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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 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Nonlinear inductive response of pinned superconducting vortices in artificial pinning sites

Using the time dependent Ginzburg-Landau equations, we simulate the inductive responses of a variety of thin-film systems containing patterned antidots with different sizes and shapes. The results for all shapes show that the kinetic inductance diverges as the applied current approaches a critical current that is below the BCS depairing current. In conclusion, exploiting the similarity of the observed current-voltage behavior to that of Josephson junctions, we obtain an empirical equation that well fits the inductivity curve as a function of the applied current.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Crystal-field Hamiltonian and anisotropy in KErSe 2 and CsErSe 2

We use neutron scattering and bulk property measurements to determine the single-ion crystal-field Hamiltonians of delafossites KErSe 2 and CsErSe 2 . These two systems contain planar equilateral triangular Er lattices arranged in two stacking variants: rhombohedral (for K) or hexagonal (Cs). Our analysis shows that regardless of the stacking order both compounds exhibit an easy-plane ground-state doublet with large J z =1/2 terms and the potential for significant quantum effects, making them candidates for quantum-spin-liquid or other exotic ground states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Exchange-correlation functional challenges in modeling quaternary chalcogenides

The development of next-generation quaternary chalcogenides, such as Cu2ZnSnS4 (CZTS) and Cu2ZnGeS4 (CZGS), for solar energy and thermoelectric applications hinges upon both careful experimentation and accurate quantum mechanical modeling. To address the latter, many have turned to density functional theory (DFT), which offers several choices for the approximate treatment of electron exchange and correlation (XC). Popular XC functionals include the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA) and the recently developed strongly constrained and appropriately normed (SCAN) meta-GGA. Extensions of DFT functionals, such as adding a Hubbard U correction and introducing a fraction of the Fock exchange (hybrid functionals), have been used widely to model systems containing 3d metal ions. However, no studies yet have compared comprehensively PBE(+U) and SCAN(+U) in the quality of their predictions of the bulk and defect thermodynamics of quaternary chalcogenides, which play a critical role in device fabrication and performance. Hence, here we calculate the (i) 0 K formation energies of bulk Ge compounds and (ii) neutral defect formation energies including charge-balanced (e.g., CuZn + ZnCu) and charge-imbalanced (e.g., CuSn) combinations of antisites and vacancies in CZTS and CZGS using the PBE, PBE +U, SCAN, SCAN +U, and the hybrid Heyd-Scuseria-Ernzerhof XC frameworks. We find that the formation energies of charge-imbalanced defects are more sensitive to the choice of the XC functional than those of charge-balanced defects, which can be explained by the differences in the extent of penalization of defect-generated delocalized electrons/holes by PBE, PBE +U, SCAN, and SCAN +U. Additionally, our results show that SCAN systematically underbinds Ge-containing compounds, thus highlighting the need for even further improvement of XC functionals. Based on our findings, we recommend the use of SCAN for modeling quaternary chalcogenides because its errors are systematic, and it has the firmest theoretical underpinning. Our work provides guidance for future modeling of quaternary chalcogenides.

14 SOLAR ENERGY↗
DOE OSTI2017

Partonic structure of neutral pseudoscalars via two photon transition form factors

Here, the γγ* → η c,b transition form factors are computed using a continuum approach to the two valence-body bound-state problem in relativistic quantum field theory, and thereby unified with equivalent calculations of electromagnetic pion elastic and transition form factors. The resulting γγ* → η c form factor, G ηc (Q 2 ), is consistent with available data; significantly, at accessible momentum transfers, Q 2 G ηc (Q 2 ) lies well below its conformal limit. These observations confirm that the leading-twist parton distribution amplitudes of heavy-heavy bound states are compressed relative to the conformal limit. A clear understanding of the distribution of valence quarks within mesons thus emerges, a picture which connects Goldstone modes, built from the lightest quarks in nature, with systems containing the heaviest valence quarks that can now be studied experimentally, and highlights basic facts about manifestations of mass within the Standard Model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Near-Field Radiative Heat Transfer Eigenmodes

The near-field electromagnetic interaction between nanoscale objects produces enhanced radiative heat transfer that can greatly surpass the limits established by far-field blackbody radiation. Here, we present a theoretical framework to describe the temporal dynamics of the radiative heat transfer in ensembles of nanostructures, which is based on the use of an eigenmode expansion of the equations that govern this process. Using this formalism, we identify the fundamental principles that determine the thermalization of collections of nanostructures, revealing general but often unintuitive dynamics. Overall, our results provide an elegant and precise approach to efficiently analyze the temporal dynamics of the near-field radiative heat transfer in systems containing a large number of nanoparticles.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Oxygen K -edge X-ray absorption spectra of liquids with minimization of window contamination

We report oxygen K-edge X-ray absorption spectroscopy is used routinely to study a range of solid materials. However, liquid samples are studied less frequently at the oxygen K-edge due to the combined challenges of high-vacuum conditions and oxygen contamination of window materials. A modular sample holder design with a twist-seal sample containment system that provides a simple method to encapsulate liquid samples under high-vacuum conditions is presented. This work shows that pure silicon nitride windows have lower oxygen contamination than both diamond- and silicon-rich nitride windows, that the levels of oxygen contamination are related to the age of the windows, and provides a protocol for minimizing the background oxygen contamination. Acid-washed 100 nm-thick silicon nitride windows were found to give good quality oxygen K-edge data on dilute liquid samples.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Development of a Host-Based Intrusion Detection and Control Device for Industrial Field Control Devices

Industrial control systems contain a multitude of devices deployed into the field to observe and control a physical process. Currently, most of these devices lack common host-based cybersecurity features, which can lead them to be seen as vulnerable targets. The Cymbiote device was developed to address this problem by examining multiple streams of data to determine what might indicate a potential threat, and to evaluate and execute appropriate response actions. This paper discusses the evolution of the Cymbiote device in response to evaluation and testing done on real-world hardware. Experimental results are discussed, as are the new developments that have been made to the device in response to the findings. In addition, we describe future research directions for this approach along with the experimental setup changes in response to the requirements for statistical rigor.

Rice, Theora R.↗
DOE OSTI2018

Reduced-Order Aggregate Model for Parallel-Connected Single-Phase Inverters

This paper outlines a reduced-order aggregate dynamical model for parallel-connected single-phase grid-connected inverters. For each inverter, we place no restrictions on the converter topology and merely assume that the ac-side switch-averaged voltage can be controlled via pulsewidth modulation. The ac output of each inverter interfaces through an LCL filter to the grid. The closed-loop system contains a phase locked loop for grid synchronization, and real- and reactive-power control are realized with inner and outer PI current- and power-control loops. We derive a necessary and sufficient set of parametric relationships to ensure that a reduced-order aggregated state-space model for an arbitrary number of such paralleled inverters has the same model order and structure as any single inverter. We also present reduced-order models for the settings where the real- and reactive-power setpoints are different and where the inverters have different power ratings. We anticipate the proposed model being useful in analyzing the dynamics of large collections of parallel-connected inverters with minimal computational complexity. The aggregate model is validated against measurements obtained from a multi-inverter experimental setup consisting of three 750-VA paralleled grid-connected inverters, hence establishing robustness of the analytical result to parametric variations seen in practice.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2018

Influence of the Diagonal and Off-Diagonal Electron–Phonon Interactions on the Formation of Local Polarons and Their Band Structure in Materials with Strong Electron Correlations

For systems with strong electron correlations and strong electron–phonon interaction, we analyze the electron–phonon interaction in local variables. The effects of the mutual influence of electron–electron and electron–phonon interactions that determine the structure of local Hubbard polarons are described. Using a system containing copper–oxygen layers as an example, we consider the competition between the diagonal and off-diagonal interactions of electrons with the breathing mode as the polaron band structure is formed within a corrected formulation of the polaron version of the generalized tight-binding method. The band structure of Hubbard polarons is shown to depend strongly on the temperature due to the excitation of Franck–Condon resonances. For an undoped La{sub 2}CuO{sub 4} compound we have described the evolution of the band structure and the spectral function from the hole dispersion in an antiferromagnetic insulator at low temperatures with the valence band maximum at point (π/2, π/2) to the spectrum with the maximum at point (π, π) typical for the paramagnetic phase. The polaron line width at the valence band top and its temperature dependence agree qualitatively with angle-resolved photoemission spectroscopy for undoped cuprates.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Cylindrical Damped Solitary Propagation in Superthermal Plasmas

Wave properties of damped solitons in a collisional unmagnetized four-components dusty fluid plasma system contains superthermal distributed electrons, mobile ions, and negative-positive dusty grains have been examined. To study dissipative DIA mode properties, a reductive perturbation (RP) analysis is used under convenient geometrical coordinate transformation, three-dimensional damped Kadomtsev–Petviashvili (3D-CDKP) equation in cylindrical coordinates is obtained. Effects of collisional parameters on damped soliton pulse structures are studied. More specifically, the impact of axial, radial, and polar coordinates with the time on solitary propagation are examined. This investigation may be viable in plasma of the Earth’s mesosphere.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Relativistic Effects in Light Nuclei and Nuclear Reactions

A brief review of the results obtained in the description of nuclear reactions in systems containing up to four nucleons in the approach based on the Faddeev equations is given. The methods for consideration of relativistic effects and their influence on observables are discussed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Characteristics of Electronegative Plasma Sheath with q-Nonextensive Electron Distribution

The characteristics of sheath in a plasma system containing q-nonextensive electrons, cold fluid ions, and Boltzmann-distributed negative ions are investigated. A modified Bohm sheath criterion is derived by using the Sagdeev pseudopotential technique. It is found that the proposed Bohm velocity depends on the degree of nonextensivity (q), negative ion temperature to nonextensive electron temperature ratio (σ), and negative ion density (B). Using the modified Bohm sheath criterion, the sheath characteristics, such as the spatial distribution of the potential, positive ion velocity, and density profile, have been numerically investigated, which clearly shows the effect of negative ions, as well as the nonextensive distribution of electrons. It is found that, as the nonextensivity parameter and the electronegativity increases, the electrostatic sheath potential increases sharply and the sheath width decreases.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Task-based Parallel Computation of the Density Matrix in Quantum-based Molecular Dynamics using Graph Partitioning

Quantum-based molecular dynamics (QMD) is a highly accurate and transferable method for material science simulations. However, the time scales and system sizes accessible to QMD are typically limited to picoseconds and a few hundred atoms. These constraints arise due to expensive self-consistent ground-state electronic structure calculations that can often scale cubically with the number of atoms. Linearly scaling methods depend on computing the density matrix P from the Hamiltonian matrix H by exploiting the sparsity in both matrices. The second-order spectral projection (SP2) algorithm is an O(N) algorithm that computes P with a sequence of 40 - 50 matrix-matrix multiplications. In this paper, we present task-based implementations of a recently developed data-parallel graph-based approach to the SP2 algorithm, G-SP2. We represent the density matrix P as an undirected graph and use graph partitioning techniques to divide the computation into smaller independent tasks. The partitions thus obtained are generally not of equal size and give rise to undesirable load imbalances in standard MPI-based implementations. This load-balancing challenge can be mitigated by dynamically scheduling parallel computations at runtime using task-based programming models. We develop task-based implementations of the data-parallel G-SP2 algorithm using both Intel's Concurrent Collections (CnC) as well as the Charm++ programming model and evaluate these implementations for future use. Scaling and performance results of our implementations are investigated for representative segments of QMD simulations for solvated protein systems containing more than 10,000 atoms.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Enhancing Adaptive Physics Refinement Simulations Through the Addition of Realistic Red Blood Cell Counts

Simulations of cancer cell transport require accurately modeling mm-scale and longer trajectories through a circulatory system containing trillions of deformable red blood cells, whose intercellular interactions require submicron fidelity. Using a hybrid CPU-GPU approach, we extend the advanced physics refinement (APR) method to couple a finely-resolved region of explicitly-modeled red blood cells to a coarsely-resolved bulk fluid domain. We further develop algorithms that: capture the dynamics at the interface of differing viscosities, maintain hematocrit within the cell-filled volume, and move the finely-resolved region and encapsulated cells while tracking an individual cancer cell. Comparison to a fully-resolved fluid-structure interaction model is presented for verification. Finally, we use the advanced APR method to simulate cancer cell transport over a mm-scale distance while maintaining a local region of RBCs, using a fraction of the computational power required to run a fully-resolved model.

Roychowdhury, Sayan↗
DOE OSTI2019

Understanding the Impact of a Nonafluorinated Ether-Based Electrolyte on Li-S Battery

The impact of the electrolyte solvation structure on the performance of Li-S battery was investigated using an electrolyte system containing various solvent ratios of DOL and a nonafluorinated ether: 1,1,2,2-tetrafluoroethyl-2,2,3,3,3-pentafluoropropyl ether (TPE). The cell testing results indicate that increasing the TPE ratio led to both a higher discharge capacity and a higher Coulombic efficiency. The Li electrodes from the Li/Li symmetric cells showed that the one in higher TPE-content electrolyte has a smoother and more continuous SEI layer. AIMD simulation revealed the solvation structure of DOL/TPE - lithium polysulfide changes when the TPE concentration increases, which dictates the lithium polysulfide solubility in such electrolyte. These results shed light on the underpinned mechanism of the improved Coulombic efficiency and cycling performance of the Li-S cell.

25 ENERGY STORAGE↗
DOE OSTI2018

KinBot

KinBot 2.0 searches for chemical reaction pathways for gas-phase systems containing C, H, and O atoms. It determines the structure of key intermediates and products, characterizes their molecular structure and related properties, and creates an output that can be conveniently used to calculate rate coefficients by other codes.

Zador, Judit↗
DOE OSTI2021

SARS-CoV2 Protein-Ligand Simulation Dataset: Layer 1 (Simulation Initial Conditions and Parameters)

A set of 24 protein structures/complexes from the SARS CoV-2 proteome and inputs prepared for simulation using the CHARMM36m forcefield in PDB and gromacs formats. Each system contains a pdb and gromacs top and related input files necessary for running a temperature replica-exchange simulation. In addition, we also include: charmm PSF files (generated from the gromacs topology), a list of temperatures at which replica-exchange simulations were done (tempRamp), example gromacs run input mdp files, and initial minimized structures where available (minimized.pdb).

60 APPLIED LIFE SCIENCES↗