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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Post-processing interstitialcy diffusion from molecular dynamics simulations

An algorithm to rigorously trace the interstitialcy diffusion trajectory in crystals is developed. The algorithm incorporates unsupervised learning and graph optimization which obviate the need to input extra domain specific information depending on crystal or temperature of the simulation. The algorithm is implemented in a flexible framework as a post-processor to molecular dynamics (MD) simulations. We describe in detail the reduction of interstitialcy diffusion into known computational problems of unsupervised clustering and graph optimization. We also discuss the steps, computational efficiency and key components of the algorithm. Using the algorithm, thermal interstitialcy diffusion from low to near-melting point temperatures is studied. We encapsulate the algorithms in a modular framework with functionality to calculate diffusion coefficients, migration energies and other trajectory properties. The study validates the algorithm by establishing the conformity of output parameters with experimental values and provides detailed insights for the interstitialcy diffusion mechanism. The algorithm along with the help of supporting visualizations and analysis gives convincing details and a new approach to quantifying diffusion jumps, jump-lengths, time between jumps and to identify interstitials from lattice atoms. -- Graphical abstract:.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1990

SINDA '85/FLUINT, Version 2.2

SINDA, Systems Improved Numerical Differencing Analyzer, software system developed for solving physical problems governed by diffusion-type equations modeled by lumped-parameter representations. Used as general thermal analyzer with resistor-and-capacitor-network representations, adapted to wide range of problems represented by such differential equations as Fourier, Poisson, or LaPlace. Software system updated. FLUINT, FLUid INTegrator, is advanced, one-dimensional fluid-analysis program solving equations of arbitrary fluid-flow networks. Written in FORTRAN and ASSEMBLER.

Cullimore, Brent↗
NASA NTRS1988

SINDA - Systems Improved Numerical Differencing Analyzer

Capability to model fluid flow added. SINDA is software system developed to solve physical problems governed by diffusion-type equations mathematically modeled by lumped-parameter representations. Used as general thermal analyzer with resistor-and-capacitor-network representations. Adapted to wide range of problems represented by Fourier, Possion, Laplace, or other differential equations. Written in FORTRAN and Assembler.

Damico, Steve J.↗
NASA NTRS1992

NASA/DOD Aerospace Knowledge Diffusion Research Project. Paper 19: Computer and information technology and aerospace knowledge diffusion

To remain a world leader in aerospace, the US must improve and maintain the professional competency of its engineers and scientists, increase the research and development (R&D) knowledge base, improve productivity, and maximize the integration of recent technological developments into the R&D process. How well these objectives are met, and at what cost, depends on a variety of factors, but largely on the ability of US aerospace engineers and scientists to acquire and process the results of federally funded R&D. The Federal Government's commitment to high speed computing and networking systems presupposes that computer and information technology will play a major role in the aerospace knowledge diffusion process. However, we know little about information technology needs, uses, and problems within the aerospace knowledge diffusion process. The use of computer and information technology by US aerospace engineers and scientists in academia, government, and industry is reported.

Pinelli, Thomas E.↗
NASA NTRS1951

Method of successive approximations for the solution of certain problems in aerodynamics

A method of successive approximations for the solution of problems in the fields of diffusion, boundary-layer flow, and heat-transfer is illustrated by solving problems in each of these fields. In most of the examples, the approximate solutions are compared with known accurate solutions and the agreement is shown to be good.

FLOW, TURBULENT - DIFFUSION↗
DOE OSTI2023

A new approach for simulating inhomogeneous chemical kinetics

Abstract In this paper, inhomogeneous chemical kinetics are simulated by describing the concentrations of interacting chemical species by a linear expansion of basis functions in such a manner that the coupled reaction and diffusion processes are propagated through time efficiently by tailor-made numerical methods. The approach is illustrated through modelling $$\alpha$$ α - and $$\gamma$$ γ -radiolysis in thin layers of water and at their solid interfaces from the start of the chemical phase until equilibrium was established. The method’s efficiency is such that hundreds of such systems can be modelled in a few hours using a single core of a typical laptop, allowing the investigation of the effects of the underlying parameter space. Illustrative calculations showing the effects of changing dose-rate and water-layer thickness are presented. Other simulations are presented which show the approach’s capability to solve problems with spherical symmetry (an approximation to an isolated radiolytic spur), where the hollowing out of an initial Gaussian distribution is observed, in line with previous calculations. These illustrative simulations show the generality and the computational efficiency of this approach to solving reaction-diffusion problems. Furthermore, these example simulations illustrate the method’s suitability for simulating solid-fluid interfaces, which have received a lot of experimental attention in contrast to the lack of computational studies.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Overset meshing coupled with hybridizable discontinuous Galerkin finite elements

We introduce the use of hybridizable discontinuous Galerkin (HDG) finite element methods on overlapping (overset) meshes. Overset mesh methods are advantageous for solving problems on complex geometrical domains. We also combine geometric flexibility of overset methods with the advantages of HDG methods: arbitrarily high-order accuracy, reduced size of the global discrete problem, and the ability to solve elliptic, parabolic, and/or hyperbolic problems with a unified form of discretization. This approach to developing the ‘overset HDG’ method is to couple the global solution from one mesh to the local solution on the overset mesh. We present numerical examples for steady convection–diffusion and static elasticity problems. The examples demonstrate optimal order convergence in all primal fields for an arbitrary amount of overlap of the underlying meshes.

42 ENGINEERING↗
NASA NTRS1991

Evaluation of the NOAA-11 solar backscatter ultraviolet radiometer, Mod 2 (SBUV/2) - Inflight calibration

This paper presents an analysis both of the NOAA-11 calibration system performance and of the changes of the solar diffuser reflectivity as measured by this system. In particular, after two years of inflight operation, the NOAA-11 system's performance is either on par or exceeding preflight expectations with none of the NOAA-9 problems evident. The solar diffuser displays a wavelength dependent degradation of about 0.5 percent per year at 404 nm to about 2 percent at 185 nm which is consistent with previous diffuser reflectivity changes observed on NIMBUS-7 and NOAA-9.

Weiss, H.↗
DOE OSTI2018

High-order, linearly stable, partitioned solvers for general multiphysics problems based on implicit–explicit Runge–Kutta schemes

This work introduces a general framework for constructing high-order, linearly stable, partitioned solvers for multiphysics problems from a monolithic implicit–explicit Runge–Kutta (IMEX-RK) discretization of the semi-discrete equations. The generic multiphysics problem is modeled as a system of n systems of partial differential equations where the i th subsystem is coupled to the other subsystems through a coupling term that can depend on the state of all the other subsystems. This coupled system of partial differential equations reduces to a coupled system of ordinary differential equations via the method of lines where an appropriate spatial discretization is applied to each subsystem. The coupled system of ordinary differential equations is taken as a monolithic system and discretized using an IMEX-RK discretization with a specific implicit–explicit decomposition that introduces the concept of a predictor for the coupling term. We propose four coupling predictors that enable the monolithic system to be solved in a partitioned manner, i.e., subsystem-by-subsystem, and preserve the IMEX-RK structure and therefore the design order of accuracy of the monolithic scheme. The four partitioned solvers that result from these predictors are high-order accurate, allow for maximum re-use of existing single-physics software, and two of the four solvers allow the subsystems to be solved in parallel at a given stage and time step. We also analyze the stability of a coupled, linear model problem with a specific coupling structure and show that one of the partitioned solvers achieves unconditional linear stability for this problem, while the others are unconditionally stable only for certain values of the coupling strength. We demonstrate the performance of the proposed partitioned solvers on several classes of multiphysics problems including a simple linear system of ODEs, advection–diffusion–reaction systems, fluid–structure interaction problems, and particle-laden flows, where we verify the design order of the IMEX schemes and study various stability properties.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Resolution of a Few Problems in the Application of Quasilinear Theory to Calculating Diffusion Coefficients in Heliophysics

A theory of quasilinear diffusion for obliquely propagating electromagnetic waves was developed in the 1960's and applied in the 1970's to model scattering of relativistic electrons by a prescribed distribution of waves. In the latter work, a transformation of variables, from wavevector space to the temporal frequency and tangent of the wave normal angle, was used so that simple Gaussian functions of frequency and tangent of the wave normal angle could be multiplied together to define the distribution of wave power, although arbitrary distributions of power in these two variables is also permitted. Finally, in 2005, previous work was consolidated and has been widely used in heliophysics studies that require computation of quasilinear diffusion coefficients. Here it is shown that this transformation is inppropriate when the precise wave vector distribution is known. The correct transformation is derived and used to produce diffusion coefficients that can differ by orders of magnitude from those computed using the inappropriate transformation. The differences are largest when the distribution of wave power extends to wave normal angles near the resonance cone. When the ratio of the plasma frequency to the gyrofrequency is large, only low energies (keV) are affected, but as the ratio decreases higher energies (MeV) also show differences. It is also shown that the derivation from the 1960's uses a notation that results in the diffusion coefficients depending on the distribution of wave power with respect to the wave azimuthal angle whereas there should be no such dependence.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

An optimization-based approach to parameter learning for fractional type nonlocal models

Nonlocal operators of fractional type are a popular modeling choice for applications that do not adhere to classical diffusive behavior; however, one major challenge in nonlocal simulations is the selection of model parameters. In this study we propose an optimization-based approach to parameter identification for fractional models with an optional truncation radius. We formulate the inference problem as an optimal control problem where the objective is to minimize the discrepancy between observed data and an approximate solution of the model, and the control variables are the fractional order and the truncation length. For the numerical solution of the minimization problem we propose a gradient-based approach, where we enhance the numerical performance by an approximation of the bilinear form of the state equation and its derivative with respect to the fractional order. Several numerical tests in one and two dimensions illustrate the theoretical results and show the robustness and applicability of our method.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

A model of thermal creep and annealing in finite domains based on coupled dislocation climb and vacancy diffusion

Here, we develop a framework to investigate thermal creep and annealing in finite domains, where the climb motion of discrete dislocations is coupled to the diffusion of a continuum vacancy field. The model is first formulated in a continuum finite-deformation setting. All governing equations and boundary conditions are obtained from a unified irreversible thermodynamics principle. The resulting model couples a mechanical boundary value problem (BVP), a vacancy diffusion BVP, and the climb and glide motion of the discrete dislocation network within the crystal. The framework is then linearized for implementation in three-dimensional (3D) discrete dislocation dynamics (DDD) simulations for arbitrary anisotropic crystals. A solution scheme is developed based on the superposition principle, which is imposed weakly on the dislocation network to obtain a Galerkin solution for the nodal climb velocities. The framework includes diffusional (Nabarro–Herring) creep deformation as well as dislocation creep by climb-assisted-glide. The method is applied to simulate the annealing of vacancy loops in Al, with good agreement to experimental measurements by Silcox and Hirsch. We further consider the effects of annealing under stress, and of the proximity of the vacancy loops to loaded and free boundaries Simulations in polycrystalline materials are carried out to highlight the effects of the grain size on dislocation climb and vacancy loop annealing. The method is also applied to estimate the creep rate due to climb-assisted glide of jogged-screw dislocations in γ-TiAl, and results are compared to experiments by Viswanathan et al. Finally, we discuss the effects of uniaxial and hydrostatic stresses on the two diffusive deformation pathways of the material, namely Nabarro–Herring creep and dislocation climb.

36 MATERIALS SCIENCE↗
DOE OSTI2020

An optimization-based approach to parameter learning for fractional type nonlocal models

Nonlocal operators of fractional type are a popular modeling choice for applications that do not adhere to classical diffusive behavior; however, one major challenge in nonlocal simulations is the selection of model parameters. In this work we propose an optimization-based approach to parameter identification for fractional models with an optional truncation radius. We formulate the inference problem as an optimal control problem where the objective is to minimize the discrepancy between observed data and an approximate solution of the model, and the control variables are the fractional order and the truncation length. For the numerical solution of the minimization problem we propose a gradient-based approach, where we enhance the numerical performance by an approximation of the bilinear form of the state equation and its derivative with respect to the fractional order. Several numerical tests in one and two dimensions illustrate the theoretical results and show the robustness and applicability of our method.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Fractional diffusion on bounded domains

We found that the mathematically correct specification of a fractional differential equation on a bounded domain requires specification of appropriate boundary conditions, or their fractional analogue. In this paper we discuss the application of nonlocal diffusion theory to specify well-posed fractional diffusion equations on bounded domains.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Hybrid Multiscale Finite Volume Method for Advection-Diffusion Equations Subject to Heterogeneous Reactive Boundary Conditions

We present a hybrid scheme for the coupling of macro and microscale continuum models for reactive contaminant transport in fractured and porous media. The transport model considered is the advection-dispersion equation, subject to linear heterogeneous reactive boundary conditions. The Multiscale Finite Volume method (MsFV) is employed to define an approximation to the microscale concentration field defined in terms of macroscopic or \emph{global} degrees of freedom, together with local interpolator and corrector functions capturing microscopic spatial variability. The macroscopic mass balance relations for the MsFV global degrees of freedom are coupled with the macroscopic model, resulting in a global problem for the simultaneous time-stepping of all macroscopic degrees of freedom throughout the domain. In order to perform the hybrid coupling, the micro and macroscale models are applied over overlapping subdomains of the simulation domain, with the overlap denoted as the handshake subdomain $\Omega^{hs}$, over which continuity of concentration and transport fluxes between models is enforced. Continuity of concentration is enforced by posing a restriction relation between models over $\Omega^{hs}$. Continuity of fluxes is enforced by prolongating the macroscopic model fluxes across the boundary of $\Omega^{hs}$ to microscopic resolution. The microscopic interpolator and corrector functions are solutions to local microscopic advection-diffusion problems decoupled from the global degrees of freedom and from each other by virtue of the MsFV decoupling ansatz. The error introduced by the decoupling ansatz is reduced iteratively by the preconditioned GMRES algorithm, with the hybrid MsFV operator serving as the preconditioner.

Barajas-Solano, David A.↗
NASA NTRS1975

A laboratory study of the diffuse reflectance spectra of frosts occurring on astronomical objects

Mechanical, optical, and operating properties of an experiment chamber are examined and possible sample contamination difficulty is explained. The mechanical and operational characteristics of this apparatus are well suited for the study of the reflectance spectra of frosts. The infrared energy available at the detector is low and steps to increase the energy and the responsivity of the detector were taken. The problem of a standard diffuse reflector which is useful in the far ultraviolet region is considered and it is suggested that bright gold be used as the standard.

Glaser, F. M.↗
DOE OSTI2018

Fluctuating hydrodynamics of reactive liquid mixtures

Fluctuating hydrodynamics (FHD) provides a framework for modeling microscopic fluctuations in a manner consistent with statistical mechanics and nonequilibrium thermodynamics. This paper presents an FHD formulation for isothermal reactive incompressible liquid mixtures with stochastic chemistry. Fluctuating multispecies mass diffusion is formulated using a Maxwell-Stefan description without assuming a dilute solution, and momentum dynamics is described by a stochastic Navier-Stokes equation for the fluid velocity. We consider a thermodynamically consistent generalization for the law of mass action for non-dilute mixtures and use it in the chemical master equation (CME) to model reactions as a Poisson process. The FHD approach provides remarkable computational efficiency over traditional reaction-diffusion master equation methods when the number of reactive molecules is large, while also retaining accuracy even when there are as few as ten reactive molecules per hydrodynamic cell. We present a numerical algorithm to solve the coupled FHD and CME equations and validate it on both equilibrium and nonequilibrium problems. We simulate a diffusively driven gravitational instability in the presence of an acid-base neutralization reaction, starting from a perfectly flat interface. We demonstrate that the coupling between velocity and concentration fluctuations dominates the initial growth of the instability.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1980

Cosmological considerations on the diffuse gamma-ray isotropic background

Bignami et al (1979) have recently studied the problem of the origin of the diffuse gamma-ray isotropic radiation. They have concluded that within standard cosmology with Lambda = 0 and p = 0, BL Lacertae objects and Seyfert galaxies can account for most of the diffuse radiation if they have not evolved in time. For QSOs, an evolutionary factor is allowed by the data. From the study of radio data, however, it is known that strong evolutionary effects are expected. The discrepancy cannot be explained by changing the geometry of the universe. Contrary to the case of standard cosmology, it is found that in order to fit the diffuse gamma-ray background, the evolutionary function required is almost identical to the one previously determined from the study of the log N-log S relation.

Canuto, V. M.↗