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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Extended molecular eigenmodes treatment of dipole–dipole NMR relaxation in real fluids

Traditional models of NMR relaxation fail to account for the complex, multi-exponential behavior of the autocorrelation function in realistic systems characterized by soft-interactions and molecules that are chemically and physically complex. Here, in this study, we describe the relative diffusion of the spin dipoles by means of a Fokker–Planck equation that includes an interaction potential of mean force to account for the response of the physical/chemical environment around the dipoles. By numerically solving the Fokker–Planck equation for the diffusion propagator, we estimate dipole–dipole NMR relaxation for like- and unlike-spin systems via its eigenmode solution. We test the model against molecular simulations of diffusing dipoles with harmonic potentials and also validate using experimental longitudinal relaxation data from real systems, including Gd(III)–aqua and Gd(III)–DO3A–butrol complexes, the latter being an important MRI contrast agent. Using this novel approach, we predict both the inner- and outer-shell contributions to the relaxivity rates with excellent accuracy at frequencies relevant to MRI. We also show that, under the appropriate assumptions, our framework naturally recovers the Bloembergen–Purcell–Pound, the Solomon–Bloembergen–Morgan, and the Hwang–Freed models. Our implementation is general and publicly available for application to a broad range of systems.

Pinheiro dos Santos, Thiago J. [Rice Univ., Housto↗
DOE OSTI2023

Primordial black holes as a dark matter candidate in theories with supersymmetry and inflation

We show that supersymmetry and inflation, in a broad class of models, generically lead to formation of primordial black holes (PBHs) that can account for dark matter. Supersymmetry predicts a number of scalar fields that develop a coherent condensate along the flat directions of the potential at the end of inflation. Here, the subsequent evolution of the condensate involves perturbative decay, as well as fragmentation into Q-balls, which can interact by some long-range forces mediated by the scalar fields. The attractive scalar long-range interactions between Q-balls facilitates the growth of Q-balls until their ultimate collapse to black holes. For a flat direction lifted by supersymmetry breaking at the scale Λ ~ 100 TeV, the black hole masses are of the order of (M 3 Planck /Λ 2 ) ~ 10 22 g, in the allowed range for dark matter. Similar potentials with a lower scale Λ (not necessarily associated with supersymmetry) can result in a population of primordial black holes with larger masses, which can explain some recently reported microlensing events.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Dark black holes in the mass gap

Abstract In the standard picture of stellar evolution, pair-instability — the energy loss in stellar cores due to electron-positron pair production — is predicted to prevent the collapse of massive stars into black holes with mass in the range between approximately 50 and 130 solar masses — a range known as the “black hole mass gap”. LIGO and Virgo detection of black hole binary mergers containing one or both black holes with masses in thismass gapthus challenges the standard picture, possibly pointing to an unexpected merger history, unanticipated or poorly understood astrophysical mechanisms, or new physics. Here, we entertain the possibility that a “dark sector” exists, consisting of dark electrons, dark protons, and electromagnetic-like interactions, but no nuclear forces. Dark stars would inevitably form given such dark sector constituents, possibly collapsing into black holes with masses within the mass gap. We study in detail the cooling processes necessary for successful stellar collapse in the dark sector and show that for suitable choices of the particle masses, we indeed predict populating the mass gap with dark sector black holes. In particular, we numerically find that the heavier of the two dark sector massive particles cannot be lighter than, approximately, the visible sector proton for the resulting dark sector black holes to have masses within the mass gap. We discuss constraints on this scenario and how to test it with future, larger black hole merger statistics.

Astronomy & Astrophysics↗
DOE OSTI2022

Quantum simulations of hydrodynamics via the Madelung transformation

Developing numerical methods to simulate efficiently nonlinear fluid dynamics on universal quantum computers is a challenging problem. In this paper, a generalization of the Madelung transform is defined to solve quantum relativistic charged fluid equations interacting with external electromagnetic forces via the Dirac equation. The Dirac equation is discretized into discrete-time quantum walks which can be efficiently implemented on universal quantum computers. A variant of this algorithm is proposed to implement simulations using current noisy intermediate scale quantum (NISQ) devices in the case of homogeneous external forces. High resolution (up to N=2 17 grid points) numerical simulations of relativistic and nonrelativistic hydrodynamical shocks on current IBM NISQs are performed with this algorithm. Here, this paper demonstrates that fluid dynamics can be simulated on NISQs, and opens the door to simulating other fluids, including plasmas, with more general quantum walks and quantum automata.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Stability of the particle-hole Pfaffian state and the 5 2 -fractional quantum Hall effect

Here we present a method for the exact construction of the fully particle-hole symmetric Pfaffian (PH-Pfaffian) ground state and its charged excitations on a sphere. We adopt the Moore-Read state, but with a nonholomorphic pairing component as in previous studies, and project it to the lowest Landau level. We study the energetics as well as other properties of these states and find that in a pure system interacting with the Coulomb forces the PH-Pfaffian cannot compete with either the Moore-Read state or its particle-hole conjugate, the anti-Pfaffian state, as an explanation for the 5/2 effect.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Superfast quarks in deuterium

An extension to our previous study on nuclear parton distribution functions (nPDFs) [Kim and Miller, Phys. Rev. C 106, 055202 (2022)] using light-front holographic quantum chromodynamics (LFHQCD) [Brodsky, de Teramond, Dosch, and Erlich, Phys. Rep. 584, 1 (2015)] is presented. We apply the effects of nucleon motion inside the nucleus (Fermi motion/smearing) to deuterium, extending our deuterium nPDFs to the superfast , 𝑥 > 1, region [Frankfurt and Strikman, Phys. Rep. 160, 235 (1988)] where we estimate our results to be reasonable up to 𝑥 ≈ 1.7. We utilize four different deuteron wave functions (AV18, NijmI, NijmII, Nijm93). We find that our model, with no additional new parameters, shows very good agreement with deuterium EMC ratio data obtained from the BONuS experiment [Fenker et al., Nucl. Instrum. Methods Phys. Res. A 592, 273 (2008); Baillie et al. (CLAS Collaboration), Phys. Rev. Lett. 108, 142001 (2012); Phys. Rev. Lett. 108, 199902(E) (2012); Tkachenko et al. (CLAS Collaboration), Phys. Rev. C 89, 045206 (2014); Phys. Rev. C 90, 059901(E) (2014); Griffioen et al., Phys. Rev. C 92, 015211 (2015)]. Looking beyond conventional nuclear physics, and in anticipation of 12 GeV experiments at Jefferson Lab, we use a LFHQCD ansatz to predict the contributions of an exotic six-quark state to the deuteron 𝐹 2 structure function, 𝐹$^D_2$, in the superfast region. We find that the effects of using other potentials are about the same magnitude as six-quark effects—both have small effects in 𝑥 < 1, but have significant contributions at 𝑥 > 1.

Physics↗
DOE OSTI2024

Medium-assisted enhancement of χ c 1 ( 3872 ) production from small to large colliding systems

Studies of exotic hadrons such as the χ c 1 ( 3872 ) state provide crucial insights into the fundamental force governing the strong interaction dynamics, with an emerging frontier to investigate their production in high energy collisions where a partonic medium is present. The latest experimental measurements from the Large Hadron Collider show an intriguing evolution pattern of the χ c 1 ( 3872 ) -to- ψ ( 2 S ) yield ratio from proton-proton collisions with increasing multiplicities toward proton-lead and lead-lead collisions. Here we propose a mechanism of medium-assisted enhancement for the χ c 1 ( 3872 ) production, which competes with the more conventional absorption-induced suppression and results in a nonmonotonic trend from small to large colliding systems. Realistic simulations from this model offer a quantitative description of all available data. Predictions are made for the centrality dependence of this observable in PbPb collisions as well as for its system-size dependence from OO and ArAr to XeXe and PbPb collisions. In both cases, a nonmonotonic behavior emerges as the imprint of the competition between enhancement and suppression and can be readily tested by future data. Published by the American Physical Society 2024

Physics↗
DOE OSTI2025

Light and Strange Vector Resonances from Lattice QCD at Physical Quark Masses

We present the first ab initio calculation at physical quark masses of scattering amplitudes describing the lightest pseudoscalar mesons interacting via the strong force in the vector channel. Using lattice quantum chromodynamics, we postdict the defining parameters for two short-lived resonances, the ρ(770) and K*(892) which manifest as complex energy poles in ππ and Kπ scattering amplitudes, respectively. The calculation proceeds by first computing the finite-volume energy spectrum of the two-hadron systems and then determining the amplitudes from the energies using the Lüscher formalism. The error budget includes a data-driven systematic error, obtained by scanning possible fit ranges and fit models to extract the spectrum from Euclidean correlators, as well as the scattering amplitudes from the latter. The final results, obtained by analytically continuing multiple parametrizations into the complex energy plane, are M ρ = 796(5)(50)MeV, Γ ρ = 192(10)(31) MeV, M K* = 893(2)(54) MeV, and Γ K = 51(2)(11) MeV, where the subscript indicates the resonance and M and Γ stand for the mass and width, respectively, and where the first bracket indicates the statistical and the second bracket the systematic uncertainty.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Modification of a force field for molecular dynamics simulations of silicon etching by chlorine atoms

Here, a modified classical molecular dynamics (MD) force field is presented for the interaction between silicon (Si) and chlorine (Cl). The original version of the force field is shown to significantly overestimate the probability of Si etching by thermal Cl atoms. However, the modified force field corrects this problem and results in generally good agreement with experimental data. Further, it is shown that while the modification of the force field improves the prediction of Si spontaneous etching with Cl atoms, it does not degrade predictions of atomic-layer etching of Si with Cl[Formula: see text] molecules.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Deep potential molecular dynamics simulations of ion-enhanced etching of silicon by atomic chlorine

The continued development of plasma-assisted processing techniques requires a fundamental understanding of plasma-surface interactions. Molecular dynamics (MD) simulations have been employed to complement experimental studies and better understand the properties of such systems. Recently, machine learning (ML) methods have enabled the development of ab initio-based interatomic potentials, which can be generalized to complex combinations of multiple atom types. In this work, we use ML potentials developed using the Deep Potential Molecular Dynamics (DeepMD) framework to provide a model of ion-enhanced etching of Si by Cl atoms. We demonstrate the importance of proper selection of the training data set to the accuracy of the DeepMD model and compare our results to MD results using empirical potentials, as well as to experimental measurements. Exposure of undoped Si at 300 K to thermal Cl atoms yields a steady-state Cl coverage of 1.25 monolayers, which is slightly lower than the value obtained in previous experimental studies. Predictions of Si etch yields by simultaneous Cl atom and Ar + ion impacts as a function of ion energy, neutral to ion flux ratio, and angle of incidence of the ions are in reasonably good agreement with classical MD results and experimental measurements. Finally, etch yields and SiCl x mixed layer thicknesses during simultaneous bombardment of the Si(100) surface by Cl atoms and Cl + ions are in good agreement with experimental data. In conclusion, the present work is a necessary condition for the extension of the DeepMD procedure to more complex systems of interest in plasma-surface interactions.

Artificial neural networks↗
DOE OSTI2021

Muon-neutrino disappearance with multiple liquid argon time projection chambers in the Fermilab Booster neutrino beam

The Short Baseline Neutrino (SBN) program consists of three liquid argon time projection chamber (LArTPC) experiments: SBND, MicroBooNE and ICARUS, with 110 m, 470 m and 600 m baselines respectively. The detectors are located in the Booster Neutrino Beam (BNB) at Fermilab which has a peak energy around 0.7 GeV and contains predominantly muon neutrinos. The baseline and energy range of the SBN program is conducive to measuring neutrino oscillation parameters under various sterile neutrino hypotheses. Sterile neutrinos have been proposed as a possible solution to the numerous short baseline anomalies. The proposed particles must be sterile in nature such that they do not interact via the weak force, however they may undergo oscillations with the active neutrino flavours. Their existence may consequently be confirmed through measurements of the appearance and disappearance of the active flavours. The analyses presented in this thesis aimed to calculate and understand the sensitivity of the SBN program to measuring the ?µ disappearance parameters under the (3+1) sterile neutrino oscillation hypothesis. The sensitivity of SBN to measuring the ?µ disappearance sterile oscillation parameters, sin2 2?µµ, ?m2 41, was calculated through semi-exclusive joint fits of the ?µ CC 0p and ?µ CC Other reconstructed neutrino energy spectra. The first iteration used truth-level Monte Carlo (MC) events, and determined that the 5s SBN sensitivity is comparable to the 90% MINOS/MINOS+ confidence level and supersedes the 90% MiniBooNE confidence level across entire phase space. Semi-exclusive joint fits of the aforementioned sample spectra were performed between the MC and multiple mock data sets in SBND. This analysis assessed the accuracy with which the near detector can disentangle systematic from physics effects in the oscillation analysis. The result was a 5.49% discrepancy between the ICARUS Monte Carlo and mock data event rates, when the systematic constraints from the near detector fit were extrapolated to the far detector. The second iteration of the SBN sensitivity analysis involved the application of an event selection procedure developed in SBND, following the full reconstruction chain. ?µ CC 0p events were selected from sample of neutrinos with 84.5% efficiency and 84.3% purity. The sterile neutrino sensitivity was determined once more at the near detector with these samples, and was shown to be consistent with the truth-level studies.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Explicit block encodings of boundary value problems for many-body elliptic operators

Simulation of physical systems is one of the most promising use cases of future digital quantum computers. In this work we systematically analyze the quantum circuit complexities of block encoding the discretized elliptic operators that arise extensively in numerical simulations for partial differential equations, including high-dimensional instances for many-body simulations. When restricted to rectangular domains with separable boundary conditions, we provide explicit circuits to block encode the many-body Laplacian with separable periodic, Dirichlet, Neumann, and Robin boundary conditions, using standard discretization techniques from low-order finite difference methods. To obtain high-precision, we introduce a scheme based on periodic extensions to solve Dirichlet and Neumann boundary value problems using a high-order finite difference method, with only a constant increase in total circuit depth and subnormalization factor. We then present a scheme to implement block encodings of differential operators acting on more arbitrary domains, inspired by Cartesian immersed boundary methods. We then block encode the many-body convective operator, which describes interacting particles experiencing a force generated by a pair-wise potential given as an inverse power law of the interparticle distance. This work provides concrete recipes that are readily translated into quantum circuits, with depth logarithmic in the total Hilbert space dimension, that block encode operators arising broadly in applications involving the quantum simulation of quantum and classical many-body mechanics.

Kharazi, Tyler [University of California, Berkeley↗
DOE OSTI2022

Nramp: Deprive and conquer?

Solute carriers 11 (Slc11) evolved from bacterial permease (MntH) to eukaryotic antibacterial defense (Nramp) while continuously mediating proton (H+)-dependent manganese (Mn2+) import. Also, Nramp horizontal gene transfer (HGT) toward bacteria led to mntH polyphyly. Prior demonstration that evolutionary rate-shifts distinguishing Slc11 from outgroup carriers dictate catalytic specificity suggested that resolving Slc11 family tree may provide a function-aware phylogenetic framework. Hence, MntH C (MC) subgroups resulted from HGTs of prototype Nramp (pNs) parologs while archetype Nramp (aNs) correlated with phagocytosis. PHI-Blast based taxonomic profiling confirmed MntH B phylogroup is confined to anaerobic bacteria vs. MntH A (MA)’s broad distribution; suggested niche-related spread of MC subgroups; established that MA-variant MH, which carries ‘eukaryotic signature’ marks, predominates in archaea. Slc11 phylogeny shows MH is sister to Nramp. Site-specific analysis of Slc11 charge network known to interact with the protonmotive force demonstrates sequential rate-shifts that recapitulate Slc11 evolution. 3D mapping of similarly coevolved sites across Slc11 hydrophobic core revealed successive targeting of discrete areas. The data imply that pN HGT could advantage recipient bacteria for H+-dependent Mn2+ acquisition and Alphafold 3D models suggest conformational divergence among MC subgroups. It is proposed that Slc11 originated as a bacterial stress resistance function allowing Mn2+-dependent persistence in conditions adverse for growth, and that archaeal MH could contribute to eukaryogenesis as a Mn2+ sequestering defense perhaps favoring intracellular growth-competent bacteria.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Global source apportionment of aerosols into major emission regions and sectors over 1850–2017

Anthropogenic emissions of aerosols and precursor gases have changed significantly in the past few decades around the world. In this study, the Explicit Aerosol Source Tagging (EAST) system is merged into the Energy Exascale Earth System Model version 1 (E3SMv1) to quantify the variations in anthropogenic aerosol concentrations, source contributions, and their subsequent radiative impact in four major emission regions across the globe during 1850–1980, 1980–2010, and 2010–2017. In North America and Europe, changes in anthropogenic PM 2.5 were mainly caused by changes in emissions from local energy and industrial sectors. The local industrial sector caused the largest increase in PM 2.5 in East Asia during 1980–2010 and decrease during 2010–2017. In South Asia, the increase in energy-related emissions dominated the rise in PM 2.5 levels during 1980–2017. During 1850–1980, the increases in emissions from North America contributed to the increase in the European PM 2.5 burden by 1.7 mg m -2 and the sources from the Europe were also responsible for the PM 2.5 burden increase in East Asia and South Asia by about 1.0 mg m -2 . During 1980–2010, East Asia contributed to an increase of 0.4–0.6 mg m -2 in the PM 2.5 burden in North America and Europe, while South Asia contributed about 0.3 mg m -2 . During 2010–2017, the contributions from East Asia to the PM 2.5 burdens in the North America, Europe, and South Asia declined by 0.3–0.6 mg m -2 due to the clean air actions in China, while the contributions from South Asia still increased due to the continuous increase in emissions in South Asia. The historical changes in aerosols had an impact on effective radiative forcing through aerosol–radiation interactions (ERF ari ). During 1980–2010, a decline in North American aerosols resulted in a positive ERF ari change (warming effect) in Europe and a decline in aerosols in Europe caused a warming effect in Russia and northern China. The changes in ERF ari from the increase and decrease in aerosols in China during 1980–2010 and 2010–2017, respectively, are comparable in magnitude. The continuous aerosol increases in South Asia from 1980 to 2017 resulted in negative ERF ari (cooling) changes in South Asia, Southeast Asia, and southern China.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1974

Analysis of wing-body interaction flutter for a preliminary space shuttle design

Subsonic flutter analyses for a preliminary space shuttle design were performed to determine the effect of wing-body aerodynamic interaction on the vehicle flutter speed. It was found that the proximity of the large bodies of the shuttle to the wing reduces critical flutter speed by 11%. Aerodynamic reflection off the bodies is the dominant interaction effect while aerodynamic forces caused by body motion are of secondary importance in most cases. The analyses employed a doublet-lattice representation of the space shuttle, where in the wing and body surfaces were modeled by a lattice of nonplanar lifting surface elements. Axial singularities were introduced to account for body incidence, volume, and camber (slender body) effects. A series of studies on the placement and number of these elements was performed to ensure convergence of the results.

Chipman, R. R.↗