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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 1,135 records · Page 63
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Colloids exposed to random potential energy landscapes: From particle number density to particle-potential and particle-particle interactions

Colloidal particles were exposed to a random potential energy landscape that has been created optically via a speckle pattern. The mean particle density as well as the potential roughness, i.e., the disorder strength, were varied. The local probability density of the particles as well as its main characteristics were determined. For the first time, the disorder-averaged pair density correlation function g{sup (1)}(r) and an analogue of the Edwards-Anderson order parameter g{sup (2)}(r), which quantifies the correlation of the mean local density among disorder realisations, were measured experimentally and shown to be consistent with replica liquid state theory results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

EVOLUTION OF THE CROSS-CORRELATION AND TIME LAG OF 4U 1735-44 ALONG THE BRANCHES

We analyze the cross-correlation function between the soft and hard X-rays of atoll source 4U 1735-44 with RXTE data, and find anti-correlated soft and hard time lags of about a hecto-second. In the island state, the observations do not show any obvious correlations, and most observations of the banana branch show a positive correlation. However, anti-correlations are detected in the upper banana branch. These results are different from those of Z-sources (Cyg X-2, GX 5-1), where anti-correlations are detected in the horizontal branch and upper normal branch. In this case, the lag timescales of both this atoll and Z-sources are found to be similar, at a magnitude of several tens to hundreds of seconds. As a comparison, it is noted that anti-correlated lags lasting thousands of seconds have been reported from several black hole candidates in their intermediate states. In addition, for an observation containing four segments that show positive or anti-correlation, we analyze the spectral evolution with the hybrid model. In the observation, the anti-correlation is detected at the highest flux. The fitting results show that the Comptonized component is not the lowest at the highest flux, which suggests that the anti-correlation corresponds to the transition between the soft and hard states. Finally, we compare the corresponding results of atoll source 4U 1735-44 with those observed in Z-sources and black hole candidates, and the possible origins of the anti-correlated time lags are discussed.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

How Well Does Kohn–Sham Regularizer Work for Weakly Correlated Systems?

Kohn–Sham regularizer (KSR) is a differentiable machine learning approach to finding the exchange-correlation functional in Kohn–Sham density functional theory that works for strongly correlated systems. Here we test KSR for a weak correlation. We propose spin-adapted KSR (sKSR) with trainable local, semilocal, and nonlocal approximations found by minimizing density and total energy loss. We assess the atoms-to-molecules generalizability by training on one-dimensional (1D) H, He, Li, Be, and Be 2+ and testing on 1D hydrogen chains, LiH, BeH 2 , and helium hydride complexes. The generalization error from our semilocal approximation is comparable to other differentiable approaches, but our nonlocal functional outperforms any existing machine learning functionals, predicting ground-state energies of test systems with a mean absolute error of 2.7 mH.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Phase separation in antisymmetric films: A molecular dynamics study

We have used molecular dynamics (MD) simulations to study phase-separation kinetics in a binary fluid mixture (AB) confined in an antisymmetric thin film. One surface of the film (located at z = 0) attracts the A-atoms, and the other surface (located at z = D) attracts the B-atoms. We study the kinetic processes which lead to the formation of equilibrium morphologies subsequent to a deep quench below the miscibility gap. In the initial stages, one observes the formation of a layered structure, consisting of an A-rich layer followed by a B-rich layer at z = 0; and an analogous structure at z = D. This multi-layered morphology is time-dependent and propagates into the bulk, though it may break up into a laterally inhomogeneous structure at a later stage. We characterize the evolution morphologies via laterally averaged order parameter profiles; the growth laws for wetting-layer kinetics and layer-wise length scales; and the scaling properties of layer-wise correlation functions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Correlations between multiplicity and transverse momentum in pp, pPb, and Pb–Pb collisions at LHC energies in the dipole-based Monte Carlo string fusion model

Correlations between the multiplicity and transverse momentum in pp, pPb, and Pb–Pb collisions at LHC energies are studied in the framework of the string–parton Monte Carlo model in which elementary collisions are implemented as interactions of color dipoles. The contribution of different mechanisms to the 〈p{sub T}〉{sub N{sub c{sub h}}}−N{sub ch} correlation function is analyzed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1966

Correlation velocities.

Coefficients of Taylor expansion of correlation function in various velocities defined to describe space-time behavior

VELOCITY MEASUREMENT↗
DOE OSTI2012

The electronic and optical properties of warm dense nitrous oxide using quantum molecular dynamics simulations

First-principles molecular-dynamics simulations based on density-functional theory have been used to study the electronic and optical properties of fluid nitrous oxide under extreme conditions. Systematic descriptions of pair-correlation function, atomic structure, and the charge density distribution are used to investigate the dissociation of fluid nitrous oxide. The electrical and optical properties are derived from the Kubo-Greenwood formula. It is found that the nonmetal-metal transition for fluid nitrous oxide can be directly associated to the dissociation and has significant influence on the optical properties of the fluid.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Optically induced transport through semiconductor-based molecular electronics

A tight binding model is used to investigate photoinduced tunneling current through a molecular bridge coupled to two semiconductor electrodes. A quantum master equation is developed within a non-Markovian theory based on second-order perturbation theory with respect to the molecule-semiconductor electrode coupling. The spectral functions are generated using a one dimensional alternating bond model, and the coupling between the molecule and the electrodes is expressed through a corresponding correlation function. Since the molecular bridge orbitals are inside the bandgap between the conduction and valence bands, charge carrier tunneling is inhibited in the dark. Subject to the dipole interaction with the laser field, virtual molecular states are generated via the absorption and emission of photons, and new tunneling channels open. Interesting phenomena arising from memory are noted. Such a phenomenon could serve as a switch.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1988

Determination of design and operation parameters for upper atmospheric research instrumentation to yield optimum resolution with deconvolution, appendix 2

This thesis reviews the technique established to clear channels in the Power Spectral Estimate by applying linear combinations of well known window functions to the autocorrelation function. The need for windowing the auto correlation function is due to the fact that the true auto correlation is not generally used to obtain the Power Spectral Estimate. When applied, the windows serve to reduce the effect that modifies the auto correlation by truncating the data and possibly the autocorrelation has on the Power Spectral Estimate. It has been shown in previous work that a single channel has been cleared, allowing for the detection of a small peak in the presence of a large peak in the Power Spectral Estimate. The utility of this method is dependent on the robustness of it on different input situations. We extend the analysis in this paper, to include clearing up to three channels. We examine the relative positions of the spikes to each other and also the effect of taking different percentages of lags of the auto correlation in the Power Spectral Estimate. This method could have application wherever the Power Spectrum is used. An example of this is beam forming for source location, where a small target can be located next to a large target. Other possibilities extend into seismic data processing. As the method becomes more automated other applications may present themselves.

Ioup, George E.↗
DOE OSTI2017

Performance of density functionals for modeling vapor liquid equilibria of CO 2 and SO 2

Vapor liquid equilibria (VLE) and condensed phase properties of carbon dioxide and sulfur dioxide are calculated using first principles Monte Carlo (FPMC) simulations to assess the performance of several density functionals, notably PBE-D3, BLYP-D3,PBE0-D3, M062X-D3, and rVV10. GGA functionals were used to compute complete vapor liquid coexistence curves (VLCCs) to estimate critical properties, while the hybrid and nonlocal vander Waals functionals were used only for computing density at a single state point due to the high computational cost. Our results show that the BLYP-D3 functional performs well in predicting VLE properties for both molecules when compared with other functionals. In the liquid phase, pair correlation functions reveal that there is not a significant difference in the location of the peak for the first solvation shell while the peak heights are different for different functionals. Altogether, theBLYP-D3 functional is a good choice for modeling VLE of acidic gases with significant environmental implications such as CO 2 and SO 2 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Projected Commutator DIIS Method for Accelerating Hybrid Functional Electronic Structure Calculations

The commutator direct inversion of the iterative subspace (commutator DIIS or C-DIIS) method developed by Pulay is an efficient and the most widely used scheme in quantum chemistry to accelerate the convergence of self-consistent field (SCF) iterations in Hartree–Fock theory and Kohn–Sham density functional theory. The C-DIIS method requires the explicit storage of the density matrix, the Fock matrix, and the commutator matrix. Hence, the method can only be used for systems with a relatively small basis set, such as the Gaussian basis set. We develop a new method that enables the C-DIIS method to be efficiently employed in electronic structure calculations with a large basis set such as planewaves for the first time. The key ingredient is the projection of both the density matrix and the commutator matrix to an auxiliary matrix called the gauge-fixing matrix. The resulting projected commutator-DIIS method (PC-DIIS) only operates on matrices of the same dimension as that consists of Kohn–Sham orbitals. The cost of the method is comparable to that of standard charge mixing schemes used in large basis set calculations. The PC-DIIS method is gauge-invariant, which guarantees that its performance is invariant with respect to any unitary transformation of the Kohn–Sham orbitals. We demonstrate that the PC-DIIS method can be viewed as an extension of an iterative eigensolver for nonlinear problems. We use the PC-DIIS method for accelerating Kohn–Sham density functional theory calculations with hybrid exchange–correlation functionals, and demonstrate its superior performance compared to the commonly used nested two-level SCF iteration procedure. Furthermore, we demonstrate that in the context of ab initio molecular dynamics (MD) simulation with hybrid functionals one can extrapolate the gauge-fixing matrix to achieve the goal of extrapolating the entire density matrix implicitly along the MD trajectory. Here, numerical results indicate that the new method significantly reduces the number of SCF iterations per MD step, compared to the commonly used strategy of extrapolating the electron density.

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

Electronic Energies Are Not Enough: An Ion Mobility-Aided, Quantum Chemical Benchmark Analysis of H + GPGG Conformers

Peptides and proteins exist not as single, lowest energy structures but as ensembles of states separated by small barriers. In order to study these species we must be able to correctly identify their gas phase conformational distributions, and ion mobility spectrometry (IMS) has arisen as an experimental method for assessing the gas phase energetics of flexible peptides. Here, we present a thorough exploration and benchmarking of the low energy conformers of the small, hairpin peptide H+ GPGG with the aid of ion mobility spectrometry against a wide swath of density functionals (35 dispersion-corrected and uncorrected functionals represented by 21 unique exchange–correlation functionals) and wave function theory methods (15 total levels of theory). The three experimentally resolved IMS peaks were found to correspond to three distinct pairs of conformers, each pair composed of species differing only by the chair or boat configuration of the proline. Two of the H+ GPGG conformer pairs possess a cis configuration about the Pro–Gly1 peptide bond while the other adopts a trans configuration. While the experimental spectrum reports a higher intensity for the cis-1 conformer than the trans conformer, 13 WFT levels of theory, including a complete basis set CCSD(T) extrapolation, obtain trans to be favored in terms of the electronic energy. This same effect is seen in 14 of the 18 dispersion-corrected density functionals studied, whereas the remaining 17 functionals show more variety. Only when Gibbs free energies are considered do the WFT methods and dispersion-corrected functionals reflect the experimental distribution. CAM-B3LYP-D3BJ emerges as the best-performing density functional, matching the experimental distribution and the CCSD(T)/CBS relative energies within 6%. Further analysis reveals the trans conformer to be favored electronically, but entropically disfavored, leading to the experimental preference of the cis-1 conformer. Furthermore, these results highlight the danger in considering only the electronic energies, which is common practice in electronic structure theory predictions of conformational energy distributions. Additionally, the effects of temperature and scaling of the frequencies used in obtaining the Gibbs free energies are explored.

Energy↗
DOE OSTI2022

Effects of Selenium Doping in Zinc Telluride from First Principles

We report point defects and compensation in zinc telluride have been subjects of study for several decades due to the compound’s scientific/technological applications. Despite this, there remains some disagreement in the literature as to the fine details of its defect chemistry. Recently, it has also come under renewed interest due to the emerging Cd( 1–x )Zn x Te( 1–y )Se y material family, used in nuclear radiation detector applications. In this article, we use state-of-the-art computational tools to re-examine the native defect chemistry of ZnTe and explore how it changes upon addition of selenium using density functional theory with screened hybrid exchange–correlation functionals, thermochemical models of the equilibration environment, and statistical mechanics models of the point defect ensemble.

II-VI semiconductors↗
DOE OSTI2015

Machine learning predictions of molecular properties: Accurate many-body potentials and nonlocality in chemical space

Simultaneously accurate and efficient prediction of molecular properties throughout chemical compound space is a critical ingredient toward rational compound design in chemical and pharmaceutical industries. Aiming toward this goal, we develop and apply a systematic hierarchy of efficient empirical methods to estimate atomization and total energies of molecules. These methods range from a simple sum over atoms, to addition of bond energies, to pairwise interatomic force fields, reaching to the more sophisticated machine learning approaches that are capable of describing collective interactions between many atoms or bonds. In the case of equilibrium molecular geometries, even simple pairwise force fields demonstrate prediction accuracy comparable to benchmark energies calculated using density functional theory with hybrid exchange-correlation functionals; however, accounting for the collective many-body interactions proves to be essential for approaching the “holy grail” of chemical accuracy of 1 kcal/mol for both equilibrium and out-of-equilibrium geometries. This remarkable accuracy is achieved by a vectorized representation of molecules (so-called Bag of Bonds model) that exhibits strong nonlocality in chemical space. The same representation allows us to predict accurate electronic properties of molecules, such as their polarizability and molecular frontier orbital energies.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2014

Quantum diffusion with drift and the Einstein relation. II

This paper is a companion to Paper I [W. De Roeck, J. Fröhlich, and K. Schnelli, “Quantum diffusion with drift and the Einstein relation. I,” J. Math. Phys. 55, 075206 (2014)]. The purpose of this paper is to describe and prove a certain number of technical results used in Paper I, but not proven there. Both papers concern long-time properties (diffusion, drift) of the motion of a driven quantum particle coupled to an array of thermal reservoirs. The main technical results derived in the present paper are: (1) an asymptotic perturbation theory applicable for small driving force, and (2) the construction of time-dependent correlation functions of particle observables.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Toward tailorable surfaces: A combined theoretical and experimental study of lanthanum niobate layered perovskites

A comprehensive theoretical investigation of the MLaNb{sub 2}O{sub 7} (M = H, Li, Na, K, Rb, and Cs) series of ion-exchangeable layered perovskite is presented. These perovskites are in particular interesting in view of their potential applications as inorganic supports for the design of new hybrid inorganic-organic proton conductors. In particular, their structural and electronic properties have been investigated by periodic calculations in the framework of Density Functional Theory, using different exchange-correlation functionals. A general very good agreement with the available experimental (XRD, NPD, and EXAFS) data has been found. The structure of the protonated HLaNb{sub 2}O{sub 7} form has also been further clarified and a new tetragonal space group is proposed for this compound, better reproducing the experimental cell parameters and yielding to a more realistic picture of the system. The electronic investigation highlighted that all the compounds considered are very similar to each other and that the interaction between interlayer cations and perovskite slabs is purely ionic, except for the proton that is, instead, covalently bound.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗