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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Interdiffusion and phase formation in the Fe–TiO{sub 2} thin-film system

The interaction of magnetron-sputtered metal iron with titanium-oxide films upon isothermal vacuum annealing is studied by X-ray phase analysis, secondary-ion mass spectrometry, atomic-force microscopy, and mathematical simulation. A mechanism for the formation of complex oxides at grain boundaries is suggested. The mechanism is based on the reaction diffusion of metal iron into titanium oxide. A quantitative model of reaction interdiffusion in two-layer polycrystalline metal–oxide film systems with limited component solubility is developed. From numerical analysis of the experimental distributions of the metal concentrations in the Fe–TiO{sub 2} film system, the individual diffusion coefficients are determined. It is found that, under the conditions of vacuum annealing at 1073 K, the diffusion coefficients of iron and titanium are 8.0 × 10{sup –13} and 3.0 × 10{sup –15} cm{sup 2} s{sup –1}, respectively.

36 MATERIALS SCIENCE↗
NASA NTRS1994

New Developments in the Method of Space-Time Conservation Element and Solution Element-Applications to Two-Dimensional Time-Marching Problems

A new numerical discretization method for solving conservation laws is being developed. This new approach differs substantially in both concept and methodology from the well-established methods, i.e., finite difference, finite volume, finite element, and spectral methods. It is motivated by several important physical/numerical considerations and designed to avoid several key limitations of the above traditional methods. As a result of the above considerations, a set of key principles for the design of numerical schemes was put forth in a previous report. These principles were used to construct several numerical schemes that model a 1-D time-dependent convection-diffusion equation. These schemes were then extended to solve the time-dependent Euler and Navier-Stokes equations of a perfect gas. It was shown that the above schemes compared favorably with the traditional schemes in simplicity, generality, and accuracy. In this report, the 2-D versions of the above schemes, except the Navier-Stokes solver, are constructed using the same set of design principles. Their constructions are simplified greatly by the use of a nontraditional space-time mesh. Its use results in the simplest stencil possible, i.e., a tetrahedron in a 3-D space-time with a vertex at the upper time level and other three at the lower time level. Because of the similarity in their design, each of the present 2-D solvers virtually shares with its 1-D counterpart the same fundamental characteristics. Moreover, it is shown that the present Euler solver is capable of generating highly accurate solutions for a famous 2-D shock reflection problem. Specifically, both the incident and the reflected shocks can be resolved by a single data point without the presence of numerical oscillations near the discontinuity.

Chang, Sin-Chung↗
NASA NTRS1993

Numerical simulations of three-dimensional laminar flow over a backward facing step; flow near side walls

This paper reports the results of numerical simulations of steady, laminar flow over a backward-facing step. The governing equations used in the simulations are the full 'compressible' Navier-Stokes equations, solutions to which were computed by using a cell-centered, finite volume discretization. The convection terms of the governing equations were discretized by using the Advection Upwind Splitting Method (AUSM), whereas the diffusion terms were discretized using central differencing formulas. The validity and accuracy of the numerical solutions were verified by comparing the results to existing experimental data for flow at identical Reynolds numbers in the same back step geometry. The paper focuses attention on the details of the flow field near the side wall of the geometry.

Steinthorsson, Erlendur↗
DOE OSTI2018

A Legendre spectral quadrature tau method for the multi-term time-fractional diffusion equations

In this study, a Legendre spectral tau method is revisited to handle the multi-term time-fractional diffusion equations (MTT-FDEs). An error estimate and rigorous convergence analysis are carried out using some critical theorems. The applicability and accuracy of the solution method are demonstrated by a numerical example to verify the theoretical analysis.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Equilibration in fermionic systems

Highlights: •Local equilibration in finite fermion systems is based on a nonlinear diffusion equation. •The fermionic diffusion equation is solved analytically in closed form. •The exact solutions agree with the numerical results. •Particle-number and energy conservation are shown to be fulfilled. •The model is applied to hadrons at low energies, and relativistic quarks. -- Abstract: The time evolution of a finite fermion system towards local statistical equilibrium is investigated using analytical solutions of a nonlinear partial differential equation that had been derived earlier from the Boltzmann collision term. The solutions of this fermionic diffusion equation are rederived in closed form, evaluated exactly for simplified initial conditions, and applied to hadron systems at low energies in the MeV-range, as well as to quark systems at relativistic energies in the TeV-range where antiparticle production is abundant. Conservation laws for particle number including created antiparticles, and for the energy are discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Processes of diffusion in a limited ensemble of charged particles in a static magnetic field

The dynamics of a limited ensemble of charged particles in a spatially uniform static magnetic field has been studied analytically and numerically. Calculations have been performed for particles with various masses and charges in a wide range of the parameters of the systems under study. It has been shown that the transverse diffusion coefficient in an ensemble of particles in the magnetic field for weakly nonideal systems is described by the Townsend formula. Analytical estimates have been proposed for the analysis of the effective diffusion radius of the ensemble of particles owing to their thermal motion. The proposed relations have been tested by the numerical simulation of the problem.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

A Computational Information Criterion for Particle-Tracking with Sparse or Noisy Data

Traditional probabilistic methods for the simulation of advection-diffusion equations (ADEs) often overlook the entropic contribution of the discretization, e.g., the number of particles, within associated numerical methods. Many times, the gain in accuracy of a highly discretized numerical model is outweighed by its associated computational costs or the noise within the data. Herein, we address the question of how many particles are needed in a simulation to best approximate and estimate parameters in one-dimensional advective-diffusive transport. To do so, we use the well-known Akaike Information Criterion (AIC) and a recently-developed correction called the Computational Information Criterion (COMIC) to guide the model selection process. Random-walk and mass-transfer particle tracking methods are employed to solve the model equations at various levels of discretization. Numerical results demonstrate that the COMIC provides an optimal number of particles that can describe a more efficient model in terms of parameter estimation and model prediction compared to the model selected by the AIC even when the data is sparse or noisy, the sampling volume is not uniform throughout the physical domain, or the error distribution of the data is non-IID Gaussian.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1984

Differential rotation in a solar-driven quasi-axisymmetric circulation

The concept of a quasi-axisymmetric circulation is used to explore the global scale dynamics of planetary atmospheres. A numerical circulation model applicable to Jupiter is presented, and an analytical study is performed elucidating the conditions leading to differential rotation in an atmosphere which is convectively unstable. A linear system forced by solar differential heating is considered, with nonlinear effects arising from advection being represented in the form of eddy diffusion. An empirical, latitudinal spectrum of the observed zonal wind field on Jupiter is discussed. Numerical solutions are presented which reveal banded wind fields with alternating and equatorial zonal jets and a multicellular Ferrel-Thomson meridional circulation consistent with the observed cloud striations on Jupiter. The vertical derivatives are parameterized to construct a simplified one-layer model.

Mayr, H. G.↗
NASA NTRS1986

Transitions to chaos in two-dimensional double-diffusive convection

The partial differential equations governing two-dimensional thermosolutal convection in a Boussinesq fluid with free boundary conditions have been solved numerically in a regime where oscillatory solutions can be found. A systematic study of the transition from nonlinear periodic oscillations to temporal chaos has revealed sequences of period-doubling bifurcations. Overstability occurs if the ratio of the solutal to the thermal diffusivity tau is less than 1 and the solutal Rayleigh number Rs is sufficiently large. Solutions have been obtained for two representative values of tau. For tau = 0.316, R(s) = 10,000, symmetrical oscillations undergo a bifurcation to asymmetry, followed by a cascade of period-doubling bifurcations leading to aperiodicity, as the thermal Rayleigh number R(T) is increased. At higher values of R(T), the bifurcation sequence is repeated in reverse, restoring simple periodic solutions. As R(T) is further increased more period-doubling cascades, followed by chaos, can be identified. Within the chaotic regions there are narrow periodic windows, and multiple branches of oscillatory solutions coexist. Eventually the oscillatory branch ends and only steady solutions can be found. The development of chaos has been investigated for tau = 0.1 by varying R(T) for several different values of R(s). When R(s) is sufficiently small there are periodic solutions whose period becomes infinite at the end of the oscillatory branch. As R(s) is increased, chaos appears in the neighborhood of these heteroclinic orbits. At higher values of R(s), chaos is found for a broader range in R(T). A truncated fifth-order model suggest that the appearance of chaos is associated with heteroclinic bifurcations.

Knobloch, E.↗
DOE OSTI2024

Interface-aware Methods for Diffusion Equations [Slides]

In this talk, we will present interface-aware methods for diffusion equation. The focus is on the necessity of interface-aware, mixed cells, interface reconstruction, discontinuity of material diffusion coefficients, order of accuracy in time, property for large time steps, and simpler interface-aware methods. Numerical examples are provided to demonstrate the features on these aspects of the methods

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Fluctuating hydrodynamics and the Rayleigh–Plateau instability

The Rayleigh–Plateau instability occurs when surface tension makes a fluid column become unstable to small perturbations. At nanometer scales, thermal fluctuations are comparable to interfacial energy densities. Consequently, at these scales, thermal fluctuations play a significant role in the dynamics of the instability. These microscopic effects have previously been investigated numerically using particle-based simulations, such as molecular dynamics (MD), and stochastic partial differential equation–based hydrodynamic models, such as stochastic lubrication theory. In this paper, we present an incompressible fluctuating hydrodynamics model with a diffuse-interface formulation for binary fluid mixtures designed for the study of stochastic interfacial phenomena. An efficient numerical algorithm is outlined and validated in numerical simulations of stable equilibrium interfaces. We present results from simulations of the Rayleigh–Plateau instability for long cylinders pinching into droplets for Ohnesorge numbers of Oh = 0.5 and 5.0. Both stochastic and perturbed deterministic simulations are analyzed and ensemble results show significant differences in the temporal evolution of the minimum radius near pinching. Short cylinders, with lengths less than their circumference, were also investigated. As previously observed in MD simulations, we find that thermal fluctuations cause these to pinch in cases where a perturbed cylinder would be stable deterministically. Finally, we show that the fluctuating hydrodynamics model can be applied to study a broader range of surface tension–driven phenomena.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Numerical Modeling and Dynamic Analysis of a Wave-Powered Reverse-Osmosis System

A wave energy converter (WEC) system has the potential to convert the wave energy resource directly into the high-pressure flow that is needed by the desalination system to pump saltwater to the reverse-osmosis membrane and provide the required pressure level to generate freshwater. In this study, a wave-to-water numerical model was developed to investigate the potential use of a wave-powered desalination system (WPDS) for water production. The model was developed by coupling a time-domain radiation-and-diffraction method-based numerical tool (WEC-Sim) for predicting the hydrodynamic performance of WECs with a solution-diffusion model that was used to simulate the reverse-osmosis (RO) process. The objective of this research is to evaluate the WPDS dynamics and the overall efficiency of the system. To evaluate the feasibility of the WPDS, the wave-to-water numerical model was applied to simulate a desalination system that used an oscillating surge WEC device to pump seawater through the system. The hydrodynamics WEC-Sim simulation results for the oscillating surge WEC device were validated against existing experimental data. The RO simulation was verified by comparing the results to those from the Dow Chemical Company’s reverse osmosis system analysis (ROSA) model, which has been widely used to design and simulate RO systems. The wave-to-water model was then used to analyze the WPDS under a range of wave conditions and for a two-WECs-coupled RO system to evaluate the influence of pressure and flow rate fluctuation on the WPDS performance. The results show that the instantaneous energy fluctuation from waves has a significant influence on the responding hydraulic pressure and flow rate, as well as the recovery ratio and, ultimately, the water-production quality. Nevertheless, it is possible to reduce the hydraulic fluctuation for different sea states while maintaining a certain level of freshwater production, and a WEC array that produces water can be a viable, near-term solution to the nation’s water supply. A discussion on the dynamic impact of hydraulic fluctuation on the WPDS performance and potential options to reduce the fluctuation and their trade-offs is also presented.

16 TIDAL AND WAVE POWER↗
DOE OSTI2018

Study of the parametric dependence of linear and nonlinear microtearing modes in conventional tokamak discharges

We see that a reduced transport model for microtearing modes is developed for use in integrated predictive modeling studies, employing a unified fluid/kinetic approach to derive the nonlinear dispersion relation. This approach advances the kinetic description and allows the inclusion of nonlinear effects due to magnetic fluctuations. In this numerical study, the dependence of the microtearing mode real frequency and growth rate on plasma parameters and on DIII-D like L-mode and H-mode plasma profiles is examined. The magnetic fluctuation strength as well as electron thermal diffusivity due to microtearing modes is computed. The saturated amplitude of the magnetic fluctuations is calculated utilizing numerically determined microtearing mode eigenvalues in the nonlinear microtearing modes envelope equation. It is found that the electron temperature gradient in the presence of moderate collision frequency is required for the microtearing mode to become unstable. The effects of small and large collisionality and small and large wavenumbers on microtearing modes are found to be stabilizing, while the effects of density gradient, plasma beta, low current density, and large magnetic shear are found to be destabilizing. The microtearing mode growth rate, magnetic fluctuation strength, as well as electron thermal diffusivity is found to be larger in the H-mode plasma than in the L-mode plasma.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Probabilistic estimation of depth-resolved profiles of soil thermal diffusivity from temperature time series

Abstract. Improving the quantification of soil thermal and physical properties is key to achieving a better understanding and prediction of soil hydro-biogeochemical processes and their responses to changes in atmospheric forcing. Obtaining such information at numerous locations and/or over time with conventional soil sampling is challenging. The increasing availability of low-cost, vertically resolved temperature sensor arrays offers promise for improving the estimation of soil thermal properties from temperature time series, and the possible indirect estimation of physical properties. Still, the reliability and limitations of such an approach need to be assessed. In the present study, we develop a parameter estimation approach based on a combination of thermal modeling, sliding time windows, Bayesian inference, and Markov chain Monte Carlo simulation to estimate thermal diffusivity and its uncertainty over time, at numerous locations and at an unprecedented vertical spatial resolution (i.e., down to 5 to 10 cm vertical resolution) from soil temperature time series. We provide the necessary framework to assess under which environmental conditions (soil temperature gradient, fluctuations, and trend), temperature sensor characteristics (bias and level of noise), and deployment geometries (sensor number and position) soil thermal diffusivity can be reliably inferred. We validate the method with synthetic experiments and field studies. The synthetic experiments show that in the presence of median diurnal fluctuations ≥ 1.5 ∘C at 5 cm below the ground surface, temperature gradients > 2 ∘C m−1, and a sliding time window of at least 4 d the proposed method provides reliable depth-resolved thermal diffusivity estimates with percentage errors ≤ 10 % and posterior relative standard deviations ≤ 5 % up to 1 m depth. Reliable thermal diffusivity under such environmental conditions also requires temperature sensors to be spaced precisely (with accuracy to a few millimeters), with a level of noise ≤ 0.02 ∘C, and with a bias defined by a standard deviation ≤ 0.01 ∘C. Finally, the application of the developed approach to field data indicates significant repeatability in results and similarity with independent measurements, as well as promise in using a sliding time window to estimate temporal changes in soil thermal diffusivity, as needed to potentially capture changes in bulk density or water content.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

The Flux-Differencing Discontinuous Galerkin Method Applied to an Idealized Fully Compressible Nonhydrostatic Dry Atmosphere

Dynamical cores used to study the circulation of the atmosphere employ various numerical methods ranging from finite-volume, spectral element, global spectral, and hybrid methods. In this work, we explore the use of Flux-Differencing Discontinuous Galerkin (FDDG) methods to simulate a fully compressible dry atmosphere at various resolutions. We show that the method offers a judicious compromise between high-order accuracy and stability for large-eddy simulations and simulations of the atmospheric general circulation. In particular, filters, divergence damping, diffusion, hyperdiffusion, or sponge-layers are not required to ensure stability; only the numerical dissipation naturally afforded by FDDG is necessary. We apply the method to the simulation of dry convection in an atmospheric boundary layer and in a global atmospheric dynamical core in the standard benchmark of Held and Suarez

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Bridging Scales to Model Reactive Diffusive Transport in Porous Media

Published by ECS. Two novel scale-bridging algorithms to model reaction-diffusion transport in porous media are presented. The algorithms are based on direct numerical simulations and couple the information of a micro-scale model, which accounts for the large field of view provided by micro X-ray computed tomography (X-ray CT), and a nano-scale model, which locally resolves transport in the fine structure extracted from nano X-ray CT. The micro-scale model is discretized in the through-plane direction into a 1D grid, where effective properties and internal boundaries are determined based on the results from the nano-scale model. The validated algorithms are used to examine transport of oxygen in precious group metal-free electrodes considering both zero- and first-order kinetics. Unlike conventional methods, the results show that the effective diffusivity is not a passive property but increases in regions where the reaction-rate coefficient is large. The proposed algorithms account for the multiscale coupling of reaction-diffusion transport and material microstructure, thus improving the predictions compared to conventional methods.

42 ENGINEERING↗
NASA NTRS1991

Ignition and structure of a laminar diffusion flame in a compressible mixing layer with finite rate chemistry

The ignition and structure of a reacting compressible mixing layer is considered using finite rate chemistry lying between two streams of reactants with different freestream speeds and temperatures. Numerical integration of the governing equations show that the structure of the reacting flow can be quite complicated depending on the magnitude of the Zeldovich number. An analysis of both the ignition a diffusion flame regimes is presented using a combination of large Zeldovich number asymptotics and numerics. This allows to analyze the behavior of these regimes as a function of the parameters of the problem.

Grosch, C. E.↗
NASA NTRS1991

Ignition and structure of a laminar diffusion flame in a compressible mixing layer with finite rate chemistry

The ignition and structure of a reacting compressible mixing layer is considered using finite rate chemistry lying between two streams of reactants with different freestream speeds and temperatures. Numerical integration of the governing equations show that the structure of the reacting flow can be quite complicated depending on the magnitude of the Zeldovich number. An analysis of both the ignition and diffusion flame regimes is presented using a combination of large Zeldovich number asymptotics and numerics. This allows to analyze the behavior of these regimes as a function of the parameters of the problem.

Grosch, C. E.↗