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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 1,009 records · Page 56
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Adapting SAFT-γ perturbation theory to site-based molecular dynamics simulation. III. Molecules with partial charges at bulk phases, confined geometries and interfaces

In Paper I [A. F. Ghobadi and J. R. Elliott, J. Chem. Phys. 139(23), 234104 (2013)], we showed that how a third-order Weeks–Chandler–Anderson (WCA) Thermodynamic Perturbation Theory and molecular simulation can be integrated to characterize the repulsive and dispersive contributions to the Helmholtz free energy for realistic molecular conformations. To this end, we focused on n-alkanes to develop a theory for fused and soft chains. In Paper II [A. F. Ghobadi and J. R. Elliott, J. Chem. Phys. 141(2), 024708 (2014)], we adapted the classical Density Functional Theory and studied the microstructure of the realistic molecular fluids in confined geometries and vapor-liquid interfaces. We demonstrated that a detailed consistency between molecular simulation and theory can be achieved for both bulk and inhomogeneous phases. In this paper, we extend the methodology to molecules with partial charges such as carbon dioxide, water, 1-alkanols, nitriles, and ethers. We show that the electrostatic interactions can be captured via an effective association potential in the framework of Statistical Associating Fluid Theory (SAFT). Implementation of the resulting association contribution in assessing the properties of these molecules at confined geometries and interfaces presents satisfactory agreement with molecular simulation and experimental data. For example, the predicted surface tension deviates less than 4% comparing to full potential simulations. Also, the theory, referred to as SAFT-γ WCA, is able to reproduce the specific orientation of hydrophilic head and hydrophobic tail of 1-alkanols at the vapor-liquid interface of water.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Formation of the dopant-oxygen vacancy complexes and its influence on the photoluminescence emissions in Gd-doped HfO{sub 2}

Rare earth doping is widely used to improve the desired properties of high-k dielectric oxides. However, whether rare earth doping can suppress the formation of oxygen vacancies is still debated. By using the first-principles calculations with the generalized gradient approximation and more advanced hybrid functional, we have investigated the structural and electronic properties of the dopant-oxygen vacancy complexes in Gd-doped HfO{sub 2}. Our calculations indicate that the Gd dopants interacting with oxygen vacancies can substantially shift up the V{sub O} energy states towards the conduction band edge. This together with other effects, such as capturing the localized electrons at the oxygen vacancy by Gd dopants and suppressing the randomicity of oxygen vacancy formation, improves the reliability of the devices made from Gd-doped HfO{sub 2}. Based on our calculated results, we have presented an explanation for the experimentally observed decrease of the V{sub O}-related photoluminescence intensities upon Gd doping in HfO{sub 2}.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Vibronic coupling in asymmetric bichromophores: Theory and application to diphenylmethane-d{sub 5}

A theoretical model based on Fulton and Gouterman dimer Hamiltonian [J. Chem. Phys. 35, 1059 (1961)] is used to understand the jet cooled spectra of partly deuterated diphenylmethane (DPM-d{sub 5}), reported in adjoining paper by Zwier and co-workers [“Vibronic coupling in asymmetric bichromophores: Experimental investigation of diphenylmethane-d5,” J. Chem. Phys. 141, 064316 (2014)]. The model is extended to include multiple vibrational modes, vibrational asymmetries between the monomers, and inter-monomer modes. Time dependent density functional theory and equation of motion coupled cluster electronic structure calculations are used to obtain parameters for the model Hamiltonian. The monomer units for DPM-d{sub 5} are toluene and partially deuterated toluene-d{sub 5}. The comparisons of modeled and experimental spectra show that the model captures the vibronic effects on a multitude of observables, including anomalously intense vibrational states, transition dipole moment directions, and localization/delocalization phenomena of both the vibronic and electronic wavefunctions. Following the success of the model, a qualitative picture of vibronic coupling in DPM-d{sub 5} is built using only three active vibrations. This illustrates the ability of the model to not just qualitatively predict but also phenomenologically explain the vibronic effects observed in spectra of complex bichromophores.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Nanoscale determinant to brighten up GaN:Eu red light-emitting diode: Local potential of Eu-defect complexes

Emission sites in GaN:Eu red light-emitting diodes (LEDs) were investigated using a new spectroscopy technique, namely, site-selective pulse-driven emission spectroscopy (PDES). The PDES, in which the emission intensity of a pulse-driven LED is recorded with respect to the pulse frequency, revealed the charge-trapping dynamics of the Eu emission sites. We found that a determinant of the emission intensity of the sites was not their relative abundance, but rather the spatial extent of the local potential, which determines the effectiveness of the capture of injection charges. Minor sites with wider potentials enhanced the emission intensity of the LED, resulting in emission spectra that differ from those obtained using the photoluminescence of a GaN:Eu thin film. The potential curve is determined by the atomic structure of the complexes, which consist of a Eu dopant and nearby defects in the GaN host. The extent was characterized by a parameter, namely, cutoff frequency, and the emission sites with the wider and narrower potentials in the GaN:Eu LED were found to have cutoff frequencies of 400 kHz and 3 MHz, respectively. The cutoff frequency of 3 MHz was found to be the upper limit for emission sites in the LED. The emission site with the wider potential is useful for slower devices such as light fixtures, while the site with the narrower potential is useful for faster devices such as opto-isolators.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Simulation of ion beam injection and extraction in an EBIS

An example simulation of Au+ charge breeding using FAR-TECH’s integrated EBIS (electron beam ion source) modeling toolset is presented with the emphasis on ion beam injection and extraction. The trajectories of injected ions are calculated with PBGUNS (particle beam gun simulation) self-consistently by including the space charges from both ions and electrons. The ion beam, starting with initial conditions within the 100% acceptance of the electron beam, is then tracked by EBIS-PIC (particle-in-cell EBIS simulation code). In the trap, the evolution of the ion charge state distribution is estimated by charge state estimator. The extraction of charge bred ions is simulated with PBGUNS. The simulations of the ion injections show significant ion space charge effects on beam capture efficiency and the ionization efficiency.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Understanding attenuated solvent reorganization energies near electrode interfaces

In this work, we examine the role of image charge effects on the electrostatic potential fluctuations experienced by ionic species in the vicinity of an electrode surface. We combine simulation and theory to quantify these fluctuations and how they vary with distance from the electrode surface. We observe that the potential distribution narrows significantly for species within a few electrolyte screening lengths of the electrode. We attribute this narrowing to the effects of image charge fluctuations originating from the polarization response of the electrode. We show that the physical consequences of these image charge effects can be captured in the context of a simple analytical field theory with anti-symmetric boundary conditions. We contextualize these results by discussing their implications for rates of Marcus-like outer-sphere interfacial electron transfer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Flexible machine-learning interatomic potential for simulating structural disordering behavior of Li 7 La 3 Zr 2 O 12 solid electrolytes

Batteries based on solid-state electrolytes, including Li 7 La 3 Zr 2 O 12 (LLZO), promise improved safety and increased energy density; however, atomic disorder at grain boundaries and phase boundaries can severely deteriorate their performance. Machine-learning (ML) interatomic potentials offer a uniquely compelling solution for simulating chemical processes, rare events, and phase transitions associated with these complex interfaces by mixing high scalability with quantum-level accuracy, provided that they can be trained to properly address atomic disorder. To this end, we report the construction and validation of an ML potential that is specifically designed to simulate crystalline, disordered, and amorphous LLZO systems across a wide range of conditions. The ML model is based on a neural network algorithm and is trained using ab initio data. Performance tests prove that the developed ML potential can predict accurate structural and vibrational characteristics, elastic properties, and Li diffusivity of LLZO comparable to ab initio simulations. As a demonstration of its applicability to larger systems, we show that the potential can correctly capture grain boundary effects on diffusivity, as well as the thermal transition behavior of LLZO. Here these examples show that the ML potential enables simulations of transitions between well-defined and disordered structures with quantum-level accuracy at speeds thousands of times faster than ab initio methods.

25 ENERGY STORAGE↗
DOE OSTI2024

Validation of predictive performance models for supersonic gas-jet nozzles at the Laboratory for Laser Energetics

We present results characterizing the neutral-density distributions produced by the supersonic nozzles used in experiments on the OMEGA-60 and OMEGA-EP laser systems at the University of Rochester’s Laboratory for Laser Energetics (LLE). Axisymmetric Fluent® simulations using LLE nozzle specifications capture the viscous effects, gas expansion, and shock waves that complicate flow predictions for offsets above the nozzle exit. Here, these simulations show good agreement with neutral-density measurements obtained using a four-wave shearing interferometer. An analytical form is given for the plateau length. Fits to simulation data for boundary layer thickness, mean plateau density, and density ramps are given as functions of nozzle offset and nozzle backing pressure for a number of nozzles and gases.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Ten-moment fluid model for low-temperature magnetized plasmas

In this paper, a one-dimensional 10-moment multi-fluid plasma model is developed and applied to low-temperature magnetized plasmas. The 10-moment model solves for six anisotropic pressure terms, in addition to density and three components of fluid momentum, which allows the model to capture finite kinetic effects. The results are benchmarked against a 5-moment model, which assumes that the gas constituents follow a Maxwellian velocity distribution function (VDF), and a particle-in-cell Monte Carlo collision model that allows for arbitrary non-Maxwellian VDFs. The models are compared in a one-dimensional, low-temperature, partially magnetized plasma test case. The 10-moment results accurately reproduce the anisotropic temperature profile in low-temperature magnetized plasmas, where shear gradients exist due to the E×B drift. We discuss the mechanisms by which the anisotropic pressure can be generated in low-temperature magnetized plasmas. In addition, the importance of a self-consistent heat flux closure to the 10-moment model is studied, showing consistency with other models only when the assumptions of the underlying model are met. The 10-moment model allows for study of electron inertia effects and non-Maxwellian VDFs without the need for kinetic methods that are more computationally expensive.

Kuldinow, Derek Amur (ORCID:0000000319730196)↗
DOE OSTI2026

Mathematical modelling of the concave front in the adjacent high explosive detonation problem

This study presents an analysis of the transition-zone in adjacent high explosive (HE) detonation problems which uses a $D, 𝜅, \dot{D}$ relationship, where $D$ is the detonation front-normal velocity, 𝜅 is the detonation front curvature and $\dot{D}$ is the time derivative of detonation front-normal velocity. Our approach extends the traditional $(D, 𝜅)$ model to accurately predict the behaviour of both diverging and converging detonation shock fronts. Our findings affirm that a hyperbolic type of front evolution equation, enhanced with wave acceleration, provides a robust framework for modelling complex shock front dynamics in HE materials. This approach not only captures the natural effects of straightness and boundary slope jumps in the transition-zone but also bridges the gap between mathematical predictions and experimental observations, offering insights into the behaviour of both diverging and converging detonation propagations in a homogeneous HE.

acceleration↗
DOE OSTI2015

THE ROLE OF THE MAGNETOROTATIONAL INSTABILITY IN MASSIVE STARS

The magnetorotational instability (MRI) is key to physics in accretion disks and is widely considered to play some role in massive star core collapse. Models of rotating massive stars naturally develop very strong shear at composition boundaries, a necessary condition for MRI instability, and the MRI is subject to triply diffusive destabilizing effects in radiative regions. We have used the MESA stellar evolution code to compute magnetic effects due to the Spruit-Tayler (ST) mechanism and the MRI, separately and together, in a sample of massive star models. We find that the MRI can be active in the later stages of massive star evolution, leading to mixing effects that are not captured in models that neglect the MRI. The MRI and related magnetorotational effects can move models of given zero-age main sequence mass across ''boundaries'' from degenerate CO cores to degenerate O/Ne/Mg cores and from degenerate O/Ne/Mg cores to iron cores, thus affecting the final evolution and the physics of core collapse. The MRI acting alone can slow the rotation of the inner core in general agreement with the observed ''initial'' rotation rates of pulsars. The MRI analysis suggests that localized fields ∼10{sup 12} G may exist at the boundary of the iron core. With both the ST and MRI mechanisms active in the 20 M {sub ☉} model, we find that the helium shell mixes entirely out into the envelope. Enhanced mixing could yield a population of yellow or even blue supergiant supernova progenitors that would not be standard SN IIP.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

A novel approach for introducing cloud spatial structure into cloud radiative transfer parameterizations

Subgrid-scale variability is one of the main reasons why parameterizations are needed in large-scale models. Although some parameterizations started to address the issue of subgrid variability by introducing a subgrid probability distribution function for relevant quantities, the spatial structure has been typically ignored and thus the subgrid-scale interactions cannot be accounted for physically. Here we present a new statistical-physics-like approach whereby the spatial autocorrelation function can be used to physically capture the net effects of subgrid cloud interaction with radiation. The new approach is able to faithfully reproduce the Monte Carlo 3D simulation results with several orders less computational cost, allowing for more realistic representation of cloud radiation interactions in large-scale models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Chronically underestimated: a reassessment of US heat waves using the extended heat index

Abstract The heat index, or apparent temperature, was never defined for extreme heat and humidity, leading to the widespread adoption of a polynomial extrapolation designed by the United States National Weather Service. Recently, however, the heat index has been extended to all combinations of temperature and humidity, presenting an opportunity to reassess past heat waves. Here, three-hourly temperature and humidity are used to evaluate the extended heat index over the contiguous United States during the years 1984–2020. It is found that the 99.9th percentile of the daily maximum heat index is highest over the Midwest. Identifying and ranking heat waves by the spatially integrated exceedance of that percentile, the Midwest once again stands out as home to the most extreme heat waves, including the top-ranked July 2011 and July 1995 heat waves. The extended heat index can also be used to evaluate the physiological stress induced by heat and humidity. It is found that the most extreme Midwest heat waves tax the cardiovascular system with a skin blood flow that is elevated severalfold, approaching the physiological limit. These effects are not captured by the National Weather Service’s polynomial extrapolation, which also underestimates the heat index by as much as 10 ∘ C (20 ∘ F) during severe heat waves.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Comparing galaxy formation in the L-GALAXIES semi-analytical model and the IllustrisTNG simulations

ABSTRACT We perform a comparison, object by object and statistically, between the Munich semi-analytical model, L-GALAXIES, and the IllustrisTNG hydrodynamical simulations. By running L-GALAXIES on the IllustrisTNG dark matter-only merger trees, we identify the same galaxies in the two models. This allows us to compare the stellar mass, star formation rate, and gas content of galaxies, as well as the baryonic content of subhaloes and haloes in the two models. We find that both the stellar mass functions and the stellar masses of individual galaxies agree to better than ${\sim} 0.2\,$dex. On the other hand, specific star formation rates and gas contents can differ more substantially. At z = 0, the transition between low-mass star-forming galaxies and high-mass quenched galaxies occurs at a stellar mass scale ${\sim} 0.5\,$dex lower in IllustrisTNG than that in L-GALAXIES. IllustrisTNG also produces substantially more quenched galaxies at higher redshifts. Both models predict a halo baryon fraction close to the cosmic value for clusters, but IllustrisTNG predicts lower baryon fractions in group environments. These differences are primarily due to differences in modelling feedback from stars and supermassive black holes. The gas content and star formation rates of galaxies in and around clusters and groups differ substantially, with IllustrisTNG satellites less star forming and less gas rich. We show that environmental processes such as ram-pressure stripping are stronger and operate to larger distances and for a broader host mass range in IllustrisTNG. We suggest that the treatment of galaxy evolution in the semi-analytic model needs to be improved by prescriptions that capture local environmental effects more accurately.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Dark Energy Survey Y3 results: blending shear and redshift biases in image simulations

ABSTRACT As the statistical power of galaxy weak lensing reaches per cent level precision, large, realistic, and robust simulations are required to calibrate observational systematics, especially given the increased importance of object blending as survey depths increase. To capture the coupled effects of blending in both shear and photometric redshift calibration, we define the effective redshift distribution for lensing, nγ(z), and describe how to estimate it using image simulations. We use an extensive suite of tailored image simulations to characterize the performance of the shear estimation pipeline applied to the Dark Energy Survey (DES) Year 3 data set. We describe the multiband, multi-epoch simulations, and demonstrate their high level of realism through comparisons to the real DES data. We isolate the effects that generate shear calibration biases by running variations on our fiducial simulation, and find that blending-related effects are the dominant contribution to the mean multiplicative bias of approximately $-2{{\ \rm per\ cent}}$. By generating simulations with input shear signals that vary with redshift, we calibrate biases in our estimation of the effective redshift distribution, and demonstrate the importance of this approach when blending is present. We provide corrected effective redshift distributions that incorporate statistical and systematic uncertainties, ready for use in DES Year 3 weak lensing analyses.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Pauli potential formalism at finite temperature

At zero temperature, the Pauli potential—the functional derivative of the Pauli kinetic energy density functional—is the key to the accuracy of the orbital-free density functional theory (OFDFT) as it is supposed to capture all the effects associated with the Pauli exclusion principle. Here, we extend this concept to finite temperature by defining Pauli free energy and the modified Pauli free energy, both representing the natural generalizations of the Pauli term from zero- T to finite- T . We discuss their physical interpretation, the mathematical nuances, and the applicability, arguing that the modified Pauli potential should be used as an extension of the zero- T counterpart within the OF-DFT framework. Through analytical and numerical methods, we then analyze some of the exact properties concerning the modified Pauli free- and kinetic-energy terms and examine the temperature dependence of the modified Pauli potential.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Reduced-action-integral approach for photon-photon interactions in vacuum

Electromagnetic waves propagating through vacuum can polarize virtual electron–positron pairs; this polarization, in turn, nonlinearly modifies their propagation. A semi-classical nonlinear wave equation describing the propagation is derived from the Euler–Heisenberg Lagrangian density, which captures vacuum polarization effects up to the one-loop level. In this article, we present a reduced-actionintegral approach that enables rapid modeling of nonlinear phenomena arising from the Euler– Heisenberg Lagrangian. Application of the variational principle to the reduced action provides equations of motion for familiar light-pulse parameters, such as spot size, phase, polarization, and phase-front curvature, without requiring full-field simulations. Three examples demonstrate the utility of the approach: phase modulation, birefringence, and frequency mixing.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Enhanced antineutrino emission from 𝛽 decay in core-collapse supernovae with self-consistent weak decay rates

Nuclear weak-interaction rates are known to exert a prominent effect in the late stages of stellar collapse. Despite their importance, most studies to date on core-collapse supernovae (CCSNe) have focused primarily on the effects of electron captures, neglecting 𝛽 decay contributions. In this work, we present the first CCSNe simulation incorporating global 𝛽 decay rates from a microscopic theory. These are enabled by a large-scale evaluation of both electron capture and 𝛽 decay rates, obtained self-consistently utilizing the relativistic energy density functional theory and finite-temperature quasiparticle random-phase approximation. Including 𝛽 decay leads to a dramatic enhancement of the pre-bounce antineutrino signal as the antineutrino emissivity increases by more than two orders of magnitude and the luminosity by a factor of 50 relative to thermal emission alone, while the average antineutrino energy increases by over 1 MeV. Furthermore, it is expected that these new rates could help us constrain the model uncertainties related to weak-interaction processes, improving the prediction of antineutrino signal during the final stages of stellar death.

Beta decay↗