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NASA NTRS1995

HZETRN: Description of a free-space ion and nucleon transport and shielding computer program

The high-charge-and energy (HZE) transport computer program HZETRN is developed to address the problems of free-space radiation transport and shielding. The HZETRN program is intended specifically for the design engineer who is interested in obtaining fast and accurate dosimetric information for the design and construction of space modules and devices. The program is based on a one-dimensional space-marching formulation of the Boltzmann transport equation with a straight-ahead approximation. The effect of the long-range Coulomb force and electron interaction is treated as a continuous slowing-down process. Atomic (electronic) stopping power coefficients with energies above a few A MeV are calculated by using Bethe's theory including Bragg's rule, Ziegler's shell corrections, and effective charge. Nuclear absorption cross sections are obtained from fits to quantum calculations and total cross sections are obtained with a Ramsauer formalism. Nuclear fragmentation cross sections are calculated with a semiempirical abrasion-ablation fragmentation model. The relation of the final computer code to the Boltzmann equation is discussed in the context of simplifying assumptions. A detailed description of the flow of the computer code, input requirements, sample output, and compatibility requirements for non-VAX platforms are provided.

Wilson, John W.↗

NASA NTRS2013

Conductance of Ion Channels - Theory vs. Experiment

Transmembrane ion channels mediate a number of essential physiological processes in a cell ranging from regulating osmotic pressure to transmission of neural signals. Kinetics and selectivity of ion transport is of critical importance to a cell and, not surprisingly, it is a subject of numerous experimental and theoretical studies. In this presentation we will analyze in detail computer simulations of two simple channels from fungi - antiamoebin and trichotoxin. Each of these channels is made of an alpha-helical bundle of small, nongenomically synthesized peptides containing a number of rare amino acids and exhibits strong antimicrobial activity. We will focus on calculating ionic conductance defined as the ratio of ionic current through the channel to applied voltage. From molecular dynamics simulations, conductance can be calculated in at least two ways, each involving different approximations. Specifically, the current, given as the number of charges transferred through the channel per unit of time, can be obtained from the number of events in which ions cross the channel during the simulation. This method works well for large currents (high conductance values and/or applied voltages). If the number of crossing events is small, reliable estimates of current are difficult to achieve. Alternatively, conductance can be estimated assuming that ion transport can be well approximated as diffusion in the external potential given by the free energy profile. Then, the current can be calculated by solving the one-dimensional diffusion equation in this external potential and applied voltage (the generalized Nernst-Planck equation). To do so three ingredients are needed: the free energy profile, the position-dependent diffusion coefficient and the diffusive flux of ions into the channel. All these quantities can be obtained from molecular dynamics simulations. An important advantage of this method is that it can be used equally well to estimating large and small currents. In addition, once the free energy profile becomes available the full current-voltage dependence can be readily obtained. For both channels we carried out calculations using both approaches. We also tested the main assumptions underlying the diffusive model, such as uncorrelated nature of individual crossing events and Fickian diffusion. The accuracy and consistency of different methods will be discussed. Finally we will discuss how comparisons between calculated and measured ionic conductance and selectivity of transport can be used for determining structural models of the channels.

Pohorille, Andrew↗

NASA NTRS1974

The diffusive idealization of charged-particle transport in random magnetic fields

The uniqueness and accuracy of the equations which describe the transport of charged particles diffusing in a random magnetic field parallel to a relatively large guiding field is examined. With regard to uniqueness, it is found that the same coefficient of diffusion is obtained by three methods that have apparently led to discrepancies in previous work. With regard to accuracy, it is found that two corrections must be added to Fick's law in which the diffusive flux is proportional to the gradient of the density. Explicit expressions are given for a characteristic time and a characteristic length which describe the corrections.

Earl, J. A.↗

NASA NTRS1981

Transport properties for a mixture of the ablation products C, C2, and C3

The ablation of carbon-phenolic heat shields upon entry into the atmosphere of one of the outer planets leads to the injection of large amounts of C, C2, and C3 into the shock layer. These species must be included in the calculation of transport properties in the shock layer. The kinetic theory of gases has been used to obtain accurate results for the transport properties of monatomic carbon. The Hulburt-Hirschelder potential, the most accurate general purpose atom-atom potential for states with an attractive minimum, was used to represent such states and repulsive states were represented by fitting quantum mechanical potential energy curves with the exponential repulsive potential. These results were orientation averaged according to the peripheral force model to obtain transport collision integrals for the C-C2 and C2-C2 interaction. Results for C3 were obtained by ignoring the presence of the central carbon atom. The thermal conductivity, viscosity, and diffusion coefficients for pure C, C2, and C3, and for mixtures of these gases, were then calculated from 1000 K - 25,000 K.

Biolsi, L.↗

DOE OSTI2024

A Characteristics Approach to the Finite Element Method

Herein, we present a new method for solving the linear Boltzmann transport equation. Two commonly used and well-understood methods for solving partial differential equations are the method of characteristics (MOC) and the finite element method (FEM). We propose a new method that combines the fundamental concept of the FEM with the analytic solution from the MOC to obtain coefficients for the FEM basis function expansion. Traditionally, coefficients for the FEM basis function expansion are obtained via matrix inversion. Instead, we solve for the coefficients with the MOC and represent the underlying fields with the basis function expansion using these coefficients. We provide a convergence study for our method with results from two sets of FEM basis functions: Gauss-Legendre and Gauss-Lobatto sets. We also compare two different variations of our method categorized as short characteristics and intermediate characteristics.

42 ENGINEERING↗

NASA NTRS1996

Aerodynamic Influence Coefficient Computations Using Euler/Navier-Stokes Equations on Parallel Computers

Modem design requirements for an aircraft push current technologies used in the design process to their limit or sometimes require more advanced technologies to meet the requirement. New design requirements always demand to improve the operational performance. Accurate prediction of aerodynamic coefficients is essential to improve the performance. For example, in the design of an advanced subsonic civil transport, since the fluid flow at transonic regime shows strong nonlinearities, high fidelity equations, such as the Euler or Navier-Stokes equations predict flow characteristics more accurately than the linear aerodynamics, which are widely used in the current design process However, high fidelity flow equations are computationally expensive and require an order of magnitude longer time to obtain aerodynamic coefficients required in the design. Parallel computing is one possibility to cut down the computational turn-around time in using high fidelity equations so that high fidelity equations would be incorporated into the design process. By doing so, high fidelity equations would be used in the routine design process. This work will demonstrate the feasibility of using high fidelity flow equations in a design process by computing aerodynamic influence coefficients of a wing-body-empennage configuration on a multiple-instruction, multiple-data parallel computer.

Byun, Chansup↗

NASA NTRS1972

A wind-tunnel evaluation of analytical techniques for predicting static stability and control characteristics of flexible aircraft

An experimental evaluation of analytical techniques for predicting certain stability and control characteristics of a large flexible aircraft is presented. Analytical methods based on both the model approach and flexibility influence coefficients are developed to predict the aerodynamic characteristics of a flexible airplane. These methods are then applied to a flexibly scaled model of a supersonic transport configuration. Comparisons of wind-tunnel data, calculations based on the model approach, and flexibility influence coefficients are presented over the Mach number range from 0.6 to 2.7. An examination of the results obtained from this study indicates that both analytical techniques predict reasonably well the effect of flexibility on the basic longitudinal characteristics and that both techniques give generally comparable results.

Abel, I.↗

NASA NTRS1983

Effect of Liquid Droplets on Turbulence Structure in a Round Gaseous Jet

A second-order model which predicts the modulation of turbulence in jets laden with uniform size solid particles or liquid droplets is discussed. The approach followed is to start from the separate momentum and continuity equations of each phase and derive two new conservation equations. The first is for the carrier fluid's kinetic energy of turbulence and the second for the dissipation rate of that energy. Closure of the set of transport equations is achieved by modeling the turbulence correlations up to a third order. The coefficients (or constants) appearing in the modeled equations are then evaluated by comparing the predictions with LDA-measurements obtained recently in a turbulent jet laden with 200 microns solid particles. This set of constants is then used to predict the same jet flow but laden with 50 microns solid particles. The agreement with the measurement in this case is very good.

Elghobashi, S. E.↗

NASA NTRS1981

Dynamics of solar cosmic ray events - Processes at large heliocentric distances /much greater than 1 AU/

Observations of solar cosmic ray events at heliocentric distances up to 6 AU and beyond obtained by the Pioneer 10 and 11 spacecraft are discussed in terms of the propagation of energetic charged particles in interplanetary space. Following a review of the diffusion propagation model used to explain cosmic ray transport, the statistical studies of McCarthy and O'Gallagher (1976) and Zwickl and Webber (1977) of the relations of event parameters with radial distance and the simultaneous observation studies of Hamilton (1977) are reviewed, and it is noted that the results imply a slowly increasing radial diffusion coefficient out to about 6 AU. More recent analyses of data obtained at heliocentric distances greater than 10 AU are then presented which indicate that the coefficient of radial diffusion may actually be decreasing with radial distance beyond 5 AU. Finally, theoretical predictions of the radial variation of the diffusion coefficient are presented which take into account the background interplanetary medium and are shown to be in agreement with observations.

Hamilton, D. C.↗

DOE OSTI2022

Ion Transport in Batteries with Polymer Electrolytes

We discuss polymer electrolytes for use in rechargeable lithium batteries. Polymer electrolytes have the potential to enable batteries with lithium metal anodes. These batteries have significantly higher theoretical energy densities than current lithium-ion batteries. We consider binary mixtures of polymers and salts. We also cover more complex systems such as polymer electrolytes swollen with a solvent (gel polymer electrolytes) and microphase separated polymer electrolytes. By covalently attaching the anions to the chains in a polymer solid, one obtains a single-ion conductor. We mainly focus on experiments wherein the polymer electrolyte is placed between two lithium metal electrodes. These experiments enable the determination of three transport parameters, ionic conductivity, salt diffusion coefficient, and transference number, and the thermodynamic factor. The properties of dry polymer electrolytes are contrasted with those of gel polymer electrolytes. The gel systems exhibit higher conductivity while the dry systems exhibit superior mechanical properties. We discuss interfacial impedance when lithium metal is contacted with polymer electrolytes and the importance of coulombic efficiency.

Yu, Xiaopeng↗

NASA NTRS2011

A Study on the Potential Applications of Satellite Data in Air Quality Monitoring and Forecasting

In this study we explore the potential applications of MODIS (Moderate Resolution Imaging Spectroradiometer) -like satellite sensors in air quality research for some Asian regions. The MODIS aerosol optical thickness (AOT), NCEP global reanalysis meteorological data, and daily surface PM(sub 10) concentrations over China and Thailand from 2001 to 2009 were analyzed using simple and multiple regression models. The AOT-PM(sub 10) correlation demonstrates substantial seasonal and regional difference, likely reflecting variations in aerosol composition and atmospheric conditions, Meteorological factors, particularly relative humidity, were found to influence the AOT-PM(sub 10) relationship. Their inclusion in regression models leads to more accurate assessment of PM(sub 10) from space borne observations. We further introduced a simple method for employing the satellite data to empirically forecast surface particulate pollution, In general, AOT from the previous day (day 0) is used as a predicator variable, along with the forecasted meteorology for the following day (day 1), to predict the PM(sub 10) level for day 1. The contribution of regional transport is represented by backward trajectories combined with AOT. This method was evaluated through PM(sub 10) hindcasts for 2008-2009, using ohservations from 2005 to 2007 as a training data set to obtain model coefficients. For five big Chinese cities, over 50% of the hindcasts have percentage error less than or equal to 30%. Similar performance was achieved for cities in northern Thailand. The MODIS AOT data are responsible for at least part of the demonstrated forecasting skill. This method can be easily adapted for other regions, but is probably most useful for those having sparse ground monitoring networks or no access to sophisticated deterministic models. We also highlight several existing issues, including some inherent to a regression-based approach as exemplified by a case study for Beijing, Further studies will be necessa1Y before satellite data can see more extensive applications in the operational air quality monitoring and forecasting.

Li, Can↗

NASA NTRS1980

Computer-aided analysis of nonlinear problems in transport phenomena

The paper describes algorithms for equilibrium and steady-state problems with coefficients in the expansions derived by the Galerkin weighted residual method and calculated from the resulting sets of nonlinear algebraic equations by the Newton-Raphson method. Initial approximations are obtained from nearby solutions by continuation techniques as parameters are varied. The Newton-Raphson technique is preferred because the Jacobian of the solution is useful for continuation, for analyzing the stability of solutions, for detecting bifurcation of solution families, and for computing asymptotic estimates of the effects on any solution of small changes in parameters, boundary conditions, and boundary shape.

Brown, R. A.↗

DOE OSTI2021

Electrochemical properties of poly(ethylene oxide) electrolytes above the entanglement threshold

The ion transport in electrolytes depends on three transport coefficients, conductivity (κ), salt diffusion coefficient (D), and the cation transference number with respect to the solvent velocity ($t_+^0$), and the thermodynamic factor ($T_f$). Current methods for determining these parameters involve four separate experiments, and the coupled nature of the equations used to determine them generally results in large experimental uncertainty. We present data obtained from 64 independent polymer electrolytes comprising poly(ethylene oxide) (PEO) and lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) salt. The molecular weights of PEO ranged from 5 to 275 kg mol -1 ; these samples are all above the entanglement threshold. We minimize the experimental uncertainty in transport and thermodynamic measurements by exploiting the fact that ion transport in entangled polymer electrolytes should be independent of molecular weight. The dependence of $κ, D, t_+^0$, and $T_f$ as a function of salt concentration in the range 0.035 ≤ r ≤ 0.30 are presented with a 95% confidence interval, where r is the molar ratio of lithium ions to ethylene oxide monomer units. While κ, D, and $T_f$ are all positive as required by thermodynamic constraints, there is no constraint on the sign of $t_+^0$. We find that $t_+^0$ is negative in the salt concentration range of 0.093 ≤ r ≤ 0.189.

25 ENERGY STORAGE↗

NASA NTRS2000

Theory of the lattice Boltzmann Method: Dispersion, Dissipation, Isotropy, Galilean Invariance, and Stability

The generalized hydrodynamics (the wave vector dependence of the transport coefficients) of a generalized lattice Boltzmann equation (LBE) is studied in detail. The generalized lattice Boltzmann equation is constructed in moment space rather than in discrete velocity space. The generalized hydrodynamics of the model is obtained by solving the dispersion equation of the linearized LBE either analytically by using perturbation technique or numerically. The proposed LBE model has a maximum number of adjustable parameters for the given set of discrete velocities. Generalized hydrodynamics characterizes dispersion, dissipation (hyper-viscosities), anisotropy, and lack of Galilean invariance of the model, and can be applied to select the values of the adjustable parameters which optimize the properties of the model. The proposed generalized hydrodynamic analysis also provides some insights into stability and proper initial conditions for LBE simulations. The stability properties of some 2D LBE models are analyzed and compared with each other in the parameter space of the mean streaming velocity and the viscous relaxation time. The procedure described in this work can be applied to analyze other LBE models. As examples, LBE models with various interpolation schemes are analyzed. Numerical results on shear flow with an initially discontinuous velocity profile (shock) with or without a constant streaming velocity are shown to demonstrate the dispersion effects in the LBE model; the results compare favorably with our theoretical analysis. We also show that whereas linear analysis of the LBE evolution operator is equivalent to Chapman-Enskog analysis in the long wave-length limit (wave vector k = 0), it can also provide results for large values of k. Such results are important for the stability and other hydrodynamic properties of the LBE method and cannot be obtained through Chapman-Enskog analysis.

Lallemand, Pierre↗

NASA NTRS1986

Improvement of the second- and third-moment modeling of turbulence: A study of Reynolds-stress closure model

Four parts of the Reynolds-stress closure modeling are reported: (1) improvement of the k and epsilon equaitons; (2) development of the third-moment transport equation; (3) formulation of the diffusion coefficient of the momentum equation by using the algebraic-stress model of turbulence; and (4) the application of the Reynolds-stress model to a heat exchanger problem. It was demonstrated that the third-moment transport model improved the prediction of the triple-velocity products in the recirculating and reattaching flow regions in comparison with the existing algebraic models for the triple-velocity products. Optimum values for empirical coefficients are obtained for the prediction of the backward-facing step flows. A functional expression is derived for the coefficient of the momentum diffusion by employing the algebraic-stress model. The second-moment closure is applied to a heat transfer problem. The computations for the flow in a corrugated-wall channel show that the second-moment closure improves the prediction of the heat transfer rates by 30% over the k - epsilon model.

Amano, R. S.↗

NASA NTRS1986

An assessment of transport coefficient approximations used in galactic heavy ion shielding calculations

An energy-dependent, perturbation expansion solution for heavy ion transport in one dimension is used to perform depth-dose calculations for 670/MeV nucleon Ne-20 beams incident upon a thick water target. Comparisons of predictions obtained by using typical energy-independent approximations and those obtained with fully energy-dependent input parameters are made. It is found that the calculated doses are underestimated when the energy-independent input approximations are used. The major source of error, however, is the lack of charge and mass conservation in the Silberberg-Tsao fragmentation parameters.

Townsend, Lawrence W.↗

NASA NTRS1988

A relationship between radar backscatter and aerodynamic roughness - Preliminary results

The ability of the wind to move particles and the flux of windblown sand are both dependent on the topographic roughness of the surface, as measured by the aerodynamic roughness, z(0). For most surfaces, topographic roughness controls many of the characteristics of the radar return, and the magnitude of the radar backscatter can be regarded as a measure of the surface roughness at or near the wavelength scale. Radar backscatter data may therefore be useful in obtaining a value of aerodynamic roughness which can be used to assess aeolian sediment transport via remote sensing. In this study, calibrated L(HH), C(HH) and Ku(VV) radar data were used to derive characteristic backscatter coefficients sigma(0) for three lava flow units, an alluvial fan, and a playa surface. Preliminary analyses show that values of sigma(0) and z(0) both increase with topographic roughness and that there is a good correlation between the two coefficients. This correlation suggests that it may be possible to assess aerodynamic roughness directly from radar data.

Greeley, Ronald↗

NASA NTRS1987

Vertical O(sub 3) distribution as a diagnostic for eddy diffusion profile

A model study of the distribution of ozone on Mars is presented. It is showed that knowledge of the vertical ozone distribution, such as could be obtained from ultraviolet measurements from an orbiter, could be used to infer vertical transport rates at various levels in the atmosphere. The dependence of the vertical distribution of O(sub 3) on the height variation of eddy diffusion coefficient is illustrated. Ozone abundance is a valuable diagnostic for other climatological parameters. In addition, the sensitivity of O(sub 3) distribution to eddy diffusion may aid in determining the role of surface oxidation and recombination processes and lead to a better understanding of the volatiles released or adsorbed cyclically in the Martian regolith.

Tyler, A. L.↗