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DOE OSTI2018

A Lattice Kinetic Monte Carlo Solver for First-Principles Microkinetic Trend Studies

Here, mean-field microkinetic models in combination with Brønsted–Evans–Polanyi like scaling relations have proven highly successful in identifying catalyst materials with good or promising reactivity and selectivity. Analysis of the microkinetic model by means of lattice kinetic Monte Carlo promises a faithful description of a range of atomistic features involving short-range ordering of species in the vicinity of an active site. In this paper, we use the “fruit fly” example reaction of CO oxidation on fcc(111) transition and coinage metals to motivate and develop a lattice kinetic Monte Carlo solver suitable for the numerically challenging case of vastly disparate rate constants. As a result, we show that for the case of infinitely fast diffusion and absence of adsorbate-adsorbate interaction it is, in fact, possible to match the prediction of the mean-field-theory method and the lattice kinetic Monte Carlo method. As a corollary, we conclude that lattice kinetic Monte Carlo simulations of surface chemical reactions are most likely to provide additional insight over mean-field simulations if diffusion limitations or adsorbate–adsorbate interactions have a significant influence on the mixing of the adsorbates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Application of deep neural networks to improve diagnostic accuracy of rheumatoid arthritis using diffuse optical tomography

A set of deep neural network models for rheumatoid arthritis (RA) classification using a highway network, a convolutional neural network and a residual network is proposed based on the data of diffuse optical tomography (DOT) utilising near-infrared light, which ensures early diagnosis of pathophysiological changes resulting from inflammation. A numerical model of the finger is used to generate images to overcome the inherent problem of insufficient clinical DOT images available. The proposed deep neural network models are applied to automatically classify simulated DOT images of inflamed and non-inflamed joints and transfer learning is also used to improve the performance of the classification. The results demonstrate that all three deep neural network methods improve the diagnostic accuracy as compared to the widely applied support vector machine (SVM), especially for high inter-subject variability databases. In cases of distinct modelled severity of disease, residual network achieved the highest accuracy (> 99 %), and both of highway and convolutional neural networks reached 99 %, respectively. However, as the severity of the modelled disease is reduced, this accuracy is reduced to 75.2 % for residual networks. The results indicate that transfer learning can improve the performance of deep neural network methods on RA classification from DOT data and highlight their potential as a computer aided tool in DOT diagnostic systems. (paper)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2023

Two-dimensional simulations of internal gravity waves in a $\mathrm{5M_⊙}$ zero-age-main-sequence model

Main-sequence intermediate-mass stars present a radiative envelope that supports internal gravity waves (IGWs). Excited at the boundary with the convective core, IGWs propagate towards the stellar surface and are suspected to impact physical processes such as rotation and chemical mixing. Using the fully compressible time-implicit code MUSIC, we study IGWs in two-dimensional simulations of a zero-age-main-sequence 5 solar mass star model up to 91 percent of the stellar radius with different luminosity and radiative diffusivity enhancements. Our results show that low-frequency waves excited by core convection are strongly impacted by radiative effects as they propagate. This impact depends on the radial profile of radiative diffusivity which increases by almost 5 orders of magnitude between the centre of the star and the top of the simulation domain. In the upper layers of the simulation domain, we observe an increase of the temperature. Our study suggests that this is due to heat added in these layers by IGWs damped by radiative diffusion. We show that non-linear effects linked to large amplitude IGWs may be relevant just above the convective core. Both these effects are intensified by the artificial enhancement of the luminosity and radiative diffusivity, with enhancement factors up to 10 4 times the realistic values. Our results also highlight that direct comparison between numerical simulations with enhanced luminosity and observations must be made with caution. Finally, our work suggests that thermal effects linked to the damping of IGWs could have a non-negligible impact on stellar structure.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Modulating effect of evanescent waves on thin film growth

Atomic-scale smooth thin films are keys to successful integration and proper function of many multilayer-structured devices. However, the intrinsic islandlike growth mode prevents human beings from realizing such ultrasmooth films of many important functional materials. To solve this problem, we propose a negative entropy-infusing method that employs evanescent waves to enhance the downward interlayer diffusion of adatoms and thus transform the islandlike growth mode to the layer-by-layer growth mode. In this work, the formulas of the optical force and the lowered diffusion barrier were derived, and the application of this theory on a simplified example demonstrates significantly improved surface morphologies through numerical simulations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2017

Evolution of a proto-neutron star with a nuclear many-body equation of state: Neutrino luminosity and gravitational wave frequencies

In a core-collapse supernova, a huge amount of energy is released in the Kelvin-Helmholtz phase subsequent to the explosion, when the proto-neutron star cools and deleptonizes as it loses neutrinos. Most of this energy is emitted through neutrinos, but a fraction of it can be released through gravitational waves. We model the evolution of a proto-neutron star in the Kelvin-Helmholtz phase using a general relativistic numerical code, and a recently proposed finite temperature, many-body equation of state; from this we consistently compute the diffusion coefficients driving the evolution. To include the many-body equation of state, we develop a new fitting formula for the high density baryon free energy at finite temperature and intermediate proton fraction. Here, we estimate the emitted neutrino signal, assessing its detectability by present terrestrial detectors, and we determine the frequencies and damping times of the quasinormal modes which would characterize the gravitational wave signal emitted in this stage.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Dynamics of laser-generated magnetic fields using long laser pulses

In this work, we report on the experimental investigation of magnetic field generation with a half-loop gold sheet coil driven by long-duration (10 ns) and high-power (0.5 TW) laser pulses. The amplitude of the magnetic field was characterized experimentally using proton deflectometry. The field rises rapidly in the first 1 ns of laser irradiation, and then increases slowly and continuously up to 10 ns during further laser irradiation. The transient dynamics of current shape were investigated with a two-dimensional (2D) numerical simulation that included Ohmic heating of the coil and the resultant change of electrical resistivity determined by the coil material temperature. The numerical simulations show rapid heating at the coil edges by current initially localized at the edges. This current density then diffuses to the central part of the sheet coil in a way that depends both on normal current diffusion as well as temporal changes of the coil resistance induced by the Ohmic heating. The measured temporal evolution of the magnetic field is compared with a model that determines a solution to the coil current and voltage that is consistent with a plasma diode model of the drive region and a 2D simulation of current diffusion and dynamic resistance due to Ohmic heating in the laser coil.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

CFD modeling of high-flux plate-and-frame membrane modules for industrial carbon capture

In this work, we study the application of membrane-based separation systems for carbon capture, considering plate-and-frame membrane modules. The successful deployment of membrane CO2 capture system relies on high-performing membranes as well as effective membrane modules that can fully exploit the developed membranes. A plate-and-frame membrane module is especially attractive for CO2 capture from industrial flue gas due to its lower pressure drop compared to its counterparts such as spiral wound modules and hollow fiber modules. To design better plate-and-frame modules, we investigate their basic unit - a single membrane stack through a combination of computational modeling and experimental investigations. The modeling approach is based on Computational Fluid Dynamics (CFD) to represent a multiphysics problem, including the fluid flow and diffusion processes within a membrane module. We use experimental data collected under different operating conditions to validate the CFD model. Numerical results suggest a good agreement between experiments and model outputs for the CO2 recovery, CO2 mole fraction in the retentate and permeate, and stage-cut. The CFD model is able to predict accurately the flow behavior, providing valuable insights on the effects of fluid dynamics on mass transfer of CO2. We also carry out a sensitivity analysis to identify the effect of key parameters on the CO2 recovery and the CO2 purity of the outlet streams.

Dosso, Cheick↗

NASA NTRS1982

Effects of unsteady free-stream velocity and free-stream turbulence at a stagnation point

The combined effects of transient free stream velocity and turbulence at a stagnation point on a cylinder situated in a crossflow is investigated analytically, and a model is formulated for the eddy diffusivity induced by free-stream turbulence. The steepest descent method is used to integrate the governing momentum expression, and numerical solutions are given for the unsteady wall shear stress function for specific free-stream transients. It is found after correlation of the results by means of a new turbulence parameter that wall friction increases with increasing free-stream turbulence intensity, and that the friction factor increases with increasing reduced frequency of oscillation values.

Gorla, R. S. R.↗

NASA NTRS1982

Finite element analysis of the effect of a non-planar solid-liquid interface on the lateral solute segregation during unidirectional solidification

The effect of solid-liquid interface shape on lateral solute segregation during steady-state unidirectional solidification of a binary mixture is calculated under the assumption of no convection in the liquid. A finite element technique is employed to compute the concentration field in the liquid and the lateral segregation in the solid with a curved boundary between the liquid and solid phases. The computational model is constructed assuming knowledge of the solid-liquid interface shape; no attempt is made to relate this shape to the thermal field. The influence of interface curvature on the lateral compositional variation is investigated over a range of system parameters including diffusivity, growth speed, distribution coefficient, and geometric factors of the system. In the limiting case of a slightly nonplanar interface, numerical results from the finite element technique are in good agreement with the analytical solutions of Coriell and Sekerka obtained by using linear theory. For the general case of highly non-planar interface shapes, the linear theory fails and the concentration field in the liquid as well as the lateral solute segregation in the solid can be calculated by using the finite element method.

Carlson, F. M.↗

NASA NTRS1984

Structural Characterization of Solar Silicon

Compared to single crystal silicon, solar silicon generally contains large residual stresses and numerous structural defects. During subsequent processing, the defect structure can undergo further changes since, at the high temperatures required for diffusion, dislocations are sufficiently mobile to rearrange themselves in patterns which reduce long range residual stresses. This process, which is similar to the polygonization of strained metals, has no counterpart in single crystal silicon. Many of the solar silicon materials are grown from graphite dies and crucibles and therefore contain carbon concentrations in excess of 1E18. The interactions between carbon, crystal defects, intrinsic point defects, oxygen and diffusing dopants are discussed.

Ast, D. G.↗

NASA NTRS1986

Unimolecular diffusion-mediated reactions with a nonrandom time-modulated absorbing barrier

A diffusion-reaction model with time-dependent reactivity is formulated and applied to unimolecular reactions. The model is solved exactly numerically and approximately analytically for the unreacted fraction as a function of time. It is shown that the approximate analytical solution is valid even when the system is far from equilibrium, and when the reactivity probability is more complicated than a square-wave function of time. A discussion is also given of an approach to problems of this type using a stochastically fluctuating reactivity, and the first-passage time for a particular example is derived.

Bashford, D.↗

NASA NTRS1988

Simulation of 2-dimensional viscous flow through cascades using a semi-elliptic analysis and hybrid C-H grids

A semi-elliptic formulation, termed the interacting parabolized Navier-Stokes (IPNS) formulation, is developed for the analysis of a class of subsonic viscous flows for which streamwise diffusion is neglible but which are significantly influenced by upstream interactions. The IPNS equations are obtained from the Navier-Stokes equations by dropping the streamwise viscous-diffusion terms but retaining upstream influence via the streamwise pressure-gradient. A two-step alternating-direction-explicit numerical scheme is developed to solve these equations. The quasi-linearization and discretization of the equations are carefully examined so that no artificial viscosity is added externally to the scheme. Also, solutions to compressible as well as nearly compressible flows are obtained without any modification either in the analysis or in the solution process. The procedure is applied to constricted channels and cascade passages formed by airfoils of various shapes. These geometries are represented using numerically generated curilinear boundary-oriented coordinates forming an H-grid. A hybrid C-H grid, more appropriate for cascade of airfoils with rounded leading edges, was also developed. Satisfactory results are obtained for flows through cascades of Joukowski airfoils.

Ramamurti, R.↗

NASA NTRS1993

Analytical and Numerical Modeling of Flame-Balls in Hydrogen-Air Mixtures

Flame-balls are stationary spherical premixed flames observed in certain near-limit mixtures. It is believed that radiative heat losses are an important stabilizing influence. Numerical solutions of flame balls are constructed for hydrogen-air mixtures using an accurate description of the chemical kinetics, diffusive transport, and radiation losses. A lean limit equivalence ratio of 0.0866 is predicted and a rich limit of 2,828. For any equivalence ratio between the two limits there are two solutions. One is characterized by a small flame, incomplete reactant consumption, and negligible radiation losses. The other by a large flame, complete consumption of one of the reactants, and significant radiation losses. The maximum temperature varies between 1200 and 900 K as the two solution branches are traversed. Much of our discussion is a reprise and modification of previously published analytical results, for these provide physical insight into the nature of the solutions, and suggest that a portion of the large flame branch near the lean limit is stable and so corresponds to observable flames.

Buckmaster, J.↗

NASA NTRS1993

Meso-Beta scale numerical simulation studies of terrain-induced jet streak mass/momentum perturbations

The Control-B simulation experiment was designed to improve on the Control-A experiment performed with the GMASS model. This experiment addressed several inadequacies with the first smooth terrain numerical simulation by including: (1) increased nested-grid resolution to better define the simulated gravity waves, (2) increased horizontal diffusion to remove outflow boundary condition noise, and (3) the use of reanalyzed rawinsonde data and surface observations in the initial state to increase the definition of the observed jet streak as well as other low-level features. A smoothed-terrain dry simulation with the nested-grid GMASS model has revealed many important aspects of the processes which resulted in the generation of gravity waves in the region and time when and where they were observed. However, the vertical structure, number, and characteristics of the waves are still quite different from observed waves as diagnosed thus necessitating future improved simulations. However, this control simulation has produced substantial insight into processes which occur on many spatial scales over a 30 hour time period thus allowing one to draw promising inferences as to the mechanisms for the complex process which occurred in nature during the CCOPE case study. The theoretical aspects of the project have focus on understanding the nature of the ageostrophic circulations which are produced in idealized models of the atmosphere in which the troposphere is modeled in one of two ways. The first model assumes that the lower atmosphere can be represented as a single layer of homogeneous fluid whose upper surface is free to exhibit vertical displacement. Two-dimensional internal convergence (divergence) occurring during the adjustment to an asymptotic equilibrium state from an ageostrophic initial state whose momentum structure is representative of a midlatitude localized zonal wind anomaly will cause the free upper surface of the homogeneous atmosphere to rise (fall), and therefore the response can be viewed as being physically three-dimensional. The second model assumes that the troposphere can be represented by an unbounded continuously stratified Boussinesq fluid of constant Brunt-Vaisala frequency N, where the vertical gradient of the basic state potential temperature profile allows for the existence of vertically propagating internal inertia-gravity waves.

Lin, Yuh-Lang↗

NASA NTRS1993

Moisture Content and Migration Dynamics in Unsaturated Porous Media

Fundamental studies of fluid mechanics and transport in partially saturated soils are presented. Solution of transient diffusion problems in support of the development of probes for the in-situ measurement of moisture content is given. Numerical and analytical methods are used to study the fundamental problem of meniscus and saturation front propagation in geometric models of porous media.

Homsy, G. M.↗

NASA NTRS2005

Sol-Gel Glass Holographic Light-Shaping Diffusers

Holographic glass light-shaping diffusers (GLSDs) are optical components for use in special-purpose illumination systems (see figure). When properly positioned with respect to lamps and areas to be illuminated, holographic GLSDs efficiently channel light from the lamps onto specified areas with specified distributions of illumination for example, uniform or nearly uniform irradiance can be concentrated with intensity confined to a peak a few degrees wide about normal incidence, over a circular or elliptical area. Holographic light diffusers were developed during the 1990s. The development of the present holographic GLSDs extends the prior development to incorporate sol-gel optical glass. To fabricate a holographic GLSD, one records a hologram on a sol-gel silica film formulated specially for this purpose. The hologram is a quasi-random, micro-sculpted pattern of smoothly varying changes in the index of refraction of the glass. The structures in this pattern act as an array of numerous miniature lenses that refract light passing through the GLSD, such that the transmitted light beam exhibits a precisely tailored energy distribution. In comparison with other light diffusers, holographic GLSDs function with remarkably high efficiency: they typically transmit 90 percent or more of the incident lamp light onto the designated areas. In addition, they can withstand temperatures in excess of 1,000 C. These characteristics make holographic GLSDs attractive for use in diverse lighting applications that involve high temperatures and/or requirements for high transmission efficiency for ultraviolet, visible, and near-infrared light. Examples include projectors, automobile headlights, aircraft landing lights, high-power laser illuminators, and industrial and scientific illuminators.

Yu, Kevin↗

DOE OSTI2026

An implicit-explicit time splitting strategy for the far SOL plasma fluid model with DG-FEM discretization

We consider a far scrape-off layer (SOL) plasma fluid model of ions that is governed by a Braginskiitype model: a one-dimensional, nonlinear system of advection-diffusion equations coupled with a diffusion equation for neutral particles. Our motivation for studying this system arises from the coupling between the edge plasma and radio-frequency (RF) heating, where solving a far SOL plasma fluid model provides critical insights into edge plasma dynamics. Numerical simulations of plasma fluid models require advanced computational techniques to achieve both efficiency and accuracy, especially when resolving the boundary layer in magnetically confined plasmas. In this work, we propose an implicit-explicit time operator splitting strategy that allows for an efficient solution algorithm, where the diffusive terms are treated semi-implicitly requiring only a linear solve, while the advection part is handled explicitly using a strong-stability-preserving Runge-Kutta (SSP-RK3) scheme. This leads to a fully decoupled system in which the diffusion and advection sub-problems can be solved separately, simplifying the overall solution procedure and allowing for efficient parallelization, which is particularly relevant for exploring the impact of RF heating on the SOL plasma. The main challenge of the discretization is due to the strong coupling between diffusion and advection, particularly through the boundary conditions. This makes implementation of such a scheme in an accurate and stable manner nontrivial. We discuss in detail how to split the equations and manage boundary conditions to maintain stability and well-posedness for each subsystem. We also describe a spatial discretization approach, based on the discontinuous Galerkin finite element method (DG-FEM) and present numerical results for a one-dimensional system.

Burkovska, Olena [ORNL] (ORCID:0000000163101130)↗

NASA NTRS1989

The numerical solution of the Navier-Stokes equations for 3-dimensional, unsteady, incompressible flows by compact schemes

The present numerical method for the solution of unsteady, incompressible three-dimensional flow Navier-Stokes equations using velocity-vorticity variables and irregular Cartesian grids proceeds by solving: (1) equations of Cauchy-Riemann type for the velocity; and (2) transport-diffusion equations for the vorticity, whose solenoidal vorticity components are generated by a Poisson equation for an appropriate scalar potential. Iterations are used to solve the finite difference equations, facilitating the use of vector and parallel-computing methods; numerical experiments have verified the method's second-order spatial and temporal accuracy.

Gatski, T. B.↗