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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 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

TeraChem protocol buffers ( TCPB ): Accelerating QM and QM/MM simulations with a client–server model

The routine use of electronic structures in many chemical simulation applications calls for efficient and easy ways to access electronic structure programs. Here, we describe how the graphics processing unit (GPU) accelerated electronic structure program TeraChem can be set up as an electronic structure server, to be easily accessed by third-party client programs. We exploit Google’s protocol buffer framework for data serialization and communication. The client interface, called TeraChem protocol buffers (TCPB), has been designed for ease of use and compatibility with multiple programming languages, such as C++, Fortran, and Python. To demonstrate the ease of coupling third-party programs with electronic structures using TCPB, we have incorporated the TCPB client into Amber for quantum mechanics/molecular mechanics (QM/MM) simulations. The TCPB interface saves time with GPU initialization and I/O operations, achieving a speedup of more than 2× compared to a prior file-based implementation for a QM region with ~250 basis functions. We demonstrate the practical application of TCPB by computing the free energy profile of p-hydroxybenzylidene-2,3-dimethylimidazolinone (p-HBDI - )—a model chromophore in green fluorescent proteins—on the first excited singlet state using Hamiltonian replica exchange for enhanced sampling. All calculations in this work have been performed with the non-commercial freely-available version of TeraChem, which is sufficient for many QM region sizes in common use.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

A Test Problem for Codes Solving the Discretized Diffusion Equation in Cartesian Geometry Derived Via Discrete Green’s Functions

We obtain here a solution to a zone-centered discretization of the one dimensional time-dependent diffusion equation with arbitrary initial conditions and source, constant absorption and scattering opacity, and constant zone size and time step. The solution is obtained using the discrete Green’s functions of the discretized equation. The solution of the discretized equation is useful in the testing of computer codes, because the code can be expected to agree with the solution to the discrete equation, to within small errors caused by roundoff. This is in contrast to solutions of the differential equation, with which the code results only approximately agree. Finally, the usefulness of the solution for tests of an inertial confinement fusion code is demonstrated.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Nuclear energy density functionals grounded in ab initio calculations

Here, we discuss the construction of a nuclear energy density functional (EDF) from ab initio computations and advocate the need for a methodical approach that is free from ad hoc assumptions. The equations of state (EoSs) of symmetric nuclear and pure neutron matter are computed using the chiral NNLO sat and the phenomenological AV4' + UIX c Hamiltonians as inputs to self-consistent Green's function (SCGF) and auxiliary field diffusion Monte Carlo (AFDMC) methods. We propose a convenient parametrization of the EoS as a function of the Fermi momentum and fit it on the SCGF and AFDMC calculations. We apply the ab initio based EDF to carry out an analysis of the binding energies and charge radii of different nuclei in the local density approximation. The NNLO sat -based EDF produces encouraging results, whereas the AV4' + UIX c -based one is farther from experiment. Possible explanations of these different behaviors are suggested, and the importance of gradient and spin-orbit terms is analyzed. Our paper paves the way for a practical and systematic way to merge ab initio nuclear theory and density functional theory, while shedding light on some critical aspects of this procedure.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1971

Nonlinear, nonlaminar - 3D computation of electron motion through the output cavity of a klystron.

The accurate computation is discussed of electron motion throughout the output cavity of a klystron amplifier. The assumptions are defined whereon the computation is based, and the equations of motion are reviewed, along with the space charge fields derived from a Green's function potential of a solid cylinder. The integration process is then examined with special attention to its most difficult and important aspect - namely, the accurate treatment of the dynamic effect of space charge forces on the motion of individual cell rings of equal volume and charge. The correct treatment is demonstrated upon four specific examples, and a few comments are given on the results obtained.-

Albers, L. U.↗
NASA NTRS1987

Digital image classification approach for estimating forest clearing and regrowth rates and trends

A technique is presented to monitor vegetation changes for a selected study area in Costa Rica. A normalized difference vegetation index was computed for three dates of Landsat satellite data and a modified parallelipiped classifier was employed to generate a multitemporal greenness image representing all three dates. A second-generation image was created by partitioning the intensity levels at each date into high, medium, and low and thereby reducing the number of classes to 21. A sampling technique was applied to describe forest and other land cover change occurring between time periods based on interpretation of aerial photography that closely matched the dates of satellite acquisition. Comparison of the Landsat-derived classes with the photo-interpreted sample areas can provide a basis for evaluating the satellite monitoring technique and the accuracy of estimating forest clearing and regrowth rates and trends.

Sader, Steven A.↗
DOE OSTI2021

Accurate numerical, integral methods for computing drift-kinetic Trubnikov-Rosenbluth potentials

A novel numerical method is employed to compute the integral form of the axi-symmetric Trubnikov-Rosenbluth potentials. Two methods for quadrature in pitch-angle are described and their convergence properties are studied. Careful attention is given to quadrature over a singular Green's function. Here it is shown that an infinite series representation of the Green's function can be used more efficiently than its closed form involving complete elliptic integrals. Then a collocation method in speed, with its associated quadrature scheme, is laid out and its convergence properties are studied. Using the proposed scheme, accurate low-order moments of the field collision operator are obtained using relatively few velocity space degrees of freedom. The scheme is showcased by solving for the equilibrium, axi-symmetric bootstrap current in tokamaks. A C 0 Gauss-Lobatto-Legendre finite element pitch-angle basis with vertex nodes at the trapped/passing boundary is shown, in the context of the integral methods used, to be much more efficient than the more common Legendre polynomial expansion.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1979

Upgraded viscous flow analysis of multi-element airfoils

A description of an improved version of the NASA/Lockheed multi-element airfoil analysis computer program is presented. The improvements include several major modifications of the aerodynamic model as well as substantial changes of the computer code. The modifications of the aerodynamic model comprise the representation of the boundary layer and wake displacement effects with an equivalent source distribution, the prediction of wake parameters with Green's lag-entrainment method, the calculation of turbulent boundary layer separation with the method of Nash and Hicks, the estimation of the onset of confluent boundary layer separation with a modified form of Goradia's method, and the prediction of profile drag with the formula of Squire and Young. The modifications of the computer program for which the structured approach to computer software development was employed are also described. Important aspects of the structured program development such as the functional decomposition of the aerodynamic theory and its numerical implementation, the analysis of the data flow within the code, and the application of a pseudo code are discussed.

Brune, G. W.↗
DOE OSTI2016

Dynamic Mesh Adaptation for Front Evolution Using Discontinuous Galerkin Based Weighted Condition Number Mesh Relaxation

A new mesh smoothing method designed to cluster mesh cells near a dynamically evolving interface is presented. The method is based on weighted condition number mesh relaxation with the weight function being computed from a level set representation of the interface. The weight function is expressed as a Taylor series based discontinuous Galerkin projection, which makes the computation of the derivatives of the weight function needed during the condition number optimization process a trivial matter. For cases when a level set is not available, a fast method for generating a low-order level set from discrete cell-centered elds, such as a volume fraction or index function, is provided. Results show that the low-order level set works equally well for the weight function as the actual level set. Meshes generated for a number of interface geometries are presented, including cases with multiple level sets. Dynamic cases for moving interfaces are presented to demonstrate the method's potential usefulness to arbitrary Lagrangian Eulerian (ALE) methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Python and HPC for High Energy Physics Data Analyses

High level abstractions in Python that can utilize computing hardware well seem to be an attractive option for writing data reduction and analysis tasks. In this paper, we explore the features available in Python which are useful and efficient for end user analysis in High Energy Physics (HEP). A typical vertical slice of an HEP data analysis is somewhat fragmented: the state of the reduction/analysis process must be saved at certain stages to allow for selective reprocessing of only parts of a generally time-consuming workflow. Also, algorithms tend to to be modular because of the heterogeneous nature of most detectors and the need to analyze different parts of the detector separately before combining the information. This fragmentation causes difficulties for interactive data analysis, and as data sets increase in size and complexity (O10 TiB for a “small” neutrino experiment to the O10 PiB currently held by the CMS experiment at the LHC), data analysis methods traditional to the field must evolve to make optimum use of emerging HPC technologies and platforms. Mainstream big data tools, while suggesting a direction in terms of what can be done if an entire data set can be available across a system and analysed with high-level programming abstractions, are not designed with either scientific computing generally, or modern HPC platform features in particular, such as data caching levels, in mind. Our example HPC use case is a search for a new elementary particle which might explain the phenomenon known as “Dark Matter”. Here, using data from the CMS detector, we will use HDF5 as our input data format, and MPI with Python to implement our use case.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1993

Application of CFD to a generic hypersonic flight research study

Computational analyses have been performed for the initial assessment of flight research vehicle concepts that satisfy requirements for potential hypersonic experiments. Results were obtained from independent analyses at NASA Ames, NASA Langley, and Sandia National Labs, using sophisticated time-dependent Navier-Stokes and parabolized Navier-Stokes methods. Careful study of a common problem consisting of hypersonic flow past a slightly blunted conical forebody was undertaken to estimate the level of uncertainty in the computed results, and to assess the capabilities of current computational methods for predicting boundary-layer transition onset. Results of this study in terms of surface pressure and heat transfer comparisons, as well as comparisons of boundary-layer edge quantities and flow-field profiles are presented here. Sensitivities to grid and gas model are discussed. Finally, representative results are presented relating to the use of Computational Fluid Dynamics in the vehicle design and the integration/support of potential experiments.

Green, Michael J.↗
NASA NTRS1994

Computational modeling of properties

A simple model was developed to calculate the electronic transport parameters in disordered semiconductors in strong scattered regime. The calculation is based on a Green function solution to Kubo equation for the energy-dependent conductivity. This solution together with a rigorous calculation of the temperature-dependent chemical potential allows the determination of the dc conductivity and the thermopower. For wide-gap semiconductors with single defect bands, these transport properties are investigated as a function of defect concentration, defect energy, Fermi level, and temperature. Under certain conditions the calculated conductivity is quite similar to the measured conductivity in liquid 2-6 semiconductors in that two distinct temperature regimes are found. Under different conditions the conductivity is found to decrease with temperature; this result agrees with measurements in amorphous Si. Finally the calculated thermopower can be positive or negative and may change sign with temperature or defect concentration.

Franz, Judy R.↗
NASA NTRS1994

Computational modeling of properties

A simple model was developed to calculate the electronic transport parameters in disordered semiconductors in strong scattered regime. The calculation is based on a Green function solution to Kubo equation for the energy-dependent conductivity. This solution together with a rigorous calculation of the temperature-dependent chemical potential allows the determination of the dc conductivity and the thermopower. For wise-gap semiconductors with single defect bands, these transport properties are investigated as a function of defect concentration, defect energy, Fermi level, and temperature. Under certain conditions the calculated conductivity is quite similar to the measured conductivity in liquid II-VI semiconductors in that two distinct temperature regimes are found. Under different conditions the conductivity is found to decrease with temperature; this result agrees with measurements in amorphous Si. Finally the calculated thermopower can be positive or negative and may change sign with temperature or defect concentration.

Franz, Judy R.↗
DOE OSTI2024

Unified wavefront singularity characterization of three-dimensional elastodynamic time-domain half-space Green's function under impulsive boundary and internal loads

Founded on a novel analytical formulation that led to a rigorous yet compact path-integral representation of the time-domain elastodynamic half-space Green's function, a unified analysis of the possible occurrence of different singular wavefront behaviour in the response under arbitrary impulsive internal or surface point loads at arbitrary source-receiver locations is presented. With the decomposition of the general solution into distinct initiating and reflected wave group integrals that share a common factored format and simple contour definitions, the mathematical framework is shown to allow a straightforward identification of the specific conditions and the particular wave groups that are responsible for the singular wavefront phenomena without resorting to advanced analytic function theories or asymptotic methods. Analytic characterizations of the nature, strength and direction of all intrinsic singular wavefront behaviours of the three-dimensional Green's function in three canonical cases of source-receiver configurations are given in a dual integral-closed form format to facilitate their theoretical understanding as well as computational applications. Graphical illustrations of their variation with the source-receiver configuration and the medium's Poisson's ratio together with relevant comparison and clarifications of some classical treatments are included.

Green’s functions↗
NASA NTRS1978

Upgraded viscous flow analysis of multielement airfoils

A description of an improved version of the NASA/Lockheed multielement airfoil analysis computer program is presented. The improvements include several major modifications of the aerodynamic model as well as substantial changes of the computer code. The modifications of the aerodynamic model comprise the representation of the boundary layer and wake displacement effects with an equivalent source distribution, the prediction of wake parameters with Green's lag-entrainment method, the calculation of turbulent boundary layer separation with the method of Nash and Hicks, the estimation of the onset of confluent boundary layer separation with a modified form of Goradia's method, and the prediction of profile drag with the formula of Squire and Young. The paper further describes the modifications of the computer program for which the structured approach to computer software development was employed. Important aspects of the structured program development such as the functional decomposition of the aerodynamic theory and its numerical implementation, the analysis of the data flow within the code, and the application of a pseudo code are discussed.

Brune, G. W.↗
DOE OSTI2017

Dynamic mesh adaptation for front evolution using discontinuous Galerkin based weighted condition number relaxation

A new mesh smoothing method designed to cluster cells near a dynamically evolving interface is presented. The method is based on weighted condition number mesh relaxation with the weight function computed from a level set representation of the interface. The weight function is expressed as a Taylor series based discontinuous Galerkin projection, which makes the computation of the derivatives of the weight function needed during the condition number optimization process a trivial matter. For cases when a level set is not available, a fast method for generating a low-order level set from discrete cell-centered fields, such as a volume fraction or index function, is provided. Results show that the low-order level set works equally well as the actual level set for mesh smoothing. Meshes generated for a number of interface geometries are presented, including cases with multiple level sets. Lastly, dynamic cases with moving interfaces show the new method is capable of maintaining a desired resolution near the interface with an acceptable number of relaxation iterations per time step, which demonstrates the method's potential to be used as a mesh relaxer for arbitrary Lagrangian Eulerian (ALE) methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Transport phenomena in electrolyte solutions: Nonequilibrium thermodynamics and statistical mechanics

The theory of transport phenomena in multicomponent electrolyte solutions is presented here through the integration of continuum mechanics, electromagnetism, and nonequilibrium thermodynamics. The governing equations of irreversible thermodynamics, including balance laws, Maxwell's equations, internal entropy production, and linear laws relating the thermodynamic forces and fluxes, are derived. Green–Kubo relations for the transport coefficients connecting electrochemical potential gradients and diffusive fluxes are obtained in terms of the flux–flux time correlations. Furthermore, the relationship between the derived transport coefficients and those of the Stefan–Maxwell and infinitely dilute frameworks are presented, and the connection between the transport matrix and experimentally measurable quantities is described. To exemplify the application of the derived Green–Kubo relations in molecular simulations, the matrix of transport coefficients for lithium and chloride ions in dimethyl sulfoxide is computed using classical molecular dynamics and compared with experimental measurements.

42 ENGINEERING↗