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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 1,801 records · Page 100
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Recent Improvements to the NWChem COSMO Module

This work presents recent developments in the COSMO solvation model implementation in NWChem. A new cavity construction approach, based on the solvent-excluding surface (SES) and utilizing the well-established GEPOL algorithm, has been introduced. Additionally, a straightforward procedure to merge surface segments that are too close─often a source of numerical artifacts─has been implemented. The available methods for correcting outlying surface charges have also been reviewed and improved. To validate the new implementation, we computed dielectric solvation energies for a chemically diverse set of approximately 100 molecules, including neutral species, small ions, and common ionic liquid components. Results were compared to those from GAMESS using the double-cavity method as a reference. Although the double-cavity approach can be regarded as more accurate, the simpler correction schemes available in NWChem─based on scaling factors or Lagrange multipliers─can achieve excellent agreement if the potential is also properly corrected, with mean unsigned deviations of around 0.15 kcal/mol. Predictions of typical vapor–liquid and liquid–liquid equilibria using a COSMO-SAC variant based on NWChem also showed very promising results.

Cavities↗
DOE OSTI2022

IMPROVING THE ACCURACY OF COMPOSITE METHODS: A G4MP2 METHOD WITH G4-LIKE ACCURACY AND IMPLICATIONS FOR MACHINE LEARNING

G4MP2 theory has proven to be a reliable and accurate quantum chemical composite method for the calculation of molecular energies using an approximation based on second-order perturbation theory to lower computational costs compared to G4 theory. However, it has been found to have significantly increased errors when applied to larger organic molecules with 10 or more nonhydrogen atoms. We report here on an investigation of the cause of the failure of G4MP2 theory for such larger molecules. One source of error is found to be the "higher-level correction (HLC)", which is meant to correct for deficiencies in correlation contributions to the calculated energies. This is because the HLC assumes that the contribution is independent of the element and the type of bonding involved, both of which become more important with larger molecules. We address this problem by adding an atom-specific correction, dependent on atom type but not bond type, to the higher-level correction. We find that a G4MP2 method that incorporates this modification of the higher-level correction, referred to as G4MP2A, becomes as accurate as G4 theory (for computing enthalpies of formation) for a test set of molecules with less than 10 nonhydrogen atoms as well as a set with 10-14 such atoms, the set of molecules considered here, with a much lower computational cost. The G4MP2A method is also found to significantly improve ionization potentials and electron affinities. Finally, we implemented the G4MP2A energies in a machine learning method to predict molecular energies.

Dandu, Naveen↗
DOE OSTI2025

A Comparison of Electronic Structure Methods for Predicting the Hydrogenation Energies of Candidate Molecules for Hydrogen Storage

The development of novel energy materials and fuels is required to expand current available energy sources. Aiming to reach this goal, there is growing interest in using molecular hydrogen as an energy carrier due to its abundance and high energy density. Liquid organic hydrogen carriers (LOHCs) are a promising route to the large-scale storage and transport of hydrogen for use in the energy economy. The search for thermodynamically viable LOHC molecules for real world use has led to a set of constraints on the dehydrogenation enthalpy and the minimum gravimetric hydrogen capacity. These constraints allow one to formulate the search for an ideal LOHC candidate molecule as an optimization problem well suited to the strengths of machine learning and artificial intelligence computational approaches. A critical barrier to a large-scale, high-throughput screening of LOHC candidate molecules is the lack of reliable training data. Computational electronic structure methods including density functional theory, coupled cluster approximations, and diffusion Monte Carlo can be used to provide training data where experimental data are either unreliable or do not exist. In this work, we use these methods to calculate the dehydrogenation energies and enthalpies of candidate LOHC molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

ATLAS data quality operations and performance for 2015–2018 data-taking

The ATLAS detector at the Large Hadron Collider reads out particle collision data from over 100 million electronic channels at a rate of approximately $100$ kHz, with a recording rate for physics events of approximately 1 kHz. Before being certified for physics analysis at computer centres worldwide, the data must be scrutinised to ensure they are clean from any hardware or software related issues that may compromise their integrity. Prompt identification of these issues permits fast action to investigate, correct and potentially prevent future such problems that could render the data unusable. This is achieved through the monitoring of detector-level quantities and reconstructed collision event characteristics at key stages of the data processing chain. This paper presents the monitoring and assessment procedures in place at ATLAS during 2015-2018 data-taking. Through the continuous improvement of operational procedures, ATLAS achieved a high data quality efficiency, with 95.6% of the recorded proton-proton collision data collected at $\sqrt{s}=13$ TeV certified for physics analysis.

43 PARTICLE ACCELERATORS↗
DOE OSTI2026

Variance reduction in lattice QCD observables via normalizing flows

Normalizing flows can be used to construct unbiased, reduced-variance estimators for lattice field theory observables that are defined by a derivative with respect to action parameters. This work implements the approach for observables involving gluonic operator insertions in the SU(3) Yang-Mills theory and two-flavor QCD in four space-time dimensions. Variance reduction by factors of 10–60 is achieved in glueball correlation functions and in gluonic matrix elements related to hadron structure, with demonstrated computational advantages. The observed variance reduction is found to be approximately independent of the lattice volume, so volume transfer can be utilized to minimize training costs.

Abbott, Ryan [Columbia U.; MIT, Cambridge, CTP; IA↗
DOE OSTI2022

Perturbation theory under the truncated Wigner approximation: How system-environment entanglement formation drives quantum decoherence

In discrete quantum systems, quantum decoherence is the disappearance of simple phase relations as a result of interactions with an environment. For many applications, the question is not necessarily how to avoid (inevitable) system-environment interactions, but rather how to design environments that optimally preserve a system's phase relations in spite of such interactions. The formation of system-environment entanglement is a major driving mechanism for decoherence, and a detailed understanding of this process could inform strategies for conserving coherence optimally. This requires scalable, flexible, and systematically improvable quantum dynamical methods that retain detailed information about the entanglement properties of the environment, yet very few current methods offer this combination of features. Here, in this work, we address this need by introducing a theoretical framework wherein we combine the truncated Wigner approximation with standard time-dependent perturbation theory, allowing for computing expectation values of operators in the combined system-environment Hilbert space. We demonstrate the utility of this framework by applying it to the spin-boson model, representative of qubits and simple donor-acceptor systems. For this model, our framework provides an analytical description of perturbative contributions to expectation values. We monitor how quantum decoherence at zero temperature is accompanied by entanglement formation with individual environmental degrees of freedom. Based on this entanglement behavior, we find that the selective suppression of low-frequency environmental modes is particularly effective for mitigating quantum decoherence.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Spin-singlet topological superconductivity in the attractive Rashba-Hubbard model

Fully gapped, spin-singlet superconductors with antisymmetric spin-orbit coupling in a Zeeman magnetic field provide a promising route to realize superconducting states with non-Abelian topological order and therefore fault-tolerant quantum computation. Here we use a quantum Monte Carlo dynamical cluster approximation to study the superconducting properties of a doped two-dimensional attractive Hubbard model with Rashba spin-orbit coupling in a Zeeman magnetic field. We generally find that the Rashba coupling has a beneficial effect towards s-wave superconductivity. In the presence of a finite Zeeman field, when superconductivity is suppressed by Pauli pair breaking, the Rashba coupling counteracts the spin imbalance created by the Zeeman field by mixing the spins, and thus restores superconductivity at finite temperatures. Further, we show that this favorable effect of the spin-orbit coupling is traced to a spin-flip driven enhancement of the amplitude for the propagation of a pair of electrons in time-reversed states. Moreover, by inspecting the Fermi surface of the interacting model, we show that for sufficiently large Rashba coupling and Zeeman field, the superconducting state is expected to be topologically nontrivial.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Sphynx

Sphynx is a software library for parallel graph partitioning and load balancing. It partitions a set of vertices in a graph such that the vertex parts are balanced, and the edge cut is approximately minimized. The primary use case is to partition a computational graph into smaller tasks that can be assigned to processors (cores) for efficient parallel computing. Sphynx is based on the Trilinos scientific computing toolkit so can run on both multi-CPU and multi-GPU systems. SAND2020-12183 M Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-NA0003525.

Boman, Erik↗
NASA NTRS1971

Calibration of a laboratory spectrophotometer for specular light by means of stacked glass plates.

Stacked glass plates have been used to calibrate a laboratory spectrophotometer, over the spectral range 0.5-2.5 microns, for specular light. The uncalibrated instrument was characterized by systematic errors when used to measure the reflectance and transmittance of stacked glass plates. Calibration included first, a determination of the reflectance of a standard composed of barium sulfate paint deposited on an aluminum plate; second, the approximation of the reflectance and transmittance residuals between observed and computed values by means of cubic equations; and, finally, the removal of the systematic errors by a computer. The instrument, after calibration, was accurate to 1% when used to measure the reflectance and transmittance of stacked glass plates.

Allen, W. A.↗
NASA NTRS1973

Recent advances in antenna synthesis.

A technique for the synthesis of planar aperture antennas has been developed. It applies equally well to continuous or array type apertures. Patterns with shaped main beams and complex sidelobe structures can be synthesized. The method involves applying corrections iteratively and converging toward the desired pattern. The iteration process terminates when the synthesized pattern approximates the desired pattern to within a specified tolerance. A computer program has been written to perform all calculations. The source distribution which is required to produce the synthesized pattern is provided as output. The method is such that patterns requiring complex source distributions will not be synthesized (such as superdirective patterns).

Stutzman, W. L.↗
NASA NTRS1973

The detection of 'intermediate' size magnetic anomalies in Cosmos 49 and OGO 2, 4, 6 data.

Benkova, Dolginov and Simonenko have recently reported the presence of intermediate size magnetic anomalies from Cosmos 49 data and hypothesized a crustal and/or upper mantle origin for these. We have examined the spherical harmonic models of the internal potential function, based on the OGO 2, 4 and 6 data and verified the locations and amplitudes of those anomalies with wavelengths of approximately 4000 km. The patterns of delta-F so computed were then compared with the IZMIRAN maps and also were analyzed statistically, in both the spatial and frequency domains, using residuals computed from the raw Cosmos 49 data. The two sets of data were thus derived from completely independent sets of observations and field references. The two patterns are shown to agree very well over the whole earth surface up to the 50 deg latitude limit of Cosmos 49.

Regan, R. D.↗
NASA NTRS1974

Steady incompressible potential flow around lifting bodies immersed in a fluid

The refinement was investigated of a method for evaluating the pressure distribution on a body surface of arbitrary shape in incompressible flow. The solution was obtained in terms of the velocity potential, through numerical approximations which require the use of a high speed digital computer. The box method and the modal method are described in detail, and were applied to a very thin, rectangular wing in incompressible, steady flow. The box method is found to be more practical as it is applicable to more general geometries (the modal method requires a new set of functions for each geometry), and requires less computer time (fifty percent of that required by the modal method for the same problem).

Chiuchiolo, E. A.↗
NASA NTRS1975

A numerical method for solving the Navier-Stokes equations with application to shock-boundary layer interactions

A numerical method for solving the compressible form of the unsteady Navier-Stokes equations is described. This method was originally presented in 1970 and has since been modified during the development of computer programs at Ames for implementing models that account for the effects of turbulence in shock-induced separated flows. Although this paper does not describe the turbulence models themselves, a complete description of the basic numerical method is given with emphasis on the choice of a computational mesh for high Reynolds number flows, finite-difference approximations for mixed partial derivatives, extension of the Courant-Friedrichs-Lewy stability condition for viscous flows, mesh boundary conditions, and numerical smoothing for strong shock-wave calculations.

Maccormack, R. W.↗
NASA NTRS1975

On the abundance of NO2 in the Martian atmosphere

Spectra of Mars and the moon in the spectral region from 4000 to 5000 A were recorded on October 15, 1973. The effective resolution was approximately 4 A. A ratio spectrum (Mars/Moon) was obtained by computer. No absorption features could be detected in the considered region of the Martian spectrum. An upper limit for the total column density of nitrogen dioxide on Mars was derived. It appears on the basis of the investigation that the upper limit reported by Marshall (1964) for the nitrogen dioxide abundance in the Martian atmosphere is completely valid.

Owen, T.↗
NASA NTRS1979

Formulation of aerodynamic prediction techniques for hypersonic configuration design

An investigation of approximate theoretical techniques for predicting aerodynamic characteristics and surface pressures for relatively slender vehicles at moderate hypersonic speeds was performed. Emphasis was placed on approaches that would be responsive to preliminary configuration design level of effort. Supersonic second order potential theory was examined in detail to meet this objective. Shock layer integral techniques were considered as an alternative means of predicting gross aerodynamic characteristics. Several numerical pilot codes were developed for simple three dimensional geometries to evaluate the capability of the approximate equations of motion considered. Results from the second order computations indicated good agreement with higher order solutions and experimental results for a variety of wing like shapes and values of the hypersonic similarity parameter M delta approaching one.

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