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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

A comparison of QTP functionals against coupled-cluster methods for EAs of small organic molecules

EA-EOM-CCSD electron affinities and LUMO energies of various Kohn–Sham density functional theory (DFT) methods are calculated for an a priori IP benchmark set of 64 small, closed-shell molecules. The purpose of these calculations was to investigate whether the QTP KS-DFT functionals can emulate EA-EOM-CC with only a mean-field approximation. We show that the accuracy of DFT—relative to CCSD—improves significantly when elements of correlated orbital theory are introduced into the parameterization to define the QTP family of functionals. In particular, QTP(02), which has only a single range separation parameter, provides results accurate to a MAD of <0.15 eV for the whole set of 64 molecules compared to EA-EOM-CCSD, far exceeding the results from the non-QTP family of density functionals.

Chemistry↗
DOE OSTI2021

Inelastic rate coefficients for collisions of C 4 H - with H 2

Carbon-chain anions were recently detected in the interstellar medium. These very reactive species are used as tracers of the physical and chemical conditions in a variety of astrophysical environments. However, the local thermodynamic equilibrium conditions are generally not fulfilled in these environments. Therefore, collisional as well as radiative rates are needed to accurately model the observed emission lines. We determine in this work the state-to-state rate coefficients of C 4 H- in collision with both ortho- and para-H 2 . A new ab initio 4D potential energy surface was computed using explicitly correlated coupled-cluster procedures. This surface was then employed to determine rotational excitation and de-excitation cross-sections and rate coefficients for the first 21 rotational levels (up to rotational level j 1 = 20) using the close-coupling method, while the coupled-state approximation was used to extend the calculations up to j 1 = 30. State-to-state rate coefficients were obtained for the temperature range 2–100K. The differences between the ortho- and para-H 2 rate coefficients are found to be small.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Method for Coupled Electromagnetic and Circuit Simulations to Evaluate Surge Arrester Performance in Protecting Equipment Against E1 HEMP

Surge arrester behavioral modeling for realistic systems embedded in an E1 high-altitude electromagnetic pulse environment inherently encompasses three interconnected complications: (1) the need to account for signal propagation across two domains, electromagnetics and electrical; (2) the need to include both linear and nonlinear circuit components in the analysis; and (3) the need to understand that the over-current and over-voltage mitigation performance is dependent not only on the properties of the surge arrester and protected load but also on the topology of the overall electrical network. This study presents a framework to address these challenges in a systematic manner to consider the effectiveness of protective measures for a common class of equipment in power generation facilities. Full-wave simulations were carried out to derive circuit-domain (i.e., lumped element–based) equivalent models for the excitation waveform and the physical components of the system. Then, these equivalent models were imported to a circuit solver and combined with a high-frequency surge arrester model to evaluate mitigation performance. The methodology outlined is general enough such that it can be applied for other electromagnetic interference problems that involve E2/E3 HEMP or microwave emissions.

42 ENGINEERING↗
NASA NTRS1997

Steady-State and Transient Boundary Element Methods for Coupled Heat Conduction

Boundary element algorithms for the solution of steady-state and transient heat conduction are presented. The algorithms are designed for efficient coupling with computational fluid dynamic discretizations and feature piecewise linear elements with offset nodal points. The steady-state algorithm employs the fundamental solution approach; the integration kernels are computed analytically based on linear shape functions, linear elements, and variably offset nodal points. The analytic expressions for both singular and nonsingular integrands are presented. The transient algorithm employs the transient fundamental solution; the temporal integration is performed analytically and the nonsingular spatial integration is performed numerically using Gaussian quadrature. A series solution to the integration is derived for the instance of a singular integrand. The boundary-only character of the algorithm is maintained by integrating the influence coefficients from initial time. Numerical results are compared to analytical solutions to verify the current boundary element algorithms. The steady-state and transient algorithms are numerically shown to be second-order accurate in space and time, respectively.

Kontinos, Dean A.↗
NASA NTRS1995

CFD Methods and Tools for Multi-Element Airfoil Analysis

This lecture will discuss the computational tools currently available for high-lift multi-element airfoil analysis. It will present an overview of a number of different numerical approaches, their current capabilities, short-comings, and computational costs. The lecture will be limited to viscous methods, including inviscid/boundary layer coupling methods, and incompressible and compressible Reynolds-averaged Navier-Stokes methods. Both structured and unstructured grid generation approaches will be presented. Two different structured grid procedures are outlined, one which uses multi-block patched grids, the other uses overset chimera grids. Turbulence and transition modeling will be discussed.

Rogers, Stuart E.↗