Three-dimensional modeling of EUV photoresist using the multivariate Poisson propagation model
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36 MATERIALS SCIENCE↗
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Transport, charge exchange and loss of energetic heavy ions in the earth's radiation belts - Applicability and limitations of theory
Computer simulations of processes which control the relative abundances of ions in the trapping regions of geospace are compared with observations from discriminating ion detectors. Energy losses due to Coulomb collisions between ions and exospheric neutrals are considered, along with charge exchange losses and internal charge exchanges. The time evolution of energetic ion fluxes of equatorially mirroring ions under radial diffusion is modelled to include geomagnetic and geoelectric fluctutations. Limits to the validity of diffusion transport theory are discussed, and the simulation is noted to contain provisions for six ionic charge states and the source effect on the radiation belt oxygen ion distributions. Comparisons are made with ion flux data gathered on Explorer 45 and ISEE-1 spacecraft and results indicate that internal charge exchanges cause the radiation belt ion charge state to be independent of source charge rate characteristics, and relative charge state distribution is independent of the radially diffusive transport rate below the charge state redistribution zone.
Spjeldvik, W. N.↗
Effect of double layers on magnetosphere-ionosphere coupling
The dynamic aspects of auroral current structures are reviewed with emphasis on consequences for models of microscopic turbulence (MT). A number of models of MT are introduced into a large-scale model of Alfven wave propagation to determine the effect of various models on the overall structure of auroral currents. The effect of a double layer (DL) electric field which scales with the plasma temperature and the Debye length is compared with the effect of anomalous resistivity due to electrostatic ion cyclotron turbulence in which the electric field scales with the magnetic field strength. It is shown that the DL model is less diffusive than the resistive model, indicating the possibility of narrow intense current structures.
Lysak, Robert L.↗
Ocean Turbulence: Two-Point Closure Model Momentum, Heat and Salt Vertical Diffusivities in the Presence of Shear - Paper 3
In papers 1 and 2 we have presented the results of the most updated 1-point closure model for the turbulent vertical diffusivities of momentum, heat and salt, K(sub m,h,s). In this paper, we derive the analytic expressions for K(sub m,h,s) using a new 2-point closure model that has recently been developed and successfully tested against some approx. 80 turbulence statistics for different flows. The new model has no free parameters. The expressions for K(sub m, h. s) are analytical functions of two stability parameters: the Turner number R(sub rho) (salinity gradient/temperature gradient) and the Richardson number R(sub i) (temperature gradient/shear). The turbulent kinetic energy K and its rate of dissipation may be taken local or non-local (K-epsilon model). Contrary to all previous models that to describe turbulent mixing below the mixed layer (ML) have adopted three adjustable "background diffusivities" for momentum. heat and salt, we propose a model that avoids such adjustable diffusivities. We assume that below the ML, K(sub m,h,s) have the same functional dependence on R(sub i) and R(sub rho) derived from the turbulence model. However, in order to compute R(sub i) below the ML, we use data of vertical shear due to wave-breaking measured by Gargett et al. (1981). The procedure frees the model from adjustable background diffusivities and indeed we use the same model throughout the entire vertical extent of the ocean. Using the new K(sub m,h, s), we run an O-GCM and present a variety of results that we compare with Levitus and the KPP model. Since the traditional 1-point (used in papers 1 and 2) and the new 2-point closure models used here represent different modeling philosophies and procedures, testing them in an O-GCM is indispensable. The basic motivation is to show that the new 2-point closure model gives results that are overall superior to the 1-point closure in spite of the fact that the latter rely on several adjustable parameters while the new 2-point closure has none. After the extensive comparisons presented in papers 1 and 2, we conclude that the new model presented here is overall superior for it not only is parameter free but also 2 because is part of a more general turbulence model that has been previously successfully tested on a wide variety of other types of turbulent flows.
Canuto, V. M.↗
Model for Humidity-Mediated Diffusion on Aluminum Surfaces and Its Role in Accelerating Atmospheric Aluminum Corrosion
Bare aluminum metal surfaces are highly reactive, which leads to the spontaneous formation of a protective oxide surface layer. Because many subsequent corrosive processes are mediated by water, the structure and dynamics of water at the oxide interface are anticipated to influence corrosion kinetics. Here, using molecular dynamics simulations with a reactive force field, we model the behavior of aqueous aluminum metal ions in water adsorbed onto aluminum oxide surfaces across a range of ion concentrations and water film thicknesses corresponding to increasing relative humidity. We find that the structure and diffusivity of both the water and the metal ions depend strongly on the humidity of the environment and the relative height within the adsorbed water film. Aqueous aluminum ion diffusion rates in water films corresponding to a typical indoor relative humidity of 30% are found to be more than 2 orders of magnitude slower than self-diffusion of water in the bulk limit. Connections between metal ion diffusivity and corrosion reaction kinetics are assessed parametrically with a reductionist model based on a 1D continuum reaction–diffusion equation. Our results highlight the importance of incorporating the properties specific to interfacial water in predictive models of aluminum corrosion.
36 MATERIALS SCIENCE↗
Demonstrate Improved Ag Diffusion and Describe the Basis for Pd Penetration Modeling in SiC
In past work, an effective diffusivity coefficient was determined for Ag transport through the silicon carbide layer of a tristructural isotropic fuel particle. The effective diffusivity coefficient accounts for the microstructure of the silicon carbide and includes both bulk diffusion and grain boundary diffusion of Ag. In this report, the model has been improved by accounting for the enhanced concentration of vacancies in the bulk due to irradiation, which substantially influence bulk diffusivity at low temperatures. To improve the BISON model and make it fission rate dependent, effective diffusivity calculations have been performed that incorporate the radiation modified bulk diffusivity. The microstructure and irradiation-dependent effective diffusivity has also been implemented into BISON, and its predictions for Ag release from tristructural isotropic fuel have been successfully compared to AGR-1 post irradiation measurements. Moreover, a new feature has been developed in the Multiphysics Object-Oriented Simulation Environment (MOOSE) to account for different grain boundary types. The Ag diffusivity in 5 (210)/[001] grain boundaries has been computed and was found to be greater than in random high-angle grain boundaries. The presence of the fission product Pd can also have an important effect on the properties of the silicon carbide layer in tristructural isotropic particles. The penetration of Pd into the silicon carbide layer causes a corrosion reaction that can lead to the failure of the silicon carbide layer; however, this corrosion reaction is not well understood. To enable an improved understanding of the mechanism, ab-initio molecular dynamics simulations of Pd interaction with bulk silicon carbide have been performed. The improved understanding of the reaction will form a basis for future improvements to the BISON’s Pd penetration failure model
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
Geometry of Non-Diffusive Tracer Transport in Gridded Atmospheric Models
A first-order linear and numerically non-diffusive Eulerian transport algorithm, minVAR, was recently developed for preservation of correlations between interrelated tracers during advective transport. The present study extends this work by: (1) providing further investigation of several interesting geometric constructions found in contours of constant minVAR, short for minimum variance, through extension to three coordinate dimensions. These contours capture point-by-point representations of thousands of individual atmospheric aerosol and/or cloud particles as they evolve and are rendered on Eulerian grids at a level of sub-grid resolution limited only by numerical precision; and (2) exploration of geometric similarities between the Arakawa C-grid, used to obtain interpolated values of the wind field at grid scale and minVAR. In particular, we consider interpolation of the u and v horizontal components of wind velocity from grid to sub-grid scales. The last results are motivated by recent applications of the Weather Research and Forecasting (WRF) model applied in the coastal Houston region, where the recent TRacking Aerosol Convection Interactions ExpeRiment (TRACER) field campaign was organized. A unique and fully consistent mapping is obtained between particles moving along meteorological wind trajectories and the non-diffusive, non-dispersive representation of such trajectories on an Eulerian grid.
54 ENVIRONMENTAL SCIENCES↗
The modeling of gas phase permeation through iron and nickel membranes
The gas phase permeation of hydrogen through metal membranes encompasses many kinetic processes. This paper reviews a permeation model which incorporates second order gas-surface reaction kinetics with simple bulk diffusion. The model is used to investigate the effect of this particular surface reaction of steady-state permeation. The dependence of the steady-state permeation flux on temperature, pressure, and thickness of the membrane has been calculated. The model predicts that the bulk controlled steady-state flux will change to a surface limited steady-state flux as either the temperature or thickness of the membrane is reduced. Finally, using independently derived parameters, the model is compared with permeation measurements on iron and nickel membranes.
Kuhn, David K.↗
An engineering assessment of gas/surface interactions in free-molecular aerodynamics
Data available on the gas/surface interaction (GSI) phenomenon, particularly in the rarefied to near-free-molecular flow regime are collected, categorized, and analyzed with a purpose of developing a GSI model that could be used as a guide to spacecraft designers. The study shows that there are not enough useful data for building a high-confidence GSI model. However, sufficient results are obtained to suggest that continued reliance on the diffuse GSI model is inappropriate, particularly in the near-free-molecular regime.
Knox, E. C.↗
Diffusive equilibrium distributions of He(+) in the plasmasphere
Recent satellite observations of thermal ion composition in the near-equatorial plasmasphere have shown that He(+) comprises 5-10 percent typically and occasionally 25 percent or more of the total thermal ion density. A steady state diffusive equillibrium model for the distributions of H(+), He(+) and O(+) along a plasmaspheric flux tube is used to elicit effects that may help explain these observed high He(+) fractional concentrations. The model indicates that both the ionospheric composition and the temperature distribution along the flux tubes are important factors controlling the equatorial He(+) composition, through the phlasma scale height and thermal diffusion effects. Direct comparison of the model results with thermal ion observations by ISEE-1 indicates that the effects incorporated into the model may explain some of the elevated He(+) concentrations. In some instances, however, effects not included in the model may be of importance.
Waite, J. H., Jr.↗
Modeling of Particle Acceleration at Multiple Shocks via Diffusive Shock Acceleration: Preliminary Results
Successful forecasting of energetic particle events in space weather models require algorithms for correctly predicting the spectrum of ions accelerated from a background population of charged particles. We present preliminary results from a model that diffusively accelerates particles at multiple shocks. Our basic approach is related to box models in which a distribution of particles is diffusively accelerated inside the box while simultaneously experiencing decompression through adiabatic expansion and losses from the convection and diffusion of particles outside the box. We adiabatically decompress the accelerated particle distribution between each shock by either the method explored in Melrose and Pope (1993) and Pope and Melrose (1994) or by the approach set forth in Zank et al. (2000) where we solve the transport equation by a method analogous to operator splitting. The second method incorporates the additional loss terms of convection and diffusion and allows for the use of a variable time between shocks. We use a maximum injection energy (E(sub max)) appropriate for quasi-parallel and quasi-perpendicular shocks and provide a preliminary application of the diffusive acceleration of particles by multiple shocks with frequencies appropriate for solar maximum (i.e., a non-Markovian process).
Parker, L. Neergaard↗
Atomistic models of In and Ga diffusion in Cu(In,Ga)Se 2
To improve the performance of Cu(In,Ga)Se 2 thin-film photovoltaic devices, a robust understanding of the dominant diffusion pathways of the alloy species In and Ga is needed. Here, the most probable defect complexes and mechanisms for In and Ga diffusion are identified with the aid of density functional theory. The binding energies and migration barriers for these complexes are calculated in bulk CuInSe 2 and CuGaSe 2 . Analytic models and kinetic lattice Monte Carlo simulations are employed to predict the diffusivity of In and Ga under variations in composition and temperature. Here, we find that a model based on coulombic interactions between group III antisites and vacancies on the Cu-sublattice produces results that match well with experiment.
14 SOLAR ENERGY↗
Present status of lithium-diffused silicon solar cells.
Spontaneous annealing models of lithium- diffused Si solar cells, discussing defect compensation and metastable defect formation
SOLAR CELL↗
K-epsilon turbulence model assessment with reduced numerical diffusion for coaxial jets
A numerical study has been conducted to evaluate the performance of the k-epsilon turbulence model for axisymmetric, unconfined, swirling, and nonswirling coaxial jet flows. Two lower order schemes, hybrid and power-law, and two higher order schemes, flux-spline and bounded skew upwind differencing, were employed in this investigation. The predicted results indicate that the higher order numerical schemes have greater potential for future model improvements and complex flow calculations in terms of storage, accuracy, and execution time. For the nonswirling flow, computations using an algebraic stress model have also been presented.
Nikjooy, M.↗
Three-dimensional analytical model for the mixed layer depth
A three-dimensional (3D) semianalytical mixed-layer thermal inertia model for the mixed layer depth is developed, which includes the horizontal advection and diffusion processes modeled previously by Yan et al. (1991) in a one-dimensional (1D) model. The 3D model, which is based on the 3D thermal energy conservation equation, can be used as a supplement to the 1D model in the area where advection is important and for a finer resolution grid prediction. The model can be easily forced by remotely sensed data and is much simpler to compute than numerical 3D mixed-layer turbulence closure models. The new model was verified using data from the AVHRR/multichannel sea surface temperature data set and the Cooperative Ocean Atmosphere Data Set for the North Pacific Ocean, showing good agreement.
Yan, Xiao-Hai↗
Modeling of hydrogen-air diffusion flame
The present research objective is to determine the effects of contaminants on extinction limits of simple, well defined, counterflow Hydrogen 2-air diffusion flames, with combustion at 1 atmosphere. Results of extinction studies and other flame characterizations, with appropriate mechanistic modeling (presently underway), will be used to rationalize the observed effects of contamination over a reasonably wide range of diffusion flame conditions. The knowledge gained should help efforts to anticipate the effects of contaminants on combustion processes in Hydrogen 2-fueled scramjets.
Isaac, Kakkattukuzhy↗
Cloud pumping in a one-dimensional photochemical model
Cloud pumping data based on tropical maritime updraft statistics are incorporated in a one-dimensional steady-state eddy diffusive photochemical model of the troposphere. It is suggested that regions with weaker convection, such as the midlatitudes, may also experience substantial effects from cloud pumping. The direct effects of cloud pumping on CO were found to be more significant than implied by sensitivity studies. The (CH3)2S profile computed with cloud pumping agrees well with previous data.
Costen, Robert C.↗
Cosmic Ray Propagation through the Magnetic Fields of the Galaxy with Extended Halo
In this project we perform theoretical studies of 3-dimensional cosmic ray propagation in magnetic field configurations of the Galaxy with an extended halo. We employ our newly developed Markov stochastic process methods to solve the diffusive cosmic ray transport equation. We seek to understand observations of cosmic ray spectra, composition under the constraints of the observations of diffuse gamma ray and radio emission from the Galaxy. The model parameters are directly are related to properties of our Galaxy, such as the size of the Galactic halo, particle transport in Galactic magnetic fields, distribution of interstellar gas, primary cosmic ray source distribution and their confinement in the Galaxy. The core of this investigation is the development of software for cosmic ray propagation models with the Markov stochastic process approach. Values of important model parameters for the halo diffusion model are examined in comparison with observations of cosmic ray spectra, composition and the diffuse gamma-ray background. This report summarizes our achievement in the grant period at the Florida Institute of Technology. Work at the co-investigator's institution, the University of New Hampshire, under a companion grant, will be covered in detail by a separate report.
Zhang, Ming↗