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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Swift heavy ion irradiation effects in zirconium and hafnium carbides

The behavior of microcrystalline zirconium carbide (ZrC) and hafnium carbide (HfC) was studied under highly ionizing irradiation conditions at room temperature. The induced structural modifications were characterized via synchrotron-based X-ray diffraction experiments. Unit-cell expansion and buildup of microstrain were determined across a wide fluence range and linked to chemical compositions of the target material. The observed swelling resulting from irradiation with 198 MeV Xe ions in both carbide materials is characterized by two distinct mechanisms that operate within different fluence regimes. Unit-cell expansion initially proceeds by a direct-impact behavior that reaches saturation, followed at higher fluences by a second, linear swelling regime. The overall behavior, particularly the direct-impact regime, is similar for ZrC and HfC, with a more pronounced second defect accumulation process in HfC. Swelling in ZrC shows the same two distinct mechanisms upon irradiation with 198 MeV Xe ions and 946 MeV Au ions, but swelling induced by the lower-energy ions is greater across the entire fluence series. Accounting for the difference in energy deposition density between the two irradiation conditions reveals that the first swelling mechanism (direct-impact behavior) is likely related to the formation of more simple defects. In contrast, the second damaging mechanism at higher fluences (linear increase) cannot be fully explained by the induced energy density, and swelling remains somewhat higher for the low-velocity Xe irradiation. This may suggest that more complex defects and defect clusters are responsible for this swelling regime, with either their size and/or morphology modified at different energy densities.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Shadow molecular dynamics and atomic cluster expansions for flexible charge models

A shadow molecular dynamics scheme for flexible charge models is presented, where the shadow Born-Oppenheimer potential is derived from a coarse-grained approximation of range-separated density functional theory. The interatomic potential, including the atomic electronegativities and the charge-independent short-range part of the potential and force terms, are modeled by the linear atomic cluster expansion (ACE), which provides a computationally efficient alternative to many machine learning methods. The shadow molecular dynamics scheme is based on extended Lagrangian (XL) Born-Oppenheimer molecular dynamics (BOMD) [Eur. Phys. J. B 94, 164 (2021)]. XL-BOMD provides a stable dynamics, while avoiding the costly computational overhead associated with solving an all-to-all system of equations, which normally is required to determine the relaxed electronic ground state prior to each force evaluation. To demonstrate the proposed shadow molecular dynamics scheme for flexible charge models using the atomic cluster expansion, we emulate the dynamics generated from self-consistent charge density functional tight-binding (SCC-DFTB) theory using a second-order charge equilibration (QEq) model. The charge-independent potentials and electronegativities of the QEq model are trained for a supercell of uranium oxide (UO2) and a molecular system of liquid water. The combined ACE + XL-QEq dynamics are stable over a wide range of temperatures both for the oxide and the molecular systems, and provide a precise sampling of the Born-Oppenheimer potential energy surfaces. Accurate ground Coulomb energies are produced by the ACE-based electronegativity model during an NVE simulation of UO 2 , predicted to be within 1 meV of those from SCC-DFTB on average during comparable simulations.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Shadow Molecular Dynamics and Atomic Cluster Expansions for Flexible Charge Models

Here, a shadow molecular dynamics scheme for flexible charge models is presented where the shadow Born–Oppenheimer potential is derived from a coarse-grained approximation of range-separated density functional theory. The interatomic potential, including the atomic electronegativities and the charge-independent short-range part of the potential and force terms, is modeled by the linear atomic cluster expansion (ACE), which provides a computationally efficient alternative to many machine learning methods. The shadow molecular dynamics scheme is based on extended Lagrangian (XL) Born–Oppenheimer molecular dynamics (BOMD). XL-BOMD provides stable dynamics while avoiding the costly computational overhead associated with solving an all-to-all system of equations, which normally is required to determine the relaxed electronic ground state prior to each force evaluation. To demonstrate the proposed shadow molecular dynamics scheme for flexible charge models using atomic cluster expansion, we emulate the dynamics generated from self-consistent charge density functional tight-binding (SCC-DFTB) theory using a second-order charge equilibration (QEq) model. The charge-independent potentials and electronegativities of the QEq model are trained for a supercell of uranium oxide (UO 2 ) and a molecular system of liquid water. The combined ACE+XL-QEq molecular dynamics simulations are stable over a wide range of temperatures both for the oxide and for the molecular systems and provide a precise sampling of the Born–Oppenheimer potential energy surfaces. Accurate ground Coulomb energies are produced by the ACE-based electronegativity model during an NVE simulation of UO 2 , predicted to be within 1 meV of those from SCC-DFTB on average during comparable simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Bayesian optimization with active learning of design constraints using an entropy-based approach

Abstract The design of alloys for use in gas turbine engine blades is a complex task that involves balancing multiple objectives and constraints. Candidate alloys must be ductile at room temperature and retain their yield strength at high temperatures, as well as possess low density, high thermal conductivity, narrow solidification range, high solidus temperature, and a small linear thermal expansion coefficient. Traditional Integrated Computational Materials Engineering (ICME) methods are not sufficient for exploring combinatorially-vast alloy design spaces, optimizing for multiple objectives, nor ensuring that multiple constraints are met. In this work, we propose an approach for solving a constrained multi-objective materials design problem over a large composition space, specifically focusing on the Mo-Nb-Ti-V-W system as a representative Multi-Principal Element Alloy (MPEA) for potential use in next-generation gas turbine blades. Our approach is able to learn and adapt to unknown constraints in the design space, making decisions about the best course of action at each stage of the process. As a result, we identify 21 Pareto-optimal alloys that satisfy all constraints. Our proposed framework is significantly more efficient and faster than a brute force approach.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Pions in hot dense matter and their astrophysical implications

Here we study the role of pions in hot dense matter encountered in astrophysics. We find that strong interactions enhance the number density of negatively charged pions and that this enhancement can be calculated reliably for a relevant range of density and temperature by using the virial expansion. We assess the influence of pions and muons on the equation of state (EOS) and weak-interaction rates in hot dense matter. We find that thermal pions increase the proton fraction and soften the EOS. We also find that charged current weak reactions involving pions and muons $\bar{ν}_ μ + μ^– → π$ and $ν_μ + π^– → μ^–$ make an important contribution to the opacity of muon neutrinos. This could influence the dynamics of core-collapse supernovae and neutron-star mergers. Finally, we note that pion-nucleon reactions can alter the evolution of the proton fraction when weak interactions are not in equilibrium.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Mesocarnivore Surveys on Lawrence Livermore National Laboratory Site 300 Alameda and San Joaquin Counties, California

Lawrence Livermore National Laboratory (LLNL), operated under cooperative agreement between the University of California and the U. S. Department of Energy, administers and operates an approximately 11 mi2 (2$ km2) test site in the remote hills at the northern end of the South Coast Ranges of Central California. Known as Site 300, this expanse of rolling hills and canyons supports a diverse array of grassland communities typical of lowland central California. The facility serves a variety of functions related to testing non-nuclear explosives, lasers, and weapons subsystems. The primary purpose of this project was to determine the presence of any mesocamivores on Site 300 that use the property for foraging, denning, and other related activities. The surveys occurred from mid-September to mid-October, 2002.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Plasma Emission, Wave Speeds, and Temperatures of Laser-Supported Plasmas in Air

A study of the generation and subsequent expansion of plasmas using a single beam (532 nm) from the second harmonic generator of a Q-switched Nd:YAG laser is described. The plasmas in air are studied using an intensified charge-coupled device camera over periods of 1000 ns following the laser pulses. The plasma experimental results are interpreted in terms of wave speeds and plasma temperatures. Energy balance equations are considered to estimate the plasma temperatures and the laser-supported radiation (LSR) and the laser-supported detonation (LSD) wave speeds. Within 1000 ns observation time, the circular spectral images turn elliptical because of plasma expansion toward the laser beam. The plasma expansion increases with increasing laser irradiance. A laser irradiance range of [Formula: see text] yields LSR wave speeds between 45 and 170 km/s and LSD wave speeds of 90–130 km/s. The measured wave speeds are compared with the LSR and the LSR wave speed models. The plasma temperatures are between 90,000 and 120,000 K at 15 ns after the laser pulse based on measured emission spectra and are between 640,000 and 760,000 K at 3 ns based on the LSR model.

Engineering↗
DOE OSTI2023

Uncertainty quantification in electromagnetic observables of nuclei

We present strategies to quantify theoretical uncertainties in modern ab initio calculations of electromagnetic observables in light and medium-mass nuclei. We discuss how uncertainties build up from various sources, such as the approximations introduced by the few- or many-body solver and the truncation of the chiral effective field theory expansion. We review the recent progress encompassing a broad range of electromagnetic observables in stable and unstable nuclei.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1967

Precision capacitor has improved temperature and operational stability

Vacuum dielectric capacitor is fabricated from materials with very low temperature coefficients of expansion. This precision capacitor in the 1000-2000 picofarad range has a near-zero temperature coefficient of capacitance, eliminates ion chamber action caused by air ionization in the dielectric, and minimizes electromagnetic field charging effects.

Brookshier, W. K.↗
NASA NTRS1972

A global empirical model of thermospheric composition based on OGO-6 mass spectrometer measurements.

A global empirical model for magnetically quiet conditions has been developed to describe longitudinally averaged OGO-6 N2, O, and He densities (in the altitude range 400 to 600 km) by means of an expansion into spherical harmonics. The annual asymmetric component in N2 density corresponds to an increase of about 400 K between winter and summer poles, which is about a factor of three greater than in the Jacchia model. However, the corresponding oxygen component at satellite altitudes reflects an increase between winter and summer comparable to that in the Jacchia model; this implies that at 120 km atomic oxygen increases by more than a factor of two between summer and winter poles. The amplitude of the symmetric semiannual component in N2 is larger at the poles than the equator. At the poles, the N2 variation corresponds to a temperature decrease of about 70 K from mid-April to mid-July. At low latitudes, the daily temperature maximum occurs close to 16 hours local time, nearly in agreement with radar backscatter observations.

Hedin, A. E.↗
NASA NTRS1973

Condensation in CO2 free jet expansions. II - Growth of small clusters.

An investigation into the kinetics of molecular clustering processes which occur in the highly supersaturated vapor of a CO2 free jet is described. Terminal cluster concentrations in expansions from room temperature and reservoir pressures in the range from 400 to 900 torr were determined for trimeric CO2 for nozzle diameters of .0076 cm, .015 cm, and .023 cm and in the case of CO2 tetramer and pentamer for .015 cm nozzle diameter. The measurements were made mass spectrometrically in a supersonic molecular beam apparatus. A kinetic analysis was developed from an extension of the critical nucleus concept of nucleation theory and rate equations based on intermolecular collisions. The observed cluster populations could be accounted for by the theory by adopting sticking probabilities of approximately .03 for monomer impinging on dimer, trimer, and tetramer.

Dorfeld, W. G.↗
NASA NTRS1974

The polarizability of diatomic helium

The calculation of the electric dipole polarizability tensor of the He 2 dimer is described, and the results are used in the computation of several dielectric and optical properties of helium gas, at both high (322 K) and low (4 K) temperatures. The properties considered are the second dielectric virial coefficient, the second Kerr virial coefficient, and the depolarization ratio of the integrated intensities for the Raman scattering experiments. The thesis consists of five parts: the polarizability and various properties are defined; the calculation of the polarizability in the long-range region in terms of a quantum mechanical multipole expansion is described; the calculation of the He2 polarizability in the overlap region via coupled Hartree-Fock perturbation theory is described; the calculation of the quantum pair distribution function for both the He-3 and He-4 isotopes at 4 K is discussed; and the calculated values of the properties of helium gas are given.

Fortune, P. J.↗
NASA NTRS1978

6 centimeter observations of solar bursts with 6-inch resolution

During May 1974 data were collected on nine 6-cm solar bursts originating in two active regions. One-dimensional fan-beam scans were obtained every 30 seconds in order to study burst structure and evolution. Maximum burst flux was in the 0.34-12.0 sfu range. At maximum intensity the estimated brightness temperatures were in the 10 to the 6th to 2 x 10 to the 7th K range. Angular sizes ranged from 7-23 arcsec. In most cases an expansion of the burst core after maximum intensity was observed along with a drift in the position of the burst core. Four bursts were associated important H-alpha flares, and in all cases burst maximum occurred before flare maximum. The bursts were circularly polarized in the extraordinary mode sense during maximum intensity. Since the polarization was the same over the extent of the burst source, it is suggested that if the burst is associated with loop sources, the emission is associated with one leg of the loop.

Alissandrakis, C. E.↗
NASA NTRS1988

Progress towards extreme attitude testing with Magnetic Suspension and Balance Systems

Progress is reported in a research effort aimed towards demonstration of the feasibility of suspension and aerodynamic testing of models at high angles of attack in wind tunnel Magnetic Suspension and Balance Systems. Extensive modifications, described in this paper, have been made to the Southampton University suspension system in order to facilitate this work. They include revision of electromagnet configuration, installation of all-new position sensors and expansion of control system programs. An angle of attack range of 0 to 90 deg is expected for axisymmetric models. To date, suspension up to 80 deg angle of attack has been achieved.

Britcher, Colin P.↗
NASA NTRS1990

Thermomechanical properties of polymeric materials and related stresses

The thermomechanical properties of a number of widely used polymeric materials were determined by thermomechanical analysis and dynamic mechanical analysis. A combined profile of the coefficient of thermal expansion and the modulus change over a wide temperature range obtained by the analyses shows clearly the drastic effect of the glass transition on both the CTE and the modulus of a polymer, and the damaging potential due to such effect.

Lee, Sheng Yen↗
NASA NTRS1992

Orbit transfer rocket engine technology program: Advanced engine study

In Task D.6 of the Advanced Engine Study, three primary subtasks were accomplished: (1) design of parametric data; (2) engine requirement variation studies; and (3) vehicle study/engine study coordination. Parametric data were generated for vacuum thrusts ranging from 7500 lbf to 50,000 lbf, nozzle expansion ratios from 600 to 1200, and engine mixture ratios from 5:1 to 7:1. Failure Modes and Effects Analysis (FMEA) was used as a departure point for these parametric analyses. These data are intended to assist in definition and trade studies. In the Engine Requirements Variation Studies, the individual effects of increasing the throttling ratio from 10:1 to 20:1 and requiring the engine to operate at a maximum mixture ratio of 12:1 were determined. Off design engine balances were generated at these extreme conditions and individual component operating requirements analyzed in detail. Potential problems were identified and possible solutions generated. In the Vehicle Study/Engine Study coordination subtask, vehicle contractor support was provided as needed, addressing a variety of issues uncovered during vehicle trade studies. This support was primarily provided during Technical Interchange Meetings (TIM) in which Space Exploration Initiative (SEI) studies were addressed.

Erickson, C. M.↗
NASA NTRS1995

Theoretical calculations of pressure broadening coefficients for H2O perturbed by hydrogen or helium gas

Halfwidths were calculated for H2O with H2 as a broadening gas and were estimated for He as the broadening species. The calculations used the model of Robert and Bonamy with parabolic trajectories and all relevant terms in the interaction potential. The calculations investigated the dependence of the halfwidth on the order of the atom-atom expansion, the rotational states, and the temperature in the range 200 to 400K. Finally, calculations were performed for many transitions of interest in the 5 micrometer window region of the spectrum. The resulting data will be supplied to Dr. R. Freedman for extracting accurate water mixing ratios from the analysis of the thermal channels for the Net Flux experiment on the Galileo probe.

Gamache, Robert R.↗