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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Huzinaga projection embedding for efficient and accurate energies of systems with localized spin-densities

We demonstrate the accuracy and efficiency of the restricted open-shell and unrestricted formulation of the absolutely localized Huzinaga projection operator embedding method. Restricted open-shell and unrestricted Huzinaga projection embedding in the full system basis is formally exact to restricted open-shell and unrestricted Kohn–Sham density functional theory, respectively. By utilizing the absolutely localized basis, we significantly improve the efficiency of the method while maintaining high accuracy. Furthermore, the absolutely localized basis allows for high accuracy open-shell wave function methods to be embedded into a closed-shell density functional theory environment. The open-shell embedding method is shown to calculate electronic energies of a variety of systems to within 1 kcal/mol accuracy of the full system wave function result. For certain highly localized reactions, such as spin transition energies on transition metals, we find that very few atoms are necessary to include in the wave function region in order to achieve the desired accuracy. This extension further broadens the applicability of our absolutely localized Huzinaga level-shift projection operator method to include open-shell species. Here, we apply our method to several representative examples, such as spin splitting energies, catalysis on transition metals, and radical reactions.

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

A flexible and scalable scheme for mixing computed formation energies from different levels of theory

Abstract Computational materials discovery efforts are enabled by large databases of properties derived from high-throughput density functional theory (DFT), which now contain millions of calculations at the generalized gradient approximation (GGA) level of theory. It is now feasible to carry out high-throughput calculations using more accurate methods, such as meta-GGA DFT; however recomputing an entire database with a higher-fidelity method would not effectively leverage the enormous investment of computational resources embodied in existing (GGA) calculations. Instead, we propose here a general procedure by which higher-fidelity, low-coverage calculations (e.g., meta-GGA calculations for selected chemical systems) can be combined with lower-fidelity, high-coverage calculations (e.g., an existing database of GGA calculations) in a robust and scalable manner. We then use legacy PBE(+ U ) GGA calculations and new r 2 SCAN meta-GGA calculations from the Materials Project database to demonstrate that our scheme improves solid and aqueous phase stability predictions, and discuss practical considerations for its implementation.

36 MATERIALS SCIENCE↗
DOE OSTI2022

High critical field superconductivity at ambient pressure in MoB 2 stabilized in the P6/mmm structure via Nb substitution

Recently it was discovered that, under elevated pressures, MoB 2 exhibits superconductivity at a critical temperature T c as high as 32 K. The superconductivity appears to develop following a pressure-induced structural transition from the ambient pressure $\text{R}\bar{3}$⁢m structure to an MgB 2 -like P6/mmm structure. This suggests that remarkably high T c values among diborides are not restricted to MgB 2 as previously appeared to be the case, and that similarly high T c values may occur in other diborides if they can be coerced into the MgB 2 structure. In this paper, we show that density functional theory calculations indicate that phonon free energy stabilizes the P6/mmm structure over the $\text{R}\bar{3}$⁢m at high temperatures across the Nb 1–x ⁢Mo x B 2 series. X-ray diffraction confirms that the synthesized Nb-substituted MoB 2 adopts the MgB 2 crystal structure. Finally, high magnetic field electrical resistivity measurements and specific heat measurements demonstrate that Nb x ⁢Mo 1–x⁢ B 2 exhibits superconductivity with T c as high as 8 K and critical fields approaching 6 T.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Precision Mass Measurements of Neutron-Rich Scandium Isotopes Refine the Evolution of N = 32 and N = 34 Shell Closures

In this work, we report high-precision mass measurements of 50–55 Sc isotopes performed at the LEBIT facility at NSCL and at the TITAN facility at TRIUMF. Our results provide a substantial reduction of their uncertainties and indicate significant deviations, up to 0.7 MeV, from the previously recommended mass values for 53–55 Sc. The results of this work provide an important update to the description of emerging closed-shell phenomena at neutron numbers N = 32 and N = 34 above proton-magic Z = 20. In particular, they finally enable a complete and precise characterization of the trends in ground state binding energies along the N = 32 isotone, confirming that the empirical neutron shell gap energies peak at the doubly magic 52 Ca. Moreover, our data, combined with other recent measurements, do not support the existence of a closed neutron shell in 55 Sc at N = 34. The results were compared to predictions from both ab initio and phenomenological nuclear theories, which all had success describing N = 32 neutron shell gap energies but were highly disparate in the description of the N = 34 isotone.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

A technical analog of the cosmological constant problem and a solution thereof

The near vanishing of the cosmological constant is one of the most puzzling open problems in theoretical physics. We consider a system, the so-called framid, that features a technically similar problem. Its stress-energy tensor has a Lorentz-invariant expectation value on the ground state, yet there are no standard, symmetry-based selection rules enforcing this, since the ground state spontaneously breaks boosts. We verify the Lorentz invariance of the expectation value in question with explicit one-loop computations. These, however, yield the expected result only thanks to highly nontrivial cancellations, which are quite mysterious from the low-energy effective theory viewpoint.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Theoretical kinetics predictions for NH 2 + HO 2

Recent modeling studies of NH 3 oxidation, which are motivated by the prospective role of ammonia as a zero-carbon fuel, have indicated significant discrepancies between existing literature mechanisms. In this study high level theoretical kinetics predictions have been obtained for the reaction of NH 2 with HO 2 , which has previously been highlighted as an important reaction with high sensitivity and high uncertainty. The potential energy surface is explored with coupled cluster calculations including large basis sets and high-level corrections to yield high accuracy (~0.2 kcal/mol) estimates of the stationary point energies. Variational transition state theory is used to predict the microcanonical rate constants, which are then incorporated in master equation treatments of the temperature and pressure dependent kinetics. For the radical-radical channels, the microcanonical rates are obtained from variable reaction coordinate transition state theory implementing directly evaluated multireference electronic energies. The analysis yields predictions for the total rate constant as well as the branching to the NH 3 + O 2 , H 2 NO + OH, and HNO + H 2 O channels. Rate constants are also reported for the H 2 NO + OH reaction as they arise naturally from the analysis. The rate constant and branching fraction determined in this work for the NH 2 + HO 2 reaction deviate significantly from values used in most previous modeling studies. The fact that the main product channel is chain terminating, rather than propagating, has strong implications for modeling NH 3 ignition and oxidation, in particular at intermediate temperatures and elevated pressure.

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

Evidence for quark-matter cores in massive neutron stars

The theory governing the strong nuclear force—quantum chromodynamics—predicts that at sufficiently high energy densities, hadronic nuclear matter undergoes a deconfinement transition to a new phase of quarks and gluons. Although this has been observed in ultrarelativistic heavy-ion collisions, it is currently an open question whether quark matter exists inside neutron stars. By combining astrophysical observations and theoretical ab initio calculations in a model-independent way, we find that the inferred properties of matter in the cores of neutron stars with mass corresponding to 1.4 solar masses (M ⊙ ) are compatible with nuclear model calculations. However, the matter in the interior of maximally massive stable neutron stars exhibits characteristics of the deconfined phase, which we interpret as evidence for the presence of quark-matter cores. For the heaviest reliably observed neutron stars with mass M ≈ 2M ⊙ , the presence of quark matter is found to be linked to the behaviour of the speed of sound cs in strongly interacting matter. If the conformal bound ${c}_{\rm{s}}^{2}\le 1/3$ is not strongly violated, massive neutron stars are predicted to have sizable quark-matter cores. This finding has important implications for the phenomenology of neutron stars and affects the dynamics of neutron star mergers with at least one sufficiently massive participant.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Astrophysical neutrino self-interactions in the high-statistics era

Do neutrinos have sizable self-interactions? They might. Laboratory constraints are weak, so strong effects are possible in astrophysical environments and the early universe. Observations with neutrino telescopes can provide an independent probe of neutrino self (“secret”) interactions, as the sources are distant and the cosmic neutrino background intervenes. We define a roadmap for making decisive progress on testing these interactions. This progress will be enabled by IceCube-Gen2 observations of high-energy astrophysical neutrinos. Critical to this is our comprehensive treatment of the theory, taking into account previously neglected or overly approximated effects, as well as including realistic detection physics. We show that IceCube-Gen2 can realize the full potential of neutrino astronomy for testing neutrino self-interactions, being sensitive to cosmologically relevant interaction models.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Potential for exciton condensation in a highly conductive amorphous polymer

An outstanding challenge in synthesis and theory is to develop molecular materials at ambient conditions that exhibit highly efficient energy transfer. Here, in this study, we demonstrate the potential of a recently synthesized, highly conductive amorphous material—a nickel tetrathiafulvalene-tetrathiolate (NiTTFtt) polymer—to become an exciton condensate—a Bose-Einstein condensate of particle-hole pairs, known as excitons, that supports dissipationless flow of excitation energy. While exciton condensates have recently been realized in ordered materials, we show by advanced electronic structure calculations that this highly correlated phenomenon can potentially be realized in molecularly tailored, amorphous materials. In contrast to the Bechgaard salts that support superconductivity at compressed geometries requiring high pressures, we show that the recently synthesized, amorphous NiTTFtt polymer exhibits the computational signature of exciton condensation at experimentally realizable geometries, occurring at ambient pressures. Results suggest that superfluidity in this system and related systems—including van der Waals structures, molecular metals with extended-TTF dithiolate ligands, and Bechgaard salts—may occur via a nontraditional excitonic mechanism tuneable according to system composition, geometry, size, and charge. This study prompts further experimental investigation of the rational design of molecularly scaled exciton condensates with potential applications to efficient transport in technologically relevant materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Elucidating Hydrogen Reaction-Induced Water Desorption from Oxide-Passivated Metal Surfaces for Plasma Applications

Elucidating the mechanisms responsible for sub-microsecond desorption of water and other impurities from electrode surfaces at high heating rates is crucial for understanding pulsed power behavior. Ionization of desorbed impurities in the vacuum regions causes power or current loss; devising methods to limit such desorption during the short time scale of pulsed power is needed to improve corresponding applications. Previous molecular modeling studies have strongly suggested that, under high vacuum conditions, the amount of water impurity desorbing from oxide surfaces on metal electrodes is at a sub-monolayer level at room temperature, which appears insufficient to explain observed pulsed power energy losses at high current densities. In this work, we apply Density Functional Theory (DFT) techniques to show that hydrogen trapped inside iron metal can diffuse into hematite (α-Fe 2 O 3 ) on the metal surface, ultimately reacting with the oxide to form Fe(II) and H 2 O. The latter desorbs at elevated temperature and may explain the anomalous amount of desorbed impurity inferred from pulsed-power experiments. We also apply a suite of characterization techniques to demonstrate that when iron metal is heated to 650 °C, the dominant surface oxide component becomes α-Fe 2 O 3 . The oxide facets exposed are found to be a mixture of (0001), (10-10), and others, in agreement with the DFT models used.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Turbulence, Structures, and Diffusive Shock Acceleration

Diffusive shock acceleration (DSA) is thought to be the primary acceleration at shock waves. While this acceleration mechanism has been very successful in explaining many observations of energetic particles in astrophysics and heliophysics, recent observations suggest that DSA, at least its simplest version, may not be adequate in explaining observations of acceleration of particles at the termination shock and some interplanetary shocks. Meanwhile, turbulence and its structures like flux ropes and current sheets have been proposed to have important effects on accelerating particles into high energies. The goal of this project is to carefully examine and extend theories of particle acceleration including the DSA and recently developed reconnection acceleration associated with turbulence structures.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Dynamical Aspects of the Quark Gluon Plasma

Shortly after the Big Bang the entire universe was filled with a nearly perfect fluid known as the Quark Gluon Plasma. Relativistic heavy ion collisions can now reproduce this fluid in the laboratory where the Quark Gluon Plasma exhibits a rapid but smooth cross-over phase transition into hadrons at vanishing net-baryon densities. Recent experiments plan to explore finite baryon densities where a critical point is expected. If found, this would mark the first discovery of a critical point in a relativistic system described by a fundamental theory of nature, which would have far-reaching consequences for high-energy nuclear physics and nuclear astrophysics (such as in neutron star mergers). Characteristic temperatures of equilibrium (e.g. the inflection point of the entropy density) and transport coefficients (e.g. minimum of the shear viscosity over entropy density) vary widely at a cross-over phase transition but converge at a critical point, and extracting the behavior of these characteristic temperatures is a major focal point of this research. Specifically, the interplay between strange and light hadrons is exploited to study the flavor hierarchy in the cross-over region. To investigate this, a viscous relativistic hydrodynamics framework with two conserved charges is being developed into a new open-source code along with initial conditions that contain baryon number and strangeness. Flow observables sensitive to the equation of state and transport coefficients are calculated across beam energies. New techniques are being developed to study this flavor hierarchy from first principles and to extract the characteristic temperatures from experimental data. Through this new dynamical framework, this project provides essential guidance to the Beam Energy Scan II runs at Relativistic Heavy-Ion Collider and the future Facility for Antiproton and Ion Research facility in the search for the Quantum Chromodynamic critical point and subsequent investigation of the baryon-rich Quark Gluon Plasma.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Deep Learning Methods for Symbolic Calculations in HEP

This project develops machine learning methods to accelerate symbolic calculations in high-energy physics. Using sequence-to-sequence transformer models, we construct frameworks to predict squared amplitudes and related quantities for Standard Model processes, including quantum electrodynamics, quantum chromodynamics, and electroweak interactions. The results demonstrate that deep learning can successfully learn complex symbolic relationships and provide a scalable approach to symbolic computation with potential applications in precision calculations and collider phenomenology.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1971

Instabilities and turbulence in highly ionized plasmas in a magnetic field

Experimental and theoretical work has been extended on the physical mechanisms of plasma turbulence and coherent instabilities. Turbulence is described in terms of parametric effects and experimental and theoretical results show that energy is transferred in both directions of the frequency spectrum. Energy transfer to higher frequencies results in turbulence acting as a safety valve against the growth of coherent, low frequency instabilities. Energy transfer to lower frequencies results in anomalously high diffusion rates. A linear theory has been applied to the drift instability in the Rensselaer HCD and reasonable agreement between predictions and experimental results has been obtained.

Noon, J. H.↗
NASA NTRS1974

International Cosmic Ray Conference, 13th, University of Denver, Denver, Colo., August 17-30, 1973, Proceedings. Volumes 1 & 2

Topics discussed include diffuse gamma rays, gamma ray sources (in particular, the Crab Nebula and Crab Pulsar), X-ray sources, isotopic and nuclear composition, spectra of nuclei, searches for antinuclei, studies of VH and VVH nuclei, measurements of electrons and positrons, the spectra of high-energy electrons, cosmic gamma rays, cosmic ray sources, interplanetary radial gradients, the theory and observation of electron modulation, short-period cosmic ray intensity variations, atmospheric and coupling effects on neutron monitors and muon telescopes, secondary particles and photons in the atmosphere, harmonics of diurnal variations, geomagnetic effects and cutoffs, planetary and interplanetary effects, solar particle access observations, long-term cosmic ray intensity modulation by solar activity and interplanetary effects, Forbush decreases, modulation and anisotropy of low-energy particles, the theory and models of solar particle propagation, solar flare particle composition, and relativistic solar particles. Individual items are announced in this issue.

Source record↗
NASA NTRS1983

Acceleration of hydrogen ions and conic formation along auroral field lines

Electrostatic ion cyclotron turbulence and the formation of ion conics at low altitudes (about 1500 km) along auroral field lines have been investigated analytically and by plasma numerical simulations. Ion cyclotron waves are assumed to be driven unstable by the upgoing cold ionospheric electrons associated with the downward auroral current. When the electron drift speed is comparable to the electron thermal speed, it was found that the large-amplitude (the saturation level is approximately equal to unity) coherent (omega equals the ion gyrofrequency) ion cyclotron waves should exist along auroral field lines at low altitudes extending a few hundred kilometers. Ion conics are associated with ion cyclotron turbulence, and the ion bulk temperature is found to increase by a factor of 10 from the initial ionospheric temperature, while the temperature of the high-energy tail can be as much as 100 times the ionospheric temperature. Theory and simulations are in good agreement.

Okuda, H.↗
DOE OSTI2025

Uniqueness criteria for the Virasoro-Shapiro amplitude

The scattering amplitudes of string theory exhibit many extraordinary properties. But are they the unique mathematical objects to do so? Recently, it has been shown how the spectrum and amplitudes of open string theory follow directly from the assumptions of faster than power-law falloff at high energies and a property dubbed level truncation. At present there is no analogous principle for closed string scattering, which is famously rigid and naively impervious to modification. In this paper we analytically bootstrap the spectrum and four-point amplitudes of the closed string—together with a parametrized space of deformations—from conditions on high-energy falloff and level truncation. While these deformations exhibit the same Regge scaling as pure gravity, in the tensionless limit they reproduce remarkable extremal amplitudes that have appeared in bottom-up studies of positivity.

Field & string theory models & techniques↗