusion cannot explain the spatial and temporal scales of some of the cellular processes. The regulation of intracellular functions is strongly influenced by the transport of mass at low Reynolds numbers where viscous drag dominates inertia. Mimicking the efficacy and specificity of the cellular machinery has been a long time pursuit and, due to inherent flexibility, optical manipulation is of particular interest. However, optical forces are relatively small and cannot significantly modify diffusion properties. Here we show that the effectiveness of microparticle transport can be dramatically enhanced by recycling the optical energy through an effective optical advection process. We demonstrate theoretically and experimentally that this new advection mechanism permits an efficient control of collective and directional mass transport in colloidal systems. The cooperative long-range interaction between large numbers of particles can be optically manipulated to create complex flow patterns, enabling efficient and tunable transport in microfluidic lab-on-chip platforms.

  12. Kinetic and electromagnetic transport processes in toroidal devices

    SciTech Connect

    Moses, R.W.; Schoenberg, K.F.

    1990-01-01

    A brief review of transport processes in toroidal devices is presented. Particular attention is given to radial transport of power by the Poynting's vector and kinetic electron flow. This work is primarily focused on the Reversed Field Pinch (RFP) which holds the added complexity of a dynamo process that sustains poloidal current in the edge region, where the toroidal field is reversed. The experimental observation of superthermal unidirectional electrons in the plasma edge of ZT-40M and HBTX1C is noted, and the rapid, nonclassical ion heating in RFPs is taken account of. Radial transport parallel to fluctuating magnetic field lines is deemed a likely candidate for both electromagnetic and kinetic energy transport. Two models are discussed and compared. It is concluded that electromagnetic transport using a local Ohm's law best describes nonclassical ion heating, and the transport of kinetic energy by long mean free path electrons best represents the half-Maxwellian of electrons observed in the edge of several RFPs. A nonlocal Ohm's law is essential for the kinetic electron model. 18 refs.

  13. Impact of kinetic mass transfer on free convection in a porous medium

    NASA Astrophysics Data System (ADS)

    Lu, Chunhui; Shi, Liangsheng; Chen, Yiming; Xie, Yueqing; Simmons, Craig T.

    2016-05-01

    We investigate kinetic mass transfer effects on unstable density-driven flow and transport processes by numerical simulations of a modified Elder problem. The first-order dual-domain mass transfer model coupled with a variable-density-flow model is employed to describe transport behavior in porous media. Results show that in comparison to the no-mass-transfer case, a higher degree of instability and more unstable system is developed in the mass transfer case due to the reduced effective porosity and correspondingly a larger Rayleigh number (assuming permeability is independent on the mobile porosity). Given a constant total porosity, the magnitude of capacity ratio (i.e., immobile porosity/mobile porosity) controls the macroscopic plume profile in the mobile domain, while the magnitude of mass transfer timescale (i.e., the reciprocal of the mass transfer rate coefficient) dominates its evolution rate. The magnitude of capacity ratio plays an important role on the mechanism driving the mass flux into the aquifer system. Specifically, for a small capacity ratio, solute loading is dominated by the density-driven transport, while with increasing capacity ratio local mass transfer dominated solute loading may occur at later times. At significantly large times, however, both mechanisms contribute comparably to solute loading. Sherwood Number could be a nonmonotonic function of mass transfer timescale due to complicated interactions of solute between source zone, mobile zone and immobile zone in the top boundary layer, resulting in accordingly a similar behavior of the total mass. The initial assessment provides important insights into unstable density-driven flow and transport in the presence of kinetic mass transfer.

  14. Mass, Momentum and Kinetic Energy of a Relativistic Particle

    ERIC Educational Resources Information Center

    Zanchini, Enzo

    2010-01-01

    A rigorous definition of mass in special relativity, proposed in a recent paper, is recalled and employed to obtain simple and rigorous deductions of the expressions of momentum and kinetic energy for a relativistic particle. The whole logical framework appears as the natural extension of the classical one. Only the first, second and third laws of…

  15. Mass Transport in Global Geophysical Fluids

    NASA Technical Reports Server (NTRS)

    Chao, B. F.

    1999-01-01

    Mass transports occurring in the atmosphere-hydrosphere-solid Earth-core system (the "global geophysical fluids") are important geophysical phenomena. They occur on all temporal and spatial scales. Examples include air mass and ocean circulations, tides, hydrological water redistribution, mantle processes such as post-glacial rebound, earthquakes and tectonic motions, and core geodynamo activities. With only a few exceptions on the Earth surface, the temporal history and spatial pattern of such mass transport are often not amenable to direct observations. Space geodesy techniques, however, have the capability of monitoring certain direct consequences of the mass transport, including Earth's rotation variations, gravitational field variations, and the geocenter motion. These techniques include the very-long-baseline interferometry, satellite laser ranging and Doppler tracking, and the Global Positioning System, all entail global observational networks. While considerable advances have been made in observing and understanding of the dynamics of Earth's rotation, only the lowest-degree gravitational variations have been observed and limited knowledge of geocenter motion obtained. New space missions, projects and initiatives promise to further improve the measurements and hence our knowledge about the global mass transports. The latter contributes to our understanding and modeling capability of the geophysical processes that produce and regulate the mass transports, as well as the solid Earth's response to such changes in constraining the modeling of Earth's mechanical properties.

  16. Pedestal Fueling Simulations with a Coupled Kinetic-kinetic Plasma-neutral Transport Code

    SciTech Connect

    D.P. Stotler, C.S. Chang, S.H. Ku, J. Lang and G.Y. Park

    2012-08-29

    A Monte Carlo neutral transport routine, based on DEGAS2, has been coupled to the guiding center ion-electron-neutral neoclassical PIC code XGC0 to provide a realistic treatment of neutral atoms and molecules in the tokamak edge plasma. The DEGAS2 routine allows detailed atomic physics and plasma-material interaction processes to be incorporated into these simulations. The spatial pro le of the neutral particle source used in the DEGAS2 routine is determined from the uxes of XGC0 ions to the material surfaces. The kinetic-kinetic plasma-neutral transport capability is demonstrated with example pedestal fueling simulations.

  17. Energy Conservation Tests of a Coupled Kinetic-kinetic Plasma-neutral Transport Code

    SciTech Connect

    Stotler, D. P.; Chang, C. S.; Ku, S. H.; Lang, J.; Park, G.

    2012-08-29

    A Monte Carlo neutral transport routine, based on DEGAS2, has been coupled to the guiding center ion-electron-neutral neoclassical PIC code XGC0 to provide a realistic treatment of neutral atoms and molecules in the tokamak edge plasma. The DEGAS2 routine allows detailed atomic physics and plasma-material interaction processes to be incorporated into these simulations. The spatial pro le of the neutral particle source used in the DEGAS2 routine is determined from the uxes of XGC0 ions to the material surfaces. The kinetic-kinetic plasma-neutral transport capability is demonstrated with example pedestal fueling simulations.

  18. A Kinetic and Mass Transfer Model for Glycerol Hydrogenolysis in a Trickle-Bed Reactor

    SciTech Connect

    Xi, Yaoyan; Holladay, Johnathan E.; Frye, John G.; Oberg, Aaron A.; Jackson, James E.; Miller, Dennis J.

    2010-11-15

    A detailed model of glycerol hydrogenolysis in a trickle-bed reactor is presented that includes a mechanistically based kinetic rate expression, energy transport, mass transport across the gas-liquid and liquid-solid interfaces, intraparticle catalyst mass transfer, and partial wetting of the bed. Optimal kinetic parameters for the glycerol hydrogenolysis rate expression were determined via nonlinear regression analysis on the basis of experiments conducted in a laboratory-scale trickle-bed reactor over a broad range of operating conditions. Model predictions agree well with experimental data and accurately predict trends in reactor performance with liquid flow rate, temperature, hydrogen pressure, and base promoter concentration. The model is thus a useful tool for predicting laboratory reactor performance and for design of commercial-scale trickle-bed systems.

  19. Linear kinetic theory and particle transport in stochastic mixtures

    SciTech Connect

    Pomraning, G.C.

    1995-12-31

    We consider the formulation of linear transport and kinetic theory describing energy and particle flow in a random mixture of two or more immiscible materials. Following an introduction, we summarize early and fundamental work in this area, and we conclude with a brief discussion of recent results.

  20. Texture mapping via optimal mass transport.

    PubMed

    Dominitz, Ayelet; Tannenbaum, Allen

    2010-01-01

    In this paper, we present a novel method for texture mapping of closed surfaces. Our method is based on the technique of optimal mass transport (also known as the "earth-mover's metric"). This is a classical problem that concerns determining the optimal way, in the sense of minimal transportation cost, of moving a pile of soil from one site to another. In our context, the resulting mapping is area preserving and minimizes angle distortion in the optimal mass sense. Indeed, we first begin with an angle-preserving mapping (which may greatly distort area) and then correct it using the mass transport procedure derived via a certain gradient flow. In order to obtain fast convergence to the optimal mapping, we incorporate a multiresolution scheme into our flow. We also use ideas from discrete exterior calculus in our computations. PMID:20224137

  1. Radiotracers for Cardiac Sympathetic Innervation: Transport Kinetics and Binding Affinities for the Human Norepinephrine Transporter

    PubMed Central

    Raffel, David M.; Chen, Wei; Jung, Yong-Woon; Jang, Keun Sam; Gu, Guie; Cozzi, Nicholas V.

    2013-01-01

    Introduction Most radiotracers for imaging of cardiac sympathetic innervation are substrates of the norepinephrine transporter (NET). The goal of this study was to characterize the NET transport kinetics and binding affinities of several sympathetic nerve radiotracers, including [11C]-(−)-meta-hydroxyephedrine, [11C]-(−)-epinephrine, and a series of [11C]-labeled phenethylguanidines under development in our laboratory. For comparison, the NET transport kinetics and binding affinities of some [3H]-labeled biogenic amines were also determined. Methods Transport kinetics studies were performed using rat C6 glioma cells stably transfected with the human norepinephrine transporter (C6-hNET cells). For each radiolabeled NET substrate, saturation transport assays with C6-hNET cells measured the Michaelis-Menten transport constants Km and Vmax for NET transport. Competitive inhibition binding assays with homogenized C6-hNET cells and [3H]mazindol provided estimates of binding affinities (KI) for NET. Results Km, Vmax and KI values were determined for each NET substrate with a high degree of reproducibility. Interestingly, C6-hNET transport rates for ‘tracer concentrations’ of substrate, given by the ratio Vmax/Km, were found to be highly correlated with neuronal transport rates measured previously in isolated rat hearts (r2 = 0.96). This suggests that the transport constants Km and Vmax measured using the C6-hNET cells accurately reflect in vivo transport kinetics. Conclusion The results of these studies show how structural changes in NET substrates influence NET binding and transport constants, providing valuable insights that can be used in the design of new tracers with more optimal kinetics for quantifying regional sympathetic nerve density. PMID:23306137

  2. Dynamic determination of anaerobic acetate kinetics using membrane mass spectrometry

    PubMed

    Meyer; Heinzle

    1998-01-20

    A small, stirred, 14.4-mL tank reactor was designed to serve as a measurement cell for short-term investigation of microbial kinetics. A mass spectrometer membrane probe allowed the measurement of the dissolved gases of hydrogen, methane, oxygen, and carbon dioxide. pH was measured by an electrode and controlled by addition of acid or alkali. The highly sensitive measurement of gases with low solubility allowed rapid measurements at very low conversion. In kinetic experiments, a stepwise increase of substrate concentration (method A) and continuous feed of substrate (method B) were used, allowing quick estimation of substrate kinetics. Acetate conversion in mixed culture biofilms from a fluidized bed reactor was investigated. Substrate inhibition was found to be negligible in the concentration range studied. Experiments at various pH values showed that the undissociated acid form was the kinetic determinant. Kinetic parameters for Haldane kinetics of protons were KSH = 1.3 x 10(-5) mol m-3 and KIH = 8.1 x 10(-3) mol m-3. With free acid (HAc) as the rate determining species, the kinetic parameters for method A were KSHAc = 0.005 mol m-3 and KIHAc = 100 mol m-3 and for method B were KSHAc = 0.2 mol m-3 and KIHAc = 50 mol m-3. The maximum biomass activity occurred at around pH 6.5. Acetate was exclusively converted to methane and CO2 at pH > 6. Copyright 1998 John Wiley & Sons, Inc. PMID:10099187

  3. Oceanic mass transport by mesoscale eddies.

    PubMed

    Zhang, Zhengguang; Wang, Wei; Qiu, Bo

    2014-07-18

    Oceanic transports of heat, salt, fresh water, dissolved CO2, and other tracers regulate global climate change and the distribution of natural marine resources. The time-mean ocean circulation transports fluid as a conveyor belt, but fluid parcels can also be trapped and transported discretely by migrating mesoscale eddies. By combining available satellite altimetry and Argo profiling float data, we showed that the eddy-induced zonal mass transport can reach a total meridionally integrated value of up to 30 to 40 sverdrups (Sv) (1 Sv = 10(6) cubic meters per second), and it occurs mainly in subtropical regions, where the background flows are weak. This transport is comparable in magnitude to that of the large-scale wind- and thermohaline-driven circulation. PMID:25035491

  4. Kinetic theory of nonlinear transport phenomena in complex plasmas

    SciTech Connect

    Mishra, S. K.; Sodha, M. S.

    2013-03-15

    In contrast to the prevalent use of the phenomenological theory of transport phenomena, a number of transport properties of complex plasmas have been evaluated by using appropriate expressions, available from the kinetic theory, which are based on Boltzmann's transfer equation; in particular, the energy dependence of the electron collision frequency has been taken into account. Following the recent trend, the number and energy balance of all the constituents of the complex plasma and the charge balance on the particles is accounted for; the Ohmic loss has also been included in the energy balance of the electrons. The charging kinetics for the complex plasma comprising of uniformly dispersed dust particles, characterized by (i) uniform size and (ii) the Mathis, Rumpl, and Nordsieck power law of size distribution has been developed. Using appropriate expressions for the transport parameters based on the kinetic theory, the system of equations has been solved to investigate the parametric dependence of the complex plasma transport properties on the applied electric field and other plasma parameters; the results are graphically illustrated.

  5. Efficient mass transport by optical advection

    PubMed Central

    Kajorndejnukul, Veerachart; Sukhov, Sergey; Dogariu, Aristide

    2015-01-01

    Advection is critical for efficient mass transport. For instance, bare diffusion cannot explain the spatial and temporal scales of some of the cellular processes. The regulation of intracellular functions is strongly influenced by the transport of mass at low Reynolds numbers where viscous drag dominates inertia. Mimicking the efficacy and specificity of the cellular machinery has been a long time pursuit and, due to inherent flexibility, optical manipulation is of particular interest. However, optical forces are relatively small and cannot significantly modify diffusion properties. Here we show that the effectiveness of microparticle transport can be dramatically enhanced by recycling the optical energy through an effective optical advection process. We demonstrate theoretically and experimentally that this new advection mechanism permits an efficient control of collective and directional mass transport in colloidal systems. The cooperative long-range interaction between large numbers of particles can be optically manipulated to create complex flow patterns, enabling efficient and tunable transport in microfluidic lab-on-chip platforms. PMID:26440069

  6. Kinetic neoclassical transport in the H-mode pedestal

    SciTech Connect

    Battaglia, D. J.; Chang, C. S.; Ku, S.; Grierson, B. A.; Burrell, K. H.; Grassie, J. S. de

    2014-07-15

    Multi-species kinetic neoclassical transport through the QH-mode pedestal and scrape-off layer on DIII-D is calculated using XGC0, a 5D full-f particle-in-cell drift-kinetic solver with self-consistent neutral recycling and sheath potentials. Quantitative agreement between the flux-driven simulation and the experimental electron density, impurity density, and orthogonal measurements of impurity temperature and flow profiles is achieved by adding random-walk particle diffusion to the guiding-center drift motion. The radial electric field (E{sub r}) that maintains ambipolar transport across flux surfaces and to the wall is computed self-consistently on closed and open magnetic field lines and is in excellent agreement with experiment. The E{sub r} inside the separatrix is the unique solution that balances the outward flux of thermal tail deuterium ions against the outward neoclassical electron flux and inward pinch of impurity and colder deuterium ions. Particle transport in the pedestal is primarily due to anomalous transport, while the ion heat and momentum transport are primarily due to the neoclassical transport. The full-f treatment quantifies the non-Maxwellian energy distributions that describe a number of experimental observations in low-collisionallity pedestals on DIII-D, including intrinsic co-I{sub p} parallel flows in the pedestal, ion temperature anisotropy, and large impurity temperatures in the scrape-off layer.

  7. Delft Mass Transport model DMT-2

    NASA Astrophysics Data System (ADS)

    Ditmar, Pavel; Hashemi Farahani, Hassan; Inacio, Pedro; Klees, Roland; Zhao, Qile; Guo, Jing; Liu, Xianglin; Sun, Yu; Riva, Ricardo; Ran, Jiangjun

    2013-04-01

    Gravity Recovery And Climate Experiment (GRACE) satellite mission has enormously extended our knowledge of the Earth's system by allowing natural mass transport of various origin to be quantified. This concerns, in particular, the depletion and replenishment of continental water stocks; shrinking of polar ice sheets; deformation of the Earth's crust triggered by large earthquakes, and isostatic adjustment processes. A number of research centers compute models of temporal gravity field variations and mass transport, using GRACE data as input. One of such models - Delft Mass Transport model - is being produced at the Delft University of Technology in collaboration with the GNSS Research Center of Wuhan University. A new release of this model, DMT-2, has been produced on the basis of a new (second) release of GRACE level-1b data. This model consists of a time-series of monthly solutions spanning a time interval of more than 8 years, starting from Feb. 2003. Each solution consists of spherical harmonic coefficients up to degree 120. Both unconstrained and optimally filtered solutions are obtained. The most essential improvements of the DMT-2 model, as compared to its predecessors (DMT-1 and DMT-1b), are as follows: (i) improved estimation and elimination of low-frequency noise in GRACE data, so that strong mass transport signals are not damped; (ii) computation of accurate stochastic models of data noise for each month individually with a subsequent application of frequency-dependent data weighting, which allows statistically optimal solutions to be compiled even if data noise is colored and gradually changes in time; (iii) optimized estimation of accelerometer calibration parameters; (iv) incorporation of degree 1 coefficients estimated with independent techniques; (v) usage of state-of-the-art background models to de-alias GRACE data from rapid mass transport signals (this includes the EOT11a model of ocean tides and the latest release of the AOD1B product describing

  8. Microdroplet fusion mass spectrometry for fast reaction kinetics

    PubMed Central

    Lee, Jae Kyoo; Kim, Samuel; Nam, Hong Gil; Zare, Richard N.

    2015-01-01

    We investigated the fusion of high-speed liquid droplets as a way to record the kinetics of liquid-phase chemical reactions on the order of microseconds. Two streams of micrometer-size droplets collide with one another. The droplets that fused (13 μm in diameter) at the intersection of the two streams entered the heated capillary inlet of a mass spectrometer. The mass spectrum was recorded as a function of the distance x between the mass spectrometer inlet and the droplet fusion center. Fused droplet trajectories were imaged with a high-speed camera, revealing that the droplet fusion occurred approximately within a 500-μm radius from the droplet fusion center and both the size and the speed of the fused droplets remained relatively constant as they traveled from the droplet fusion center to the mass spectrometer inlet. Evidence is presented that the reaction effectively stops upon entering the heated inlet of the mass spectrometer. Thus, the reaction time was proportional to x and could be measured and manipulated by controlling the distance x. Kinetic studies were carried out in fused water droplets for acid-induced unfolding of cytochrome c and hydrogen–deuterium exchange in bradykinin. The kinetics of the former revealed the slowing of the unfolding rates at the early stage of the reaction within 50 μs. The hydrogen–deuterium exchange revealed the existence of two distinct populations with fast and slow exchange rates. These studies demonstrated the power of this technique to detect reaction intermediates in fused liquid droplets with microsecond temporal resolution. PMID:25775573

  9. The negative role of turbulence in estuarine mass transport

    NASA Astrophysics Data System (ADS)

    Nunes Vaz, Richard A.; Lennon, Geoffrey W.; de Silva Samarasinghe, Jayantha R.

    1989-04-01

    It is competition between the various stratifying and mixing influences which determines the character of stratification in an estuary. Borrowing concepts which have been successfully applied to the discussion of stratification in shelf seas, a quantitative basis for determining the potential energy associated with vertical structure in estuaries is derived. The formulation, along similar lines to that of Bowden (1981), provides a simple but comprehensive method of incorporating many relevant stratifying and mixing influences in a given problem, and is also shown to be capable of rearrangement into forms akin to the estuarine Richardson number which is commonly found in discussions of estuarine statification. The paper argues, based on a survey of the literature, that in wide, relatively well-mixed estuaries, the greatest longitudinal mass flux occurs at times when stratification is most developed, that is, when the turbulent kinetic energy in the water column is at a minimum. Modulation of turbulence, principally at various tidal frequencies, causes a pulsing of the mass flux in which the contribution of each pulse increases non-linearly as the period of the modulation increases. Some, possibly significant, changes to the state of stratification and to the corresponding mass transport may occur in association with slack water periods. However, the spring-neap cycle is proposed to have a far greater influence on stratification, mass transport and the long-term mass balance in estuaries, and recent observational studies lend support to this position.

  10. Visualizing the kinetic power stroke that drives proton-coupled Zn(II) transport

    PubMed Central

    Gupta, Sayan; Chai, Jin; Cheng, Jie; D'Mello, Rhijuta; Chance, Mark R.; Fu, Dax

    2014-01-01

    The proton gradient is a principal energy source for respiration-dependent active transport, but the structural mechanisms of proton-coupled transport processes are poorly understood. YiiP is a proton-coupled zinc transporter found in the cytoplasmic membrane of E. coli, and the transport-site of YiiP receives protons from water molecules that gain access to its hydrophobic environment and transduces the energy of an inward proton gradient to drive Zn(II) efflux1,2. This membrane protein is a well characterized member3-7 of the protein family of cation diffusion facilitators (CDFs) that occurs at all phylogenetic levels8-10. X-ray mediated hydroxyl radical labeling of YiiP and mass spectrometric analysis showed that Zn(II) binding triggered a highly localized, all-or-none change of water accessibility to the transport-site and an adjacent hydrophobic gate. Millisecond time-resolved dynamics revealed a concerted and reciprocal pattern of accessibility changes along a transmembrane helix, suggesting a rigid-body helical reorientation linked to Zn(II) binding that triggers the closing of the hydrophobic gate. The gated water access to the transport-site enables a stationary proton gradient to facilitate the conversion of zinc binding energy to the kinetic power stroke of a vectorial zinc transport. The kinetic details provide energetic insights into a proton-coupled active transport reaction. PMID:25043033

  11. Enzymatically Driven Transport: A Kinetic Theory for Nuclear Export

    PubMed Central

    Kim, Sanghyun; Elbaum, M.

    2013-01-01

    Nuclear import and export are often considered inverse processes whereby transport receptors ferry protein cargo through the nuclear pore. In contrast to import, where the reversible binding of receptor to nuclear RanGTP leads to a balanced bidirectional exchange, termination of export by physiologically irreversible hydrolysis of the Ran-bound GTP leads to unidirectional transport. We present a concise mathematical model that predicts protein distributions and kinetic rates for receptor-mediated nuclear export, which further exhibit an unexpected pseudolinear relation one to the other. Predictions of the model are verified with permeabilized and live cell measurements. PMID:24209844

  12. A velocity-dependent anomalous radial transport model for (2-D, 2-V) kinetic transport codes

    NASA Astrophysics Data System (ADS)

    Bodi, Kowsik; Krasheninnikov, Sergei; Cohen, Ron; Rognlien, Tom

    2008-11-01

    Plasma turbulence constitutes a significant part of radial plasma transport in magnetically confined plasmas. This turbulent transport is modeled in the form of anomalous convection and diffusion coefficients in fluid transport codes. There is a need to model the same in continuum kinetic edge codes [such as the (2-D, 2-V) transport version of TEMPEST, NEO, and the code being developed by the Edge Simulation Laboratory] with non-Maxwellian distributions. We present an anomalous transport model with velocity-dependent convection and diffusion coefficients leading to a diagonal transport matrix similar to that used in contemporary fluid transport models (e.g., UEDGE). Also presented are results of simulations corresponding to radial transport due to long-wavelength ExB turbulence using a velocity-independent diffusion coefficient. A BGK collision model is used to enable comparison with fluid transport codes.

  13. Mass independent kinetic energy reducing inlet system for vacuum environment

    DOEpatents

    Reilly, Peter T. A. [Knoxville, TN

    2010-12-14

    A particle inlet system comprises a first chamber having a limiting orifice for an incoming gas stream and a micrometer controlled expansion slit. Lateral components of the momentum of the particles are substantially cancelled due to symmetry of the configuration once the laminar flow converges at the expansion slit. The particles and flow into a second chamber, which is maintained at a lower pressure than the first chamber, and then moves into a third chamber including multipole guides for electromagnetically confining the particle. The vertical momentum of the particles descending through the center of the third chamber is minimized as an upward stream of gases reduces the downward momentum of the particles. The translational kinetic energy of the particles is near-zero irrespective of the mass of the particles at an exit opening of the third chamber, which may be advantageously employed to provide enhanced mass resolution in mass spectrometry.

  14. Mass independent kinetic energy reducing inlet system for vacuum environment

    DOEpatents

    Reilly, Peter T.A.

    2014-05-13

    A particle inlet system comprises a first chamber having a limiting orifice for an incoming gas stream and a micrometer controlled expansion slit. Lateral components of the momentum of the particles are substantially cancelled due to symmetry of the configuration once the laminar flow converges at the expansion slit. The particles and flow into a second chamber, which is maintained at a lower pressure than the first chamber, and then moves into a third chamber including multipole guides for electromagnetically confining the particle. The vertical momentum of the particles descending through the center of the third chamber is minimized as an upward stream of gases reduces the downward momentum of the particles. The translational kinetic energy of the particles is near-zero irrespective of the mass of the particles at an exit opening of the third chamber, which may be advantageously employed to provide enhanced mass resolution in mass spectrometry.

  15. Mass independent kinetic energy reducing inlet system for vacuum environment

    DOEpatents

    Reilly, Peter T.A.

    2013-12-03

    A particle inlet system comprises a first chamber having a limiting orifice for an incoming gas stream and a micrometer controlled expansion slit. Lateral components of the momentum of the particles are substantially cancelled due to symmetry of the configuration once the laminar flow converges at the expansion slit. The particles and flow into a second chamber, which is maintained at a lower pressure than the first chamber, and then moves into a third chamber including multipole guides for electromagnetically confining the particle. The vertical momentum of the particles descending through the center of the third chamber is minimized as an upward stream of gases reduces the downward momentum of the particles. The translational kinetic energy of the particles is near-zero irrespective of the mass of the particles at an exit opening of the third chamber, which may be advantageously employed to provide enhanced mass resolution in mass spectrometry.

  16. Kinetic modelling of molecular hydrogen transport in microporous carbon materials.

    SciTech Connect

    Hankel, M.; Zhang, H.; Nguyen, T. X.; Bhatia, S. K.; Gray, S. K.; Smith, S. C.

    2011-01-01

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

  17. Photoinduced mass transport in azo compounds

    NASA Astrophysics Data System (ADS)

    Klismeta, K.; Teteris, J.; Aleksejeva, J.

    2013-12-01

    The photoinduced changes of optical properties in azobenzene containing compound thin films were studied under influence of polarized and non-polarized 532 nm laser light. Under influence of light azo compounds experience trans-cis isomerisation process, that can be observed in the absorbance spectrum of the sample. If the light is linearly polarized, molecules align perpendicularly to the electric field vector and as a result photoinduced dichroism and birefringence is obtained. If a known lateral polarization modulation of the light beam is present, mass transport of the azobenzene containing compound occurs. By measuring the surface relief with a profilometer the direction of mass transport can be determined. The studies of this work show that direct holographic recording of surface relief gratings can be used in optoelectronics, telecommunications and data storage.

  18. Kinetic and transport theory near the tokamak edge

    SciTech Connect

    Hazeltine, R.D.; Catto, P.J.

    1996-06-01

    Conventional transport orderings employed in the core of a tokamak plasma allow large divergence-free flows in flux surfaces, but only weak radial flows. However, alternate orderings are required in the edge region where radial diffusion must balance the rapid loss due to free streaming to divertor plates or limiters. Kinetic equations commonly used to study the plasma core do not allow such a balance and are, therefore, inapplicable in the plasma edge. Similarly, core transport formulas cannot be extended to the edge region without major, qualitative alteration. Here the necessary changes are addressed. By deriving and solving a novel kinetic equation, distinctive collisional transport laws for the plasma edge are constructed. It is found that the new edge ordering retains the radial diffusion and parallel flow of particles, momentum, and heat to lowest order in the conservation equations. To higher order a surprising form for parallel transport in the scrape-off layer is found, in which the parallel flow of particles and heat are driven by a combination of the conventional gradients, viscosity, and new terms involving radial derivatives. The new terms are not relatively small, and could affect understanding of limiter and divertor operation. {copyright} {ital 1996 American Institute of Physics.}

  19. Modeling transportation of efavirenz: inference on possibility of mixed modes of transportation and kinetic solubility

    PubMed Central

    Nemaura, Tafireyi

    2015-01-01

    Understanding drug transportation mechanisms in the human body is of paramount importance in modeling Pharmacokinetic-Pharmacodynamic relationships. This work gives a novel general model of efavirenz transportation projections based on concentrations simulated from patients on a dose of 600 mg. The work puts forward a proposition that transportation can wholly be modeled by concentration and time in a uniform volumetric space. Furthermore, movement entities are used to inform the state of “kinetic solubility” of a solution. There is use of Ricker's model, and forms of the Hill's equation in modeling transportation. Characterization on the movement rates of solution particle are suggested in relation to advection rate of solution particle. At turning points on the transportation rate of solution particle vs. concentration curve, a suggestion of possibly change of dominance in the mode of transportation and saturation is made. There are four movement rates postulated at primary micro-level transportation, that are attributed to convection, diffusion [passive transportation (EI)] and energy dependent system transportation (ED) in relation to advection. Furthermore, a new parameter is introduced which is defined as an advection rate constant of solution particle. It is postulated to be dependent on two rate constants of solution particle, that is a convection rate constant of solution particle and a saturable transportation rate constant of solution particle. At secondary micro-level transportation, the results show convection as sum of advection and saturable transportation. The kinetics of dissolution of efavirenz in the solution space is postulated. Relatively, a good level of kinetics of dissolution is projected in the concentration region 0 − 32.82 μg/ml. PMID:26106329

  20. Modeling transportation of efavirenz: inference on possibility of mixed modes of transportation and kinetic solubility.

    PubMed

    Nemaura, Tafireyi

    2015-01-01

    Understanding drug transportation mechanisms in the human body is of paramount importance in modeling Pharmacokinetic-Pharmacodynamic relationships. This work gives a novel general model of efavirenz transportation projections based on concentrations simulated from patients on a dose of 600 mg. The work puts forward a proposition that transportation can wholly be modeled by concentration and time in a uniform volumetric space. Furthermore, movement entities are used to inform the state of "kinetic solubility" of a solution. There is use of Ricker's model, and forms of the Hill's equation in modeling transportation. Characterization on the movement rates of solution particle are suggested in relation to advection rate of solution particle. At turning points on the transportation rate of solution particle vs. concentration curve, a suggestion of possibly change of dominance in the mode of transportation and saturation is made. There are four movement rates postulated at primary micro-level transportation, that are attributed to convection, diffusion [passive transportation (EI )] and energy dependent system transportation (ED ) in relation to advection. Furthermore, a new parameter is introduced which is defined as an advection rate constant of solution particle. It is postulated to be dependent on two rate constants of solution particle, that is a convection rate constant of solution particle and a saturable transportation rate constant of solution particle. At secondary micro-level transportation, the results show convection as sum of advection and saturable transportation. The kinetics of dissolution of efavirenz in the solution space is postulated. Relatively, a good level of kinetics of dissolution is projected in the concentration region 0 - 32.82 μg/ml. PMID:26106329

  1. Modeling transport kinetics in clinoptilolite-phosphate rock systems

    NASA Technical Reports Server (NTRS)

    Allen, E. R.; Ming, D. W.; Hossner, L. R.; Henninger, D. L.

    1995-01-01

    Nutrient release in clinoptilolite-phosphate rock (Cp-PR) systems occurs through dissolution and cation-exchange reactions. Investigating the kinetics of these reactions expands our understanding of nutrient release processes. Research was conducted to model transport kinetics of nutrient release in Cp-PR systems. The objectives were to identify empirical models that best describe NH4, K, and P release and define diffusion-controlling processes. Materials included a Texas clinoptilolite (Cp) and North Carolina phosphate rock (PR). A continuous-flow thin-disk technique was used. Models evaluated included zero order, first order, second order, parabolic diffusion, simplified Elovich, Elovich, and power function. The power-function, Elovich, and parabolic-diffusion models adequately described NH4, K, and P release. The power-function model was preferred because of its simplicity. Models indicated nutrient release was diffusion controlled. Primary transport processes controlling nutrient release for the time span observed were probably the result of a combination of several interacting transport mechanisms.

  2. Role of Transport and Kinetics in Growth of Renal Stones

    NASA Technical Reports Server (NTRS)

    Kassemi, Mohammad; Iskovitz, Ilana

    2012-01-01

    Renal stone disease is not only a concern on earth but could conceivably pose as a serious risk to the astronauts health and safety in Space. In this paper, a combined transport-kinetics model for growth of calcium oxalate crystals is presented. The model is used to parametrically investigate the growth of renal calculi in urine with a focus on the coupled effects of transport and surface reaction on the ionic concentrations at the surface of the crystal and their impact on the resulting growth rates. It is shown that under nominal conditions of low solution supersaturation and low Damkohler number that typically exist on Earth, the surface concentrations of calcium and oxalate approach their bulk solution values in the urine and the growth rate is most likely limited by the surface reaction kinetics. But for higher solution supersaturations and larger Damkohler numbers that may be prevalent in the microgravity environment of Space, the calcium and oxalate surface concentrations tend to shift more towards their equilibrium or saturation values and thus the growth process may be limited by the transport through the medium. Furthermore, parametric numerical studies suggest that changes to the renal biochemistry of astronauts due in space may promote development of renal calculi during long duration space expeditions.

  3. Kinetic Analysis of Pasma Transport in a Hall Effect Thruster

    NASA Astrophysics Data System (ADS)

    Batishchev, O.; Martinez-Sanchez, M.

    2002-01-01

    Peculiarities of the plasma transport and oscillation phenomena in the Xe-gas discharge of the SPT and TAL Hall effect thruster were subject of many theoretical-numerical and experimental studies [1-4]. Despite this fact, the origin of a so-called anomalous transport is not understood to this date. As a result, in the theoretical and numerical models [5-6] researches assume ad-hoc cross-field diffusion coefficients, which may differ by several times from the classical Bohm result. To study the transport phenomenon we develop a specialized kinetic model. Our model is 2-dimensional in space (for axial and azimuthal directions), but 3-dimensional in velocity. A similar geometry was adopted in references [1,3]. However, we try to push the simulation to the realistic scale (several centimeters), while keeping the minimum spatial resolution on the order of the local Debye length. New transport results will be compared to the results from the 2D3V axisymmetrical model [6], which is a further development of the fully kinetic model for plasma and neutral gas [5]. The PIC [7] code is applied to the realistic SPT thruster geometry. We add new elementary plasma-chemistry reaction and modify boundary conditions to capture self-consistent dynamics of high ionization states of xenon atoms. It is hoped that the numerical results will provide a better understanding of the anomalous transport in a Hall effect thruster due to the collective modes, and shed light on the nature of the experimentally observed high-frequency oscillations. [1] M.Hirakawa and Y.Arakawa, Particle simulation of plasma phenomena in Hall thrusters, IEPC-95-164 technical paper, 1995. [2] V. I. Baranov et al, "New Conceptions of Oscillation Mechanisms in the Accelerator with Closed Drift of Electrons". IEPC-95-44, 24thInternational Electric Propulsion Conference, Moscow, 1995. [3] M.Hirakawa, Electron transport mechanism in a Hall thruster, IEPC-97-021 technical paper, 1997. [4] N.B.Meerzan, W.A.Hargus, M

  4. The Multiplexed Chemical Kinetic Photoionization Mass Spectrometer: A New Approach To Isomer-resolved Chemical Kinetics

    SciTech Connect

    Osborne, David L.; Zou, Peng; Johnsen, Howard; Hayden, Carl C.; Taatjes, Craig A.; Knyazev, Vadim D.; North, Simon W.; Peterka, Darcy S.; Ahmed, Musahid; Leone, Stephen R.

    2008-08-28

    We have developed a multiplexed time- and photon-energy?resolved photoionizationmass spectrometer for the study of the kinetics and isomeric product branching of gasphase, neutral chemical reactions. The instrument utilizes a side-sampled flow tubereactor, continuously tunable synchrotron radiation for photoionization, a multi-massdouble-focusing mass spectrometer with 100percent duty cycle, and a time- and positionsensitive detector for single ion counting. This approach enables multiplexed, universal detection of molecules with high sensitivity and selectivity. In addition to measurement of rate coefficients as a function of temperature and pressure, different structural isomers can be distinguished based on their photoionization efficiency curves, providing a more detailed probe of reaction mechanisms. The multiplexed 3-dimensional data structure (intensity as a function of molecular mass, reaction time, and photoionization energy) provides insights that might not be available in serial acquisition, as well as additional constraints on data interpretation.

  5. Energy and mass transport in the thermosphere

    NASA Technical Reports Server (NTRS)

    Mayr, H. G.; Harris, I.; Spencer, N. W.

    1979-01-01

    Examples illustrating the effects of large scale energy and mass transport in the thermosphere discussed include: (1) The seasonal variations reveal temperature, composition, and ionospheric anomalies involving energy exchange between the thermosphere and mesosphere. (2) The midnight temperature maximum in the thermosphere is interpreted as a signature of tidal waves emanating from the mesosphere and momentum coupling associated with ion drag. (3) The ionospheric storm in the F region illustrates the intricate effects of large scale atmospheric winds driven by magnetospheric energization processes. (4) Atmospheric signatures of Joule heating and electric field momentum coupling are markedly different.

  6. Equilibrium, kinetic, and reactive transport models for plutonium

    NASA Astrophysics Data System (ADS)

    Schwantes, Jon Michael

    Equilibrium, kinetic, and reactive transport models for plutonium (Pu) have been developed to help meet environmental concerns posed by past war-related and present and future peacetime nuclear technologies. A thorough review of the literature identified several hurdles that needed to be overcome in order to develop capable predictive tools for Pu. These hurdles include: (1) missing or ill-defined chemical equilibrium and kinetic constants for environmentally important Pu species; (2) no adequate conceptual model describing the formation of Pu oxy/hydroxide colloids and solids; and (3) an inability of two-phase reactive transport models to adequately simulate Pu behavior in the presence of colloids. A computer program called INVRS K was developed that integrates the geochemical modeling software of PHREEQC with a nonlinear regression routine. This program provides a tool for estimating equilibrium and kinetic constants from experimental data. INVRS K was used to regress on binding constants for Pu sorbing onto various mineral and humic surfaces. These constants enhance the thermodynamic database for Pu and improve the capability of current predictive tools. Time and temperature studies of the Pu intrinsic colloid were also conducted and results of these studies were presented here. Formation constants for the fresh and aged Pu intrinsic colloid were regressed upon using INVRS K. From these results, it was possible to develop a cohesive diagenetic model that describes the formation of Pu oxy/hydroxide colloids and solids. This model provides for the first time a means of deciphering historically unexplained observations with respect to the Pu intrinsic colloid, as well as a basis for simulating the behavior within systems containing these solids. Discussion of the development and application of reactive transport models is also presented and includes: (1) the general application of a 1-D in flow, three-phase (i.e., dissolved, solid, and colloidal), reactive

  7. Microbially Mediated Kinetic Sulfur Isotope Fractionation: Reactive Transport Modeling Benchmark

    NASA Astrophysics Data System (ADS)

    Wanner, C.; Druhan, J. L.; Cheng, Y.; Amos, R. T.; Steefel, C. I.; Ajo Franklin, J. B.

    2014-12-01

    Microbially mediated sulfate reduction is a ubiquitous process in many subsurface systems. Isotopic fractionation is characteristic of this anaerobic process, since sulfate reducing bacteria (SRB) favor the reduction of the lighter sulfate isotopologue (S32O42-) over the heavier isotopologue (S34O42-). Detection of isotopic shifts have been utilized as a proxy for the onset of sulfate reduction in subsurface systems such as oil reservoirs and aquifers undergoing uranium bioremediation. Reactive transport modeling (RTM) of kinetic sulfur isotope fractionation has been applied to field and laboratory studies. These RTM approaches employ different mathematical formulations in the representation of kinetic sulfur isotope fractionation. In order to test the various formulations, we propose a benchmark problem set for the simulation of kinetic sulfur isotope fractionation during microbially mediated sulfate reduction. The benchmark problem set is comprised of four problem levels and is based on a recent laboratory column experimental study of sulfur isotope fractionation. Pertinent processes impacting sulfur isotopic composition such as microbial sulfate reduction and dispersion are included in the problem set. To date, participating RTM codes are: CRUNCHTOPE, TOUGHREACT, MIN3P and THE GEOCHEMIST'S WORKBENCH. Preliminary results from various codes show reasonable agreement for the problem levels simulating sulfur isotope fractionation in 1D.

  8. A kinetic study of mercury(II) transport through a membrane assisted by new transport reagent

    PubMed Central

    2011-01-01

    Background A new organodithiophosphorus derivative, namely O-(1,3-Bispiperidino-2-propyl)-4-methoxy phenyldithiophosphonate, was synthesized and then the kinetic behavior of the transport process as a function of concentration, temperature, stirring rate and solvents was investigated. Results The compound 1 was characterized by elemental analysis, IR, 1H and 31P NMR spectroscopies. The transport of mercury(II) ion by a zwitterionic dithiophosphonate 1 in the liquid membrane was studied and the kinetic behavior of the transport process as a function of concentration, temperature, stirring rate and solvents was investigated. The compound 1 is expected to serve as a model liquid membrane transport with mercury(II) ions. Conclusion A kinetic study of mercury(II) transport through a membrane assisted by O-(1,3-Bispiperidino-2-propyl)-4-methoxy phenyldithiophosphonate was performed. It can be concluded that the compound 1 can be provided a general and straightforward route to remove toxic metals ions such as mercury(II) ion from water or other solution. PMID:21762513

  9. Radiative and Kinetic Feedback by Low-Mass Primordial Stars

    NASA Astrophysics Data System (ADS)

    Whalen, Daniel; Hueckstaedt, Robert M.; McConkie, Thomas O.

    2010-03-01

    Ionizing UV radiation and supernova (SN) flows amidst clustered minihalos at high redshift regulated the rise of the first stellar populations in the universe. Previous studies have addressed the effects of very massive primordial stars on the collapse of nearby halos into new stars, but the absence of the odd-even nucleosynthetic signature of pair-instability SNe in ancient metal-poor stars suggests that Population III stars may have been less than 100 M sun. We extend our earlier survey of local UV feedback on star formation to 25-80 M sun stars and include kinetic feedback by SNe for 25-40 M sun stars. We find radiative feedback to be relatively uniform over this mass range, primarily because the larger fluxes of more massive stars are offset by their shorter lifetimes. Our models demonstrate that prior to the rise of global UV backgrounds, Lyman-Werner (LW) photons from nearby stars cannot prevent halos from forming new stars. These calculations also reveal that violent dynamical instabilities can erupt in the UV radiation front enveloping a primordial halo, but that they ultimately have no effect on the formation of a star. Finally, our simulations suggest that relic H II regions surrounding partially evaporated halos may expel LW backgrounds at lower redshifts, allowing stars to form that were previously suppressed. We provide fits to radiative and kinetic feedback on star formation for use in both semianalytic models and numerical simulations.

  10. Decomposition Kinetics for Mass Loss and Heat Released for HMX

    SciTech Connect

    Weese, R K; Burnham, A K

    2004-07-27

    Nucleation-growth kinetic expressions are derived for thermal decomposition of HMX from a variety of types of data, including mass loss for isothermal and constant rate heating in an open pan, and heat flow for isothermal and constant rate heating in open and closed pans. Conditions are identified in which thermal runaway is small to nonexistent, which typically means temperatures less than 255 C and heating rates less than 1 C/min. Activation energies are typically in the 140 to 150 kJ/mol regime for open pan experiments and about 160 kJ/mol for sealed pan experiments. The reaction clearly displays more than one process, and most likely three processes, which are most clearly evident in open pan experiments. The reaction is accelerated for closed pan experiments, and one global reaction appears to fit the data well.

  11. Mass accommodation of water: bridging the gap between molecular dynamics simulations and kinetic condensation models.

    PubMed

    Julin, Jan; Shiraiwa, Manabu; Miles, Rachael E H; Reid, Jonathan P; Pöschl, Ulrich; Riipinen, Ilona

    2013-01-17

    The condensational growth of submicrometer aerosol particles to climate relevant sizes is sensitive to their ability to accommodate vapor molecules, which is described by the mass accommodation coefficient. However, the underlying processes are not yet fully understood. We have simulated the mass accommodation and evaporation processes of water using molecular dynamics, and the results are compared to the condensation equations derived from the kinetic gas theory to shed light on the compatibility of the two. Molecular dynamics simulations were performed for a planar TIP4P-Ew water surface at four temperatures in the range 268-300 K as well as two droplets, with radii of 1.92 and 4.14 nm at T = 273.15 K. The evaporation flux from molecular dynamics was found to be in good qualitative agreement with that predicted by the simple kinetic condensation equations. Water droplet growth was also modeled with the kinetic multilayer model KM-GAP of Shiraiwa et al. [Atmos. Chem. Phys. 2012, 12, 2777]. It was found that, due to the fast transport across the interface, the growth of a pure water droplet is controlled by gas phase diffusion. These facts indicate that the simple kinetic treatment is sufficient in describing pure water condensation and evaporation. The droplet size was found to have minimal effect on the value of the mass accommodation coefficient. The mass accommodation coefficient was found to be unity (within 0.004) for all studied surfaces, which is in agreement with previous simulation work. Additionally, the simulated evaporation fluxes imply that the evaporation coefficient is also unity. Comparing the evaporation rates of the mass accommodation and evaporation simulations indicated that the high collision flux, corresponding to high supersaturation, present in typical molecular dynamics mass accommodation simulations can under certain conditions lead to an increase in the evaporation rate. Consequently, in such situations the mass accommodation coefficient

  12. Mass Accommodation of Water: Bridging the Gap Between Molecular Dynamics Simulations and Kinetic Condensation Models

    PubMed Central

    2012-01-01

    The condensational growth of submicrometer aerosol particles to climate relevant sizes is sensitive to their ability to accommodate vapor molecules, which is described by the mass accommodation coefficient. However, the underlying processes are not yet fully understood. We have simulated the mass accommodation and evaporation processes of water using molecular dynamics, and the results are compared to the condensation equations derived from the kinetic gas theory to shed light on the compatibility of the two. Molecular dynamics simulations were performed for a planar TIP4P-Ew water surface at four temperatures in the range 268–300 K as well as two droplets, with radii of 1.92 and 4.14 nm at T = 273.15 K. The evaporation flux from molecular dynamics was found to be in good qualitative agreement with that predicted by the simple kinetic condensation equations. Water droplet growth was also modeled with the kinetic multilayer model KM-GAP of Shiraiwa et al. [Atmos. Chem. Phys.2012, 117, 2777]. It was found that, due to the fast transport across the interface, the growth of a pure water droplet is controlled by gas phase diffusion. These facts indicate that the simple kinetic treatment is sufficient in describing pure water condensation and evaporation. The droplet size was found to have minimal effect on the value of the mass accommodation coefficient. The mass accommodation coefficient was found to be unity (within 0.004) for all studied surfaces, which is in agreement with previous simulation work. Additionally, the simulated evaporation fluxes imply that the evaporation coefficient is also unity. Comparing the evaporation rates of the mass accommodation and evaporation simulations indicated that the high collision flux, corresponding to high supersaturation, present in typical molecular dynamics mass accommodation simulations can under certain conditions lead to an increase in the evaporation rate. Consequently, in such situations the mass accommodation

  13. Plasma transport induced by kinetic Alfven wave turbulence

    SciTech Connect

    Izutsu, T.; Hasegawa, H.; Fujimoto, M.; Nakamura, T. K. M.

    2012-10-15

    At the Earth's magnetopause that separates the hot-tenuous magnetospheric plasma from the cold dense solar wind plasma, often seen is a boundary layer where plasmas of both origins coexist. Plasma diffusions of various forms have been considered as the cause of this plasma mixing. Here, we investigate the plasma transport induced by wave-particle interaction in kinetic Alfven wave (KAW) turbulence, which is one of the candidate processes. We clarify that the physical origin of the KAW-induced cross-field diffusion is the drift motions of those particles that are in Cerenkov resonance with the wave: E Multiplication-Sign B-like drift that emerges in the presence of non-zero parallel electric field component and grad-B drift due to compressional magnetic fluctuations. We find that KAW turbulence, which has a spectral breakpoint at which an MHD inertial range transits to a dissipation range, causes selective transport for particles whose parallel velocities are specified by the local Alfven velocity and the parallel phase velocity at the spectral breakpoint. This finding leads us to propose a new data analysis method for identifying whether or not a mixed plasma in the boundary layer is a consequence of KAW-induced transport across the magnetopause. The method refers to the velocity space distribution function data obtained by a spacecraft that performs in situ observations and, in principle, is applicable to currently available dataset such as that provided by the NASA's THEMIS mission.

  14. Spin Quantum Kinetics in Relaxation and Transport of Semiconductors

    NASA Astrophysics Data System (ADS)

    Lee, Han-Chieh; Mou, Chung-Yu; Lyon, Stephen A.

    2007-03-01

    Generalized Kadanoff-Baym Equation (GKBE) with spin degree of freedom is firstly presented and its theoretical framework of applications, which aims to semiconductor quantum kinetics in femtosecond and nanometer scales, demonstrated. The GKBE was constructed by Green functions thermally averaging Pauli equation of motion with using Langreth theorem. As applied for relaxation, Kadanoff-Baym ansatz was made and carrier-carrier scattering (CCS) with random-phase approximation considered. The derivation can simulate an evolution of excited carriers spreading via CCS, buildup of magnetic field by Rashba effect and formation of spin relaxation, where energy non-conserving event and memory effect are figured out. For transport, retarded Green functions were retrieved from spin Dyson equation as an input for GKBE with the presence of electron-phonon (impurity) interaction. The part is useful for spin Hall effect in precisely estimating spin current and accumulation in nanostructures or ballistic regime.

  15. Improved kinetic neoclassical transport calculation for a low-collisionality QH-mode pedestal

    NASA Astrophysics Data System (ADS)

    Battaglia, D. J.; Burrell, K. H.; Chang, C. S.; deGrassie, J. S.; Grierson, B. A.; Groebner, R. J.; Hager, R.

    2016-08-01

    The role of neoclassical, anomalous and neutral transport to the overall H-mode pedestal and scrape-off layer (SOL) structure in an ELM-free QH-mode discharge on DIII-D is explored using XGC0, a 5D full-f multi-species particle-in-cell drift-kinetic solver with self-consistent neutral recycling and sheath potentials. The work in this paper builds on previous work aimed at achieving quantitative agreement between the flux-driven simulation and the experimental electron density, impurity density and orthogonal measurements of impurity temperature and flow profiles. Improved quantitative agreement is achieved by performing the calculations with a more realistic electron mass, larger neutral density and including finite-Larmor-radius corrections self-consistently in the drift-kinetic motion of the particles. Consequently, the simulations provide stronger evidence that the radial electric field ({{E}\\text{r}} ) in the pedestal is primarily established by the required balance between the loss of high-energy tail main ions against a pinch of colder main ions and impurities. The kinetic loss of a small population of ions carrying a large proportion of energy and momentum leads to a separation of the particle and energy transport rates and introduces a source of intrinsic edge torque. Ion orbit loss and finite orbit width effects drive the energy distributions away from Maxwellian, and describe the anisotropy, poloidal asymmetry and local minimum near the separatrix observed in the {{T}i} profile.

  16. Collective transport of weakly interacting molecular motors with Langmuir kinetics

    NASA Astrophysics Data System (ADS)

    Chandel, Sameep; Chaudhuri, Abhishek; Muhuri, Sudipto

    2015-04-01

    Filament-based intracellular transport involves the collective action of molecular motor proteins. Experimental evidences suggest that microtubule (MT) filament bound motor proteins such as kinesins weakly interact among themselves during transport and with the surrounding cellular environment. Motivated by these observations we study a driven lattice gas model for collective unidirectional transport of molecular motors on open filament. This model incorporates short-range next-nearest-neighbour (NNN) interactions between the motors and couples the transport process on filament with surrounding cellular environment through adsorption-desorption Langmuir kinetics (LK) of the motors. We analyse this model within the framework of a mean-field (MF) theory in the limit of weak interactions between the motors. We point to the mapping of this model with the non-conserved version of the Katz-Lebowitz-Spohn (KLS) model. The system exhibits rich phase behavior with a variety of inhomogeneous phases including localized shocks in the bulk of the filament. We obtain the steady-state density and current profiles, analyse their variation as a function of the strength of interaction and construct the non-equilibrium MF phase diagram. We compare these MF results with Monte Carlo simulations and find that the MF analysis shows reasonably good agreement with simulation results as long as the motors are weakly interacting. For sufficently strong NNN interaction between the motors, the mean-field results deviate significantly, and for very strong NNN interaction in the absence of LK, the current in the lattice is determined solely by the NNN interaction parameter and it becomes independent of entry and exit rates of motors at the filament boundaries.

  17. Constraining kinetic rates of mineral reactions using reactive transport models

    NASA Astrophysics Data System (ADS)

    Bolton, E. W.; Wang, Z.; Ague, J.; Bercovici, D.; Cai, Z.; Karato, S.; Oristaglio, M. L.; Qiu, L.

    2012-12-01

    We use a reactive transport model to better understand results of experiments to obtain kinetic rates of mineral reactions in closed systems. Closed system experiments pose special challenges in that secondary minerals may form that modify the fluid composition evolution and may grow on the dissolving minerals thus armoring the surface. Even so, such closed system experiments provide critical data for what minerals would actually form in field applications and how coupled dissolution and precipitation mineral reactions are strongly linked. Comparing to experimental observations can test the reactive transport model, and the experimental observations can be better understood by comparing the results to the modeling. We apply a 0D end member of the model to understand the dissolution of single crystals of forsterite in a variety of settings (low pH, high pH, or NaHCO3 initial fluids, at 100 C and 1 bar, or 200 C and 150 bar). Depending on the initial conditions, we observe the precipitation of talc, brucite, amorphous silica, chrysotile, or magnesite, in various combinations. We compare simulation results to fluid compositions and the presence of secondary minerals experimentally sampled at various times. Insight from the simulations helped create an inverse model to extract the rates of forsterite dissolution and to create a simple forward model useful for exploring the influence of system size, secondary mineral surface areas, etc. Our reactive transport model allows secondary minerals to armor the forsterite surface, which can strongly decrease the dissolution rate as the system evolves. Tuning our model with experimentally derived rates and assuring relevant processes are included so as to reproduce experimental observations is necessary before upscaling to heterogeneous field conditions. The reactive transport model will be used for field-scale sequestration simulations and coupled with a geomechanical model that includes the influence of deformation.

  18. A kinetic concepto of lipid transport in ruminants.

    PubMed

    Palmquist, D L

    1976-03-01

    Summarization of the literature shows a strong correlation between dietary fatty acid intake and total lipid concentration in plasma in lactating cows whereas total milk fat secreted is related to neither of these. In the process of plasma triglyceride removal, chylomicra and very low density lipoproteins are converted to low density lipoproteins. Limited kinetic data indicate that the fractional removal rates for chulomicra and very low density lipoproteins are rapid in lactating cows whereas fractional removal of low density lipoproteins is slower, resulting in accumulation of the latter in plasma. Under such conditions, low density lipoprotein concentrations of plasma would not be expected to reflect quantitatively the transfer of plasma triglyceride fatty acids to milk fat. Quantitative analysis or triglyceride fatty acid turnover in density less than 1.006 lipoproteins should delineate the role of plasma lipid transport in milk fat synthesis. High fat diets protected from rumen biohydrogenation have proven to be a useful approach in studying ruminant fat metabolism and may be used more extensively to elucidate the role of cholesterol in plasma lipid transport and the metabolism of essential fatty acids in ruminants. PMID:4477

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

    SciTech Connect

    Viswanathan, H.S.

    1995-12-31

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

  20. Mass transfer kinetics during osmotic dehydration of pomegranate arils.

    PubMed

    Mundada, Manoj; Hathan, Bahadur Singh; Maske, Swati

    2011-01-01

    The mass transfer kinetics during osmotic dehydration of pomegranate arils in osmotic solution of sucrose was studied to increase palatability and shelf life of arils. The freezing of the whole pomegranate at -18 °C was carried out prior to osmotic dehydration to increase the permeability of the outer cellular layer of the arils. The osmotic solution concentrations used were 40, 50, 60°Bx, osmotic solution temperatures were 35, 45, 55 °C. The fruit to solution ratio was kept 1:4 (w/w) during all the experiments and the process duration varied from 0 to 240 min. Azuara model and Peleg model were the best fitted as compared to other models for water loss and solute gain of pomegranate arils, respectively. Generalized Exponential Model had an excellent fit for water loss ratio and solute gain ratio of pomegranate arils. Effective moisture diffusivity of water as well as solute was estimated using the analytical solution of Fick's law of diffusion. For above conditions of osmotic dehydration, average effective diffusivity of water loss and solute gain varied from 2.718 × 10(-10) to 5.124 × 10(-10) m(2)/s and 1.471 × 10(-10) to 5.147 × 10(-10) m(2)/s, respectively. The final product was successfully utilized in some nutritional formulations such as ice cream and bakery products. PMID:21535673

  1. Biological conversion of synthesis gas. Mass transfer/kinetic studies

    SciTech Connect

    Klasson, K.T.; Basu, R.; Johnson, E.R.; Clausen, E.C.; Gaddy, J.L.

    1992-03-01

    Mass transfer and kinetic studies were carried out for the Rhodospirillum rubrum and Chlorobium thiosulfatophilum bacterial systems. R. rubrum is a photosynthetic anaerobic bacterium which catalyzes the biological water gas shift reaction: CO + H{sub 2}0 {yields} CO{sub 2} + H{sub 2}. C. thiosulfatophilum is also a H{sub 2}S and COS to elemental sulfur. The growth of R. rubrum may be satisfactorily carried out at 25{degree} and 30{degree}C, while CO uptake and thus the conversion of CO best occurs at temperatures of either 30{degree}, 32{degree} or 34{degree}C. The rate of conversion of COs and H{sub 2}O to CO{sub 2} and H{sub 2}S may be modeled by a first order rate expression. The rate constant at 30{degree}C was found to be 0.243 h{sup {minus}1}. The growth of C. thiosulfatophilum may be modeled in terms of incoming light intensity using a Monod equation: {mu} = {sub 351} + I{sub o}/{sup 0.152}I{sub o}. Comparisons of the growth of R. rubrum and C. thiosulfatophilum shows that the specific growth rate of C. thiosulfatophilum is much higher at a given light intensity.

  2. GROUNDWATER MASS TRANSPORT AND EQUILIBRIUM CHEMISTRY MODEL FOR MULTICOMPONENT SYSTEMS

    EPA Science Inventory

    A mass transport model, TRANQL, for a multicomponent solution system has been developed. The equilibrium interaction chemistry is posed independently of the mass transport equations which leads to a set of algebraic equations for the chemistry coupled to a set of differential equ...

  3. DIRECT COMPARISON OF KINETIC AND LOCAL EQUILIBRIUM FORMULATIONS FOR SOLUTE TRANSPORT AFFECTED BY SURFACE REACTIONS.

    USGS Publications Warehouse

    Bahr, Jean M.; Rubin, Jacob

    1987-01-01

    Modeling transport of reacting solutes in porous media often requires a choice between models based on the local equilibrium assumption (LEA) and models involving reaction kinetics. Direct comparison of the mathematical formulations for these two types of transport models can aid in this choice. For cases of transport affected by surface reaction, such a comparison is made possible by a new derivation procedure. This procedure yields a kinetics-based formulation that is the sum of the LEA formulation and one or more kinetically influenced terms. The dimensionless form of the new kinetics-based formulation facilitates identification of critical parameter groupings which control the approach to transport behavior consistent with LEA model predictions. Results of numerical experiments demonstrate that criteria for LEA applicability can be expressed conveniently in terms of these parameter groupings. The derivation procedure is demonstrated for examples of surface reactions including first-order reversible sorption, Langmuir-type kinetics and binary, homovalent ion exchange.

  4. Pore-Scale Investigation of Mass Transport and Electrochemistry in a Solid Oxide Fuel Cell Anode

    SciTech Connect

    Grew, Kyle N.; Joshi, Abhijit S.; Peracchio, Aldo A.; Chiu, Wilson K. S.

    2009-10-31

    The development and validation of a model for the study of pore-scale transport phenomena and electrochemistry in a Solid Oxide Fuel Cell (SOFC) anode are presented in this work. This model couples mass transport processes with a detailed reaction mechanism, which is used to model the electrochemical oxidation kinetics. Detailed electrochemical oxidation reaction kinetics, which is known to occur in the vicinity of the three-phase boundary (TPB) interfaces, is discretely considered in this work. The TPB regions connect percolating regions of electronic and ionic conducting phases of the anode, nickel (Ni) and yttria-stabilized zirconia (YSZ), respectively; with porous regions supporting mass transport of the fuel and product. A two-dimensional (2D), multi-species lattice Boltzmann method (LBM) is used to describe the diffusion process in complex pore structures that are representative of the SOFC anode. This diffusion model is discretely coupled to a kinetic electrochemical oxidation mechanism using localized flux boundary conditions. The details of the oxidation kinetics are prescribed as a function of applied activation overpotential and the localized hydrogen and water mole fractions. This development effort is aimed at understanding the effects of the anode microstructure within TPB regions. This work describes the methods used so that future studies can consider the details of SOFC anode microstructure.

  5. Computational methods for multiphase equilibrium and kinetics calculations for geochemical and reactive transport applications

    NASA Astrophysics Data System (ADS)

    Leal, Allan; Saar, Martin

    2016-04-01

    Computational methods for geochemical and reactive transport modeling are essential for the understanding of many natural and industrial processes. Most of these processes involve several phases and components, and quite often requires chemical equilibrium and kinetics calculations. We present an overview of novel methods for multiphase equilibrium calculations, based on both the Gibbs energy minimization (GEM) approach and on the solution of the law of mass-action (LMA) equations. We also employ kinetics calculations, assuming partial equilibrium (e.g., fluid species in equilibrium while minerals are in disequilibrium) using automatic time stepping to improve simulation efficiency and robustness. These methods are developed specifically for applications that are computationally expensive, such as reactive transport simulations. We show how efficient the new methods are, compared to other algorithms, and how easy it is to use them for geochemical modeling via a simple script language. All methods are available in Reaktoro, a unified open-source framework for modeling chemically reactive systems, which we also briefly describe.

  6. Kinetic Isotope Effect on Transport Mediated by Clc-Type H+/CL- Exchangers

    NASA Astrophysics Data System (ADS)

    Picollo, Alessandra; Malvezzi, Mattia; Accardi, Alessio

    2013-01-01

    CLC transporters mediate the stoichiometric exchange of 2 Cl- ions for 1 H+ across the membranes of cellular compartments, mostly endosomes and lysosomes. Despite intense biophysical, structural and electrophysiological scrutiny the H+ transfer mechanism of these exchangers remains largely unknown. Previous work showed that two conserved Glutamates define the extremities of the H+ pathway in CLC exchangers. However, we don't know whether H+ transfer between these residues takes place along a series of protonatable moieties, via a Grotthuss mechanism and by diffusion of an H3+O cation and if at any step H+ tunneling plays a role. To differentiate between these possible mechanisms we measured the deuterium kinetic isotope effect on the transport rate of CLC-ec1 and CLC-5, respectively a prokaryotic and a eukaryotic CLC exchanger. We found that transport mediated by both proteins is slowed by ˜20-40% when H2O is replaced by D2O. This result suggests that the rate limiting step for H+ transport takes place along a hydrogen-bonded pathway, possibly formed by water molecules. However, we found that the voltage dependence of CLC-5 inhibition by extracellular H+ is eliminated by this substitution. This suggests that the voltage dependence of this process arises from a mechanism that is exquisitely sensitive to particle mass such as proton tunneling.

  7. Density Functional Theory Calculations of Mass Transport in UO2

    SciTech Connect

    Andersson, Anders D.; Dorado, Boris; Uberuaga, Blas P.; Stanek, Christopher R.

    2012-06-26

    In this talk we present results of density functional theory (DFT) calculations of U, O and fission gas diffusion in UO{sub 2}. These processes all impact nuclear fuel performance. For example, the formation and retention of fission gas bubbles induce fuel swelling, which leads to mechanical interaction with the clad thereby increasing the probability for clad breach. Alternatively, fission gas can be released from the fuel to the plenum, which increases the pressure on the clad walls and decreases the gap thermal conductivity. The evolution of fuel microstructure features is strongly coupled to diffusion of U vacancies. Since both U and fission gas transport rates vary strongly with the O stoichiometry, it is also important to understand O diffusion. In order to better understand bulk Xe behavior in UO{sub 2{+-}x} we first calculate the relevant activation energies using DFT techniques. By analyzing a combination of Xe solution thermodynamics, migration barriers and the interaction of dissolved Xe atoms with U, we demonstrate that Xe diffusion predominantly occurs via a vacancy-mediated mechanism. Since Xe transport is closely related to diffusion of U vacancies, we have also studied the activation energy for this process. In order to explain the low value of 2.4 eV found for U migration from independent damage experiments (not thermal equilibrium) the presence of vacancy clusters must be included in the analysis. Next we investigate species transport on the (111) UO{sub 2} surface, which is motivated by the formation of small voids partially filled with fission gas atoms (bubbles) in UO{sub 2} under irradiation. Surface diffusion could be the rate-limiting step for diffusion of such bubbles, which is an alternative mechanism for mass transport in these materials. As expected, the activation energy for surface diffusion is significantly lower than for bulk transport. These results are further discussed in terms of engineering-scale fission gas release models

  8. Computational implementation of interfacial kinetic transport theory for water vapour transport in porous media

    PubMed Central

    Albaalbaki, Bashar; Hill, Reghan J.

    2014-01-01

    A computational framework is developed for applying interfacial kinetic transport theory to predict water vapour permeability of porous media. Modified conservation equations furnish spatially periodic disturbances from which the average flux and, thus, the effective diffusivity is obtained. The equations are solved exactly for a model porous medium comprising parallel layers of gas and solid with arbitrary solid volume fraction. From the microscale effective diffusivity, a two-point boundary-value problem is solved at the macroscale to furnish the water vapour transport rate in membranes subjected to a finite RH differential. Then, the microscale model is implemented using a computational framework (extended finite-element method) to examine the role of particle size, aspect ratio and positioning for periodic arrays of aligned super-ellipses (model particles that pack with high density). We show that the transverse water vapour permeability can be reduced by an order of magnitude only when fibres with a high-aspect ratio cross section are packed in a periodic staggered configuration. Maximum permeability is achieved at intermediate micro-structural length scales, where gas-phase diffusion is enhanced by surface diffusion, but not limited by interfacial-exchange kinetics. The two-dimensional computations demonstrated here are intended to motivate further efforts to develop efficient computational solutions for realistic three-dimensional microstructures. PMID:24399918

  9. Kinetic and thermodynamic assessment of binding of serotonin transporter inhibitors.

    PubMed

    Martin, Renee S; Henningsen, Robert A; Suen, Alexander; Apparsundaram, Subbu; Leung, Becky; Jia, Zhongjiang; Kondru, Rama K; Milla, Marcos E

    2008-12-01

    Several serotonin reuptake inhibitors are in clinical use for treatment of depression and anxiety disorders. However, to date, reported pharmacological differentiation of these ligands has focused mainly on their equilibrium binding affinities for the serotonin transporter. This study takes a new look at antidepressant binding modes using radioligand binding assays with [(3)H]S-citalopram to determine equilibrium and kinetic rate constants across multiple temperatures. The observed dissociation rate constants at 26 degrees C fall into a narrow range for all molecules. Conversely, association rate constants generally decreased with increasing equilibrium binding affinities. Consistent with this, the measured activation energy for S-citalopram association was relatively large (19.5 kcal . mol(-1)), suggesting conformational change upon ligand binding. For most of the drugs, including citalopram, the enthalpy (DeltaH(O)) and entropy (-TDeltaS(O)) contributions to reaction energetics were determined by van't Hoff analyses to be roughly equivalent (25-75% DeltaG(O)) and to correlate (positively for enthalpy) with the polar surface area of the drug. However, the binding of the drug fluvoxamine was predominantly entropically driven. When these data are considered in the context of the physicochemical properties of these ligands, two distinct binding modes can be proposed. The citalopram-type binding mode probably uses a polar binding pocket that allows charged or polar interactions between ligand and receptor with comparatively small loss in enthalpy due to dehydration. The fluvoxamine-type binding mode is fueled by energy released upon burying hydrophobic ligand moieties into a binding pocket that is flexible enough to suffer minimal loss in entropy from conformational constraint. PMID:18801948

  10. Improved kinetic neoclassical transport calculation for a low-collisionality QH-mode pedestal

    DOE PAGESBeta

    Battaglia, D. J.; Burrell, K. H.; Chang, C. S.; deGrassie, J. S.; Grierson, B. A.; Groebner, R. J.; Hager, R.

    2016-07-15

    The role of neoclassical, anomalous and neutral transport to the overall H-mode pedestal and scrape-off layer (SOL) structure in an ELM-free QH-mode discharge on DIII-D is explored using XGC0, a 5D full-f multi-species particle-in-cell drift-kinetic solver with self-consistent neutral recycling and sheath potentials. The work in this paper builds on previous work aimed at achieving quantitative agreement between the flux-driven simulation and the experimental electron density, impurity density and orthogonal measurements of impurity temperature and flow profiles. Improved quantitative agreement is achieved by performing the calculations with a more realistic electron mass, larger neutral density and including finite-Larmor-radius corrections self-consistentlymore » in the drift-kinetic motion of the particles. Consequently, the simulations provide stronger evidence that the radial electric field (E-r) in the pedestal is primarily established by the required balance between the loss of high-energy tail main ions against a pinch of colder main ions and impurities. The kinetic loss of a small population of ions carrying a large proportion of energy and momentum leads to a separation of the particle and energy transport rates and introduces a source of intrinsic edge torque. Ion orbit loss and finite orbit width effects drive the energy distributions away from Maxwellian, and describe the anisotropy, poloidal asymmetry and local minimum near the separatrix observed in the T-i profile.« less

  11. Microbial respiration and dissolution precipitation reactions of minerals: thermo-kinetics and reactive transport modelling

    NASA Astrophysics Data System (ADS)

    Azaroual, M. M.; Parmentier, M.; Andre, L.; Croiset, N.; Pettenati, M.; Kremer, S.

    2010-12-01

    Microbial processes interact closely with abiotic geochemical reactions and mineralogical transformations in several hydrogeochemical systems. Reactive transport models are aimed to analyze these complex mechanisms integrating as well as the degradation of organic matter as the redox reactions involving successive terminal electron acceptors (TEAPs) mediated by microbes through the continuum of unsaturated zone (soil) - saturated zone (aquifer). The involvement of microbial processes in reactive transport in soil and subsurface geologic greatly complicates the mastery of the major mechanisms and the numerical modelling of these systems. The introduction of kinetic constraints of redox reactions in aqueous phase requires the decoupling of equilibrium reactions and the redefinition of mass balance of chemical elements including the concept of basis species and secondary species of thermodynamic databases used in geochemical modelling tools. An integrated methodology for modelling the reactive transport has been developed and implemented to simulate the transfer of arsenic, denitrification processes and the role of metastable aqueous sulfur species with pyrite and organic matter as electron donors entities. A mechanistic rate law of microbial respiration in various geochemical environments was used to simulate reactive transport of arsenic, nitrate and organic matter combined to the generalized rate law of mineral dissolution - precipitation reactions derived from the transition state theory was used for dissolution - precipitation of silica, aluminosilicate, carbonate, oxyhydroxide, and sulphide minerals. The kinetic parameters are compiled from the literature measurements based on laboratory constrained experiments and field observations. Numerical simulations, using the geochemical software PHREEQC, were performed aiming to identify the key reactions mediated by microbes in the framework of in the first hand the concept of the unsaturated - saturated zones of an

  12. Transport in Halobacterium Halobium: Light-Induced Cation-Gradients, Amino Acid Transport Kinetics, and Properties of Transport Carriers

    NASA Technical Reports Server (NTRS)

    Lanyi, Janos K.

    1977-01-01

    Cell envelope vesicles prepared from H. halobium contain bacteriorhodopsin and upon illumination protons are ejected. Coupled to the proton motive force is the efflux of Na(+). Measurements of Na-22 flux, exterior pH change, and membrane potential, Delta(psi) (with the dye 3,3'-dipentyloxadicarbocyanine) indicate that the means of Na(+) transport is sodium/proton exchange. The kinetics of the pH changes and other evidence suggests that the antiport is electrogenic (H(+)/Na(++ greater than 1). The resulting large chemical gradient for Na(+) (outside much greater than inside), as well as the membrane potential, will drive the transport of 18 amino acids. The I9th, glutamate, is unique in that its accumulation is indifferent to Delta(psi): this amino acid is transported only when a chemical gradient for Na(+) is present. Thus, when more and more NaCl is included in the vesicles glutamate transport proceeds with longer and longer lags. After illumination the gradient of H+() collapses within 1 min, while the large Na(+) gradient and glutamate transporting activity persists for 10- 15 min, indicating that proton motive force is not necessary for transport. A chemical gradient of Na(+), arranged by suspending vesicles loaded with KCl in NaCl, drives glutamate transport in the dark without other sources of energy, with V(sub max) and K(sub m) comparable to light-induced transport. These and other lines of evidence suggest that the transport of glutamate is facilitated by symport with Na(+), in an electrically neutral fashion, so that only the chemical component of the Na(+) gradient is a driving force.

  13. Kinetic and mass transfer parameters of maltotriose hydrolysis catalyzed by glucoamylase immobilized on macroporous silica and wrapped in pectin gel.

    PubMed

    Gonçalves, L R; Suzuki, G S; Giordano, R C; Giordano, R L

    2001-01-01

    Kinetic and mass transport parameters were estimated for maltotriose hydrolysis using glucoamylase immobilized on macroporous silica and wrapped in pectin gel at 30 degrees C. Free enzyme assays were used to obtain the intrinsic kinetic parameters of a Michaelis-Menten equation, with product inhibition by glucose. The uptake method, based on transient experimental data, was employed in the estimation of mass transfer parameters. Effective diffusivities of maltotriose in pectin gel were estimated by fitting a classical diffusion model to experimental data of maltotriose diffusion into particles of pectin gel in the absence of silica. The effective diffusivities of maltotriose in silica were obtained after fitting a bidisperse model to experimental data of maltotriose hydrolysis using glucoamylase immobilized in silica and wrapped in pectin gel. PMID:11963897

  14. Estimation of moisture transport coefficients in porous materials using experimental drying kinetics

    NASA Astrophysics Data System (ADS)

    Zaknoune, A.; Glouannec, P.; Salagnac, P.

    2012-02-01

    From experimental drying kinetics, an inverse technique is used to evaluate the moisture transport coefficients in building hygroscopic porous materials. Based on the macroscopic approach developed by Whitaker, a one-dimensional mathematical model is developed to predict heat and mass transfers in porous material. The parameters identification is made by the minimisation of the square deviation between numerical and experimental values of the surface temperature and the average moisture content. Two parameters of an exponential function describing the liquid phase transfer and one parameter relative to the diffusion of the vapour phase are identified. To ensure the feasibility of the estimation method, it is initially validated with cellular concrete and applied to lime paste.

  15. Electric current induced forward and anomalous backward mass transport

    NASA Astrophysics Data System (ADS)

    Somaiah, Nalla; Sharma, Deepak; Kumar, Praveen

    2016-05-01

    Multilayered test samples were fabricated in form of standard Blech structure, where W was used as the interlayer between SiO2 substrate and Cu film. Electromigration test was performed at 250 °C by passing an electric current with a nominal density of 3.9  ×  1010 A m‑2. In addition to the regular electromigration induced mass transport ensuing from the cathode towards the anode, we also observed anomalous mass transport from the anode to the cathode, depleting Cu from the anode as well. We propose an electromigration-thermomigration coupling based reasoning to explain the observed mass transport.

  16. Enhancement of binding kinetics on affinity substrates by laser point heating induced transport.

    PubMed

    Wang, Bu; Cheng, Xuanhong

    2016-03-01

    Enhancing the time response and detection limit of affinity-binding based biosensors is an area of active research. For diffusion limited reactions, introducing active mass transport is an effective strategy to reduce the equilibration time and improve surface binding. Here, a laser is focused on the ceiling of a microchamber to generate point heating, which introduces natural advection and thermophoresis to promote mass transport to the reactive floor. We first used the COMSOL simulation to study how the kinetics of ligand binding is influenced by the optothermal effect. Afterwards, binding of biotinylated nanoparticles to NeutrAvidin-treated substrates is quantitatively measured with and without laser heating. It is discovered that laser induced point heating reduces the reaction half-life locally, and the reduction improves with the natural advection velocity. In addition, non-uniform ligand binding on the substrate is induced by the laser with predictable binding patterns. This optothermal strategy holds promise to improve the time-response and sensitivity of biosensors and microarrays. PMID:26898559

  17. A KINETIC MODEL FOR CELL DENSITY DEPENDENT BACTERIAL TRANSPORT IN POROUS MEDIA

    EPA Science Inventory

    A kinetic transport model with the ability to account for variations in cell density of the aqueous and solid phases was developed for bacteria in porous media. Sorption kinetics in the advective-dispersive-sorptive equation was described by assuming that adsorption was proportio...

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

    SciTech Connect

    Viswanathan, H.S.

    1996-08-01

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

  19. Bilayer mass transport model for determining swelling and diffusion in coated, ultrathin membranes.

    PubMed

    Nadermann, Nichole K; Chan, Edwin P; Stafford, Christopher M

    2015-02-18

    Water transport and swelling properties of an ultrathin, selective polyamide layer with a hydrophilic polymer coating, i.e., a polymer bilayer, are studied using quartz crystal microbalance with dissipation (QCM-D). Specifically, QCM-D is used to measure the dynamic and equilibrium change in mass in a series of differential sorption experiments to determine the dependence of the apparent diffusion coefficient and equilibrium swelling of the bilayer as a function of the water vapor activity. To determine transport properties specific to the polyamide layer, sorption kinetics of the bilayer was modeled with a bilayer mass transport model. The swelling and water diffusion coefficients are interpreted according to the Painter-Shenoy polymer network swelling model and the solution-diffusion model, respectively. PMID:25597964

  20. Mass transport by mode-2 internal solitary-like waves

    NASA Astrophysics Data System (ADS)

    Deepwell, David; Stastna, Marek

    2016-05-01

    We present the first three-dimensional numerical simulations of the mass transport capabilities of mode-2 waves formed by a lock-release mechanism with both single and double pycnocline stratifications. Single pycnoclines and double pycnoclines with a small spacing between the pycnocline centres were found to exhibit large Lee instabilities which formed during the collapse of the intermediate density region. These instabilities led to the generation of vorticity dipoles across the mid-depth, and thereby contributed to the reduction in the mass transported by the wave. A double pycnocline with a separation of approximately 12% of the depth between the two pycnocline centres was found to transport a passive tracer optimally for the longest time-period. Increasing Schmidt number correlated with increasing mass transport, while decreasing the tracer diffusivity led to increasing mass transport, but only when a trapped core existed. Contrasted two-dimensional simulations reveal that in certain cases, most noticeably the optimal transport case, the mass transport is significantly different from the corresponding three-dimensional simulation.

  1. Implementation of an anomalous radial transport model for continuum kinetic edge codes

    NASA Astrophysics Data System (ADS)

    Bodi, K.; Krasheninnikov, S. I.; Cohen, R. H.; Rognlien, T. D.

    2007-11-01

    Radial plasma transport in magnetic fusion devices is often dominated by plasma turbulence compared to neoclassical collisional transport. Continuum kinetic edge codes [such as the (2d,2v) transport version of TEMPEST and also EGK] compute the collisional transport directly, but there is a need to model the anomalous transport from turbulence for long-time transport simulations. Such a model is presented and results are shown for its implementation in the TEMPEST gyrokinetic edge code. The model includes velocity-dependent convection and diffusion coefficients expressed as a Hermite polynominals in velocity. The specification of the Hermite coefficients can be set, e.g., by specifying the ratio of particle and energy transport as in fluid transport codes. The anomalous transport terms preserve the property of no particle flux into unphysical regions of velocity space. TEMPEST simulations are presented showing the separate control of particle and energy anomalous transport, and comparisons are made with neoclassical transport also included.

  2. MODELLING SEDIMENT TRANSPORT FOR THE LAKE MICHIGAN MASS BALANCE PROJECT

    EPA Science Inventory

    A sediment transport model is one component of the overall ensemble of models being developed for the Lake Michigan Mass Balance. The SEDZL model is being applied to simulate the fine-grained sediment transport in Lake Michigan for the 1982-1983 and 1994-1995 periods. Model perf...

  3. Mass Transportation Operators' Beliefs about Visual Impairment.

    ERIC Educational Resources Information Center

    Almon, Pamela A.

    2001-01-01

    A study investigated 171 mass transit operators' beliefs about blindness and the factors that may influence their beliefs. There were statistically significant differences among transit operators' beliefs on the basis of the operators' ethnicity. White participants had significantly fewer irrational beliefs about blindness than Hispanic and…

  4. Mass Distribution and Mass Transport in the Earth System: Recent Scientific Progress Due to Interdisciplinary Research

    NASA Astrophysics Data System (ADS)

    Kusche, Jürgen; Klemann, Volker; Sneeuw, Nico

    2014-11-01

    This Special Issue on "Mass Distribution and Mass Transport in the Earth System: Recent Scientific Progress due to Interdisciplinary Research" reports a number of findings resulting from a collaborative effort run from 2006 until 2013, in the framework of the DFG Priority Program 1257 "Mass Distribution and Mass Transport in the Earth System". Contributions have been arranged along five lines, i.e. (1) improvements in geodesy: satellite mass monitoring through gravimetry and altimetry, (2) applications in large-scale hydrology, (3) applications in solid Earth research, (4) applications in cryospheric research, (5) applications in ocean sciences.

  5. Mass-Transport Properties In Growth Of Crystals From Vapors

    NASA Technical Reports Server (NTRS)

    Wiedemeier, H.

    1992-01-01

    Brief report summarizes results of experimental and theoretical studies of mass-transport properties of GeSe/Gel4 and Hg0.8Cd0.2Te systems in connection with growth of crystals in closed ampoules. Primary emphasis in studies was on thermochemical analyses, on development of mathematical models to predict diffusion-limited mass transport, and on comparison of theoretically predicted with experimental fluxes. Results applied to design, preparation, performance, and analysis of crystal-growth experiments of semiconducting materials on Earth and in outer space. Model extended to predict mass flux and overall composition of transport products of Hg0.8Cd0.2Te transport system.

  6. Space Geodesy Monitoring Mass Transport in Global Geophysical Fluids

    NASA Technical Reports Server (NTRS)

    Chao, Benjamin F.

    2004-01-01

    Mass transports occurring in the atmosphere-hydrosphere-cryosphere-solid Earth-core system (the 'global geophysical fluids') are important geophysical phenomena. They occur on all temporal and spatial scales. Examples include air mass and ocean circulations, oceanic and solid tides, hydrological water and idsnow redistribution, mantle processes such as post-glacial rebound, earthquakes and tectonic motions, and core geodynamo activities. The temporal history and spatial pattern of such mass transport are often not amenable to direct observations. Space geodesy techniques, however, have proven to be an effective tool in monitorihg certain direct consequences of the mass transport, including Earth's rotation variations, gravitational field variations, and the geocenter motion. Considerable advances have been made in recent years in observing and understanding of these geodynamic effects. This paper will use several prominent examples to illustrate the triumphs in research over the past years under a 'Moore's law' in space geodesy. New space missions and projects promise to further advance our knowledge about the global mass transports. The latter contributes to our understanding of the geophysical processes that produce and regulate the mass transports, as well as of the solid Earth's response to such changes in terms of Earth's mechanical properties.

  7. Kinetics of hot-gas desulfurization sorbents for transport reactors

    SciTech Connect

    K.C. Kwon

    2000-01-01

    Hot-gas desulfurization for the integrated gasification combined cycle (IGCC) process has been investigated by many researchers to remove effectively hydrogen sulfide with various metal oxide sorbents at elevated temperatures. Various metal oxide sorbents are formulated with metal oxides such as Fe, Co, Zn, and Ti. Initial reaction kinetics of formulated sorbents with hydrogen sulfide is studied in the presence of various amounts of moisture and hydrogen at various reaction temperatures. The objectives of this research are to study initial reaction kinetics for a sorbent-hydrogen sulfide heterogeneous reaction system, to investigate effects of concentrations of hydrogen sulfide, hydrogen, and moisture on dynamic absorption of H{sub 2}S into sorbents, to understand effects of space time of reaction gas mixtures on initial reaction kinetics of the sorbent-hydrogen sulfide system, and to evaluate effects of temperature and sorbent amounts on dynamic absorption of H{sub 2}S into sorbents. Experimental data on initial reaction kinetics of hydrogen sulfide with metal oxide sorbents were obtained with a 0.83-cm{sup 3} differential reactor. The reactivity of MCRH-67 sorbent and AHI-1 was examined. These sorbents were obtained from the Research Triangle Institute (RTI). The sorbents in the form of 70 {micro}m particles are reacted with 1,000--4,000 ppm hydrogen sulfide at 450--600 C. The range of space time of reaction gas mixtures is 0.03--0.09 s. The range of reaction duration is 4--14,400 s.

  8. Lithium mass transport in ceramic breeder materials

    SciTech Connect

    Blackburn, P.E.; Johnson, C.E.

    1990-01-01

    The objective of this activity is to measure the lithium vaporization from lithium oxide breeder material under differing temperature and moisture partial pressure conditions. Lithium ceramics are being investigated for use as tritium breeding materials. The lithium is readily converted to tritium after reacting with a neutron. With the addition of 1000 ppM H{sub 2} to the He purge gas, the bred tritium is readily recovered from the blanket as HT and HTO above 400{degree}C. Within the solid, tritium may also be found as LiOT which may transport lithium to cooler parts of the blanket. The pressure of LiOT(g), HTO(g), or T{sub 2}O(g) above Li{sub 2}O(s) is the same as that for reactions involving hydrogen. In our experiments we were limited to the use of hydrogen. The purpose of this work is to investigate the transport of LiOH(g) from the blanket material. 8 refs., 1 fig., 3 tabs.

  9. A First Principles Study of Mass Transport in the Dehydrogenation of Lithium Amides and Lithium Alanates

    NASA Astrophysics Data System (ADS)

    Rolih, Biljana

    The pursuit of competitive alternatives to energy derived from the combustion of fossil fuels, has led to a great variety of new technologies. Exceptional develop- ments in electrochemical storage and production promise to lead to clean burning passenger vehicles. The high chemical density of a hydrogen fuel cell enables it to meet current standards for driving range and weight required of vehicles, making it an excellent candidate for universal application in the automotive industry. One of the biggest obstacles the fuel cell industry has yet to overcome is the means of practical hydrogen storage. Solid state metal hydrides are a class of materials that show potential for both economic and practical hydrogen storage. The search for the ideal metal hydride is defined by thermodynamic and kinetic constraints, since the requirements for a viable system are a rapid release of hydrogen in the temperature range of -40°C, to 80°C. First-principles density functional theory is an excellent method for gaining insight into the kinetics and thermodynamics of metal hydride solid state reactions. In the work presented here, density functional theory is used to explore formation energies, concentrations and migration barriers of metal hydrides. In particular, the following systems were analyzed: • Li - N - H It is well known that the reactive hydride composite LiNH 2 + LiH reversibly releases a large amount of hydrogen gas, with more favorable thermodynamics than LiNH2 alone. Kinetics of mass transport during the dehydrogenation of LiNH2 + LiH are investigated. A model is developed for determining activation energies of native defects in bulk crystals. In order to establish whether mass transport is the rate-limiting step in the dehydrogenation reaction, results are compared to experimental values. • Li - Al - H Kinetics of mass transport during the dehydrogenation of the metal hydride LiAlH2 are investigated. It is known that LiAlH4 endothermically decomposes via a two

  10. Kinetically influenced terms for solute transport affected by heterogeneous and homogeneous classical reactions

    USGS Publications Warehouse

    Bahr, J.M.

    1990-01-01

    This paper extends a four-step derivation procedure, previously presented for cases of transport affected by surface reactions, to transport problems involving homogeneous reactions. Derivations for these classes of reactions are used to illustrate the manner in which mathematical differences between reaction classes are reflected in the mathematical derivation procedures required to identify kinetically influenced terms. Simulation results for a case of transport affected by a single solution phase complexation reaction and for a case of transport affected by a precipitation-dissolution reaction are used to demonstrate the nature of departures from equilibrium-controlled transport as well as the use of kinetically influenced terms in determining criteria for the applicability of the local equilibrium assumption. A final derivation for a multireaction problem demonstrates the application of the generalized procedure to a case of transport affected by reactions of several classes. -from Author

  11. Coupling of kinetic Monte Carlo simulations of surface reactions to transport in a fluid for heterogeneous catalytic reactor modeling

    NASA Astrophysics Data System (ADS)

    Schaefer, C.; Jansen, A. P. J.

    2013-02-01

    We have developed a method to couple kinetic Monte Carlo simulations of surface reactions at a molecular scale to transport equations at a macroscopic scale. This method is applicable to steady state reactors. We use a finite difference upwinding scheme and a gap-tooth scheme to efficiently use a limited amount of kinetic Monte Carlo simulations. In general the stochastic kinetic Monte Carlo results do not obey mass conservation so that unphysical accumulation of mass could occur in the reactor. We have developed a method to perform mass balance corrections that is based on a stoichiometry matrix and a least-squares problem that is reduced to a non-singular set of linear equations that is applicable to any surface catalyzed reaction. The implementation of these methods is validated by comparing numerical results of a reactor simulation with a unimolecular reaction to an analytical solution. Furthermore, the method is applied to two reaction mechanisms. The first is the ZGB model for CO oxidation in which inevitable poisoning of the catalyst limits the performance of the reactor. The second is a model for the oxidation of NO on a Pt(111) surface, which becomes active due to lateral interaction at high coverages of oxygen. This reaction model is based on ab initio density functional theory calculations from literature.

  12. Coupling of kinetic Monte Carlo simulations of surface reactions to transport in a fluid for heterogeneous catalytic reactor modeling.

    PubMed

    Schaefer, C; Jansen, A P J

    2013-02-01

    We have developed a method to couple kinetic Monte Carlo simulations of surface reactions at a molecular scale to transport equations at a macroscopic scale. This method is applicable to steady state reactors. We use a finite difference upwinding scheme and a gap-tooth scheme to efficiently use a limited amount of kinetic Monte Carlo simulations. In general the stochastic kinetic Monte Carlo results do not obey mass conservation so that unphysical accumulation of mass could occur in the reactor. We have developed a method to perform mass balance corrections that is based on a stoichiometry matrix and a least-squares problem that is reduced to a non-singular set of linear equations that is applicable to any surface catalyzed reaction. The implementation of these methods is validated by comparing numerical results of a reactor simulation with a unimolecular reaction to an analytical solution. Furthermore, the method is applied to two reaction mechanisms. The first is the ZGB model for CO oxidation in which inevitable poisoning of the catalyst limits the performance of the reactor. The second is a model for the oxidation of NO on a Pt(111) surface, which becomes active due to lateral interaction at high coverages of oxygen. This reaction model is based on ab initio density functional theory calculations from literature. PMID:23406093

  13. Coupling of kinetic Monte Carlo simulations of surface reactions to transport in a fluid for heterogeneous catalytic reactor modeling

    SciTech Connect

    Schaefer, C.; Jansen, A. P. J.

    2013-02-07

    We have developed a method to couple kinetic Monte Carlo simulations of surface reactions at a molecular scale to transport equations at a macroscopic scale. This method is applicable to steady state reactors. We use a finite difference upwinding scheme and a gap-tooth scheme to efficiently use a limited amount of kinetic Monte Carlo simulations. In general the stochastic kinetic Monte Carlo results do not obey mass conservation so that unphysical accumulation of mass could occur in the reactor. We have developed a method to perform mass balance corrections that is based on a stoichiometry matrix and a least-squares problem that is reduced to a non-singular set of linear equations that is applicable to any surface catalyzed reaction. The implementation of these methods is validated by comparing numerical results of a reactor simulation with a unimolecular reaction to an analytical solution. Furthermore, the method is applied to two reaction mechanisms. The first is the ZGB model for CO oxidation in which inevitable poisoning of the catalyst limits the performance of the reactor. The second is a model for the oxidation of NO on a Pt(111) surface, which becomes active due to lateral interaction at high coverages of oxygen. This reaction model is based on ab initio density functional theory calculations from literature.

  14. NO sub x -char reactions: Kinetics and transport aspects

    SciTech Connect

    Calo, J.M.; Suuberg, E.M.

    1990-01-01

    The present project is motivated by the need to reduce NO{sub x} emissions from combustors, especially coal combustors. Reactions with carbon are known to be effective at reducing No to N{sub 2}, and remain interesting candidates in a wide variety of possible applications. These reactions are known to be important in reducing NO{sub x} emissions from fluidized bed coal combustors, in which the coal char itself serves as the reducing agent. The principal goal of this project is to develop a mechanistic understanding of the processes by which carbons reduce NO to N{sub 2}. The carbon was a char derived from phenol-formaldehyde resin. This material has been noted to be a reasonable model for coal chars in most respects, expect that its gasification behavior is not complicated by catalytic processes due to minerals. In the first phases of the project, the global kinetics of the process were established. In more recent work, attention has been turned to the individual steps in the mechanism. Recent quarterly reports have detailed the role of both chemisorption and desorption processes in determining the course and kinetics of the process. This report continues the reporting of results obtained along these lines, and draws an important new conclusion concerning the number of separate processes involved in determining the kinetics. 40 refs., 3 figs., 2 tabs.

  15. Mass transport limitation in implantable defibrillator batteries

    NASA Astrophysics Data System (ADS)

    Schmidt, C.; Tam, G.; Scott, E.; Norton, J.; Chen, K.

    Using cells with lithium reference electrodes, the power-limiting behavior in the lithium-SVO cell was shown to be due to a rapid voltage transition at the anode. A novel test cell was developed to explore the influence of current density, bulk LiAsF 6 concentration, separator type and separator proximity to the anode on the time to onset ( τ) of the anode polarization. The results were found to follow a relationship, iτ1/2∝ Cbulk, consistent with the Sand equation. This relationship also predicts that the critical concentration of LiAsF 6, at which onset of the anode polarization occurs, is near the solubility limit of LiAsF 6 in our system (around 3.5-4.0 M). This general phenomenon was found to be quantitatively similar for two dissimilar separator types, and the anode polarization could also be induced in the absence of separator at high concentration and current density. However, it appears that τ decreases with closer proximity of the separator to the anode surface (i.e. cell stack pressure), suggesting that the effect of separator is to inhibit convective transport to and from the Li surface.

  16. Frontiers in Cancer Nanomedicine: Directing Mass Transport through Biological Barriers

    PubMed Central

    Ferrari, Mauro

    2010-01-01

    The physics of mass transport within body compartments and across biological barriers differentiates cancers from healthy tissues. Variants of nanoparticles can be manufactured in combinatorially large sets, varying only one transport-affecting design parameter at a time. Nanoparticles can also be used as building blocks for systems that perform sequences of coordinated actions, in accordance to a prescribed logic. These are referred to as Logic-Embedded Vectors “(LEV)” in the following. Nanoparticles and LEVs are ideal probes for the determination of mass transport laws in tumors, acting as imaging contrast enhancers, and can be employed for the lesion-selective delivery of therapy. Their size, shape, density and surface chemistry dominate convective transport in the blood stream, margination, cell adhesion, selective cellular uptake, as well as sub-cellular trafficking and localization. As argued here, the understanding of transport differentials in cancer, termed ‘transport oncophysics’ unveils a new promising frontier in oncology: the development of lesion-specific delivery particulates that exploit mass transport differentials to deploy treatment of greater efficacy and reduced side effects. PMID:20079548

  17. Thermodynamics and mass transfer kinetics of phenol in reversed phase liquid chromatography

    SciTech Connect

    Kaczmarski, Krzysztof; Gritti, Fabrice; Guiochon, Georges A

    2006-05-01

    The thermodynamics and the mass transfer kinetics of the chromatographic system made of phenol, in a water-acetonitrile mobile phase, on a C18 RPLC column, were studied in the temperature range from 21 to 77 C and the interstitial velocity range of 0.021 to 1.27 cm/s. The equilibrium isotherm was accurately approximated by a multilayer model assuming lateral interactions between adsorbed molecules. The parameters of the kinetics of the phenol mass transfer in this column were measured by the method of moments. These data were analyzed using the available models and correlations. It was proven that the parameters of the mass transfer kinetics measured under linear conditions could be successfully used for the prediction of the concentration profiles obtained under overloaded conditions.

  18. Investigating Mass Transport Limitations on Xylan Hydrolysis During Dilute Acid Pretreatment of Poplar

    SciTech Connect

    Mittal, Ashutosh; Pilath, Heid M.; Parent, Yves; Chatterjee, Siddharth G.; Donohoe, Bryon S.; Yarbrough, John M.; Himmel, Michael E.; Nimlos, Mark R.; Johnson, David K.

    2014-04-28

    Mass transport limitations could be an impediment to achieving high sugar yields during biomass pretreatment and thus be a critical factor in the economics of biofuels production. The objective of this work was to study the mass transfer restrictions imposed by the structure of biomass on the hydrolysis of xylan during dilute acid pretreatment of biomass. Mass transfer effects were studied by pretreating poplar wood at particle sizes ranging from 10 micrometers to 10 mm. This work showed a significant reduction in the rate of xylan hydrolysis in poplar when compared to the intrinsic rate of hydrolysis for isolated xylan that is possible in the absence of mass transfer. In poplar samples we observed no significant difference in the rates of xylan hydrolysis over more than two orders of magnitude in particle size. It appears that no additional mass transport restrictions are introduced by increasing particle size from 10 micrometers to 10 mm. This work suggests that the rates of xylan hydrolysis in biomass particles are limited primarily by the diffusion of hydrolysis products out of plant cell walls. A mathematical description is presented to describe the kinetics of xylan hydrolysis that includes transport of the hydrolysis products through biomass into the bulk solution. The modeling results show that the effective diffusion coefficient of the hydrolysis products in the cell wall is several orders of magnitude smaller than typical values in other applications signifying the role of plant cell walls in offering resistance to diffusion of the hydrolysis products.

  19. Experimental and theoretical study of the adsorption behavior and mass transfer kinetics of propranolol enantiomers on cellulase protein as the selector

    SciTech Connect

    Fornstedt, T.; Zhong, G.; Bensetiti, Z.; Guiochon, G. |

    1996-07-15

    The thermodynamics and mass transfer kinetics of the retention of the R and S enantiomers of propranolol were investigated on a system comprising an acetic acid buffer solution as mobile phase and the protein cellobiohydrolase I immobilized on silica as the stationary phase. The bi-Langmuir isotherm model fitted best to each set of single-component isotherm data. The monolayer capacity of the nonchiral type of adsorption sites was 22.9 mM. For the chiral type of sites, it was 0.24 mM for the R enantiomer and 0.64 nM for the S enantiomer. Peak tailing was observed, even at very low concentrations allowing operation of the low-capacity chiral sites under linear conditions. This tailing can be explained on the basis of heterogeneous mass transfer kinetics. At higher concentrations, which are often used in analytical applications, the isotherms on the chiral sites no longer have a linear behavior, and peak tailing is consequently more pronounced. Under those conditions, peak tailing originates from the combined effect of heterogeneous thermodynamics and heterogeneous mass transfer kinetics. These complex phenomena are explained and modeled using the transport-dispersive model with a solid film linear driving force model modified to account for heterogeneous mass transfer kinetics. The rate coefficient of the mass transfer kinetics was found to be concentration dependent. 36 refs., 5 figs., 1 tab.

  20. A finite element method for transient analysis of concurrent large deformation and mass transport in gels

    NASA Astrophysics Data System (ADS)

    Zhang, Jiaping; Zhao, Xuanhe; Suo, Zhigang; Jiang, Hanqing

    2009-05-01

    A gel is an aggregate of polymers and solvent molecules. The polymers crosslink into a three-dimensional network by strong chemical bonds and enable the gel to retain its shape after a large deformation. The solvent molecules, however, interact among themselves and with the network by weak physical bonds and enable the gel to be a conduit of mass transport. The time-dependent concurrent process of large deformation and mass transport is studied by developing a finite element method. We combine the kinematics of large deformation, the conservation of the solvent molecules, the conditions of local equilibrium, and the kinetics of migration to evolve simultaneously two fields: the displacement of the network and the chemical potential of the solvent. The finite element method is demonstrated by analyzing several phenomena, such as swelling, draining and buckling. This work builds a platform to study diverse phenomena in gels with spatial and temporal complexity.

  1. Kinetics of vertical transport and localization of electrons in strained semiconductor supperlattices

    SciTech Connect

    Gerchikov, L. G. Mamaev, Yu. A.; Yashin, Yu. P.

    2015-08-15

    The kinetics of vertical electron transport in a semiconductor superlattice is considered taking into account partial localization of electrons. The time dependences of photoemission currents from samples based on a strained semiconductor superlattice calculated by numerically solving the kinetic equation are in good agreement with experimental data. Comparison of the theory with experiment makes it possible to determine the characteristic electron localization and thermoactivation times, the diffusion length, and losses of photoelectrons in the superlattice.

  2. Theory of transport noise in membrane channels with open-closed kinetics.

    PubMed

    Frehland, E

    1979-03-21

    A theoretical approach to transport noise in kinetic systems, which has recently been developed, is applied to electric fluctuations around steady-states in membrane channels with different conductance states. The channel kinetics may be simple two state (open-closed) kinetics or more complicated. The membrane channel is considered as a sequence of binding sites separated by energy barriers over which the ions have to jump according to the usual single-file diffusion model. For simplicity the channels are assumed to act independently. In the special case of ionic movement fast compared with the channel open-closed kinetics the results agree with those derived from the usual Master equation approach to electric fluctuations in nerve membrane channels. For the simple model of channels with one binding site and two energy barries the coupling between the fluctuations coming from the open-closed kinetics and from the jump diffusion is investigated. PMID:427255

  3. Electrochemical kinetic and mass transfer model for direct ethanol alkaline fuel cell (DEAFC)

    NASA Astrophysics Data System (ADS)

    Abdullah, S.; Kamarudin, S. K.; Hasran, U. A.; Masdar, M. S.; Daud, W. R. W.

    2016-07-01

    A mathematical model is developed for a liquid-feed DEAFC incorporating an alkaline anion-exchange membrane. The one-dimensional mass transport of chemical species is modelled using isothermal, single-phase and steady-state assumptions. The anode and cathode electrochemical reactions use the Tafel kinetics approach, with two limiting cases, for the reaction order. The model fully accounts for the mixed potential effects of ethanol oxidation at the cathode due to ethanol crossover via an alkaline anion-exchange membrane. In contrast to a polymer electrolyte membrane model, the current model considers the flux of ethanol at the membrane as the difference between diffusive and electroosmotic effects. The model is used to investigate the effects of the ethanol and alkali inlet feed concentrations at the anode. The model predicts that the cell performance is almost identical for different ethanol concentrations at a low current density. Moreover, the model results show that feeding the DEAFC with 5 M NaOH and 3 M ethanol at specific operating conditions yields a better performance at a higher current density. Furthermore, the model indicates that crossover effects on the DEAFC performance are significant. The cell performance decrease from its theoretical value when a parasitic current is enabled in the model.

  4. Thermochemical conversion of biomass in smouldering combustion across scales: The roles of heterogeneous kinetics, oxygen and transport phenomena.

    PubMed

    Huang, Xinyan; Rein, Guillermo

    2016-05-01

    The thermochemical conversion of biomass in smouldering combustion is investigated here by combining experiments and modeling at two scales: matter (1mg) and bench (100g) scales. Emphasis is put on the effect of oxygen (0-33vol.%) and oxidation reactions because these are poorly studied in the literature in comparison to pyrolysis. The results are obtained for peat as a representative biomass for which there is high-quality experimental data published previously. Three kinetic schemes are explored, including various steps of drying, pyrolysis and oxidation. The kinetic parameters are found using the Kissinger-Genetic Algorithm method, and then implemented in a one-dimensional model of heat and mass transfer. The predictions are validated with thermogravimetric and bench-scale experiments and then analyzed to unravel the role of heterogeneous reaction. This is the first time that the influence of oxygen on biomass smouldering is explained in terms of both chemistry and transport phenomena across scales. PMID:26901090

  5. Diffusion mass transport in liquid phase epitaxial growth of semiconductors

    SciTech Connect

    Dost, S.; Qin, Z.; Kimura, M.

    1996-12-01

    A numerical simulation model for the mass transport occurring during the liquid phase epitaxial growth of AlGaAs is presented. The mass transport equations in the liquid and solid phases, and the relationships between concentrations and temperature obtained from the phase diagram constitute the governing equations. These equations together with appropriate interface and boundary conditions were solved numerically by the Finite Element Method. Numerical results show the importance of diffusion into the solid phase, affecting the composition of grown layers. Simulation results agree with experiments.

  6. Mass and Momentum Turbulent Transport Experiments with Confined Coaxial Jets

    NASA Technical Reports Server (NTRS)

    Johnson, B. V.; Bennett, J. C.

    1981-01-01

    Downstream mixing of coaxial jets discharging in an expanded duct was studied to obtain data for the evaluation and improvement of turbulent transport models currently used in a variety of computational procedures throughout the propulsion community for combustor flow modeling. Flow visualization studies showed four major shear regions occurring; a wake region immediately downstream of the inlet jet inlet duct; a shear region further downstream between the inner and annular jets; a recirculation zone; and a reattachment zone. A combination of turbulent momentum transport rate and two velocity component data were obtained from simultaneous measurements with a two color laser velocimeter (LV) system. Axial, radial and azimuthal velocities and turbulent momentum transport rate measurements in the r-z and r-theta planes were used to determine the mean value, second central moment (or rms fluctuation from mean), skewness and kurtosis for each data set probability density function (p.d.f.). A combination of turbulent mass transport rate, concentration and velocity data were obtained system. Velocity and mass transport in all three directions as well as concentration distributions were used to obtain the mean, second central moments, skewness and kurtosis for each p.d.f. These LV/LIF measurements also exposed the existence of a large region of countergradient turbulent axial mass transport in the region where the annular jet fluid was accelerating the inner jet fluid.

  7. Kinetic phenomena in charged particle transport in gases and plasmas

    SciTech Connect

    Petrovic, Zoran Lj.; Dujko, Sasa; Sasic, Olivera; Stojanovic, Vladimir; Malovic, Gordana

    2012-05-25

    The key difference between equilibrium (thermal) and non-equilibrium (low temperature - a.k.a. cold) plasmas is in the degree in which the shape of the cross sections influences the electron energy distribution function (EEDF). In this paper we will discuss the issue of kinetic phenomena from two different angles. The first will be how to take advantage of the strong influence and use low current data to obtain the cross sections. This is also known as the swarm technique and the product of a ''swarm analysis'' is a set of cross sections giving good number, momentum and energy balances of electrons or other charged particles. At the same time understanding the EEDF is based on the cross section data. Nevertheless sometimes the knowledge of the cross sections and even the behaviour of individual particles are insufficient to explain collective behaviour of the ensemble. The resulting ''kinetic'' effects may be used to favour certain properties of non-equilibrium plasmas and even may be used as the basis of some new plasma applications.

  8. A multi-resolution approach for optimal mass transport

    NASA Astrophysics Data System (ADS)

    Dominitz, Ayelet; Angenent, Sigurd; Tannenbaum, Allen

    2007-09-01

    Optimal mass transport is an important technique with numerous applications in econometrics, fluid dynamics, automatic control, statistical physics, shape optimization, expert systems, and meteorology. Motivated by certain problems in image registration and medical image visualization, in this note, we describe a simple gradient descent methodology for computing the optimal L2 transport mapping which may be easily implemented using a multiresolution scheme. We also indicate how the optimal transport map may be computed on the sphere. A numerical example is presented illustrating our ideas.

  9. Kinetic ballooning modes at the tokamak transport barrier with negative magnetic shear

    SciTech Connect

    Yamagiwa, M.; Hirose, A.; Elia, M.

    1997-11-01

    Stability of the kinetic ballooning modes is investigated for plasma parameters at the internal transport barrier in tokamak discharges with negative magnetic shear employing a kinetic shooting code with long shooting distance. It is found that the second stability regime with respect to the pressure gradient parameter, which was predicted for negative shear [A. Hirose and M. Elia, Phys. Rev. Lett. {bold 76}, 628 (1996)], can possibly disappear. The mode with comparatively low toroidal mode number and mode frequency below 100 kHz is found to be destabilized marginally only around the transport barrier characterized by steep pressure and density gradients. {copyright} {ital 1997 American Institute of Physics.}

  10. Specific features of defect and mass transport in concentrated fcc alloys

    DOE PAGESBeta

    Osetsky, Yuri N.; Béland, Laurent K.; Stoller, Roger E.

    2016-06-15

    We report that diffusion and mass transport are basic properties that control materials performance, such as phase stability, solute decomposition and radiation tolerance. While understanding diffusion in dilute alloys is a mature field, concentrated alloys are much less studied. Here, atomic-scale diffusion and mass transport via vacancies and interstitial atoms are compared in fcc Ni, Fe and equiatomic Ni-Fe alloy. High temperature properties were determined using conventional molecular dynamics on the microsecond timescale, whereas the kinetic activation-relaxation (k-ART) approach was applied at low temperatures. The k-ART was also used to calculate transition states in the alloy and defect transport coefficients.more » The calculations reveal several specific features. For example, vacancy and interstitial defects migrate via different alloy components, diffusion is more sluggish in the alloy and, notably, mass transport in the concentrated alloy cannot be predicted on the basis of diffusion in its pure metal counterparts. Lastly, the percolation threshold for the defect diffusion in the alloy is discussed and it is suggested that this phenomenon depends on the properties and diffusion mechanisms of specific defects.« less

  11. Specific features of defect and mass transport in concentrated fcc alloys

    SciTech Connect

    Osetskiy, Yury N; Stoller, Roger E

    2016-01-01

    Diffusion and mass transport are basic properties that control materials performance, such as phase stability, solute decomposition and radiation tolerance. While understanding diffusion in dilute alloys is a mature field, concentrated alloys are much less studied. Here, atomic-scale diffusion and mass transport via vacancies and interstitial atoms are compared in fcc Ni, Fe and equiatomic Ni-Fe alloy. High temperature properties were determined using conventional molecular dynamics on the microsecond timescale, whereas the kinetic activation-relaxation (k-ART) approach was applied at low temperatures. The k-ART was also used to calculate transition states in the alloy and defect transport coefficients. The calculations reveal several specific features. For example, vacancy and interstitial defects migrate via different alloy components, diffusion is more sluggish in the alloy and, notably, mass transport in the concentrated alloy cannot be predicted on the basis of diffusion in its pure metal counterparts. The percolation threshold for the defect diffusion in the alloy is discussed and it is suggested that this phenomenon depends on the properties and diffusion mechanisms of specific defects.

  12. Degree-1 Surface Mass Transport and Geocenter Motion

    NASA Astrophysics Data System (ADS)

    Wu, X.

    2015-12-01

    The longest-wavelength and hemisphere asymmetric surface mass transport is characterized by three degree-one spherical harmonic components. Such mass transport modes cause geocenter motion between the center-of-mass of the total Earth system (CM) and the center-of-figure of the solid Earth surface (CF), and deforms the solid Earth. GRACE's K-band ranging data system is not sensitive to these three variation modes. For a complete spherical harmonic spectral coverage of mass transport, degree-1 surface mass changes estimated through geocenter motion or degree-1 mass/deformation signatures from other space geodetic techniques should be combined with GRACE's time-variable gravity data. The degree-1 coefficients are critically important for mass variation assessments over large regions. For example, 1 mm error in geocenter motion can result in an error of 190 gigatons of global oceanic water mass change or, equivalently, an error of 0.5 mm of global mean sea level change when the geocenter motion is converted to degree-1 mass and combined with GRACE data. Yet, several different methods of geocenter motion estimation differ in results by more than 1 mm in annual amplitude. These differences have to be resolved after 13 years of successful GRACE operation. Recently, the difference between results from direct satellite laser ranging (SLR) determination and from a global inversion of Global Navigation Satellite System (GNSS) deformation measurements, GRACE, and an ocean bottom pressure (OBP) model has been largely reconciled as due to SLR's sparse station distribution. This result and our current efforts to examine possible systematic errors in GNSS data and the OBP model will be discussed along with a future perspective.

  13. Mass transfer and transport in a geologic environment

    SciTech Connect

    Chambre, P.L.; Pigford, T.H.; Lee, W.W.L.; Ahn, J.; Kajiwara, S.; Kim, C.L.; Kimura, H.; Lung, H.; Williams, W.J.; Zavoshy, S.J.

    1985-04-01

    This report is in a continuing series of reports that present analytic solutions for the dissolution and hydrogeologic transport of radionuclides from geologic repositories of nuclear waste. Previous reports have dealt mainly with radionuclide transport in the far-field, away from the effects of the repository. In the present report, the emphasis is on near-field processes, the transfer and transport of radionuclides in the vicinity of the waste packages. The primary tool used in these analyses is mass transfer theory from chemical engineering. The thrust of our work is to develop methods for predicting the performance of geologic repositories. The subjects treated in the present report are: radionuclide transport from a spherical-equivalent waste form through a backfill; analysis of radionuclide transport through a backfill using a non-linear sorption isotherm; radionuclide transport from a prolate spheroid-equivalent waste form with a backfill; radionuclide transport from a spherical-equivalent waste form through a backfill, where the solubility, diffusivity and retardation coefficients are temperature dependent; a coupled near-field, far-field analysis where dissolution and migration rates are temperature dependent; transport of radionuclides from a point source in a three-dimensional flow field; and a general solution for the transport of radioactive chains in geologic media. There are several important results from the numerical evaluations. First, radioactive decay, higher sorption in the rock and the backfill steepens the gradient for mass transfer, and lead to higher dissolution rates. This is contrary to what was expected by some other workers, but is shown clearly in the analytical solutions. Second, the backfill serves to provide sorption sites so that there is a delay in the arrival of radionuclides in the rock, although this effect is not so important for the steady-state transport of long-lived radionuclides.

  14. Kinetics of nucleotide transport in rat heart mitochondria studied by a rapid filtration technique

    SciTech Connect

    Brandolin, G.; Marty, I.; Vignais, P.V. )

    1990-10-01

    A rapid filtration technique has been used to measure at room temperature the kinetics of ADP and ATP transport in rat heart mitochondria in the millisecond time range. Transport was stopped by cessation of the nucleotide supply, without the use of a transport inhibitor, thus avoiding any quenching delay. The kinetics of ({sup 14}C)ADP transport in energized mitochondria were apparently monophasic. The rate of transport of ({sup 14}C)ATP in energized mitochondria was 5-10 times lower than that of ({sup 14}C)ADP. Upon uncoupling, the rate of ({sup 14}C)ATP uptake was enhanced, and that of ({sup 14}C)ADP uptake was decreased. However, the two rates did not equalize, indicating that transport was not exclusively electrogenic. Transport of ({sup 14}C)ADP and ({sup 14}C)ATP by resting mitochondria followed biphasic kinetics. Depletion of nucleotides in resting mitochondria resulted in a greater decrease in the extent of the slow phase than of the rapid one. In addition, about half of the nucleotides taken up at the end of the rapid phase were not discharged into the medium upon addition of carboxyatractyloside. This suggested that matricial nucleotides are compartmentalized in two pools which are exchangeable at different rates with external nucleotides.

  15. Kinetic Theory in Hot Plasmas and Neutral Gases Applications to the Computation of the transport coefficients

    SciTech Connect

    Bendib, A.

    2008-09-23

    The conference is devoted to the study of systems consisting of a large number of particles by using the kinetic theory. In a first part, we present a general overview of the kinetic theory. In particular, the role of the correlations between particles is shown and discussed through the main models reported in the literature. In a second part, we present three applications to the transport properties in plasmas and neutral gases. The first application is devoted to the transport in hot plasmas perturbed with respect to the global equilibrium. The quasi-static and collisionless distribution function and transport coefficients are established. The influence of relativistic effects is also discussed. The second application deals with strongly inhomogeneous magnetized plasmas. The transport coefficients of Braginskii are calculated numerically in the local and the weakly nonlocal approximations. New nonlocal transport coefficients are emphasized. Finally, we apply the kinetic theory to the neutral gases by calculating the semi-collisional dispersion relation of acoustic waves. In particular, the dispersion and the damping of these waves in rarefied gases are highlighted. The method used to solve the kinetic equations is compared with the conventional method of Chapman-Enskog.

  16. Comparisons of anomalous and collisional radial transport with a continuum kinetic edge code

    NASA Astrophysics Data System (ADS)

    Bodi, K.; Krasheninnikov, S.; Cohen, R.; Rognlien, T.

    2009-05-01

    Modeling of anomalous (turbulence-driven) radial transport in controlled-fusion plasmas is necessary for long-time transport simulations. Here the focus is continuum kinetic edge codes such as the (2-D, 2-V) transport version of TEMPEST, NEO, and the code being developed by the Edge Simulation Laboratory, but the model also has wider application. Our previously developed anomalous diagonal transport matrix model with velocity-dependent convection and diffusion coefficients allows contact with typical fluid transport models (e.g., UEDGE). Results are presented that combine the anomalous transport model and collisional transport owing to ion drift orbits utilizing a Krook collision operator that conserves density and energy. Comparison is made of the relative magnitudes and possible synergistic effects of the two processes for typical tokamak device parameters.

  17. Numerical simulation of mass transport in internal solitary waves

    NASA Astrophysics Data System (ADS)

    Salloum, Maher; Knio, Omar M.; Brandt, Alan

    2012-01-01

    A computational study of mass transport by large-amplitude, mode-2 internal solitary waves propagating on a pycnocline between two layers of different densities was conducted. The numerical model is based on the simulation of a vorticity-based formulation of the two-dimensional Navier-Stokes equations in the Boussinesq limit. Numerical experiments are conducted of the collapse of an initially mixed region, which leads to the generation of a train of internal solitary waves. The peak wave amplitude, a, is achieved by the leading wave, which encloses an intrusional bulge. The wave amplitude decays as it moves away from the collapsing mixing region. When the amplitude drops below a critical value, the wave is no longer able to transport mass and sharp-nosed intrusion is left behind. Mass transport by the leading wave, and by the trailing wave train and intrusion, is analyzed by tracking the motion of Lagrangian particles initially concentrated in the mixed region. Results indicate that for moderate wave amplitudes, a gradual decay in the wave amplitude occurs as the wave propagates, but the structure of the bulge is essentially maintained during this process. In contrast, for large-amplitude waves, the motion around the bulge is substantially more complex, exhibiting periodic shedding of vortex structures in the wake of the bulge and entrainment of external fluid into its core. It is shown that these motions have substantial impact on mass transport by the wave train, which is quantified through detailed analysis of the Lagrangian particle distributions.

  18. Mass Transport Through Carbon Nanotube-Polystyrene Bundles

    NASA Astrophysics Data System (ADS)

    Lin, Rongzhou; Tran, Tuan

    2016-05-01

    Carbon nanotubes have been widely used as test channels to study nanofluidic transport, which has been found to have distinctive properties compared to transport of fluids in macroscopic channels. A long-standing challenge in the study of mass transport through carbon nanotubes (CNTs) is the determination of flow enhancement. Various experimental investigations have been conducted to measure the flow rate through CNTs, mainly based on either vertically aligned CNT membranes or individual CNTs. Here, we proposed an alternative approach that can be used to quantify the mass transport through CNTs. This is a simple method relying on the use of carbon nanotube-polystyrene bundles, which are made of CNTs pulled out from a vertically aligned CNT array and glued together by polystyrene. We experimentally showed by using fluorescent tagging that the composite bundles allowed measureable and selective mass transport through CNTs. This type of composite bundle may be useful in various CNT research areas as they are simple to fabricate, less likely to form macroscopic cracks, and offer a high density of CNT pores while maintaining the aligned morphology of CNTs.

  19. Optimal mass transport for shape matching and comparison.

    PubMed

    Su, Zhengyu; Wang, Yalin; Shi, Rui; Zeng, Wei; Sun, Jian; Luo, Feng; Gu, Xianfeng

    2015-11-01

    Surface based 3D shape analysis plays a fundamental role in computer vision and medical imaging. This work proposes to use optimal mass transport map for shape matching and comparison, focusing on two important applications including surface registration and shape space. The computation of the optimal mass transport map is based on Monge-Brenier theory, in comparison to the conventional method based on Monge-Kantorovich theory, this method significantly improves the efficiency by reducing computational complexity from O(n(2)) to O(n) . For surface registration problem, one commonly used approach is to use conformal map to convert the shapes into some canonical space. Although conformal mappings have small angle distortions, they may introduce large area distortions which are likely to cause numerical instability thus resulting failures of shape analysis. This work proposes to compose the conformal map with the optimal mass transport map to get the unique area-preserving map, which is intrinsic to the Riemannian metric, unique, and diffeomorphic. For shape space study, this work introduces a novel Riemannian framework, Conformal Wasserstein Shape Space, by combing conformal geometry and optimal mass transport theory. In our work, all metric surfaces with the disk topology are mapped to the unit planar disk by a conformal mapping, which pushes the area element on the surface to a probability measure on the disk. The optimal mass transport provides a map from the shape space of all topological disks with metrics to the Wasserstein space of the disk and the pullback Wasserstein metric equips the shape space with a Riemannian metric. We validate our work by numerous experiments and comparisons with prior approaches and the experimental results demonstrate the efficiency and efficacy of our proposed approach. PMID:26440265

  20. Mass transport by buoyant bubbles in galaxy clusters

    NASA Astrophysics Data System (ADS)

    Pope, Edward C. D.; Babul, Arif; Pavlovski, Georgi; Bower, Richard G.; Dotter, Aaron

    2010-08-01

    We investigate the effect of three important processes by which active galactic nuclei (AGN)-blown bubbles transport material: drift, wake transport and entrainment. The first of these, drift, occurs because a buoyant bubble pushes aside the adjacent material, giving rise to a net upward displacement of the fluid behind the bubble. For a spherical bubble, the mass of upwardly displaced material is roughly equal to half the mass displaced by the bubble and should be ~ 107-9 Msolar depending on the local intracluster medium (ICM) and bubble parameters. We show that in classical cool-core clusters, the upward displacement by drift may be a key process in explaining the presence of filaments behind bubbles. A bubble also carries a parcel of material in a region at its rear, known as the wake. The mass of the wake is comparable to the drift mass and increases the average density of the bubble, trapping it closer to the cluster centre and reducing the amount of heating it can do during its ascent. Moreover, material dropping out of the wake will also contribute to the trailing filaments. Mass transport by the bubble wake can effectively prevent the buildup of cool material in the central galaxy, even if AGN heating does not balance ICM cooling. Finally, we consider entrainment, the process by which ambient material is incorporated into the bubble. Studies of observed bubbles show that they subtend an opening angle much larger than predicted by simple adiabatic expansion. We show that bubbles that entrain ambient material as they rise will expand faster than the adiabatic prediction; however, the entrainment rate required to explain the observed opening angle is large enough that the density contrast between the bubble and its surroundings would disappear rapidly. We therefore conclude that entrainment is unlikely to be a dominant mass transport process. Additionally, this also suggests that the bubble surface is much more stable against instabilities that promote

  1. A Computationally-Efficient Kinetic Approach for Gas/Particle Mass Transfer Treatments: Development, Testing, and 3-D Application

    NASA Astrophysics Data System (ADS)

    Hu, X.; Zhang, Y.

    2007-05-01

    to as kinetic/APC). In this study, WRF/Chem-MADRID with the kinetic/APC approach will be further evaluated along with the equilibrium and hybrid approaches using a 19-day NEAQS-2004 episode (July 3-21 2004) over eastern North America. The NEAQS- 2004 episode provides an excellent testbed for WRF/Chem-MADRID with different gas/particle mass transfer treatments for several reasons. First, this region typically suffers a poor air quality with high ozone PM2.5 episodes and large nitrogen deposition. Second, this region is characterized with complex topography (e.g., land vs. sea), meteorology (e.g., large-scale regional transport vs. local-scale sea-breeze), emissions (e.g., urban vs. natural), and co-existence of major PM species (e.g., sulfate/nitarte vs. sea-salt). Third, extensive gas and aerosol measurements are available from International Consortium for Atmospheric Research on Transport and Transformation (ICARTT) field study. The model outputs will be evaluated using observations from ICARTT and other routine monitoring networks such as Aerometric Information Retrieval Now (AIRNow) and Speciation Trends Network (STN). The effect of different gas/particle mass transfer approaches on simulated gas and aerosol concentrations will be examined along with a comparison of their computational costs. The gas/particle mass transfer approach that provides the best compromise between numerical accuracy and computational efficiency will be recommended for 3-D research-grade and real-time forecasting applications.

  2. Particle transport and deposition: basic physics of particle kinetics

    PubMed Central

    Tsuda, Akira; Henry, Frank S.; Butler, James P.

    2015-01-01

    The human body interacts with the environment in many different ways. The lungs interact with the external environment through breathing. The enormously large surface area of the lung with its extremely thin air-blood barrier is exposed to particles suspended in the inhaled air. Whereas the particle-lung interaction may cause deleterious effects on health if the inhaled pollutant aerosols are toxic, this interaction can be beneficial for disease treatment if the inhaled particles are therapeutic aerosolized drug. In either case, an accurate estimation of dose and sites of deposition in the respiratory tract is fundamental to understanding subsequent biological response, and the basic physics of particle motion and engineering knowledge needed to understand these subjects is the topic of this chapter. A large portion of this chapter deals with three fundamental areas necessary to the understanding of particle transport and deposition in the respiratory tract. These are: 1) the physical characteristics of particles, 2) particle behavior in gas flow, and 3) gas flow patterns in the respiratory tract. Other areas, such as particle transport in the developing lung and in the diseased lung are also considered. The chapter concludes with a summary and a brief discussion of areas of future research. PMID:24265235

  3. Thermodynamically coupled mass transport processes in a saturated clay

    SciTech Connect

    Carnahan, C.L.

    1984-11-01

    Gradients of temperature, pressure, and fluid composition in saturated clays give rise to coupled transport processes (thermal and chemical osmosis, thermal diffusion, ultrafiltration) in addition to the direct processes (advection and diffusion). One-dimensional transport of water and a solute in a saturated clay subjected to mild gradients of temperature and pressure was simulated numerically. When full coupling was accounted for, volume flux (specific discharge) was controlled by thermal osmosis and chemical osmosis. The two coupled fluxes were oppositely directed, producing a point of stagnation within the clay column. Solute flows were dominated by diffusion, chemical osmosis, and thermal osmosis. Chemical osmosis produced a significant flux of solute directed against the gradient of solute concentration; this effect reduced solute concentrations relative to the case without coupling. Predictions of mass transport in clays at nuclear waste repositories could be significantly in error if coupled transport processes are not accounted for. 14 references, 8 figures, 1 table.

  4. Coupled effects of temperature and mass transport on the isotope fractionation of zinc during electroplating

    NASA Astrophysics Data System (ADS)

    Black, Jay R.; John, Seth G.; Kavner, Abby

    2014-01-01

    The isotopic composition of zinc metal electrodeposited on a rotating disc electrode from a Zn-citrate aqueous solution was investigated as a function of overpotential (electrochemical driving force), temperature, and rotation rate. Zn metal was measured to be isotopically light with respect to Zn+2 in solution, with observed fractionations varying from Δ66/64Znmetal-aqueous = -1.0‰ to -3.9‰. Fractionation varies continuously as a function of a dimensionless parameter described by the ratio of observed deposition rate to calculated mass-transport limiting rate, where larger fractionations are observed at lower deposition rates, lower temperature, and at faster electrode rotation rates. Thus, the large fractionation and its rate dependence is interpreted as a competition between the two kinetic processes with different effective activation energies: mass-transport-limited (diffusion limited) kinetics with a large activation energy, which creates small fractionations close to the predicted diffusive fractionation; and electrochemical deposition kinetics, with a smaller effective activation energy, which creates large fractionations at low deposition rates and high hydrodynamic fluxes of solute to the electrode. The results provide a framework for predicting isotope fractionation in processes controlled by two competing reactions with different kinetic isotope effects. Light isotopes are electroplated. In all cases light stable isotopes of the metals are preferentially electroplated, with mass-dependent behavior evident where three or more isotopes are measured. Fractionation is time-independent, meaning that the fractionation factor does not vary with the extent of reaction. In most of our experiments, we have controlled the extent of reaction such that only a small amount of metal is deposited from the stock solution, thus avoiding significant evolution of the reservoir composition. In such experiments, the observed isotope fractionation is constant as a

  5. Summary of the LLNL one-dimensional transport-kinetics model of the troposphere and stratosphere: 1981

    SciTech Connect

    Wuebbles, D.J.

    1981-09-01

    Since the LLNL one-dimensional coupled transport and chemical kinetics model of the troposphere and stratosphere was originally developed in 1972 (Chang et al., 1974), there have been many changes to the model's representation of atmospheric physical and chemical processes. A brief description is given of the current LLNL one-dimensional coupled transport and chemical kinetics model of the troposphere and stratosphere.

  6. Characterizing saturated mass transport in fractured cementitious materials

    NASA Astrophysics Data System (ADS)

    Akhavan, Alireza

    Concrete, when designed and constructed properly, is a durable material. However in aggressive environments concrete is prone to gradual deterioration which is due to penetration of water and aggressive agents (e.g., chloride ions) into concrete. As such, the rate of mass transport is the primary factor, controlling the durability of cementitious materials. Some level of cracking is inevitable in concrete due to brittle nature of the material. While mass transport can occur through concrete’s porous matrix, cracks can significantly accelerate the rate of mass transport and effectively influence the service life of concrete structures. To allow concrete service life prediction models to correctly account for the effect of cracks on concrete durability, mass transport thru cracks must be characterized. In this study, transport properties of cracks are measured to quantify the saturated hydraulic permeability and diffusion coefficient of cracks as a function of crack geometry (i.e.; crack width, crack tortuosity and crack wall roughness). Saturated permeability and diffusion coefficient of cracks are measured by constant head permeability test, electrical migration test, and electrical impedance spectroscopy. Plain and fiber reinforced cement paste and mortar as well as simulated crack samples are tested. The results of permeability test showed that the permeability of a crack is a function of crack width squared and can be predicted using Louis formula when crack tortuosity and surface roughness of the crack walls are accounted for. The results of the migration and impedance tests showed that the diffusion coefficient of the crack is not dependent on the crack width, but is primarily a function of volume fraction of cracks. The only parameter that is changing with the crack width is the crack connectivity. Crack connectivity was found to be linearly dependent on crack width for small crack and constant for large cracks (i.e.; approximately larger than 80 µm). The

  7. The role of mass transport in protein crystallization.

    PubMed

    García-Ruiz, Juan Manuel; Otálora, Fermín; García-Caballero, Alfonso

    2016-02-01

    Mass transport takes place within the mesoscopic to macroscopic scale range and plays a key role in crystal growth that may affect the result of the crystallization experiment. The influence of mass transport is different depending on the crystallization technique employed, essentially because each technique reaches supersaturation in its own unique way. In the case of batch experiments, there are some complex phenomena that take place at the interface between solutions upon mixing. These transport instabilities may drastically affect the reproducibility of crystallization experiments, and different outcomes may be obtained depending on whether or not the drop is homogenized. In diffusion experiments with aqueous solutions, evaporation leads to fascinating transport phenomena. When a drop starts to evaporate, there is an increase in concentration near the interface between the drop and the air until a nucleation event eventually takes place. Upon growth, the weight of the floating crystal overcomes the surface tension and the crystal falls to the bottom of the drop. The very growth of the crystal then triggers convective flow and inhomogeneities in supersaturation values in the drop owing to buoyancy of the lighter concentration-depleted solution surrounding the crystal. Finally, the counter-diffusion technique works if, and only if, diffusive mass transport is assured. The technique relies on the propagation of a supersaturation wave that moves across the elongated protein chamber and is the result of the coupling of reaction (crystallization) and diffusion. The goal of this review is to convince protein crystal growers that in spite of the small volume of the typical protein crystallization setup, transport plays a key role in the crystal quality, size and phase in both screening and optimization experiments. PMID:26841759

  8. Measurement of mass transport and reaction parameters in bulk solution using photobleaching. Reaction limited binding regime.

    PubMed Central

    Kaufman, E N; Jain, R K

    1991-01-01

    Fluorescence recovery after photobleaching (FRAP) has been used previously to investigate the kinetics of binding to biological surfaces. The present study adapts and further develops this technique for the quantification of mass transport and reaction parameters in bulk media. The technique's ability to obtain the bulk diffusion coefficient, concentration of binding sites, and equilibrium binding constant for ligand/receptor interactions in the reaction limited binding regime is assessed using the B72.3/TAG-72 monoclonal antibody/tumor associated antigen interaction as a model in vitro system. Measurements were independently verified using fluorometry. The bulk diffusion coefficient, concentration of binding sites and equilibrium binding constant for the system investigated were 6.1 +/- 1.1 x 10(-7) cm2/s, 4.4 +/- 0.6 x 10(-7) M, and 2.5 +/- 1.6 x 10(7) M-1, respectively. Model robustness and the applicability of the technique for in vivo quantification of mass transport and reaction parameters are addressed. With a suitable animal model, it is believed that this technique is capable of quantifying mass transport and reaction parameters in vivo. PMID:1932550

  9. Role of Desorption Kinetics and Porous Medium Heterogeneity in Colloid-Facilitated Transport of Cesium and Strontium: Preliminary Results

    NASA Astrophysics Data System (ADS)

    Dittrich, T. M.; Ryan, J. N.

    2008-12-01

    The presence of mobile colloids (particles between 1 nm and 1 μm in size) in natural soil and groundwater systems has been well established. Colloids generally have a high sorptive capacity resulting from their high surface area to mass ratio, which makes them effective sorbents of low solubility, strongly sorbing contaminants. Mobile colloids that sorb contaminants can increase the apparent solubility and rate of transport of the contaminants when desorption from the colloids is slow relative to the rate of flow. This process is known as colloid-facilitated transport (CFT). The additional transport of contaminants associated with mobile colloids should be accounted for to accurately predict transport rates of strongly-sorbing contaminants in the environment. Some examples of contaminants that have the potential for CFT are hydrophobic pesticides, polycyclic aromatic hydrocarbons (PAHs), actinide cations (e.g., Th, U, Pu, Am), and many metals (e.g, Pb, Cu, Hg). Many low solubility contaminants that have the potential for CFT are also harmful or toxic to humans, underscoring the importance of accurate modeling techniques to protect water sources from contamination. Contaminated Department of Energy (DOE) sites have been particularly valuable research opportunities for studying the transport of radionuclides in the natural environment. The DOE has conducted energy and weapons research and development in thirty-one states and Puerto Rico and has introduced many toxic and radioactive chemicals into surface waters, soils, and groundwater. Field experiments on DOE sites including the Nevada Test Site, the Hanford 200 Area tank farm, Rocky Flats CO, and Oak Ridge TN, have confirmed that metals and radionuclides have moved further than expected due to colloid-facilitated transport. The major goal of this research project is to identify and quantify the effects of sorption kinetics on colloid- facilitated transport in unsaturated porous media. This information will be used

  10. Kinetic Modelling of Parallel Electron Transport in TdeV.

    NASA Astrophysics Data System (ADS)

    Shoucri, M.; Shkarofsky, I.; Stansfield, B.; Batishchev, O.; Batishcheva, A.; Krasheninnikov, S.; Sigmar

    1996-11-01

    The 1D2V Fokker-Planck code ALLA [1] is used to model parallel electron transport in the SOL of TdeV. Our model uses detached and attached experimental data [2] given by Langmuir probes, Li ablation and He spectroscopy. We obtain the electron distribution function on a precise 257x65x60 non-uniform grid. Strong deviations of hydrogen and carbon excitation rates, and heat conduction coefficient from their Maxwellian values are shown. We compare the calculated variation of the effective temperature at the reciprocating probe position with experimental measurements. We also explain by non-local effects why different experimental techniques show differences in the electron temperature. altaffiltext [1] A.A.Batishcheva et al., Physics of Plasmas 3 (1996) 1634 altaffiltext [2] B.L.Stansfield et al., Proc. 22 Eur.Conf., Bornemouth, 19C pIII-101. *Supported by Government of Canada, Hydro-Québec and INRS. Work performed under USDoE contracts DE-FG02-91-ER-54109 at MIT and DE-FG02-88-ER-53263 at Lodestar.

  11. The kinetic model for slow photoinduced electron transport in the reaction centers of purple bacteria.

    PubMed

    Serdenko, T V; Barabash, Y M; Knox, P P; Seifullina, N Kh

    2016-12-01

    The present work is related to the investigation of slow kinetics of electron transport in the reaction centers (RCs) of Rhodobacter sphaeroides. Experimental data on the absorption kinetics of aqueous solutions of reaction centers at different modes of photoexcitation are given. It is shown that the kinetics of oxidation and reduction of RCs are well described by the sum of three exponential functions. This allows to suggest a two-level kinetic model for electron transport in the RC as a system of four electron-conformational states which correspond to three balance differential equations combined with state equation. The solution of inverse problem made it possible to obtain the rate constant values in kinetic equations for different times and intensities of exciting light. Analysis of rate constant values in different modes of RC excitation allowed to suggest that two mechanisms of structural changes are involved in RC photo-oxidation. One mechanism leads to the increment of the rate of electron return, another one-to its drop. Structural changes were found out to occur in the RCs under incident light. After light was turned off, the reduction of RCs was determined by the second mechanism. PMID:27271854

  12. The kinetic model for slow photoinduced electron transport in the reaction centers of purple bacteria

    NASA Astrophysics Data System (ADS)

    Serdenko, T. V.; Barabash, Y. M.; Knox, P. P.; Seifullina, N. Kh.

    2016-06-01

    The present work is related to the investigation of slow kinetics of electron transport in the reaction centers (RCs) of Rhodobacter sphaeroides. Experimental data on the absorption kinetics of aqueous solutions of reaction centers at different modes of photoexcitation are given. It is shown that the kinetics of oxidation and reduction of RCs are well described by the sum of three exponential functions. This allows to suggest a two-level kinetic model for electron transport in the RC as a system of four electron-conformational states which correspond to three balance differential equations combined with state equation. The solution of inverse problem made it possible to obtain the rate constant values in kinetic equations for different times and intensities of exciting light. Analysis of rate constant values in different modes of RC excitation allowed to suggest that two mechanisms of structural changes are involved in RC photo-oxidation. One mechanism leads to the increment of the rate of electron return, another one—to its drop. Structural changes were found out to occur in the RCs under incident light. After light was turned off, the reduction of RCs was determined by the second mechanism.

  13. Optimum periodicity of repeated contractile actions applied in mass transport

    PubMed Central

    Ahn, Sungsook; Lee, Sang Joon

    2015-01-01

    Dynamically repeated periodic patterns are abundant in natural and artificial systems, such as tides, heart beats, stock prices, and the like. The characteristic repeatability and periodicity are expected to be optimized in effective system-specific functions. In this study, such optimum periodicity is experimentally evaluated in terms of effective mass transport using one-valve and multi-valve systems working in contractile fluid flows. A set of nanoscale gating functions is utilized, operating in nanocomposite networks through which permeates selectively pass under characteristic contractile actions. Optimized contractile periodicity exists for effective energy impartment to flow in a one-valve system. In the sequential contractile actions for a multi-valve system, synchronization with the fluid flow is critical for effective mass transport. This study provides fundamental understanding on the various repeated periodic patterns and dynamic repeatability occurring in nature and mechanical systems, which are useful for broad applications. PMID:25622949

  14. Optimum periodicity of repeated contractile actions applied in mass transport

    NASA Astrophysics Data System (ADS)

    Ahn, Sungsook; Lee, Sang Joon

    2015-01-01

    Dynamically repeated periodic patterns are abundant in natural and artificial systems, such as tides, heart beats, stock prices, and the like. The characteristic repeatability and periodicity are expected to be optimized in effective system-specific functions. In this study, such optimum periodicity is experimentally evaluated in terms of effective mass transport using one-valve and multi-valve systems working in contractile fluid flows. A set of nanoscale gating functions is utilized, operating in nanocomposite networks through which permeates selectively pass under characteristic contractile actions. Optimized contractile periodicity exists for effective energy impartment to flow in a one-valve system. In the sequential contractile actions for a multi-valve system, synchronization with the fluid flow is critical for effective mass transport. This study provides fundamental understanding on the various repeated periodic patterns and dynamic repeatability occurring in nature and mechanical systems, which are useful for broad applications.

  15. Miocene mass-transport sediments, Troodos Massif, Cyprus

    USGS Publications Warehouse

    Lord, A.R.; Harrison, R.W.; BouDagher-Fadel, M.; Stone, B.D.; Varol, O.

    2009-01-01

    Sediment mass-transport layers of submarine origin on the northern and southern flanks of the Troodos ophiolitic massif are dated biostratigraphically as early Miocene and late Miocene, respectively and therefore represent different seismogenic events in the uplift and erosional history of the Troodos terrane. Analysis of such events has potential for documenting Miocene seismic and uplift events regionally in the context of changing stress field directions and plate vectors through time. ?? 2009 The Geologists' Association.

  16. Rotational hydrodynamic diffusion system to study mass transport across boundaries.

    PubMed

    Mamidi, Sai Sree; Meas, Bo; Farhat, Tarek R

    2008-11-01

    The design and operation of a new mass transport technique is presented. Rotational hydrodynamic diffusion system (RHDS) is a method that can be adapted for analytical laboratory analysis as well as industrial-scale separation and purification. Although RHDS is not an electrochemical technique, its concept is derived from hydrodynamic rotating disk electrode voltammetry. A diffusion advantage gained using the RHDS is higher flux of probe molecules across the boundary (e.g., membrane or porous media) with increased rotation rate compared to the static two-half-cell (THC) method. The separation concept of RHDS differs from pressurized, agitated, electrodialysis, and reversed osmosis systems in design and theory. The detection mechanism of the RHDS opens the possibility to study mass transport properties of a large variety of molecules using different types of ultrathin membranes. Therefore, the RHDS is a potential alternative to classical mass transport detection methods such as THC, impedance spectroscopy, and cyclic and rotating disk electrode voltammetry. Theoretical analysis on the rotational hydrodynamic flux is derived and compared to experimental flux measured using HCl, KCl, KNO 3, Ni(NO 3) 2, LiCl, camphor sulfonic acid, and K 3Fe(CN) 6 ionic solutions. Values of effective diffusion coefficients of salts across Nucleopore membranes of thickness 6.0 and 10 mum with pore size 0.1 and 0.2 mum, respectively, are presented and discussed. PMID:18844370

  17. Vortical ciliary flows actively enhance mass transport in reef corals

    PubMed Central

    Shapiro, Orr H.; Fernandez, Vicente I.; Garren, Melissa; Guasto, Jeffrey S.; Debaillon-Vesque, François P.; Kramarsky-Winter, Esti; Vardi, Assaf; Stocker, Roman

    2014-01-01

    The exchange of nutrients and dissolved gasses between corals and their environment is a critical determinant of the growth of coral colonies and the productivity of coral reefs. To date, this exchange has been assumed to be limited by molecular diffusion through an unstirred boundary layer extending 1–2 mm from the coral surface, with corals relying solely on external flow to overcome this limitation. Here, we present direct microscopic evidence that, instead, corals can actively enhance mass transport through strong vortical flows driven by motile epidermal cilia covering their entire surface. Ciliary beating produces quasi-steady arrays of counterrotating vortices that vigorously stir a layer of water extending up to 2 mm from the coral surface. We show that, under low ambient flow velocities, these vortices, rather than molecular diffusion, control the exchange of nutrients and oxygen between the coral and its environment, enhancing mass transfer rates by up to 400%. This ability of corals to stir their boundary layer changes the way that we perceive the microenvironment of coral surfaces, revealing an active mechanism complementing the passive enhancement of transport by ambient flow. These findings extend our understanding of mass transport processes in reef corals and may shed new light on the evolutionary success of corals and coral reefs. PMID:25192936

  18. Membranes for nanometer-scale mass fast transport

    DOEpatents

    Bakajin, Olgica; Holt, Jason; Noy, Aleksandr; Park, Hyung Gyu

    2011-10-18

    Nanoporous membranes comprising single walled, double walled, and multiwalled carbon nanotubes embedded in a matrix material were fabricated for fluid mechanics and mass transfer studies on the nanometer scale and commercial applications. Average pore size can be 2 nm to 20 nm, or seven nm or less, or two nanometers or less. The membrane can be free of large voids spanning the membrane such that transport of material such as gas or liquid occurs exclusively through the tubes. Fast fluid, vapor, and liquid transport are observed. Versatile micromachining methods can be used for membrane fabrication. A single chip can comprise multiple membranes. These membranes are a robust platform for the study of confined molecular transport, with applications in liquid and gas separations and chemical sensing including desalination, dialysis, and fabric formation.

  19. RWPV bioreactor mass transport: earth-based and in microgravity

    NASA Technical Reports Server (NTRS)

    Begley, Cynthia M.; Kleis, Stanley J.

    2002-01-01

    Mass transport and mixing of perfused scalar quantities in the NASA Rotating Wall Perfused Vessel bioreactor are studied using numerical models of the flow field and scalar concentration field. Operating conditions typical of both microgravity and ground-based cell cultures are studied to determine the expected vessel performance for both flight and ground-based control experiments. Results are presented for the transport of oxygen with cell densities and consumption rates typical of colon cancer cells cultured in the RWPV. The transport and mixing characteristics are first investigated with a step change in the perfusion inlet concentration by computing the time histories of the time to exceed 10% inlet concentration. The effects of a uniform cell utilization rate are then investigated with time histories of the outlet concentration, volume average concentration, and volume fraction starved. It is found that the operating conditions used in microgravity produce results that are quite different then those for ground-based conditions. Mixing times for microgravity conditions are significantly shorter than those for ground-based operation. Increasing the differential rotation rates (microgravity) increases the mixing and transport, while increasing the mean rotation rate (ground-based) suppresses both. Increasing perfusion rates enhances mass transport for both microgravity and ground-based cases, however, for the present range of operating conditions, above 5-10 cc/min there are diminishing returns as much of the inlet fluid is transported directly to the perfusion exit. The results show that exit concentration is not a good indicator of the concentration distributions in the vessel. In microgravity conditions, the NASA RWPV bioreactor with the viscous pump has been shown to provide an environment that is well mixed. Even when operated near the theoretical minimum perfusion rates, only a small fraction of the volume provides less than the required oxygen levels

  20. Time-Resolved Pulsed Hydrogen/Deuterium Exchange Mass Spectrometry Probes Gaseous Proteins Structural Kinetics

    NASA Astrophysics Data System (ADS)

    Rajabi, Khadijeh

    2015-01-01

    A pulsed hydrogen/deuterium exchange (HDX) method has been developed for rapid monitoring of the exchange kinetics of protein ions with D2O a few milliseconds after electrospray ionization (ESI). The stepwise gradual evolution of HDX of multiply charged protein ions was monitored using the pulsed HDX mass spectrometry technique. Upon introducing a very short pulse of D2O (in the μs to ms time scale) into the linear ion trap (LIT) of a time-of-flight (TOF) mass spectrometer, bimodal distributions were detected for the ions of cytochrome c and ubiquitin. Mechanistic details of HDX reactions for ubiquitin and cytochrome c in the gas phase were uncovered and the structural transitions were followed by analyzing the kinetics of HDX.

  1. Time-resolved pulsed hydrogen/deuterium exchange mass spectrometry probes gaseous proteins structural kinetics.

    PubMed

    Rajabi, Khadijeh

    2015-01-01

    A pulsed hydrogen/deuterium exchange (HDX) method has been developed for rapid monitoring of the exchange kinetics of protein ions with D2O a few milliseconds after electrospray ionization (ESI). The stepwise gradual evolution of HDX of multiply charged protein ions was monitored using the pulsed HDX mass spectrometry technique. Upon introducing a very short pulse of D2O (in the μs to ms time scale) into the linear ion trap (LIT) of a time-of-flight (TOF) mass spectrometer, bimodal distributions were detected for the ions of cytochrome c and ubiquitin. Mechanistic details of HDX reactions for ubiquitin and cytochrome c in the gas phase were uncovered and the structural transitions were followed by analyzing the kinetics of HDX. PMID:25318698

  2. Variabilities and uncertainties in characterising water transport kinetics in glassy and ultraviscous aerosol.

    PubMed

    Rickards, Andrew M J; Song, Young-Chul; Miles, Rachael E H; Preston, Thomas C; Reid, Jonathan P

    2015-04-21

    We present a comprehensive evaluation of the variabilities and uncertainties present in determining the kinetics of water transport in ultraviscous aerosol droplets, alongside new measurements of the water transport timescale in sucrose aerosol. Measurements are performed on individual droplets captured using aerosol optical tweezers and the change in particle size during water evaporation or condensation is inferred from shifts in the wavelength of the whispering gallery mode peaks at which spontaneous Raman scattering is enhanced. The characteristic relaxation timescale (τ) for condensation or evaporation of water from viscous droplets following a change in gas phase relative humidity can be described by the Kohlrausch-Williams-Watts function. To adequately characterise the water transport kinetics and determine τ, sufficient time must be allowed for the particle to progress towards the final state. However, instabilities in the environmental conditions can prevent an accurate characterisation of the kinetics over such long time frames. Comparison with established thermodynamic and diffusional water transport models suggests the determination of τ is insensitive to the choice of thermodynamic treatment. We report excellent agreement between experimental and simulated evaporation timescales, and investigate the scaling of τ with droplet radius. A clear increase in τ is observed for condensation with increase in drying (wait) time. This trend is qualitatively supported by model simulations. PMID:25786190

  3. A global assessment of accelerations in surface mass transport

    NASA Astrophysics Data System (ADS)

    Wu, Xiaoping; Heflin, Michael B.

    2015-08-01

    Water mass transport in the Earth's dynamic surface layer of atmosphere, cryosphere, and hydrosphere driven by various global change processes has complex spatiotemporal patterns. Here we determine global patterns and regional mean values of accelerations in surface mass variations during the Gravity Recovery and Climate Experiment (GRACE) mission's data span from 2002.2 to 2015.0. GRACE gravity data are supplemented by surface deformation from 607 Global Navigation Satellite System stations, an ocean bottom pressure model, satellite laser ranging, and loose a priori knowledge on mass variation regimes incorporating high-resolution geographic boundaries. While Greenland and West Antarctica have strong negative accelerations, Alaska and the Arctic Ocean show significant positive accelerations. In addition, the accelerations are not constant in time with some regions showing considerable variability due to irregular interannual changes. No evidence of significant nonsteric mean sea level acceleration has been found, but the uncertainty is quite large.

  4. Trace metal transport by marine microorganisms: implications of metal coordination kinetics

    NASA Astrophysics Data System (ADS)

    Hudson, Robert J. M.; Morel, François M. M.

    1993-01-01

    Marine microorganisms have transport systems capable of accumulating essential trace metals present at low oceanic concentrations—1 pM to 1 nM. In marine phytoplankton, Fe, Mn, Zn and Ni transport has been shown to involve complexation by membrane carriers. By analysing the kinetics of the transport process and accounting for the inherently slow coordination reactions of some of these metals, we predict optimum properties and minimum numbers of sites for the transport systems. Limits to trace metal uptake, and thereby to growth rates, may arise from finite space for these transport sites in the membrane, competition from other metals and the rate of diffusion to the cell. These types of nutrient limitation should exhibit different size dependencies and therefore be important in determining ecosystem structure. The concentrations of inorganically complexed species of nutrient metals remaining in the surface ocean appear to be correlated with predicted rates of metal complexation by trace metal transport sites, suggesting that kinetic liability controls the bioavailability of these metals and their rate of removal from the surface ocean.

  5. Kinetics of mass transfer during deep fat frying of yellow fleshed cassava root slices

    NASA Astrophysics Data System (ADS)

    Oyedeji, A. B.; Sobukola, O. P.; Henshaw, F. O.; Adegunwa, M. O.; Sanni, L. O.; Tomlins, K. I.

    2016-05-01

    Kinetics of mass transfer [moisture content, oil uptake, total carotenoid (TC) and shrinkage] during frying of yellow fleshed cassava roots (TMS 01/1371) was investigated. Slices were divided into (i) fresh and (ii) pre-dried to 75 % moisture content before atmospheric frying and (iii) vacuum fried. Percentage TC and activation energies of vacuum, fresh and pre-dried fried samples were 76, 63 and 61 %; and 82, 469.7, 213.7 kJ/mol, respectively.

  6. Influence of Mass Transfer on Bioavailability and Kinetic Rate of Uranium(VI) Biotransformation

    SciTech Connect

    Chongxuan Liu; Zheming Wang; John M. Zachara; James K. Fredrickson

    2006-06-01

    This research is investigating the influence of mass transfer process on the rate and extent of microbial reduction of U(VI) associated with intragrain domains in the Hanford subsurface sediments. The project will develop instrumental techniques to characterize microscopic mass transfer process at the sediment grain scale and to develop kinetic data and process models that describe microbial reduction of intragrain U(VI). Scientific knowledge and process models developed from this research will enhance our understanding on the future behavior of in-ground U(VI) at Hanford and other DOE sites where sediments contain U(VI) in intragrain domains or fracture-matrix systems.

  7. Estimation of mass transfer and kinetics in operating biofilters for removal of VOCs

    SciTech Connect

    Barton, J.W.; Davison, B.H.; Gable, C.C.

    1997-11-18

    Long-term, stable operation of trickle-bed bioreactors remains desirable, but is difficult to achieve for industrial processes, which generate continuous streams of dilute gaseous hydrocarbons. Mass transfer and kinetic parameters are difficult to measure, complicating predictive estimates. Two methods are presented which were used to predict the importance of mass transfer versus kinetics limitations in operating trickle-bed biofilters. Both methods altered the overall kinetic activity of the biofilter and estimated the effective mass transfer coefficient (K{sub 1}a) by varying the VOC (volatile organic contaminant) loading rate and concentration. The first method, used with developing biofilters possessing low biomass, involved addition of cultured biomass to the recirculating liquid to effect an overall change in VOC removal capacity. The second method altered the total bed temperature of a well-established biofilter to effect a change. Results and modeling from these experiments are presented for a mixed culture biofilter which is capable of consuming sparingly soluble alkanes, such as pentane and isobutane. Methods to control overgrowth are discussed which were used to operate one reactor continuously for over 24 months with sustained degradation of VOC alkanes with a rate of 50 g/h/m{sup 3}.

  8. On Matrix-Valued Monge–Kantorovich Optimal Mass Transport

    PubMed Central

    Ning, Lipeng; Georgiou, Tryphon T.; Tannenbaum, Allen

    2016-01-01

    We present a particular formulation of optimal transport for matrix-valued density functions. Our aim is to devise a geometry which is suitable for comparing power spectral densities of multivariable time series. More specifically, the value of a power spectral density at a given frequency, which in the matricial case encodes power as well as directionality, is thought of as a proxy for a “matrix-valued mass density.” Optimal transport aims at establishing a natural metric in the space of such matrix-valued densities which takes into account differences between power across frequencies as well as misalignment of the corresponding principle axes. Thus, our transportation cost includes a cost of transference of power between frequencies together with a cost of rotating the principle directions of matrix densities. The two endpoint matrix-valued densities can be thought of as marginals of a joint matrix-valued density on a tensor product space. This joint density, very much as in the classical Monge–Kantorovich setting, can be thought to specify the transportation plan. Contrary to the classical setting, the optimal transport plan for matrices is no longer supported on a thin zero-measure set. PMID:26997667

  9. Coupled effects of temperature and mass transport on the isotope fractionation of zinc during electroplating

    NASA Astrophysics Data System (ADS)

    Black, Jay R.; John, Seth G.; Kavner, Abby

    2014-01-01

    The isotopic composition of zinc metal electrodeposited on a rotating disc electrode from a Zn-citrate aqueous solution was investigated as a function of overpotential (electrochemical driving force), temperature, and rotation rate. Zn metal was measured to be isotopically light with respect to Zn+2 in solution, with observed fractionations varying from Δ66/64Znmetal-aqueous = -1.0‰ to -3.9‰. Fractionation varies continuously as a function of a dimensionless parameter described by the ratio of observed deposition rate to calculated mass-transport limiting rate, where larger fractionations are observed at lower deposition rates, lower temperature, and at faster electrode rotation rates. Thus, the large fractionation and its rate dependence is interpreted as a competition between the two kinetic processes with different effective activation energies: mass-transport-limited (diffusion limited) kinetics with a large activation energy, which creates small fractionations close to the predicted diffusive fractionation; and electrochemical deposition kinetics, with a smaller effective activation energy, which creates large fractionations at low deposition rates and high hydrodynamic fluxes of solute to the electrode. The results provide a framework for predicting isotope fractionation in processes controlled by two competing reactions with different kinetic isotope effects. Light isotopes are electroplated. In all cases light stable isotopes of the metals are preferentially electroplated, with mass-dependent behavior evident where three or more isotopes are measured. Fractionation is time-independent, meaning that the fractionation factor does not vary with the extent of reaction. In most of our experiments, we have controlled the extent of reaction such that only a small amount of metal is deposited from the stock solution, thus avoiding significant evolution of the reservoir composition. In such experiments, the observed isotope fractionation is constant as a

  10. Simulations of 4D edge transport and dynamics using the TEMPEST gyro-kinetic code

    NASA Astrophysics Data System (ADS)

    Rognlien, T. D.; Cohen, B. I.; Cohen, R. H.; Dorr, M. R.; Hittinger, J. A. F.; Kerbel, G. D.; Nevins, W. M.; Xiong, Z.; Xu, X. Q.

    2006-10-01

    Simulation results are presented for tokamak edge plasmas with a focus on the 4D (2r,2v) option of the TEMPEST continuum gyro-kinetic code. A detailed description of a variety of kinetic simulations is reported, including neoclassical radial transport from Coulomb collisions, electric field generation, dynamic response to perturbations by geodesic acoustic modes, and parallel transport on open magnetic-field lines. Comparison is made between the characteristics of the plasma solutions on closed and open magnetic-field line regions separated by a magnetic separatrix, and simple physical models are used to qualitatively explain the differences observed in mean flow and electric-field generation. The status of extending the simulations to 5D turbulence will be summarized. The code structure used in this ongoing project is also briefly described, together with future plans.

  11. New Direction in Hydrogeochemical Transport Modeling: Incorporating Multiple Kinetic and Equilibrium Reaction Pathways

    SciTech Connect

    Steefel, C.I.

    2000-02-02

    At least two distinct kinds of hydrogeochemical models have evolved historically for use in analyzing contaminant transport, but each has important limitations. One kind, focusing on organic contaminants, treats biodegradation reactions as parts of relatively simple kinetic reaction networks with no or limited coupling to aqueous and surface complexation and mineral dissolution/precipitation reactions. A second kind, evolving out of the speciation and reaction path codes, is capable of handling a comprehensive suite of multicomponent complexation (aqueous and surface) and mineral precipitation and dissolution reactions, but has not been able to treat reaction networks characterized by partial redox disequilibrium and multiple kinetic pathways. More recently, various investigators have begun to consider biodegradation reactions in the context of comprehensive equilibrium and kinetic reaction networks (e.g. Hunter et al. 1998, Mayer 1999). Here we explore two examples of multiple equilibrium and kinetic reaction pathways using the reactive transport code GIMRT98 (Steefel, in prep.): (1) a computational example involving the generation of acid mine drainage due to oxidation of pyrite, and (2) a computational/field example where the rates of chlorinated VOC degradation are linked to the rates of major redox processes occurring in organic-rich wetland sediments overlying a contaminated aerobic aquifer.

  12. Thermodynamics and kinetics of inhibitor binding to human equilibrative nucleoside transporter subtype-1.

    PubMed

    Rehan, Shahid; Ashok, Yashwanth; Nanekar, Rahul; Jaakola, Veli-Pekka

    2015-12-15

    Many nucleoside transport inhibitors are in clinical use as anti-cancer, vasodilator and cardioprotective drugs. However, little is known about the binding energetics of these inhibitors to nucleoside transporters (NTs) due to their low endogenous expression levels and difficulties in the biophysical characterization of purified protein with ligands. Here, we present kinetics and thermodynamic analyses of inhibitor binding to the human equilibrative nucleoside transporter-1 (hENT1), also known as SLC29A1. Using a radioligand binding assay, we obtained equilibrium binding and kinetic rate constants of well-known NT inhibitors--[(3)H]nitrobenzylmercaptopurine ribonucleoside ([(3)H]NBMPR), dilazep, and dipyridamole--and the native permeant, adenosine, to hENT1. We observed that the equilibrium binding affinities for all inhibitors decreased whereas, the kinetic rate constants increased with increasing temperature. Furthermore, we found that binding is enthalpy driven and thus, an exothermic reaction, implying that the transporter does not discriminate between its inhibitors and substrates thermodynamically. This predominantly enthalpy-driven binding by four chemically distinct ligands suggests that the transporter may not tolerate diversity in the type of interactions that lead to high affinity binding. Consistent with this, the measured activation energy of [(3)H]NBMPR association was relatively large (20 kcal mol(-1)) suggesting a conformational change upon inhibitor binding. For all three inhibitors the enthalpy (ΔH°) and entropy (ΔS°) contributions to the reaction energetics were determined by van't Hoff analysis to be roughly similar (25-75% ΔG°). Gains in enthalpy with increasing polar surface area of inhibitors suggest that the binding is favored by electrostatic or polar interactions between the ligands and the transporter. PMID:26428002

  13. Kinetic theory of transport processes in partially ionized reactive plasma, I: General transport equations

    NASA Astrophysics Data System (ADS)

    Zhdanov, V. M.; Stepanenko, A. A.

    2016-03-01

    In this paper we derive the set of general transport equations for multicomponent partially ionized reactive plasma in the presence of electric and magnetic fields taking into account the internal degrees of freedom and electronic excitation of plasma particles. Our starting point is a generalized Boltzmann equation with the collision integral in the Wang-Chang and Uhlenbeck form and a reactive collision integral. We obtain a set of conservation equations for such plasma and employ a linearized variant of Grad's moment method to derive the system of moment (or transport) equations for the plasma species nonequilibrium parameters. Full and reduced transport equations, resulting from the linearized system of moment equations, are presented, which can be used to obtain transport relations and expressions for transport coefficients of electrons and heavy plasma particles (molecules, atoms and ions) in partially ionized reactive plasma.

  14. Effect of body mass and midsole hardness on kinetic and perceptual variables during basketball landing manoeuvres.

    PubMed

    Nin, Darren Z; Lam, Wing K; Kong, Pui W

    2016-01-01

    This study investigated the effects of body mass and shoe midsole hardness on kinetic and perceptual variables during the performance of three basketball movements: (1) the first and landing steps of layup, (2) shot-blocking landing and (3) drop landing. Thirty male basketball players, assigned into "heavy" (n = 15, mass 82.7 ± 4.3 kg) or "light" (n = 15, mass 63.1 ± 2.8 kg) groups, performed five trials of each movement in three identical shoes of varying midsole hardness (soft, medium, hard). Vertical ground reaction force (VGRF) during landing was sampled using multiple wooden-top force plates. Perceptual responses on five variables (forefoot cushioning, rearfoot cushioning, forefoot stability, rearfoot stability and overall comfort) were rated after each movement condition using a 150-mm Visual Analogue Scale (VAS). A mixed factorial analysis of variance (ANOVA) (Body Mass × Shoe) was applied to all kinetic and perceptual variables. During the first step of the layup, the loading rate associated with rearfoot contact was 40.7% higher in the "heavy" than "light" groups (P = .014) and 12.4% higher in hard compared with soft shoes (P = .011). Forefoot peak VGRF in a soft shoe was higher (P = .011) than in a hard shoe during shot-block landing. Both "heavy" and "light" groups preferred softer to harder shoes. Overall, body mass had little effect on kinetic or perceptual variables. PMID:26211423

  15. Updated Delft Mass Transport model DMT-2: computation and validation

    NASA Astrophysics Data System (ADS)

    Hashemi Farahani, Hassan; Ditmar, Pavel; Inacio, Pedro; Klees, Roland; Guo, Jing; Guo, Xiang; Liu, Xianglin; Zhao, Qile; Didova, Olga; Ran, Jiangjun; Sun, Yu; Tangdamrongsub, Natthachet; Gunter, Brian; Riva, Ricardo; Steele-Dunne, Susan

    2014-05-01

    A number of research centers compute models of mass transport in the Earth's system using primarily K-Band Ranging (KBR) data from the Gravity Recovery And Climate Experiment (GRACE) satellite mission. These models typically consist of a time series of monthly solutions, each of which is defined in terms of a set of spherical harmonic coefficients up to degree 60-120. One of such models, the Delft Mass Transport, release 2 (DMT-2), is computed at the Delft University of Technology (The Netherlands) in collaboration with Wuhan University. An updated variant of this model has been produced recently. A unique feature of the computational scheme designed to compute DMT-2 is the preparation of an accurate stochastic description of data noise in the frequency domain using an Auto-Regressive Moving-Average (ARMA) model, which is derived for each particular month. The benefits of such an approach are a proper frequency-dependent data weighting in the data inversion and an accurate variance-covariance matrix of noise in the estimated spherical harmonic coefficients. Furthermore, the data prior to the inversion are subject to an advanced high-pass filtering, which makes use of a spatially-dependent weighting scheme, so that noise is primarily estimated on the basis of data collected over areas with minor mass transport signals (e.g., oceans). On the one hand, this procedure efficiently suppresses noise, which are caused by inaccuracies in satellite orbits and, on the other hand, preserves mass transport signals in the data. Finally, the unconstrained monthly solutions are filtered using a Wiener filter, which is based on estimates of the signal and noise variance-covariance matrices. In combination with a proper data weighting, this noticeably improves the spatial resolution of the monthly gravity models and the associated mass transport models.. For instance, the computed solutions allow long-term negative trends to be clearly seen in sufficiently small regions notorious

  16. Transport Properties of a Kinetic Model for Chemical Reactions without Barriers

    SciTech Connect

    Alves, Giselle M.; Kremer, Gilberto M.; Soares, Ana Jacinta

    2011-05-20

    A kinetic model of the Boltzmann equation for chemical reactions without energy barrier is considered here with the aim of evaluating the reaction rate and characterizing the transport coefficient of shear viscosity for the reactive system. The Chapman-Enskog solution of the Boltzmann equation is used to compute the chemical reaction effects, in a flow regime for which the reaction process is close to the final equilibrium state. Some numerical results are provided illustrating that the considered chemical reaction without energy barrier can induce an appreciable influence on the reaction rate and on the transport coefficient of shear viscosity.

  17. Model development and verification for mass transport to Escherichia coli cells in a turbulent flow

    NASA Astrophysics Data System (ADS)

    Hondzo, Miki; Al-Homoud, Amer

    2007-08-01

    Theoretical studies imply that fluid motion does not significantly increase the molecular diffusive mass flux toward and away from microscopic organisms. This study presents experimental and theoretical evidence that small-scale turbulence modulates enhanced mass transport to Escherichia coli cells in a turbulent flow. Using the technique of inner region and outer region expansions, a model for dissolved oxygen and glucose uptake by E. coli was developed. The mass transport to the E. coli was modeled by the Sherwood (Sh)-Péclet (Pe) number relationship with redefined characteristic length and velocity scales. The model Sh = (1 + Pe1/2 + Pe) agreed with the laboratory measurements well. The Péclet number that quantifies the role and function of small-scale turbulence on E. coli metabolism is defined by Pe = (?) where Ezz is the root mean square of fluid extension in the direction of local vorticity, ηK is the Kolmogorov length scale, Lc is the length scale of E. coli, and D is the molecular diffusion coefficient. An alternative formulation for the redefined Pe is given by Pe = (?) where ? = 0.5(ɛν)1/4 is the Kolmogorov velocity averaged over the Kolmogorov length scale, ɛ is dissipation of turbulent kinetic energy, and ν is the kinematic viscosity of fluid. The dissipation of turbulent kinetic energy was estimated directly from measured velocity gradients and was within the reported range in engineered and natural aquatic ecosytems. The specific growth of E. coli was up to 5 times larger in a turbulent flow in comparison to the still water controls. Dissolved oxygen and glucose uptake were enhanced with increased ɛ in the turbulent flow.

  18. Estimation of kinetic rate coefficients for 2,4-D biodegradation during transport in soil columns

    SciTech Connect

    Maier, R.S.; Estrella, R.; Brusseau, M.L.

    1996-12-31

    The Monod model is used increasingly to simulate the kinetics of biodegradation in soil environments with distinctly different hydraulic properties than the well-mixed batch reactor environments for which the model is known to be appropriate. This paper investigates the use of a transport model with Monod kinetics to describe the fate of 2,4-D in soil columns. The research includes development of a mathematical model for the biodegradation of 2,4-D in the presence of an acclimated biological population and an optimization model to calibrate results of the mathematical model with experimental observations. The model is applied to experimental data from two independent soil column experiments to qualify the generality of the numerical results. Fitted kinetic parameters are compared with well-mixed batch reactor test data and goodness of fit is compared with a linear model of transport with first-order substrate decay. The fitted model is used to discuss strategies to minimize transport of 2,4-D into lower soil horizons and groundwater.

  19. Metal intercalation-induced selective adatom mass transport on graphene

    DOE PAGESBeta

    Liu, Xiaojie; Wang, Cai -Zhuang; Hupalo, Myron; Lin, Hai -Qing; Ho, Kai -Ming; Thiel, Patricia A.; Tringides, Michael C.

    2016-03-29

    Recent experiments indicate that metal intercalation is a very effective method to manipulate the graphene-adatom interaction and control metal nanostructure formation on graphene. A key question is mass transport, i.e., how atoms deposited uniformly on graphene populate different areas depending on the local intercalation. Using first-principles calculations, we show that partially intercalated graphene, with a mixture of intercalated and pristine areas, can induce an alternating electric field because of the spatial variations in electron doping, and thus, an oscillatory electrostatic potential. As a result, this alternating field can change normal stochastic adatom diffusion to biased diffusion, leading to selective massmore » transport and consequent nucleation, on either the intercalated or pristine areas, depending on the charge state of the adatoms.« less

  20. Flow field design and optimization based on the mass transport polarization regulation in a flow-through type vanadium flow battery

    NASA Astrophysics Data System (ADS)

    Zheng, Qiong; Xing, Feng; Li, Xianfeng; Ning, Guiling; Zhang, Huamin

    2016-08-01

    Vanadium flow battery holds great promise for use in large scale energy storage applications. However, the power density is relatively low, leading to significant increase in the system cost. Apart from the kinetic and electronic conductivity improvement, the mass transport enhancement is also necessary to further increase the power density and reduce the system cost. To better understand the mass transport limitations, in the research, the space-varying and time-varying characteristic of the mass transport polarization is investigated based on the analysis of the flow velocity and reactant concentration in the bulk electrolyte by modeling. The result demonstrates that the varying characteristic of mass transport polarization is more obvious at high SoC or high current densities. To soften the adverse impact of the mass transport polarization, a new rectangular plug flow battery with a plug flow and short flow path is designed and optimized based on the mass transport polarization regulation (reducing the mass transport polarization and improving its uniformity of distribution). The regulation strategy of mass transport polarization is practical for the performance improvement in VFBs, especially for high power density VFBs. The findings in the research are also applicable for other flow batteries and instructive for practical use.

  1. Coprecipitation in the barite isostructural family: 2. Numerical simulations of reactions and mass transport

    NASA Astrophysics Data System (ADS)

    Zhu, Chen

    2004-08-01

    Coprecipitation of barite with trace constituents was simulated with consideration of aqueous speciation and complexation, mixing properties for the binary solid solutions (Zhu, this issue), precipitation and dissolution kinetics, and advective-dispersive transport. Speciation-solubility modeling was used to reproduce BaSO 4-RaSO 4 coprecipitation experimental results, and to calculate CrO 42- aqueous concentrations in equilibrium with a Ba(SO 4,CrO 4) solid solution. Kinetic reaction path modeling was used to simulate the coprecipitation of barite with RaSO 4 to form an onion-like chemically zoned solid upon the cooling of oil field brine. A one-dimensional coupled reactive mass transport model shows a strikingly different transport pattern for the tracer Ra 2+, when the dominant attenuation reaction is with solid solution (Ba, Ra) SO 4 as compared to the case when it is controlled by pure RaSO 4 and barite solids under local equilibrium conditions. A self-enrichment of Ra 2+ in the groundwater and aquifer solid matrix—higher concentrations of Ra 2+ downstream from the reaction front—results from the coprecipitation reaction and advective-dispersive transport. This self-enrichment process generates a secondary tracer source, which has tracer concentrations higher than that of the original source. On the other hand, coprecipitation reactions can reduce Ra 2+ concentrations in groundwater to a much lower level (below ppb) than that of pure RaSO 4(c) solubility (near ppm), which has been used to establish the Ra 2+ concentration limits in groundwater, soil, and nuclear waste repositories.

  2. Mass transfer kinetics on heterogeneous binding sites of molecularly imprinted polymers

    SciTech Connect

    Kim, Hyunjung; Kaczmarski, Krzysztof; Guiochon, Georges A

    2005-07-01

    The mass transfer kinetics of the L- and D-Fmoc-Tryptophan (Fmoc-Trp) enantiomers on Fmoc-L-Trp imprinted polymer (MIP) and on its reference polymer (NIP), were measured using their elution peak profiles and the breakthrough curves recorded in frontal analysis for the determination of their equilibrium isotherms, at temperatures of 40, 50, 60, and 70 C. At all temperatures, the isotherm data of the Fmoc-Trp enantiomers on the MIP were best accounted for by the Tri-Langmuir isotherm model, while the isotherm data of Fmoc-Trp on the NIP were best accounted for by the Bi-Langmuir isotherm model. The profiles of the elution bands of various amounts of each enantiomer were acquired in the concentration range from 0.1 to 40 mM. These experimental profiles were compared with those calculated using the best values estimated for the isotherm parameters and the lumped pore diffusion model (POR), which made possible to calculate the intraparticle diffusion coefficients for each system. The results show that surface diffusion contributes predominantly to the overall mass transfer kinetics on both the MIP and the NIP, compared to external mass transfer and pore diffusion. The surface diffusion coefficients (D{sub s}) of Fmoc-L-Trp on the NIP does not depend on the amount bound (q) while the values of D{sub s} for the two Fmoc-Trp enantiomers on the MIP increase with increasing q at all temperatures. These positive dependencies of D{sub s} on q for Fmoc-Trp on the MIP were fairly well modeled by indirectly incorporating surface heterogeneity into the surface diffusion coefficient. The results obtained show that the mass transfer kinetics of the enantiomers on the imprinted polymers depend strongly on the surface heterogeneity.

  3. Impedance Analysis of Ion Transport Through Supported Lipid Membranes Doped with Ionophores: A New Kinetic Approach

    PubMed Central

    Alvarez, P. E.; Vallejo, A. E.

    2008-01-01

    Kinetics of facilitated ion transport through planar bilayer membranes are normally analyzed by electrical conductance methods. The additional use of electrical relaxation techniques, such as voltage jump, is necessary to evaluate individual rate constants. Although electrochemical impedance spectroscopy is recognized as the most powerful of the available electric relaxation techniques, it has rarely been used in connection with these kinetic studies. According to the new approach presented in this work, three steps were followed. First, a kinetic model was proposed that has the distinct quality of being general, i.e., it properly describes both carrier and channel mechanisms of ion transport. Second, the state equations for steady-state and for impedance experiments were derived, exhibiting the input–output representation pertaining to the model’s structure. With the application of a method based on the similarity transformation approach, it was possible to check that the proposed mechanism is distinguishable, i.e., no other model with a different structure exhibits the same input–output behavior for any input as the original. Additionally, the method allowed us to check whether the proposed model is globally identifiable (i.e., whether there is a single set of fit parameters for the model) when analyzed in terms of its impedance response. Thus, our model does not represent a theoretical interpretation of the experimental impedance but rather constitutes the prerequisite to select this type of experiment in order to obtain optimal kinetic identification of the system. Finally, impedance measurements were performed and the results were fitted to the proposed theoretical model in order to obtain the kinetic parameters of the system. The successful application of this approach is exemplified with results obtained for valinomycin–K+ in lipid bilayers supported onto gold substrates, i.e., an arrangement capable of emulating biological membranes. PMID:19669528

  4. Kinetic desorption and sorption of U(VI) during reactive transport in a contaminated Hanford sediment.

    PubMed

    Qafoku, Nikolla P; Zachara, John M; Liu, Chongxuan; Gassman, Paul L; Qafoku, Odeta S; Smith, Steven C

    2005-05-01

    Column experiments were conducted to investigate U(VI) desorption and sorption kinetics in a sand-textured, U(VI)-contaminated (22.7 micromol kg(-1)) capillary fringe sediment from the U.S. Department of Energy (DOE) Hanford site. Saturated column experiments were performed under mildly alkaline conditions representative of the Hanford site where uranyl-carbonate and calcium-uranyl-carbonate complexes dominate aqueous speciation. A U(VI)-free solution was used to study contaminant U(VI) desorption in columns where different flow rates were applied. Sorbed, contaminant U(VI) was partially labile (11.8%), and extended leaching times and water volumes were required for complete desorption of the labile fraction. Uranium-(VI) sorption was studied after the desorption of labile, contaminant U(VI) using different U(VI) concentrations in the leaching solution. Strong kinetic effects were observed for both U(VI) sorption and desorption, with half-life ranging from 8.5 to 48.5 h for sorption and from 39.3 to 150 h for desorption. Although U(VI) is semi-mobile in mildly alkaline, subsurface environments, we observed substantial U(VI) adsorption, significant retardation during transport, and atypical breakthrough curves with extended tailing. A distributed rate model was applied to describe the effluent data and to allow comparisons between the desorption rate of contaminant U(VI) with the rate of shortterm U(VI) sorption. Desorption was the slower process. We speculate that the kinetic behavior results from transport or chemical phenomena within the phyllosilicate-dominated fine fraction present in the sediment. Our results suggest that U(VI) release and transport in the vadose zone and aquifer system from which the sediment was obtained are kinetically controlled. PMID:15926566

  5. Drug Release Kinetics and Transport Mechanisms of Non-degradable and Degradable Polymeric Delivery Systems

    PubMed Central

    Fu, Yao; Kao, Weiyuan John

    2010-01-01

    Importance of the field The advancement in material design and engineering has led to the rapid development of novel materials with increasing complexity and functions. Both non-degradable and degradable polymers have found wide applications in the controlled delivery field. Studies on drug release kinetics provide important information into the function of material systems. To elucidate the detailed transport mechanism and the structure-function relationship of a material system, it is critical to bridge the gap between the macroscopic data and the transport behavior at the molecular level. Areas covered in this review The structure and function information of selected non-degradable and degradable polymers have been collected and summarized from literatures published after 1990s. The release kinetics of selected drug compounds from various material systems will be discussed in case studies. Recent progresses in the mathematical models based on different transport mechanisms will be highlighted. What the reader will gain This article aims to provide an overview of structure-function relationships of selected non-degradable and degradable polymers as drug delivery matrices. Take home message Understanding the structure-function relationship of the material system is key to the successful design of a delivery system for a particular application. Moreover, developing complex polymeric matrices requires more robust mathematical models to elucidate the solute transport mechanisms. PMID:20331353

  6. A Computer Program for the Calculation of Reactivity and Kinetic Parameters by Two-Dimensional Neutron Transport Perturbation Theory.

    Energy Science and Technology Software Center (ESTSC)

    1985-02-01

    Version 00 TP2 is a transport theory code, developed to determine reactivity effects and kinetic parameters such as effective delayed neutron fractions and mean generation time by applying the usual perturbation formalism for two-dimensional geometry.

  7. A Computer Code System for the Calculation of Reactivity and Kinetic Parameters by One-Dimensional Neutron Transport Perturbation Theory.

    Energy Science and Technology Software Center (ESTSC)

    1985-02-01

    Version 00 TP1 is a transport theory code, developed to determine reactivity effects and kinetic parameters such as effective delayed neutron fractions and mean generation time by applying the usual perturbation formalism for one-dimensional geometry.

  8. Kinetic modeling of pH-dependent antimony (V) sorption and transport in iron oxide-coated sand.

    PubMed

    Cai, Yongbing; Li, Lulu; Zhang, Hua

    2015-11-01

    Understanding the mechanisms and kinetics controlling the retention and transport of antimony (Sb) is prerequisite for evaluating the risk of groundwater contamination by the toxic element. In this study, kinetic batch and saturated miscible displacement experiments were performed to investigate effects of protonation-deprotonation reactions on sorption-desorption and transport of Sb(V) in iron oxide-coated sand (IOCS). Results clearly demonstrated that Sb(V) sorption was highly nonlinear and time dependent, where both sorption capacity and kinetic rates decreased with increasing solution pH. Breakthrough curves (BTCs) obtained at different solution pH exhibited that mobility of Sb(V) were higher under neutral to alkaline condition than under acidic condition. Because of the nonlinear and non-equilibrium nature of Sb(V) retention and transport, multi-reaction models (MRM) with equilibrium and kinetic sorption expressions were utilized successfully to simulate the experiment data. Equilibrium distribution coefficient (Ke) and reversible kinetic retention parameters (k1 and k2) of both kinetic sorption and transport experiment showed marked decrease as pH increased from 4.0 to 7.5. Surface complexation is suggested as the dominant mechanism for the observed pH-dependent phenomena, which need to be incorporated into the kinetic models to accurately simulate the reactive transport of Sb(V) in vadose zone and aquifers. PMID:26291756

  9. Angular momentum transport within evolved low-mass stars

    SciTech Connect

    Cantiello, Matteo; Bildsten, Lars; Paxton, Bill; Mankovich, Christopher; Christensen-Dalsgaard, Jørgen

    2014-06-10

    Asteroseismology of 1.0-2.0 M {sub ☉} red giants by the Kepler satellite has enabled the first definitive measurements of interior rotation in both first ascent red giant branch (RGB) stars and those on the helium burning clump. The inferred rotation rates are 10-30 days for the ≈0.2 M {sub ☉} He degenerate cores on the RGB and 30-100 days for the He burning core in a clump star. Using the Modules for Experiments in Stellar Evolution code, we calculate state-of-the-art stellar evolution models of low mass rotating stars from the zero-age main sequence to the cooling white dwarf (WD) stage. We include transport of angular momentum due to rotationally induced instabilities and circulations, as well as magnetic fields in radiative zones (generated by the Tayler-Spruit dynamo). We find that all models fail to predict core rotation as slow as observed on the RGB and during core He burning, implying that an unmodeled angular momentum transport process must be operating on the early RGB of low mass stars. Later evolution of the star from the He burning clump to the cooling WD phase appears to be at nearly constant core angular momentum. We also incorporate the adiabatic pulsation code, ADIPLS, to explicitly highlight this shortfall when applied to a specific Kepler asteroseismic target, KIC8366239.

  10. Mass Flux of ZnSe by Physical Vapor Transport

    NASA Technical Reports Server (NTRS)

    Sha, Yi-Gao; Su, Ching-Hua; Palosz, W.; Volz, M. P.; Gillies, D. C.; Szofran, F. R.; Lehoczky, S. L.; Liu, Hao-Chieh; Brebrick, R. F.

    1995-01-01

    Mass fluxes of ZnSe by physical vapor transport (PVT) were measured in the temperature range of 1050 to 1160 C using an in-situ dynamic technique. The starting materials were either baked out or distilled under vacuum to obtain near-congruently subliming compositions. Using an optical absorption technique Zn and Se, were found to be the dominant vapor species. Partial pressures of Zn and Se, over the starting materials at temperatures between 960 and 1140 C were obtained by measuring the optical densities of the vapor phase at the wavelengths of 2138, 3405, 3508, 3613, and 3792 A. The amount and composition of the residual gas inside the experimental ampoules were measured after the run using a total pressure gauge. For the first time, the experimentally determined partial pressures of Zn and Se, and the amount and composition of the residual gas were used in a one-dimensional diffusion limited analysis of the mass transport rates for a PVT system. Reasonable agreement between the experimental and theoretical results was observed.

  11. TiN surface dynamics: role of surface and bulk mass transport processes

    SciTech Connect

    Bareno, J.; Swiech, W.; Petrova, V.; Petrov, I.; Greene, J. E.; Kodambaka, S.; Khare, S. V.

    2007-02-09

    Transition-metal nitrides, such as TiN, have a wide variety of applications as hard, wear-resistant coatings, as diffusion barriers, and as scratch-resistant and anti-reflective coatings in optics. Understanding the surface morphological and microstructural evolution of these materials is crucial for improving the performance of devices. Studies of surface step dynamics enable determination of the rate-limiting mechanisms, corresponding surface mass transport parameters, and step energies. However, most models describing these phenomena are limited in application to simple elemental metal and semiconductor surfaces. Here, we summarize recent progress toward elucidating the interplay of surface and bulk diffusion processes on morphological evolution of compound surfaces. Specifically, we analyze the coarsening/decay kinetics of two- and three-dimensional TiN(111) islands and the effect of surface-terminated dislocations on TiN(111) steps.

  12. Reactive Transport in Porous Media: Pore-scale Mass Exchange between Aqueous Phase and Biofilms

    NASA Astrophysics Data System (ADS)

    Hassanizadeh, S.; Qin, C.

    2013-12-01

    and biofilms is empirically introduced which lacks somewhat physical fundamentals. Therefore, to better characterize the mass exchange between aqueous phase and biofilms, in this work we start with the local descriptions of solute transport in porous media with biofilms. Then, the upscaled average equations of solute transport in both aqueous phase and biofilms are obtained by averaging the local equations over a domain of interest, like a pore throat or a typical REV of porous media. Based on some assumptions, we can reach a general form of first-order kinetic mass exchange model. As a first attempt, we limit investigates of solute mass exchange to the pore scale. The dependence of pore-scale mass exchange coefficient on a number of pore-scale parameters (such as pore structure, Damköhler number and volume fraction of biofilms) is investigated. Our studies show that this coefficient strongly depends on pore geometry, volume fraction of biofilms, Damköhler number and diffusivity ratio. Particularly, our results can be key inputs to the pore-network modeling of bioclogging.

  13. Kinetics of exogenous induction of the hexose-6-phosphate transport system of Escherichia coli.

    PubMed

    Winkler, H H

    1971-07-01

    The kinetics of the exogenous induction of the hexose-phosphate transport system by glucose-6-phosphate (G6P) was investigated. The induction of this system by extracellular but not intracellular G6P was confirmed. The differential rate of synthesis was linear, a function of the extracellular concentration of G6P and independent of the previous induction history of the culture. Neither maintenance nor autocatalysis, phenomena described in the induction of the lac operon, were observed in the exogenous induction of hexose-phosphate transport. Fructose-6-phosphate, a potent competitive inhibitor of G6P influx, had no effect on the induction of the system by G6P, indicating that the transport of inducer was not involved in the induction process. PMID:4935331

  14. Predictive mathematical modeling of trickling bed biofilters for elucidating mass transfer and kinetic effects

    SciTech Connect

    Barton, J.W.; Zhang, X.S.; Klasson, K.T.; Davison, B.H.

    1998-03-01

    Mathematical models of varying complexity have been proposed in the open literature for describing uptake of volatile organics in trickling bed biofilters. Many simpler descriptions yield relatively accurate solutions, but are limited as predictive tools by numerous assumptions which decrease the utility of the model. Trickle bed operation on the boundary between mass transfer and kinetic limitation regimes serves as one example in which these models may be insufficient. One-dimensional models may also fail to consider important effects/relationships in multiple directions, limiting their usefulness. This paper discusses the use of a predictive, two-dimensional mathematical model to describe microbial uptake, diffusion through a biofilm, and mass transfer of VOCs from gas to liquid. The model is validated by experimental data collected from operating trickle-bed bioreactors designed for removing sparingly soluble gaseous contaminants. Axial and radial (biofilm) concentration profiles are presented, along with validation results. Operation in regimes in which both mass transfer and kinetic factors play significant roles are discussed, along with predictive modeling implications.

  15. Experimental Studies on Mass Transport of Cadmium-Zinc Telluride by Physical Vapor Transport

    NASA Technical Reports Server (NTRS)

    Palosz, W.; Szofran, F. R.; Lehoczky, S. L.

    1995-01-01

    Experimental studies on mass transport of ternary compound, Cd(1-x)Zn(x)Te by physical vapor transport (PVT) for source compositions up to X = 0.21 are presented. The effect of thermochemical (temperatures, vapor composition) and other factors (preparation of the source, crystal growth rate, temperature gradient) on composition and composition profiles of the grown crystals were investigated. A steep decrease in the mass flux with an increase in X(crystal) for X less than 0.1, and a difference in composition between the source and the deposited material have been observed. The composition profiles of the crystals were found to depend on the density and pretreatment of the source, and on the temperature gradient in the source zone. The homogeneity of the crystals improves at low undercoolings and/or when an appropriate excess of metal constituents is present in the vapor phase. The experimental results are in good agreement with our thermochemical model of this system.

  16. TICKET-UWM: a coupled kinetic, equilibrium, and transport screening model for metals in lakes.

    PubMed

    Farley, Kevin J; Carbonaro, Richard F; Fanelli, Christopher J; Costanzo, Robert; Rader, Kevin J; Di Toro, Dominic M

    2011-06-01

    The tableau input coupled kinetic equilibrium transport-unit world model (TICKET-UWM) has been developed as a screening model for assessing potential environmental risks associated with the release of metals into lakes. The model is based on a fully implicit, one-step solution algorithm that allows for simultaneous consideration of dissolved and particulate phase transport; metal complexation to organic matter and inorganic ligands; precipitation of metal hydroxides, carbonates, and sulfides; competitive interactions of metals and major cations with biotic ligands; a simplified description of biogeochemical cycling of organic carbon and sulfur; and dissolution kinetics for metal powders, massives, and other solid forms. Application of TICKET-UWM to a generalized lake in the Sudbury area of the Canadian Shield is presented to demonstrate the overall cycling of metals in lakes and the nonlinear effects of chemical speciation on metal responses. In addition, the model is used to calculate critical loads for metals, with acute toxicity of Daphnia magna as the final endpoint. Model results show that the critical loads for Cu, Ni, Pb, and Zn varied from 2.5 to 39.0 g metal/m(2) -year and were found to be one or more orders of magnitude higher than comparable loads for pesticides (lindane, 4,4'-DDT) and several polyaromatic hydrocarbon (PAH) compounds. In sensitivity calculations, critical metal-loading rates were found to vary significantly as a function of the hydraulic detention time, water hardness, and metal dissolution kinetic rates. PMID:21381089

  17. A new dynamic fluid-kinetic model for plasma transport within the plasmaspheric plume

    NASA Astrophysics Data System (ADS)

    Wang, Y.; Tu, J.; Song, P.

    2011-12-01

    A new dynamic fluid-kinetic (DyFk) model is proposed and developed for investigating the plasma transport from the plasmasphere to the dayside magnetopause through the plasmaspheric plume. This model treats a closed flux tube in a local sense, in contrast to the global sense. The flux tube is allowed to move both radially from near the Earth to the magnetopause, which may result in expansion in its volume, and azimuthally around the Earth. Plasma may flow along the flux tube. The numerical simulation model couples a truncated version of the field line interhemispheric plasma (FLIP) model at altitudes below 800 km and a generalized semi-kinetic (GSK) model above it with an overlapped boundary region in each of the hemispheres. A self-consistently treatment of the ionospheric losses and production with possible heat sinks couples to a kinetic treatment of the multiple ion species (O+/ H+/ He+) and electrons in the plasmasphere. This model includes the effects of the convection of the plasmaspheric flux tube, parallel electric field, magnetic mirror force, centrifugal force, changing ionospheric conditions, Coulomb and ion-neutral collisions, and anisotropic temperatures, as well as the wave-particle interaction. The preliminary simulation results of the multi-species ion transport within a plasmaspheric plume will be presented.

  18. Kinetic Desorption and Sorption of U(VI) During Reactive Transport in a Contaminated Hanford Sediment

    SciTech Connect

    Qafoku, Nik; Zachara, John M.; Liu, Chongxuan; Gassman, Paul L.; Qafoku, Odeta; Smith, Steven C.

    2005-05-12

    Column experiments were conducted to investigate U(VI) desorption and sorption kinetics in a sand-textured, contaminated (22.7 µmol kg-1) capillary fringe sediment that had experienced long-term exposure to U(VI). The clay fraction mineralogy of the sediment was dominated by montmorillonite, muscovite, vermiculite, and chlorite. Saturated column experiments were performed under mildly alkaline/calcareous conditions representative of the Hanford site where uranyl–carbonate and calcium–uranyl–carbonate complexes dominate aqueous speciation. A U(VI) free solution was used to study U(VI) desorption in columns where different flow rates were applied. Uranium(VI) sorption was studied after the desorption of labile contaminant U(VI) using different U(VI) concentrations in the leaching solution. Strong kinetic behavior was observed for both U(VI) desorption and sorption. Although U(VI) is semi–mobile in mildly alkaline, calcareous subsurface environments, our results showed substantial U(VI) sorption, significant retardation during transport, and atypical breakthrough curves with extended tailing. A distributed rate model was applied to describe the effluent data and to allow comparisons between the desorption rate of contaminant U(VI) with the rate of short-term U(VI) sorption. Desorption was the slower process. Our results suggest that U(VI) release and transport in the vadose zone and aquifer system from which the sediment was obtained are kinetically controlled.

  19. Mass transfer kinetics during deep fat frying of wheat starch and gluten based snacks

    NASA Astrophysics Data System (ADS)

    Sobukola, O. P.; Bouchon, P.

    2014-06-01

    Mass transfer (moisture loss and oil uptake) kinetics during deep fat frying of wheat starch and gluten based snacks was investigated. Both followed a modified first order reaction. Activation energies, z-value, and highest values of D and k for moisture loss and oil uptake were 28.608 kJ/mol, 129.88 °C, 490 and 0.0080 s-1; and 60.398 kJ/mol, 61.79 °C, 1,354.71 and 0.0052 s-1, respectively.

  20. Improved Predictions of Carbon Tetrachloride Contaminant Flow and Transport: Implementation of Kinetic Volatilization and Multicomponent NAPL Behavior

    SciTech Connect

    Oostrom, Martinus; Zhang, Z. F.; Freedman, Vicky L.; Tartakovsky, Guzel D.

    2008-09-29

    Carbon tetrachloride (CT) was discharged to waste sites that are included in the 200-PW-1 Operable Unit in Hanford 200 West Area. Fluor Hanford, Inc. is conducting a Comprehensive Environmental Response, Compensation, and Liability Act (CERCLA) remedial investigation/feasibility study (RI/FS) for the 200-PW-1 Operable Unit. The RI/FS process and remedial investigations for the 200-PW-1, 200 PW-3, and 200-PW-6 Operable Units are described in the Plutonium/Organic-Rich Process Condensate/Process Waste Groups Operable Unit RI/FS Work Plan. As part of this overall effort, Pacific Northwest National Laboratory (PNNL) was contracted to improve the STOMP simulator (White and Oostrom, 2006) by incorporating kinetic volatilization of nonaqueous phase liquids (NAPL) and multicomponent flow and transport. This work supports the U.S. Department of Energy's (DOE's) efforts to characterize the nature and distribution of CT in the 200 West Area and subsequently select an appropriate final remedy. Previous numerical simulation results with the STOMP simulator have overestimated the effect of soil vapor extraction (SVE) on subsurface CT, showing rapid removal of considerably more CT than has actually been recovered so far. These previous multiphase simulations modeled CT mass transfer between phases based on equilibrium partitioning. Equilibrium volatilization can overestimate volatilization because mass transfer limitations present in the field are not considered. Previous simulations were also conducted by modeling the NAPL as a single component, CT. In reality, however, the NAPL mixture disposed of at the Hanford site contained several non-volatile and nearly insoluble organic components, resulting in time-variant fluid properties as the CT component volatilized or dissolved over time. Simulation of CT removal from a DNAPL mixture using single-component DNAPL properties typically leads to an overestimation of CT removal. Other possible reasons for the discrepancy between

  1. Dusty air masses transport between Amazon Basin and Caribbean Islands

    NASA Astrophysics Data System (ADS)

    Euphrasie-Clotilde, Lovely; Molinie, Jack; Prospero, Joseph; Feuillard, Tony; Brute, Francenor; Jeannot, Alexis

    2015-04-01

    Depend on the month, African desert dust affect different parts of the North Atlantic Ocean. From December to April, Saharan dust outbreaks are often reported over the amazon basin and from May to November over the Caribbean islands and the southern regions of USA. This annual oscillation of Saharan dust presence, related to the ITCZ position, is perturbed some time, during March. Indeed, over Guadeloupe, the air quality network observed between 2007 and 2012 several dust events during March. In this paper, using HISPLIT back trajectories, we analyzed air masses trajectories for March dust events observed in Guadeloupe, from 2007 to 2012.We observed that the high pressure positions over the Atlantic Ocean allow the transport of dusty air masses from southern region of West Africa to the Caribbean Sea with a path crossing close to coastal region of French Guyana. Complementary investigations including the relationship between PM10 concentrations recorded in two sites Pointe-a-Pitre in the Caribbean, and Cayenne in French Guyana, have been done. Moreover we focus on the mean delay observed between the times arrival. All the results show a link between pathway of dusty air masses present over amazon basin and over the Caribbean region during several event of March. The next step will be the comparison of mineral dust composition for this particular month.

  2. Reaction kinetic parameters for ion transport from steady-state current-voltage curves.

    PubMed Central

    Gradmann, D; Klieber, H G; Hansen, U P

    1987-01-01

    This study demonstrates possible ways to estimate the rate constants of reaction kinetic models for ion transport from steady-state current-voltage data as measured at various substrate concentrations. This issue is treated theoretically by algebraic reduction and extension of a reaction kinetic four-state model for uniport. Furthermore, an example for application is given; current-voltage data from an open K+ selective channel (Schroeder, J.I., R. Hedrich, and J.M. Fernandez, 1984, Nature (Lond.), 312:361-362) supplemented by some new data have been evaluated. The analysis yields absolute numerical estimates of the 14 rate constants of a six-state model, which is discussed in a wider context. PMID:2437973

  3. Solvent-Induced Crystallization in Poly(Ethylene Terephthalate) during Mass Transport

    NASA Astrophysics Data System (ADS)

    Ouyang, Hao

    2001-03-01

    The solvent transport in poly(ethylene terephthalate) (PET) and related phase transformation were investigated. The data of mass sorption were analyzed according to Harmon¡¦s model for Case I (Fickian), Case II (swelling) and anomalous transport. This transport process in PET is accompanied by the induced crystallization of the original amorphous state. The transformation was studied by wide angle x-ray scattering (WAXS), small angle x-ray scattering (SAXS), Differential Scanning Calorimeter (DSC), density gradient column, and Fourier Transform Infra-Red (FTIR). During this process, the matrix is under a compressive strain that causes different kinetic path of crystallization as compared to that by thermal annealing. This state of strain will assist the development of the solvent-induced crystallization. It also can be explained in terms of the principle of Le Chatelier if the local equilibrium is assumed. The model regarding the crystallization was proposed in terms of the study of long period L, the crystal thickness lc and the thickness of amorphous layer la, obtained from the linear correlation function and interface distribution function.

  4. Kinetic electron and ion instability of the lunar wake simulated at physical mass ratio

    NASA Astrophysics Data System (ADS)

    Haakonsen, Christian Bernt; Hutchinson, Ian H.; Zhou, Chuteng

    2015-03-01

    The solar wind wake behind the moon is studied with 1D electrostatic particle-in-cell (PIC) simulations using a physical ion to electron mass ratio (unlike prior investigations); the simulations also apply more generally to supersonic flow of dense magnetized plasma past non-magnetic objects. A hybrid electrostatic Boltzmann electron treatment is first used to investigate the ion stability in the absence of kinetic electron effects, showing that the ions are two-stream unstable for downstream wake distances (in lunar radii) greater than about three times the solar wind Mach number. Simulations with PIC electrons are then used to show that kinetic electron effects can lead to disruption of the ion beams at least three times closer to the moon than in the hybrid simulations. This disruption occurs as the result of a novel wake phenomenon: the non-linear growth of electron holes spawned from a narrow dimple in the electron velocity distribution. Most of the holes arising from the dimple are small and quickly leave the wake, approximately following the unperturbed electron phase-space trajectories, but some holes originating near the center of the wake remain and grow large enough to trigger disruption of the ion beams. Non-linear kinetic-electron effects are therefore essential to a comprehensive understanding of the 1D electrostatic stability of such wakes, and possible observational signatures in ARTEMIS data from the lunar wake are discussed.

  5. Kinetic electron and ion instability of the lunar wake simulated at physical mass ratio

    SciTech Connect

    Haakonsen, Christian Bernt Hutchinson, Ian H. Zhou, Chuteng

    2015-03-15

    The solar wind wake behind the moon is studied with 1D electrostatic particle-in-cell (PIC) simulations using a physical ion to electron mass ratio (unlike prior investigations); the simulations also apply more generally to supersonic flow of dense magnetized plasma past non-magnetic objects. A hybrid electrostatic Boltzmann electron treatment is first used to investigate the ion stability in the absence of kinetic electron effects, showing that the ions are two-stream unstable for downstream wake distances (in lunar radii) greater than about three times the solar wind Mach number. Simulations with PIC electrons are then used to show that kinetic electron effects can lead to disruption of the ion beams at least three times closer to the moon than in the hybrid simulations. This disruption occurs as the result of a novel wake phenomenon: the non-linear growth of electron holes spawned from a narrow dimple in the electron velocity distribution. Most of the holes arising from the dimple are small and quickly leave the wake, approximately following the unperturbed electron phase-space trajectories, but some holes originating near the center of the wake remain and grow large enough to trigger disruption of the ion beams. Non-linear kinetic-electron effects are therefore essential to a comprehensive understanding of the 1D electrostatic stability of such wakes, and possible observational signatures in ARTEMIS data from the lunar wake are discussed.

  6. Infrared and Mass Analyzed Ion Kinetic Energy Spectroscopy of Cluster Ions

    NASA Astrophysics Data System (ADS)

    Feinberg, Thomas Neal

    A new method for obtaining mass analyzed kinetic energy spectroscopy for the study of cluster ions was tested. The experiments utilized an MS/MS instrument (Quadrupole/Electric Sector Analyzer) coupled to a cluster beam source. The ion source consisted of a molecular beam excited by high energy electron impact. Experiments were conducted using argon and argon/ethene gas mixtures in the ion source. Kinetic energy spectra of collision induced dissociation products and carbon dioxide laser photodissociation products were analyzed. The results for argon dimers showed a laser polarization effect on the measurement of the kinetic energy of the fragment argon ions in the infrared photodissociation event. When ionization occurred within the supersonic expansion zone, the polarization effects were no longer observed. Ethene gas in the ion source produced a variety of ions; some of these showed photodissociation efficiencies within the region of the monomer nu_7 vibrational mode. The spectroscopy and collision induced dissociation data are consistent with a structure consisting of a central core ion surrounded by one or more ethene molecules.

  7. Platelet Transport Rates and Binding Kinetics at High Shear over a Thrombus

    PubMed Central

    Bark, David L.; Ku, David N.

    2013-01-01

    Thrombus formation over a ruptured atherosclerotic plaque cap can occlude an artery with fatal consequences. We describe a computational model of platelet transport and binding to interpret rate-limiting steps seen in experimental thrombus formation over a collagen-coated stenosis. The model is used to compute shear rates in stenoses with growing boundaries. In the model, moving erythrocytes influence platelet transport based on shear-dependent enhanced diffusivity and a nonuniform platelet distribution. Adhesion is modeled as platelet-platelet binding kinetics. The results indicate that observed thrombus growth rates are limited by platelet transport to the wall for shear rates up to 6000 s−1. Above 7000 s−1, the thrombus growth rate is likely limited by binding kinetics (10−4 m/s). Thrombus growth computed from these rate-limiting steps match the thrombus location and occlusion times for experimental conditions if a lag time for platelet activation is included. Using fitted parameters, the model is then used to predict thrombus size and shape at a higher Reynolds number flow consistent with coronary artery disease. PMID:23870271

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

    SciTech Connect

    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.

  9. Laboratory investigation of the role of desorption kinetics on americium transport associated with bentonite colloids.

    PubMed

    Dittrich, Timothy Mark; Boukhalfa, Hakim; Ware, Stuart Douglas; Reimus, Paul William

    2015-10-01

    Understanding the parameters that control colloid-mediated transport of radionuclides is important for the safe disposal of used nuclear fuel. We report an experimental and reactive transport modeling examination of americium transport in a groundwater-bentonite-fracture fill material system. A series of batch sorption and column transport experiments were conducted to determine the role of desorption kinetics from bentonite colloids in the transport of americium through fracture materials. We used fracture fill material from a shear zone in altered granodiorite collected from the Grimsel Test Site (GTS) in Switzerland and colloidal suspensions generated from FEBEX bentonite, a potential repository backfill material. The colloidal suspension (100 mg L(-1)) was prepared in synthetic groundwater that matched the natural water chemistry at GTS and was spiked with 5.5 × 10(-10) M (241)Am. Batch characterizations indicated that 97% of the americium in the stock suspension was adsorbed to the colloids. Breakthrough experiments conducted by injecting the americium colloidal suspension through three identical columns in series, each with mean residence times of 6 h, show that more than 95% of the bentonite colloids were transported through each of the columns, with modeled colloid filtration rates (k(f)) of 0.01-0.02 h(-1). Am recoveries in each column were 55-60%, and Am desorption rate constants from the colloids, determined from 1-D transport modeling, were 0.96, 0.98, and 0.91 h(-1) in the three columns, respectively. The consistency in Am recoveries and desorption rate constants in each column indicates that the Am was not associated with binding sites of widely-varying strengths on the colloids, as one binding site with fast kinetics represented the system accurately for all three sequential columns. Our data suggest that colloid-mediated transport of Am in a bentonite-fracture fill material system is unlikely to result in transport over long distance scales because

  10. Laboratory investigation of the role of desorption kinetics on americium transport associated with bentonite colloids

    DOE PAGESBeta

    Dittrich, Timothy Mark; Boukhalfa, Hakim; Ware, Stuart Douglas; Reimus, Paul William

    2015-07-13

    Understanding the parameters that control colloid-mediated transport of radionuclides is important for the safe disposal of used nuclear fuel. We report an experimental and reactive transport modeling examination of americium transport in a groundwater–bentonite–fracture fill material system. A series of batch sorption and column transport experiments were conducted to determine the role of desorption kinetics from bentonite colloids in the transport of americium through fracture materials. We used fracture fill material from a shear zone in altered granodiorite collected from the Grimsel Test Site (GTS) in Switzerland and colloidal suspensions generated from FEBEX bentonite, a potential repository backfill material. Themore » colloidal suspension (100 mg L–1) was prepared in synthetic groundwater that matched the natural water chemistry at GTS and was spiked with 5.5 × 10–10 M241Am. Batch characterizations indicated that 97% of the americium in the stock suspension was adsorbed to the colloids. Breakthrough experiments conducted by injecting the americium colloidal suspension through three identical columns in series, each with mean residence times of 6 h, show that more than 95% of the bentonite colloids were transported through each of the columns, with modeled colloid filtration rates (kf) of 0.01–0.02 h–1. Am recoveries in each column were 55–60%, and Am desorption rate constants from the colloids, determined from 1-D transport modeling, were 0.96, 0.98, and 0.91 h–1 in the three columns, respectively. The consistency in Am recoveries and desorption rate constants in each column indicates that the Am was not associated with binding sites of widely-varying strengths on the colloids, as one binding site with fast kinetics represented the system accurately for all three sequential columns. As a result, our data suggest that colloid-mediated transport of Am in a bentonite-fracture fill material system is unlikely to result in transport over long

  11. Laboratory investigation of the role of desorption kinetics on americium transport associated with bentonite colloids

    SciTech Connect

    Dittrich, Timothy Mark; Boukhalfa, Hakim; Ware, Stuart Douglas; Reimus, Paul William

    2015-07-13

    Understanding the parameters that control colloid-mediated transport of radionuclides is important for the safe disposal of used nuclear fuel. We report an experimental and reactive transport modeling examination of americium transport in a groundwater–bentonite–fracture fill material system. A series of batch sorption and column transport experiments were conducted to determine the role of desorption kinetics from bentonite colloids in the transport of americium through fracture materials. We used fracture fill material from a shear zone in altered granodiorite collected from the Grimsel Test Site (GTS) in Switzerland and colloidal suspensions generated from FEBEX bentonite, a potential repository backfill material. The colloidal suspension (100 mg L–1) was prepared in synthetic groundwater that matched the natural water chemistry at GTS and was spiked with 5.5 × 10–10 M241Am. Batch characterizations indicated that 97% of the americium in the stock suspension was adsorbed to the colloids. Breakthrough experiments conducted by injecting the americium colloidal suspension through three identical columns in series, each with mean residence times of 6 h, show that more than 95% of the bentonite colloids were transported through each of the columns, with modeled colloid filtration rates (kf) of 0.01–0.02 h–1. Am recoveries in each column were 55–60%, and Am desorption rate constants from the colloids, determined from 1-D transport modeling, were 0.96, 0.98, and 0.91 h–1 in the three columns, respectively. The consistency in Am recoveries and desorption rate constants in each column indicates that the Am was not associated with binding sites of widely-varying strengths on the colloids, as one binding site with fast kinetics represented the system accurately for all three sequential columns. As a result, our data suggest that colloid-mediated transport of Am in a bentonite-fracture fill

  12. Microbial synthesis gas utilization and ways to resolve kinetic and mass-transfer limitations.

    PubMed

    Yasin, Muhammad; Jeong, Yeseul; Park, Shinyoung; Jeong, Jiyeong; Lee, Eun Yeol; Lovitt, Robert W; Kim, Byung Hong; Lee, Jinwon; Chang, In Seop

    2015-02-01

    Microbial conversion of syngas to energy-dense biofuels and valuable chemicals is a potential technology for the efficient utilization of fossils (e.g., coal) and renewable resources (e.g., lignocellulosic biomass) in an environmentally friendly manner. However, gas-liquid mass transfer and kinetic limitations are still major constraints that limit the widespread adoption and successful commercialization of the technology. This review paper provides rationales for syngas bioconversion and summarizes the reaction limited conditions along with the possible strategies to overcome these challenges. Mass transfer and economic performances of various reactor configurations are compared, and an ideal case for optimum bioreactor operation is presented. Overall, the challenges with the bioprocessing steps are highlighted, and potential solutions are suggested. Future research directions are provided and a conceptual design for a membrane-based syngas biorefinery is proposed. PMID:25443672

  13. A kinetic analysis of protein transport through the anthrax toxin channel

    PubMed Central

    Kienker, Paul K.; Briggs, Stephen W.; Finkelstein, Alan

    2011-01-01

    Anthrax toxin is composed of three proteins: a translocase heptameric channel, (PA63)7, formed from protective antigen (PA), which allows the other two proteins, lethal factor (LF) and edema factor (EF), to translocate across a host cell’s endosomal membrane, disrupting cellular homeostasis. (PA63)7 incorporated into planar phospholipid bilayer membranes forms a channel capable of transporting LF and EF. Protein translocation through the channel can be driven by voltage on a timescale of seconds. A characteristic of the translocation of LFN, the N-terminal 263 residues of LF, is its S-shaped kinetics. Because all of the translocation experiments reported in the literature have been performed with more than one LFN molecule bound to most of the channels, it is not clear whether the S-shaped kinetics are an intrinsic characteristic of translocation kinetics or are merely a consequence of the translocation in tandem of two or three LFNs. In this paper, we show both in macroscopic and single-channel experiments that even with only one LFN bound to the channel, the translocation kinetics are S shaped. As expected, the translocation rate is slower with more than one LFN bound. We also present a simple electrodiffusion model of translocation in which LFN is represented as a charged rod that moves subject to both Brownian motion and an applied electric field. The cumulative distribution of first-passage times of the rod past the end of the channel displays S-shaped kinetics with a voltage dependence in agreement with experimental data. PMID:21624946

  14. Distinct kinetics of synaptic structural plasticity, memory formation, and memory decay in massed and spaced learning

    PubMed Central

    Aziz, Wajeeha; Wang, Wen; Kesaf, Sebnem; Mohamed, Alsayed Abdelhamid; Fukazawa, Yugo; Shigemoto, Ryuichi

    2014-01-01

    Long-lasting memories are formed when the stimulus is temporally distributed (spacing effect). However, the synaptic mechanisms underlying this robust phenomenon and the precise time course of the synaptic modifications that occur during learning remain unclear. Here we examined the adaptation of horizontal optokinetic response in mice that underwent 1 h of massed and spaced training at varying intervals. Despite similar acquisition by all training protocols, 1 h of spacing produced the highest memory retention at 24 h, which lasted for 1 mo. The distinct kinetics of memory are strongly correlated with the reduction of floccular parallel fiber–Purkinje cell synapses but not with AMPA receptor (AMPAR) number and synapse size. After the spaced training, we observed 25%, 23%, and 12% reduction in AMPAR density, synapse size, and synapse number, respectively. Four hours after the spaced training, half of the synapses and Purkinje cell spines had been eliminated, whereas AMPAR density and synapse size were recovered in remaining synapses. Surprisingly, massed training also produced long-term memory and halving of synapses; however, this occurred slowly over days, and the memory lasted for only 1 wk. This distinct kinetics of structural plasticity may serve as a basis for unique temporal profiles in the formation and decay of memory with or without intervals. PMID:24367076

  15. Mass transport measurements and modeling for chemical vapor infiltration

    SciTech Connect

    Starr, T.L.; Chiang, D.Y.; Fiadzo, O.G.; Hablutzel, N.

    1997-12-01

    This project involves experimental and modeling investigation of densification behavior and mass transport in fiber preforms and partially densified composites, and application of these results to chemical vapor infiltration (CVI) process modeling. This supports work on-going at ORNL in process development for fabrication of ceramic matrix composite (CMC) tubes. Tube-shaped composite preforms are fabricated at ORNL with Nextel{trademark} 312 fiber (3M Corporation, St. Paul, MN) by placing and compressing several layers of braided sleeve on a tubular mandrel. In terms of fiber architecture these preforms are significantly different than those made previously with Nicalon{trademark} fiber (Nippon Carbon Corp., Tokyo, Japan) square weave cloth. The authors have made microstructure and permeability measurements on several of these preforms and a few partially densified composites so as to better understand their densification behavior during CVI.

  16. Restricted mass transport effects on free radical reactions

    NASA Astrophysics Data System (ADS)

    Buchanan, A. C., III; Britt, P. F.; Thomas, K. B.

    Coal possesses a complex chemical and physical structure. The cross-linked, network structure can lead to alterations in normal thermally-induced, free-radical decay pathways as a consequence of restrictions on mass transport. Moreover, in coal liquefaction, access of an external hydrogen donor to a reactive radical site can be hindered by the substantial domains of microporosity present in coals. However, previous work indicates that diffusion effects do not appear to be playing an important role in this coal conversion chemistry. Several possible explanations for this phenomenon were advanced including the potential involvement of a hydrogen hopping/radical relay mechanism recently discovered model systems in the authors' laboratories. The authors have employed silica-anchored compounds to explore the effects of restricted mass transport on the pyrolysis mechanisms of coal model compounds. In studies of two-component systems, cases have been discovered where radical centers can be rapidly relocated in the diffusionally constrained environment as a consequence of rapid serial hydrogen atom transfers. This chemistry can have substantial effects on thermal decomposition rates and on product selectivities. In this study, the authors examine additional surfaces to systematically investigate the impact of molecular structure on the hydrogen atom transfer promoted radical relay mechanism. Silica-attached 1,3-diphenylpropane (approximately Ph(CH2)3Ph, or approximately DPP) was chosen as the thermally reactive component, since it can be considered prototypical of linkages in coal that do not contain weak bonds easily cleaved at coal liquefaction temperatures (ca. 4000 C), but which crack at reasonable rates if benzylic radicals can be generated by hydrogen abstraction. The rate of such hydrogen transfers under restricted diffusion will be highly dependent on the structure and proximity of neighboring molecules.

  17. Materials with engineered mesoporosity for programmed mass transport

    NASA Astrophysics Data System (ADS)

    Gough, Dara V.

    Transport in nanostructured materials is of great interest for scientists in various fields, including molecular sequestration, catalysis, artificial photosynthesis and energy storage. This thesis will present work on the transport of molecular and ionic species in mesoporous materials (materials with pore sizes between 2 and 50 nm). Initially, discussion will focus on the synthesis of mesoporous ZnS nanorattles and the size selected mass transport of small molecules through the mesopores. Discussion will then shift of exploration of cation exchange and electroless plating of metals to alter the mesoporous hollow sphere (MHS) materials and properties. The focus of discussion will then shift to the transport of ions into and out of a hierarchically structured gold electrode. Finally, a model gamma-bactiophage was developed to study the electromigration of charged molecules into and out of a confined geometry. A catalytically active biomolecular species was encapsulated within the central cavity of ZnS MHS. Both the activity of the encapsulated enzyme and the size-selective transport through the wall of the MHS were verified through the use of a common fluorogen, hydrogen peroxide, and sodium azide. Additionally, the protection of the enzyme was shown through size-selected blocking of a protease. The mesoporous hollow sphere system introduces size-selectivity to catalyzed chemical reactions; future work may include variations in pore sizes, and pore wall chemical functionalization. The pore size in ZnS mesoporous hollow spheres is controlled between 2.5 and 4.1 nm through swelling of the lyotropic liquid crystal template. The incorporation of a swelling agent is shown to linearly vary the hexagonal lyotropic liquid crystalline phase, which templates the mesopores, while allowing the high fidelity synthesis of mesoporous hollow spheres. Fluorescnently labeled ssDNA was utilized as a probe to explore the change in mesopore permeability afforded by the swollen template

  18. Dynamic characterization of external and internal mass transport in heterotrophic biofilms from microsensors measurements.

    PubMed

    Guimerà, Xavier; Dorado, Antonio David; Bonsfills, Anna; Gabriel, Gemma; Gabriel, David; Gamisans, Xavier

    2016-10-01

    Knowledge of mass transport mechanisms in biofilm-based technologies such as biofilters is essential to improve bioreactors performance by preventing mass transport limitation. External and internal mass transport in biofilms was characterized in heterotrophic biofilms grown on a flat plate bioreactor. Mass transport resistance through the liquid-biofilm interphase and diffusion within biofilms were quantified by in situ measurements using microsensors with a high spatial resolution (<50 μm). Experimental conditions were selected using a mathematical procedure based on the Fisher Information Matrix to increase the reliability of experimental data and minimize confidence intervals of estimated mass transport coefficients. The sensitivity of external and internal mass transport resistances to flow conditions within the range of typical fluid velocities over biofilms (Reynolds numbers between 0.5 and 7) was assessed. Estimated external mass transfer coefficients at different liquid phase flow velocities showed discrepancies with studies considering laminar conditions in the diffusive boundary layer near the liquid-biofilm interphase. The correlation of effective diffusivity with flow velocities showed that the heterogeneous structure of biofilms defines the transport mechanisms inside biofilms. Internal mass transport was driven by diffusion through cell clusters and aggregates at Re below 2.8. Conversely, mass transport was driven by advection within pores, voids and water channels at Re above 5.6. Between both flow velocities, mass transport occurred by a combination of advection and diffusion. Effective diffusivities estimated at different biofilm densities showed a linear increase of mass transport resistance due to a porosity decrease up to biofilm densities of 50 g VSS·L(-1). Mass transport was strongly limited at higher biofilm densities. Internal mass transport results were used to propose an empirical correlation to assess the effective diffusivity

  19. Multigrid optimal mass transport for image registration and morphing

    NASA Astrophysics Data System (ADS)

    Rehman, Tauseef ur; Tannenbaum, Allen

    2007-02-01

    In this paper we present a computationally efficient Optimal Mass Transport algorithm. This method is based on the Monge-Kantorovich theory and is used for computing elastic registration and warping maps in image registration and morphing applications. This is a parameter free method which utilizes all of the grayscale data in an image pair in a symmetric fashion. No landmarks need to be specified for correspondence. In our work, we demonstrate significant improvement in computation time when our algorithm is applied as compared to the originally proposed method by Haker et al [1]. The original algorithm was based on a gradient descent method for removing the curl from an initial mass preserving map regarded as 2D vector field. This involves inverting the Laplacian in each iteration which is now computed using full multigrid technique resulting in an improvement in computational time by a factor of two. Greater improvement is achieved by decimating the curl in a multi-resolutional framework. The algorithm was applied to 2D short axis cardiac MRI images and brain MRI images for testing and comparison.

  20. Mass transport and element mobilisation during large-scale metasomatism

    NASA Astrophysics Data System (ADS)

    Putnis, C. V.; Austrheim, H.; Jamtveit, B.; Engvik, A. K.; Putnis, A.

    2009-04-01

    Replacement textures commonly occur in relation to fluid-driven large scale metasomatism and metamorphism and these processes are often related to mineralisation. For example, the albitisation of gabbroic rocks in the Bamble District, southern Norway is associated with ore deposits. Similar albitised rocks are also characteristic of the Curnamona Province, Australia, which includes large areas of mineralisation such as the Pb, Zn, Ag of the Broken Hill deposits as well as Cu, Au and U deposits. The main question addressed here is the mechanism of mass transport and hence element mobilisation. An indication of the former presence of fluids within a rock can be seen in mineral textures, such as porosity, replacement rims, replacement induced fracturing and crystallographic continuity across sharp compositional boundaries. Such textural observations from natural rocks as well as experimental products show that during mineral-fluid interaction, the crystallographic relations between parent and product phases control the nucleation of the product, and hence a coupling between dissolution and reprecipitation. If the rate of nucleation and growth of the product equals the dissolution rate, a pseudomorphic replacement takes place. The degree of epitaxy (or lattice misfit) at the interface, the relative solubility of parent and product phases and the molar volume changes control the microstructure of the product phase. The key observation is that these factors control the generation of porosity as well as reaction induced fracturing ahead of the main reaction interface. Porosity is generated whenever the amount of parent dissolved is greater than the amount of product reprecipitated, irrespective of the molar volume changes of the solid reactants and products. This porosity is occupied by the fluid phase during the reaction, and provides a mechanism of mass transport and fluid movement between reaction interface and the surrounding phases. The reaction-induced fracturing

  1. Kinetic Particle-In Simulations of Transport in a Tokamak Scrape-Off Layer.

    NASA Astrophysics Data System (ADS)

    Procassini, Richard Joseph

    1990-01-01

    The focus of this thesis is the application of particle-in-cell (PIC) simulation techniques to the study of particle and energy transport in the scrape-off layer (SOL) of a tokamak fusion device. The PIC computer code that is used in this endeavor provides a fully-kinetic, self-consistent description of plasma transport in one spatial dimension (along the open magnetic field lines in the SOL) and two velocity components (v_ {|} and v_{ |}). The diverted-tokamak SOL system was modeled with various levels of physical complexity. The most rudimentary system studied, a collisionless bounded plasma-sheath region, was used to investigate the dependence of the potential structure on the source distribution function used to inject plasma into the SOL. The results from this study were in reasonable agreement with the predictions of previously developed analytic theories. The next level of complexity included the effects of Coulomb collisions. Plasma transport in the SOL was modeled over the wide range of collisionality encountered in current and near-term devices. The electron heat conduction flux in these simulations was limited to 11-21% of the free-streaming thermal flux. Finally, the atomic physics processes of charge exchange and ionization were included in the collisional model. These interactions between the charged-plasma and recycled-neutral particles can significantly affect energy transport through the SOL. This complete version of the kinetic PIC model was used to simulate SOL transport for various values of neutral particle density between the low-and high-recycling limits. The electron and ion kinetic energy fluxes to the divertor plate exhibit a marked decrease as the level of neutral particle recycling increases. The performance of the direct implicit PIC code has been determined with regard to the size of the time step Delta t and grid spacing Delta z. Each of the physics packages incorporated into the PIC code has been benchmarked against either available

  2. Turbulence and mass-transports in stratocumulus clouds

    NASA Astrophysics Data System (ADS)

    Ghate, Virendra P.

    Boundary layer (BL) stratocumulus clouds are an important factor in the earth's radiation budget due to their high albedo and low cloud top heights. Continental BL stratocumulus clouds are closely coupled to the diurnal cycle and the turbulence in the BL affecting the surface energy and moisture budgets. In this study the turbulence and mass-transport structures in continental BL stratocumulus clouds are studied using data from the Atmospheric Radiation Measurements (ARM)'s Southern Great Plains (SGP) observing facility located at Lamont, Oklahoma. High temporal (4 sec) and spatial (45 m) resolution observations from a vertically pointing 35 GHz cloud Doppler radar were used to obtain the in-cloud vertical velocity probability density function (pdf) in the absence of precipitation size hydrometeors. A total of 70 hours of radar data were analyzed to report half-hourly statistics of vertical velocity variance, skewness, updraft fraction, downdraft and velocity binned mass-flux at five cloud depth normalized levels. The variance showed a general decrease with increase in height in the cloud layer while the skewness is weakly positive in the cloud layer and negative near cloud top. The updraft fraction decreases with height with the decrease mainly occurring in the upper half of the cloud layer. The downdraft fraction increases with decrease in height with the increase being almost linear. The velocity of eddies responsible for maximum mass-transport decreases from of 0.4 ms-1 near cloud base to 0.2 ms-1 near cloud top. The half-hour periods were then classified based on the surface buoyancy flux as stable or unstable and it was found that the variance near cloud top is higher during the stable periods as compared to the unstable periods. Classification was also made based on the cloud depth to BL depth ratio (CBR) being greater or less than 0.3. The variance profile was similar for the classification while the skewness was almost zero during periods with CBR less 0

  3. Turbulence structure and turbulence kinetic energy transport in multiscale/fractal-generated turbulence

    NASA Astrophysics Data System (ADS)

    Nagata, Kouji; Sakai, Yasuhiko; Inaba, Takuto; Suzuki, Hiroki; Terashima, Osamu; Suzuki, Hiroyuki

    2013-06-01

    The turbulence structure and turbulence kinetic energy transport in multiscale/fractal-generated turbulence in a wind tunnel are investigated. A low-blockage, space-filling square-type (i.e., fractal elements with square shapes) fractal grid is placed at the inlet of the test section. On the basis of the thickness of the biggest grid bar, t0, and the inflow velocity U∞, the Reynolds numbers (Re0) are set to 5900 and 11 400; these values are the same as those considered in previous experiments [D. Hurst and J. C. Vassilicos, "Scalings and decay of fractal-generated turbulence," Phys. Fluids 19, 035103 (2007), 10.1063/1.2676448; N. Mazellier and J. C. Vassilicos, "Turbulence without Richardson-Kolmogorov cascade," Phys. Fluids 22, 075101 (2010), 10.1063/1.3453708]. The turbulence characteristics are measured using hot-wire anemometry with I- and X-type probes. Generally, good agreements are observed despite the difference in the size of the test sections used: The longitudinal integral length-scale Lu and the Taylor microscale λ, and their ratio Lu/λ, are approximately constant during decay and are independent of the turbulent Reynolds number Reλ. Centerline statistical results support the finding of Mazellier and Vassilicos, namely, that the classical scaling of Lu/λ ˜ Reλ and the Richardson-Kolmogorov cascade are not universal to all boundary-free weakly sheared/strained turbulence. The cross-sectional profiles show that in the entire cross section of the tunnel, Lu/λ hardly changes in the decay region of the rms velocity, which implies that the turbulent field is self-similar. The production and transport of turbulence kinetic energy K in fractal grid turbulence are also investigated from cross-sectional profiles of the advection A^*, production P^*, triple-correlation transport T^*, pressure transport Π*, viscous diffusion D^*, and dissipation ɛ terms in the K transport equation. In the upstream region, turbulence produced by the biggest grid bar is

  4. Mass transport analysis in the near field of geologic repository

    NASA Astrophysics Data System (ADS)

    Lim, Doo-Hyun

    A two-dimensional model for the groundwater flow and the contaminant transport has been developed. A water-saturated, deep geologic repository for high-level radioactive wastes (HLW) is considered. The region containing a waste canister, a backfill material around the canister, and the near-field rock (NFR) surrounding the backfill is considered. Discrete-Fracture Network (DFN) is generated in the NFR based on distribution functions of the fracture geometry parameters by random sampling. Flow-bearing fracture network is identified, and is transformed into an equivalent continuous porous medium in two different ways without calculating flow rates through individual fractures. The first transformation is applied locally, generating a heterogeneous porous medium. The second transformation is applied for the entire NFR, resulting in a homogeneous porous medium. While the heterogeneous porous medium is considered to represent characteristics of water flow in DFN better than the homogeneous porous medium, the homogeneous porous medium was often used in previous performance assessment studies for its simplicity. After these transformations, the spatial distribution of groundwater flow rate is calculated by a finite element method. The numerical results for the total discharge at the outer boundary of the homogenized NFR after the second transformation are benchmarked by analytical solutions with a relative difference smaller than 0.55%. The contaminant transport is simulated by a random-walk particle-tracking method, based on the obtained flow-rate distribution. Previous study for a step equation that determines the movement of contaminant particles has been critically reviewed. Numerical results obtained by the first and second transformations have been compared. The second transformation gives smaller mean values of the residence time of particles in the NFR and greater mean values of the mass absorption rate at the outer boundary of NFR than the first one does. Thus

  5. Towards a unified linear kinetic transport model with the trace ion module for EIRENE

    NASA Astrophysics Data System (ADS)

    Seebacher, J.; Kendl, A.

    2012-04-01

    Linear kinetic Monte Carlo particle transport models are frequently employed in fusion plasma simulations to quantify atomic and surface effects on the main plasma flow dynamics. Separate codes are used for transport of neutral particles (incl. radiation) and charged particles (trace impurity ions). Integration of both modules into main plasma fluid solvers provides then self-consistent solutions, in principle. The required interfaces are far from trivial, because rapid atomic processes in particular in the edge region of fusion plasmas require either smoothing and resampling, or frequent transfer of particles from one into the other Monte Carlo code. We propose a different scheme here, in which despite the inherently different mathematical form of kinetic equations for ions and neutrals (e.g. Fokker-Planck vs. Boltzmann collision integrals) both types of particle orbits can be integrated into one single code. We show that the approximations and shortcomings of this “single sourcing” concept (e.g., restriction to explicit ion drift orbit integration) can be fully tolerable in a wide range of typical fusion edge plasma conditions, and be overcompensated by the code-system simplicity, as well as by inherently ensured consistency in geometry (one single numerical grid only) and (the common) atomic and surface process modules.

  6. Towards a unified linear kinetic transport model with the trace ion module for EIRENE

    PubMed Central

    Seebacher, J.; Kendl, A.

    2012-01-01

    Linear kinetic Monte Carlo particle transport models are frequently employed in fusion plasma simulations to quantify atomic and surface effects on the main plasma flow dynamics. Separate codes are used for transport of neutral particles (incl. radiation) and charged particles (trace impurity ions). Integration of both modules into main plasma fluid solvers provides then self-consistent solutions, in principle. The required interfaces are far from trivial, because rapid atomic processes in particular in the edge region of fusion plasmas require either smoothing and resampling, or frequent transfer of particles from one into the other Monte Carlo code. We propose a different scheme here, in which despite the inherently different mathematical form of kinetic equations for ions and neutrals (e.g. Fokker–Planck vs. Boltzmann collision integrals) both types of particle orbits can be integrated into one single code. We show that the approximations and shortcomings of this “single sourcing” concept (e.g., restriction to explicit ion drift orbit integration) can be fully tolerable in a wide range of typical fusion edge plasma conditions, and be overcompensated by the code-system simplicity, as well as by inherently ensured consistency in geometry (one single numerical grid only) and (the common) atomic and surface process modules. PMID:22474397

  7. TOPICAL REVIEW: Kinetic phenomena in charged particle transport in gases, swarm parameters and cross section data

    NASA Astrophysics Data System (ADS)

    Petrovic, Z. Lj; Suvakov, M.; Nikitovic, Z.; Dujko, S.; Sasic, O.; Jovanovic, J.; Malovic, G.; Stojanovic, V.

    2007-02-01

    In this review we discuss the current status of the physics of charged particle swarms, mainly electrons. The whole field is analysed mainly through its relationship to plasma modelling and illustrated by some recent examples developed mainly by our group. The measurements of the swarm coefficients and the availability of the data are briefly discussed. More time is devoted to the development of complete electron molecule cross section sets along with recent examples such as NO, CF4 and HBr. We extend the discussion to the availability of ion and fast neutral data and how swarm experiments may serve to provide new data. As a point where new insight into the kinetics of charge particle transport is provided, the role of kinetic phenomena is discussed and recent examples are listed. We focus here on giving two examples on how non-conservative processes make dramatic effects in transport, the negative absolute mobility and the negative differential conductivity for positrons in argon. Finally we discuss the applicability of swarm data in plasma modelling and the relationship to other fields where swarm experiments and analysis make significant contributions. Based on the general invited lecture presented by the first author at ESCAMPIG 2006 at Lecce in Italy.

  8. Study of electron transport in a Hall thruster by axial-radial fully kinetic particle simulation

    NASA Astrophysics Data System (ADS)

    Cho, Shinatora; Watanabe, Hiroki; Kubota, Kenichi; Iihara, Shigeyasu; Fuchigami, Kenji; Uematsu, Kazuo; Funaki, Ikkoh

    2015-10-01

    Electron transport across a magnetic field in a magnetic-layer-type Hall thruster was numerically investigated for the future predictive modeling of Hall thrusters. The discharge of a 1-kW-class magnetic-layer-type Hall thruster designed for high-specific-impulse operation was modeled using an r-z two-dimensional fully kinetic particle code with and without artificial electron-diffusion models. The thruster performance results showed that both electron transport models captured the experimental result within discrepancies less than 20% in thrust and discharge current for all the simulated operation conditions. The electron cross-field transport mechanism of the so-called anomalous diffusion was self-consistently observed in the simulation without artificial diffusion models; the effective electron mobility was two orders of magnitude higher than the value obtained using the classical diffusion theory. To account for the self-consistently observed anomalous transport, the oscillation of plasma properties was speculated. It was suggested that the enhanced random-walk diffusion due to the velocity oscillation of low-frequency electron flow could explain the observed anomalous diffusion within an order of magnitude. The dominant oscillation mode of the electron flow velocity was found to be 20 kHz, which was coupled to electrostatic oscillation excited by global ionization instability.

  9. Analytical investigations on the effects of substrate kinetics on macromolecular transport and hybridization through microfluidic channels.

    PubMed

    Das, Siddhartha; Subramanian, Kapil; Chakraborty, Suman

    2007-08-01

    In this paper, a generalized surface-kinetics based model is developed to analytically investigate the influences of the substrate types and the buffer compositions on the macromolecular transport and hybridization in microfluidic channels, under electrokinetic influences. For specific illustration, three typical microchannel substrates, namely silanized glass, polycarbonate and PDMS, are considered, in order to obtain analytical expressions for their zeta potentials as a function of the buffer pH and the substrate compositions. The expressions for the zeta potential are subsequently employed to derive the respective velocity distributions, under the application of electric fields of identical strengths in all cases. It is also taken into consideration that the charged macromolecules introduced into these channels are subjected to electrophoretic influences on account of the applied electric fields. Closed form expressions are derived to predict the transport behaviour of the macromolecules and their subsequent hybridization characteristics. From the analysis presented, it is shown that the modification of the channel surface with silane-treatment becomes useful for enhancing the macromolecular transport and surface hybridization, only if the buffer pH permits a large surface charge density. The analytical solutions are also compared with full-scale numerical solutions of the coupled problem of fluid dynamic and macromolecular transport in presence of the pertinent surface reactions, in order to justify the effectiveness of closed-form expressions derived in this study. PMID:17481862

  10. A coupling kinetics model for pollutant release and transport in the process of landfill settlement.

    PubMed

    Zhao, Ying; Xue, Qiang; Liu, Lei

    2012-10-01

    A coupling kinetics model is developed to simulate the release and transport of landfill leachate pollutants in a deformable municipal solid waste landfill by taking into account of landfill settlement, seepage of leachate water, hydrolyse of insoluble and degradable organic pollutants in solid phase, biodegradation of soluble and degradable organic pollutants in solid phase and aqueous one, growth of aerobic and anaerobic microorganism, and consumption of dissolved oxygen. The release and transport of organic pollutants and microorganisms in landfills in the process of landfill settlement was simulated by considering no hydraulic effect. Simulation results demonstrated that the interaction between landfill settlement and the release, transport and biodegradation of landfill leachate pollutants was significant. Porosity and saturated hydraulic conductivity were not constants because of the landfill settlement, which affected the release, transport and biodegradation of landfill leachate pollutants, and furthermore acted on the landfill settlement. The simulation results accorded with the practical situation, which preliminarily verified the reliability of the mathematical model and the numerical program in this paper. PMID:23202755

  11. Angular momentum transport and particle acceleration during magnetorotational instability in a kinetic accretion disk.

    PubMed

    Hoshino, Masahiro

    2015-02-13

    Angular momentum transport and particle acceleration during the magnetorotational instability (MRI) in a collisionless accretion disk are investigated using three-dimensional particle-in-cell simulation. We show that the kinetic MRI can provide not only high-energy particle acceleration but also enhancement of angular momentum transport. We find that the plasma pressure anisotropy inside the channel flow with p(∥)>p(⊥) induced by active magnetic reconnection suppresses the onset of subsequent reconnection, which, in turn, leads to high-magnetic-field saturation and enhancement of the Maxwell stress tensor of angular momentum transport. Meanwhile, during the quiescent stage of reconnection, the plasma isotropization progresses in the channel flow and the anisotropic plasma with p(⊥)>p(∥) due to the dynamo action of MRI outside the channel flow contribute to rapid reconnection and strong particle acceleration. This efficient particle acceleration and enhanced angular momentum transport in a collisionless accretion disk may explain the origin of high-energy particles observed around massive black holes. PMID:25723200

  12. Study of electron transport in a Hall thruster by axial–radial fully kinetic particle simulation

    SciTech Connect

    Cho, Shinatora Kubota, Kenichi; Funaki, Ikkoh; Watanabe, Hiroki; Iihara, Shigeyasu; Fuchigami, Kenji; Uematsu, Kazuo

    2015-10-15

    Electron transport across a magnetic field in a magnetic-layer-type Hall thruster was numerically investigated for the future predictive modeling of Hall thrusters. The discharge of a 1-kW-class magnetic-layer-type Hall thruster designed for high-specific-impulse operation was modeled using an r-z two-dimensional fully kinetic particle code with and without artificial electron-diffusion models. The thruster performance results showed that both electron transport models captured the experimental result within discrepancies less than 20% in thrust and discharge current for all the simulated operation conditions. The electron cross-field transport mechanism of the so-called anomalous diffusion was self-consistently observed in the simulation without artificial diffusion models; the effective electron mobility was two orders of magnitude higher than the value obtained using the classical diffusion theory. To account for the self-consistently observed anomalous transport, the oscillation of plasma properties was speculated. It was suggested that the enhanced random-walk diffusion due to the velocity oscillation of low-frequency electron flow could explain the observed anomalous diffusion within an order of magnitude. The dominant oscillation mode of the electron flow velocity was found to be 20 kHz, which was coupled to electrostatic oscillation excited by global ionization instability.

  13. A Coupling Kinetics Model for Pollutant Release and Transport in the Process of Landfill Settlement

    PubMed Central

    Zhao, Ying; Xue, Qiang; Liu, Lei

    2012-01-01

    A coupling kinetics model is developed to simulate the release and transport of landfill leachate pollutants in a deformable municipal solid waste landfill by taking into account of landfill settlement, seepage of leachate water, hydrolyse of insoluble and degradable organic pollutants in solid phase, biodegradation of soluble and degradable organic pollutants in solid phase and aqueous one, growth of aerobic and anaerobic microorganism, and consumption of dissolved oxygen. The release and transport of organic pollutants and microorganisms in landfills in the process of landfill settlement was simulated by considering no hydraulic effect. Simulation results demonstrated that the interaction between landfill settlement and the release, transport and biodegradation of landfill leachate pollutants was significant. Porosity and saturated hydraulic conductivity were not constants because of the landfill settlement, which affected the release, transport and biodegradation of landfill leachate pollutants, and furthermore acted on the landfill settlement. The simulation results accorded with the practical situation, which preliminarily verified the reliability of the mathematical model and the numerical program in this paper. PMID:23202755

  14. A Mercury Transport and Fate Model for Mass Budget Assessment of Mercury Cycling in Lake Michigan

    EPA Science Inventory

    A mercury mass balance model was developed to describe and evaluate the fate, transport, and biogeochemical transformations of mercury in Lake Michigan. Coupling with total suspendable solids (TSS) and dissolved organic carbon (DOC), the mercury transport and fate model simulates...

  15. Convective kinetic energy equation under the mass-flux subgrid-scale parameterization

    NASA Astrophysics Data System (ADS)

    Yano, Jun-Ichi

    2015-03-01

    The present paper originally derives the convective kinetic energy equation under mass-flux subgrid-scale parameterization in a formal manner based on the segmentally-constant approximation (SCA). Though this equation is long since presented by Arakawa and Schubert (1974), a formal derivation is not known in the literature. The derivation of this formulation is of increasing interests in recent years due to the fact that it can explain basic aspects of the convective dynamics such as discharge-recharge and transition from shallow to deep convection. The derivation is presented in two manners: (i) for the case that only the vertical component of the velocity is considered and (ii) the case that both the horizontal and vertical components are considered. The equation reduces to the same form as originally presented by Arakwa and Schubert in both cases, but with the energy dissipation term defined differently. In both cases, nevertheless, the energy "dissipation" (loss) term consists of the three principal contributions: (i) entrainment-detrainment, (ii) outflow from top of convection, and (iii) pressure effects. Additionally, inflow from the bottom of convection contributing to a growth of convection is also formally counted as a part of the dissipation term. The eddy dissipation is also included for a completeness. The order-of-magnitude analysis shows that the convective kinetic energy "dissipation" is dominated by the pressure effects, and it may be approximately described by Rayleigh damping with a constant time scale of the order of 102-103 s. The conclusion is also supported by a supplementary analysis of a cloud-resolving model (CRM) simulation. The Appendix discusses how the loss term ("dissipation") of the convective kinetic energy is qualitatively different from the conventional eddy-dissipation process found in turbulent flows.

  16. Conditions for critical effects in the mass action kinetics equations for water radiolysis

    SciTech Connect

    Wittman, Richard S.; Buck, Edgar C.; Mausolf, Edward J.; McNamara, Bruce K.; Smith, Frances N.; Soderquist, Chuck Z.

    2014-11-25

    We report on a subtle global feature of the mass action kinetics equations for water radiolysis that results in predictions of a critical behavior in H2O2 and associated radical concentrations. While radiolysis kinetics has been studied extensively in the past, it is only in recent years that high speed computing has allowed the rapid exploration of the solution over widely varying dose and compositional conditions. We explore the radiolytic production of H2O2 under various externally fixed conditions of molecular H2 and O2 that have been regarded as problematic in the literature – specifically, “jumps” in predicted concentrations, and inconsistencies between predictions and experiments have been reported for alpha radiolysis. We computationally map-out a critical concentration behavior for alpha radiolysis kinetics using a comprehensive set of reactions. We then show that all features of interest are accurately reproduced with 15 reactions. An analytical solution for steady-state concentrations of the 15 reactions reveals regions in [H2] and [O2] where the H2O2 concentration is not unique – both stable and unstable concentrations exist. The boundary of this region can be characterized analytically as a function of G-values and rate constants independent of dose rate. Physically, the boundary can be understood as separating a region where a steady-state H2O2 concentration exists, from one where it does not exist without a direct decomposition reaction. We show that this behavior is consistent with reported alpha radiolysis data and that no such behavior should occur for gamma radiolysis. We suggest experiments that could verify or discredit a critical concentration behavior for alpha radiolysis and could place more restrictive ranges on G-values from derived relationships between them.

  17. Conditions for critical effects in the mass action kinetics equations for water radiolysis

    SciTech Connect

    Wittman, Richard S.; Buck, Edgar C.; Mausolf, Edward J.; McNamara, Bruce K.; Smith, Frances N.; Soderquist, Chuck Z.

    2014-12-26

    We report on a subtle global feature of the mass action kinetics equations for water radiolysis that results in predictions of a critical behavior in H2O2 and associated radical concentrations. While radiolysis kinetics has been studied extensively in the past, it is only in recent years that high speed computing has allowed the rapid exploration of the solution over widely varying dose and compositional conditions. We explore the radiolytic production of H2O2 under various externally fixed conditions of molecular H2 and O2 that have been regarded as problematic in the literature – specifically, “jumps” in predicted concentrations, and inconsistencies between predictions and experiments have been reported for alpha radiolysis. We computationally map-out a critical concentration behavior for alpha radiolysis kinetics using a comprehensive set of reactions. We then show that all features of interest are accurately reproduced with 15 reactions. An analytical solution for steady-state concentrations of the 15 reactions reveals regions in [H2] and [O2] where the H2O2 concentration is not unique – both stable and unstable concentrations exist. The boundary of this region can be characterized analytically as a function of G-values and rate constants independent of dose rate. Physically, the boundary can be understood as separating a region where a steady-state H2O2 concentration exists, from one where it does not exist without a direct decomposition reaction. We show that this behavior is consistent with reported alpha radiolysis data and that no such behavior should occur for gamma radiolysis. We suggest experiments that could verify or discredit a critical concentration behavior for alpha radiolysis and could place more restrictive ranges on G-values from derived relationships between them.

  18. Mass transport, faceting and behavior of dislocations in GaN

    SciTech Connect

    Nitta, S.; Kashima, T.; Kariya, M.; Yukawa, Y.; Yamaguchi, S.; Amano, H.; Akasaki, I.

    2000-07-01

    The behavior of threading dislocations during mass transport of GaN was investigated in detail by transmission electron microscopy. Mass transport occurred at the surface. Therefore, growing species are supplied from the in-plane direction. The behavior of threading dislocations was found to be strongly affected by the mass transport process as well as the high crystallographic anisotropy of the surface energy of the facets particular to GaN.

  19. The latent fingerprint in mass transport of polycrystalline materials

    NASA Astrophysics Data System (ADS)

    Thirunavukarasu, Gopinath; Kundu, Sukumar; Chatterjee, Subrata

    2016-02-01

    Herein, a systematic investigation was carried out to reach a rational understanding and to provide information concerning the possible causes for a significant influence of pressure variation in the underlying processes of mass transport in polycrystalline materials. The authors focused their research in solid-state diffusion, a part of the subject "Mass Transport in Solids". Theories on diffusion are the subject by itself which exists as a latent fingerprint in every text of higher learning in interdisciplinary science. In this research, authors prepared sandwich samples of titanium alloy and stainless steel using nickel as an intermediate metal. The samples were processed at three different levels of bonding pressure (3, 4 and 5 MPa) while bonding temperature and bonding time was maintained at 750 °C and 1 h, respectively, throughout the experiments. It was observed that the net flux of atomic diffusion of nickel atoms into Ti-alloy at TiA/Ni interface increased by ~63 % with the rise in the bonding pressure from 3 to 4 MPa, but decreased by ~40 % with the rise in the bonding pressure from 4 to 5 MPa. At the same time, the net flux of atomic diffusion of nickel atoms into stainless steel at Ni/SS interface increased by ~19 % with the rise in the bonding pressure from 3 to 4 MPa, but increased by ~17 % with the rise in the bonding pressure from 4 to 5 MPa. Here authors showed that the pressure variations have different effects at the TiA/Ni interface and Ni/SS interface, and tried to explain the explicit mechanisms operating behind them. In general for sandwich samples processed irrespective of bonding pressure chosen, the net flux of Ni-atoms diffused into SS is greater than that of the net flux of Ni-atoms diffused in Ti-alloy matrix by four orders of magnitude. The calculated diffusivity of Ni-atoms into Ti-alloy reaches its highest value of ~5.083 × 10-19 m2/s for the sandwich sample processed using 4-MPa bonding-pressure, whereas the diffusivity of Ni

  20. Sugarcane bagasse pretreatment using three imidazolium-based ionic liquids; mass balances and enzyme kinetics

    PubMed Central

    2012-01-01

    Background Effective pretreatment is key to achieving high enzymatic saccharification efficiency in processing lignocellulosic biomass to fermentable sugars, biofuels and value-added products. Ionic liquids (ILs), still relatively new class of solvents, are attractive for biomass pretreatment because some demonstrate the rare ability to dissolve all components of lignocellulosic biomass including highly ordered (crystalline) cellulose. In the present study, three ILs, 1-butyl-3-methylimidazolium chloride ([C4mim]Cl), 1-ethyl-3-methylimidazolium chloride ([C2mim]Cl), 1-ethyl-3-methylimidazolium acetate ([C2mim]OAc) are used to dissolve/pretreat and fractionate sugarcane bagasse. In these IL-based pretreatments the biomass is completely or partially dissolved in ILs at temperatures greater than 130°C and then precipitated by the addition of an antisolvent to the IL biomass mixture. For the first time mass balances of IL-based pretreatments are reported. Such mass balances, along with kinetics data, can be used in process modelling and design. Results Lignin removals of 10% mass of lignin in bagasse with [C4mim]Cl, 50% mass with [C2mim]Cl and 60% mass with [C2mim]OAc, are achieved by limiting the amount of water added as antisolvent to 0.5 water:IL mass ratio thus minimising lignin precipitation. Enzyme saccharification (24 h, 15FPU) yields (% cellulose mass in starting bagasse) from the recovered solids rank as: [C2mim]OAc(83%) > >[C2mim]Cl(53%) = [C4mim]Cl(53%). Composition of [C2mim]OAc-treated solids such as low lignin, low acetyl group content and preservation of arabinosyl groups are characteristic of aqueous alkali pretreatments while those of chloride IL-treated solids resemble aqueous acid pretreatments. All ILs are fully recovered after use (100% mass as determined by ion chromatography). Conclusions In all three ILs regulated addition of water as an antisolvent effected a polysaccharide enriched precipitate since some of the lignin remained dissolved

  1. Fluorimetric Methods for Analysis of Permeability, Drug Transport Kinetics, and Inhibition of the ABCB1 Membrane Transporter.

    PubMed

    Armada, Ana; Martins, Célia; Spengler, Gabriella; Molnar, Joseph; Amaral, Leonard; Rodrigues, António Sebastião; Viveiros, Miguel

    2016-01-01

    The cell membrane P-glycoprotein (P-gp; MDR1, ABCB1) is an energy-dependent efflux pump that belongs to the ATP-binding cassette (ABC) family of transporters, and has been associated with drug resistance in eukaryotic cells. Multidrug resistance (MDR) is related to an increased expression and function of the ABCB1 (P-gp) efflux pump that often causes chemotherapeutic failure in cancer. Modulators of this efflux pump, such as the calcium channel blocker verapamil (VP) and cyclosporine A (CypA), can reverse the MDR phenotype but in vivo studies have revealed disappointing results due to adverse side effects. Currently available methods are unable to visualize and assess in a real-time basis the effectiveness of ABCB1 inhibitors on the uptake and efflux of ABCB1 substrates. However, predicting and testing ABCB1 modulation activity using living cells during drug development are crucial. The use of ABCB1-transfected mouse T-lymphoma cell line to study the uptake/efflux of fluorescent probes like ethidium bromide (EB), rhodamine 123 (Rh-123), and carbocyanine dye DiOC2, in the presence and absence of potential inhibitors, is currently used in our laboratories to evaluate the ability of a drug to inhibit ABCB1-mediated drug accumulation and efflux. Here we describe and compare three in vitro methods, which evaluate the permeability, transport kinetics of fluorescent substrates, and inhibition of the ABCB1 efflux pump by drugs of chemical synthesis or extracted from natural sources, using model cancer cell lines overexpressing this transporter, namely (1) real-time fluorimetry that assesses the accumulation of ethidium bromide, (2) flow cytometry, and (3) fluorescent microscopy using rhodamine 123 and DiOC2. PMID:26910071

  2. Analysis of the apparent biphasic axonal transport kinetics of fucosylated glycoproteins

    SciTech Connect

    Goodrum, J.F.; Morell, P.

    1984-07-01

    Following intraocular injection of (/sup 3/H)fucose, the accumulation of transported radioactivity arriving at the superior colliculus peaks within a few hours and decays with a time course of hours. Then, over a period of several days, radioactivity again accumulates at the superior colliculus and then decays with a half-life of days. Such data have been interpreted as evidence for both a group of rapidly released, rapidly transported glycoproteins (first peak) and a group of slowly released but rapidly transported glycoproteins (second peak). This supposition was investigated by studying in more detail the metabolism of some individual fucosylated proteins in both the retina and superior colliculus. It was noted that much of the radioactivity incorporated in fucosylated glycoproteins at the retina was rapidly metabolized, while the remainder of the fucosylated moieties had a metabolic half-life on the order of days. In other experiments (/sup 35/S)methionine was injected intraocularly, the metabolism in the retina was examined and a study was made of the kinetics of transport to the superior colliculus of the peptide backbone of these same individual proteins. In contrast to the two waves of accumulation of radioactivity from (/sup 3/H)fucose, accumulation of radioactivity of the peptide backbone of the same glycoproteins was monophasic. The author's explanation of these data involves the presence of two types of fucose moieties on the peptides. One group of fucose moieties is labile and is lost from the peptide backbone over a period of hours. Other fucose moieties are approximately as metabolically stable as the peptide backbones to which they are attached. The actual peptide backbones of the glycoproteins are committed to rapid transport over a period of several days.

  3. Fundamental kinetics and innovative applications of nonequilibrium atomic vibration in thermal energy transport and conversion

    NASA Astrophysics Data System (ADS)

    Shin, Seungha

    All energy conversion inefficiencies begin with emission of resonant atomic motions, e.g., vibrations, and are declared as waste heat once these motions thermalize to equilibrium. The nonequilibrium energy occupancy of the vibrational modes can be targeted as a harvestable, low entropy energy source for direct conversion to electric energy. Since the lifetime of these resonant vibrations is short, special nanostructures are required with the appropriate tuning of the kinetics. These in turn require multiscale, multiphysics treatments. Atomic vibration is described with quasiparticle phonon in solid, and the optical phonon emission is dominant relaxation channel in semiconductors. These optical modes become over-occupied when their emission rate becomes larger than their decay rate, thus hindering energy relaxation and transport in devices. Effective removal of these phonons by drifting electrons is investigated by manipulating the electron distribution to have higher population in the low-energy states, thus allowing favorable phonon absorption. This is done through introduction, design and analysis of a heterobarrier conducting current, where the band gap is controlled by alloying, thus creating a spatial variation which is abrupt followed by a linear gradient (to ensure directed current). Self-consistent ensemble Monte Carlo simulations based on interaction kinetics between electron and phonon show that up to 19% of the phonon energy is converted to electric potential with an optimized GaAs/AlxGa1-xAs barrier structure over a range of current and electron densities, and this system is also verified through statistical entropy analysis. This direct energy conversion improves the device performance with lower operation temperature and enhances overall energy conversion efficiency. Through this study, the paradigm for harvesting the resonant atomic vibration is proposed, reversing the general role of phonon as only causing electric potential drop. Fundamentals

  4. (abstract) Fundamental Mechanisms of Electrode Kinetics and Alkali Metal Atom Transport at the Alkali Beta'-Alumina/Porous Electrode/Alkali Metal Vapor Three Phase Boundary

    NASA Technical Reports Server (NTRS)

    Williams, R. M.; Jeffries-Nakamura, B.; Ryan, M. A.; Underwood, M. L.; O'Connor, D.; Kisor, A.; Kikkert, S. K.

    1993-01-01

    The mechanisms of electrode kinetics and mass transport of alkali metal oxidation and alkali metal cation reduction at the solid electrolyte/porous electrode boundary as well as alkali metal transport through porous metal electrodes has important applications in optimizing device performance in alkali metal thermal to electric converter (AMTEC) cells which are high temperature, high current density electrochemical cells. Basic studies of these processes also affords the opportunity to investigate a very basic electrochemical reaction over a wide range of conditions; and a variety of mass transport modes at high temperatures via electrochemical techniques. The temperature range of these investigations covers 700K to 1240K; the alkali metal vapor pressures range from about 10(sup -2) to 10(sup 2) Pa; and electrodes studied have included Mo, W, Mo/Na(sub 2)MoO(sub 4), W/Na(sub 2)WO(sub 4), WPt(sub x), and WRh(sub x) (1.0 < x < 6.0 ) with Na at Na-beta'-alumina, and Mo with K at K-beta'-alumina. Both liquid metal/solid electrolyte/alkali metal vapor and alkali metal vapor/solid electrolyte/vapor cells have been used to characterize the reaction and transport processes. We have previously reported evidence of ionic, free molecular flow, and surface transport of sodium in several types of AMTEC electrodes.

  5. Theoretical monochromatic-wave-induced currents in intermediate water with viscosity and nonzero mass transport

    NASA Technical Reports Server (NTRS)

    Talay, T. A.

    1975-01-01

    Wave-induced mass-transport current theories with both zero and nonzero net mass (or volume) transport of the water column are reviewed. A relationship based on the Longuet-Higgens theory is derived for wave-induced, nonzero mass-transport currents in intermediate water depths for a viscous fluid. The relationship is in a form useful for experimental applications; therefore, some design criteria for experimental wave-tank tests are also presented. Sample parametric cases for typical wave-tank conditions and a typical ocean swell were assessed by using the relation in conjunction with an equation developed by Unluata and Mei for the maximum wave-induced volume transport. Calculations indicate that substantial changes in the wave-induced mass-transport current profiles may exist dependent upon the assumed net volume transport. A maximum volume transport, corresponding to an infinite channel or idealized ocean condition, produces the largest wave-induced mass-transport currents. These calculations suggest that wave-induced mass-transport currents may have considerable effects on pollution and suspended-sediments transport as well as buoy drift, the surface and midlayer water-column currents caused by waves increasing with increasing net volume transports. Some of these effects are discussed.

  6. Effects of Convective Transport of Solute and Impurities on Defect-Causing Kinetics Instabilities in Protein Crystallization

    NASA Technical Reports Server (NTRS)

    Vekilov, Peter G.

    2002-01-01

    The objective of the proposed research is to obtain further insight into the onset and development of the defect-causing instabilities that anise due to the coupling of the bulk transport and nonlinear-interfacial kinetics during growth in the mixed regime, utilizing the reduction of the convective contribution to the bulk transport under microgravity. These studies will build upon the data on the effects of quantitative variations of the forced convection velocity on the averaged and time-dependent kinetic behavior of protein crystal growth systems that have recently been obtained in our laboratory.

  7. Kinetics of Chromium(III) Transport Through a Liquid Membrane Containing DNNSA as a Carrier

    PubMed Central

    Religa, Paweł; Gawroński, Roman; Gierycz, Paweł

    2009-01-01

    Kinetics of Cr(III) ions transport through a bulk liquid membrane containing dinonylnaphthalenesulfonic acid (DNNSA) as a carrier, flowing over aqueous phases, has been examined. Special attention has been paid to the effect of the membrane’s velocity flow on the chromium concentration decrease in a feed phase. For the description of relationships of chromium(III) concentration in particular phases with the time, a model based on the assumption of consecutive first-order reactions was proposed. Satisfactory compatibility of experiments and model results have been obtained both for the membrane flow velocities below 0.0034 m·s−1 when the interfaces begin to fluctuate slightly and for low initial Cr(III) concentration in the feed phase. PMID:19399232

  8. Theory for the anomalous electron transport in Hall effect thrusters. II. Kinetic model

    NASA Astrophysics Data System (ADS)

    Lafleur, T.; Baalrud, S. D.; Chabert, P.

    2016-05-01

    In Paper I [T. Lafleur et al., Phys. Plasmas 23, 053502 (2016)], we demonstrated (using particle-in-cell simulations) the definite correlation between an anomalously high cross-field electron transport in Hall effect thrusters (HETs), and the presence of azimuthal electrostatic instabilities leading to enhanced electron scattering. Here, we present a kinetic theory that predicts the enhanced scattering rate and provides an electron cross-field mobility that is in good agreement with experiment. The large azimuthal electron drift velocity in HETs drives a strong instability that quickly saturates due to a combination of ion-wave trapping and wave-convection, leading to an enhanced mobility many orders of magnitude larger than that expected from classical diffusion theory. In addition to the magnetic field strength, B0, this enhanced mobility is a strong function of the plasma properties (such as the plasma density) and therefore does not, in general, follow simple 1 /B02 or 1 /B0 scaling laws.

  9. Kinetic equations for hopping transport and spin relaxation in a random magnetic field

    NASA Astrophysics Data System (ADS)

    Shumilin, A. V.; Kabanov, V. V.

    2015-07-01

    We derive the kinetic equations for a hopping transport that take into account an electron spin and the possibility of double occupation. In the Ohmic regime, the equations are reduced to the generalized Miller-Abrahams resistor network. We apply these equations to the problem of the magnetic moment relaxation due to the interaction with the random hyperfine fields. It is shown that in a wide range of parameters the relaxation rate is governed by the hops with the similar rates as spin precession frequency. It is demonstrated that at the large time scale spin relaxation is nonexponential. We argue that the nonexponential relaxation of the magnetic moment is related to the spin of electrons in the slow-relaxing traps. Interestingly, the traps can significantly influence the spin relaxation in the infinite conducting cluster at large times.

  10. Constraints on transport and kinetics in hydrothermal systems from zoned garnet crystals.

    PubMed

    Jamtveit, B; Hervig, R L

    1994-01-28

    Zonation of oxygen isotope ratios, fluorine, and rare earth element abundances across garnet crystals from the Permian Oslo Rift reflect temporal variation of the hydrothermal system in which the garnets grew. A sharp rimward decrease in the (18)O/(16)O ratio (of 5 per mil) across the interface between aluminum-rich garnet cores and iron-rich rims indicates influx of meteoric fluids to a system initially dominated by magmatic fluids. This influx may record the transition from ductile to brittle deformation of the hydrothermally altered rocks. In contrast, fluorine and light rare earth element concentrations increase at the core-rim interface. These data may reflect enhanced advective transport and notable kinetic control on trace element uptake by the garnets during brittle deformation. PMID:17754883