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All sourcesNASA NTRSDOE OSTI
NASA NTRS1997

Probabilistic Micromechanics and Macromechanics for Ceramic Matrix Composites

The properties of ceramic matrix composites (CMC's) are known to display a considerable amount of scatter due to variations in fiber/matrix properties, interphase properties, interphase bonding, amount of matrix voids, and many geometry- or fabrication-related parameters, such as ply thickness and ply orientation. This paper summarizes preliminary studies in which formal probabilistic descriptions of the material-behavior- and fabrication-related parameters were incorporated into micromechanics and macromechanics for CMC'S. In this process two existing methodologies, namely CMC micromechanics and macromechanics analysis and a fast probability integration (FPI) technique are synergistically coupled to obtain the probabilistic composite behavior or response. Preliminary results in the form of cumulative probability distributions and information on the probability sensitivities of the response to primitive variables for a unidirectional silicon carbide/reaction-bonded silicon nitride (SiC/RBSN) CMC are presented. The cumulative distribution functions are computed for composite moduli, thermal expansion coefficients, thermal conductivities, and longitudinal tensile strength at room temperature. The variations in the constituent properties that directly affect these composite properties are accounted for via assumed probabilistic distributions. Collectively, the results show that the present technique provides valuable information about the composite properties and sensitivity factors, which is useful to design or test engineers. Furthermore, the present methodology is computationally more efficient than a standard Monte-Carlo simulation technique; and the agreement between the two solutions is excellent, as shown via select examples.

Murthy, Pappu L. N.↗
DOE OSTI2020

The carboxylation status of osteocalcin has important consequences for its structure and dynamics

The carboxylation status of Osteocalcin (Ocn) not only influences formation and structure in bones but also has important endocrine functions affecting energy metabolism and expenditure. In this study, the role of γ-carboxylation of the glutamate residues in the structure-dynamics-function relationship in Ocn is investigated. Three forms of Ocn, differentially carboxylated at the Glu-17, 21 and 24 residues, along with a mutated form of Ocn carrying Glu/Ala mutations, are modeled and simulated using molecular dynamics (MD) simulation in the presence of calcium ions. Characterization of the global conformational dynamics of Ocn, described in terms of the orientational variations within its 3-helical domain, highlights large structural variations in the non-carboxylated osteocalcin (nOcn). The bi-carboxylated Ocn (bOcn) and tri-carboxylated (tOcn) species, in contrast, display relatively rigid tertiary structures, with the dynamics of most regions strongly correlated. Radial distribution functions calculated for both bOcn and tOcn show long-range ordering of the calcium ion distribution around the carboxylated glutamate (γGlu) residues, likely playing an important role in promoting stability of these Ocns. Additionally, the same calcium ions are observed to coordinate with neighboring γGlu, better shielding their negative charges and in turn stabilizing these systems more than do the singly coordinating calcium ions observed in the case of nOcn. bOcn is also found to exhibit a more helical C-terminal structure, that has been shown to activate its cellular receptor GPRC6A, highlighting the allosteric role of Ocn carboxylation in modulating the stability and binding potential of the active C-terminal. Furthermore, the carboxylation status of Ocn as well and its calcium coordination appear to have a direct influence on Ocn structure and dynamics, possibly leading to the known differences in Ocn biological function.

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

Measurement of the Z boson production cross-section in proton-lead collisions at $\sqrt{s_{\textrm{NN}}}$ = 8.16 TeV

This article presents the first measurement of the differential Z-boson production cross-section in the forward region using proton-lead collisions with the LHCb detector. The dataset was collected at a nucleon-nucleon centre-of-mass energy of $\sqrt{s_{NN}}$ = 8.16 TeV in 2016, corresponding to an integrated luminosity of 30.8 nb –1 . The forward-backward ratio and the nuclear modification factors are measured together with the differential cross-section as functions of the Z boson rapidity in the centre-of-mass frame, the transverse momentum of the Z boson and a geometric variable $\phi$*. The results are in good agreement with the predictions from nuclear parton distribution functions, providing strong constraining power at small Bjorken-x.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Physical, numerical, and computational challenges of modeling neutrino transport in core-collapse supernovae

The proposal that core collapse supernovae are neutrino driven is still the subject of active investigation more than 50 years after the seminal paper by Colgate and White. The modern version of this paradigm, which we owe to Wilson, proposes that the supernova shock wave is powered by neutrino heating, mediated by the absorption of electron-flavor neutrinos and antineutrinos emanating from the proto-neutron star surface, or neutrinosphere. Neutrino weak interactions with the stellar core fluid, the theory of which is still evolving, are flavor and energy dependent. The associated neutrino mean free paths extend over many orders of magnitude and are never always small relative to the stellar core radius. Thus, neutrinos are never always fluid like. Instead, a kinetic description of them in terms of distribution functions that determine the number density of neutrinos in the six-dimensional phase space of position, direction, and energy, for both neutrinos and antineutrinos of each flavor, or in terms of angular moments of these neutrino distributions that instead provide neutrino number densities in the four-dimensional phase-space subspace of position and energy, is needed. In turn, the computational challenge is twofold: (i) to map the kinetic equations governing the evolution of these distributions or moments onto discrete representations that are stable, accurate, and, perhaps most important, respect physical laws such as conservation of lepton number and energy and the Fermi–Dirac nature of neutrinos and (ii) to develop efficient, supercomputer-architecture-aware solution methods for the resultant nonlinear algebraic equations. In this review, we present the current state of the art in attempts to meet this challenge.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Properties of carbon up to 10 million kelvin from Kohn-Sham density functional theory molecular dynamics

Accurately modeling dense plasmas over wide-ranging conditions of pressure and temperature is a grand challenge critically important to our understanding of stellar and planetary physics as well as inertial confinement fusion. In this work, we employ Kohn-Sham density functional theory (DFT) molecular dynamics (MD) to compute the properties of carbon at warm and hot dense matter conditions in the vicinity of the principal Hugoniot. In particular, we calculate the equation of state (EOS), Hugoniot, pair distribution functions, and diffusion coefficients for carbon at densities spanning 8 g/$\mathrm{cm^3}$ to 16 g/$\mathrm{cm^3}$ and temperatures ranging from 100 kK to 10 MK using the Spectral Quadrature method. Here, we find that the computed EOS and Hugoniot are in good agreement with path integral Monte Carlo results and the sesame database. Additionally, we calculate the ion-ion structure factor and viscosity for selected points. All results presented are at the level of full Kohn-Sham DFT-MD, free of empirical parameters, average-atom, and orbital-free approximations employed previously at such conditions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Customizable Scale-Out Key-Value Stores

Enterprise KV stores are often not well suited for HPC applications, and thus cumbersome end-to-end KV design customization is required to meet the needs of modern HPC applications. To this end, in this article we present bespoKV, an adaptive, extensible, and scale-out KV store framework. bespoKV decouples the KV store design into the control plane for distributed management and the data plane for local data store. For the control plane, bespoKVprovides pre-built modules, called controlets, supporting common distributed functionalities (e.g., replication, consistency, and topology) and their various combinations. This decoupling allows bespoKV to take a user-provided single-server KV store, called a datalet, and transparently enables a scalable and fault-tolerant distributed KV store service. The resulting distributed stores are also adaptive to consistency or topology requirement changes and can be easily extended for new types of services. Such specializations enable innovative uses of KV stores in HPC applications, especially for emerging applications that utilize KV-friendly workloads. We evaluate bespoKV in a local testbed as well as in a public cloud settings. Experiments show that bespoKV-enabled distributed KV stores scale horizontally to a large number of nodes, and performs comparably and sometimes 1.2× to 2.6× better than the state-of-the-art systems.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1976

Angular distribution of particle fluxes in rotating systems

Charged-particle pitch-angle distributions at one point on a magnetic drift surface in a rapidly rotating axisymmetric mirroring system (such as Jupiter's magnetosphere would be in the absence of the 10-deg dipole tilt) are related to those at another point by Liouville's theorem. If the distribution function in the rotating frame is gyrotropic; i.e., if it is independent of the phase angle of the gyration, it is gyrotropic at all points on that drift surface. Examples are given of 'pancake', 'dumbbell', and isotropic distributions when they are observed from the nonrotating frame at different points on a drift surface.

Northrop, T. G.↗
NASA NTRS1991

Non-Maxwellian electron distributions in models of the solar atmosphere

In this paper, the solar models of Fontenla et al. (1990) are extended to coronal temperatures using optically thin radiative losses and a semicircular loop geometry. The effects of a non-Maxwellian high-energy tail of the electron distribution function is tested by performing a Fokker-Planck calculation of the tail. The results show that the downward conductive heat flux is very clsoe to that given by Braginskii (1965) for small departures from a Maxwellian distribution. The effects of the high-energy tail of the electron distribution on element ionization are computed and found to be negligible for all ionization states of O, Ne, and Si. It is concluded that, for quiet sun loop models in stationary energy balance, the ionization state of all elements is not significantly affected by the non-Maxwellian tail of the electron velocity distribution, and that the heat flux can be computed by considering only small first-order departures from the Maxwellian distribution.

Macneice, P.↗
NASA NTRS2000

Mass Spectrometric and Langmuir Probe Measurements in Inductively Coupled Plasmas in Ar, CHF3/Ar and CHF3/Ar/O2 Mixtures

Absolute fluxes and energy distributions of ions in inductively coupled plasmas of Ar, CHF3/Ar, and CHF3/Ar/O2 have been measured. These plasmas were generated in a Gaseous Electronics Conference (GEC) cell modified for inductive coupling at pressures 10-50 mTorr and 100-300 W of 13.56 MHz radio frequency (RF) power in various feedgas mixtures. In pure Ar plasmas, the Ar(+) flux increases linearly with pressure as well as RF-power. Total ion flux in CHF3 mixtures decreases with increase in pressure and also CHF3 concentration. Relative ion fluxes observed in the present studies are analyzed with the help of available cross sections for electron impact ionization and charge-exchange ion-molecule reactions. Measurements of plasma potential, electron and ion number densities, electron energy distribution function, and mean electron energy have also been made in the center of the plasma with a RF compensated Langmuir probe. Plasma potential values are compared with the mean ion energies determined from the measured ion energy distributions and are consistent. Electron temperature, plasma potential, and mean ion energy vary inversely with pressure, but increase with CHF3 content in the mixture.

Kim, J. S.↗
NASA NTRS2017

Direct Radiative Effect of Aerosols Based on PARASOL and OMI Satellite Observations

Accurate portrayal of the aerosol characteristics is crucial to determine aerosol contribution to the Earth's radiation budget. We employ novel satellite retrievals to make a new measurement-based estimate of the shortwave direct radiative effect of aerosols (DREA), both over land and ocean. Global satellite measurements of aerosol optical depth, single-scattering albedo (SSA), and phase function from PARASOL (Polarization and Anisotropy of Reflectances for Atmospheric Sciences coupled with Observations from a Lidar) are used in synergy with OMI (Ozone Monitoring Instrument) SSA. Aerosol information is combined with land-surface bidirectional reflectance distribution function and cloud characteristics from MODIS (Moderate Resolution Imaging Spectroradiometer) satellite products. Eventual gaps in observations are filled with the state-of-the-art global aerosol model ECHAM5-HAM2. It is found that our estimate of DREA is largely insensitive to model choice. Radiative transfer calculations show that DREA at top-of-atmosphere is −4.6 +/- 1.5 W/sq m for cloud-free and −2.1 +/- 0.7 W/sq m for all-sky conditions, during year 2006. These fluxes are consistent with, albeit generally less negative over ocean than, former assessments. Unlike previous studies, our estimate is constrained by retrievals of global coverage SSA, which may justify different DREA values. Remarkable consistency is found in comparison with DREA based on CERES (Clouds and the Earth's Radiant Energy System) and MODIS observations.

Globalsatellite measurements↗
DOE OSTI2022

Energetics of hydroxylbastnäsite solid solutions, La 1-$\chi$ Nd $\chi$ CO 3 OH

Bastnäsites (LnCO 3 (F,OH)) are a group of common rare earth elements (REE)-bearing minerals and are one of the primary global sources of REE. Due to the chemical similarities among REE, bastnӓsites tend to occur as solid solutions instead of end members in REE containing ores. To better understand the processes and the mechanisms of formation of such deposits, it is essential to determine the thermodynamic properties of bastnӓsites, including hydroxylbastnӓsite (LnCO 3 OH) solid solutions. In this work, we performed detailed structural and calorimetric investigations on synthetic hexagonal La–Nd hydroxylbastnӓsite (La 1-$\chi$ NdCO 3 OH, $\chi$ = 0, 0.25, 0.5, 0.75, 1) solid solutions. X-ray diffraction confirms the crystal structure of the solid solution series in the $\ P$6 space group, and pair distribution function (PDF) analysis reveals local bonding environments characterized by three different types of 9-coordinated metal-oxygen polyhedra. Unit cell parameters of La1–xNdxCO3OH exhibit a nearly linear relation with the Nd content x, suggesting a random distribution of La and Nd in the structure. Their standard enthalpies of formation (Δ$\ H$° f ) were determined by high temperature oxide melt drop solution calorimetry, from which the enthalpies of mixing (Δ$\ H$ mix ) were derived. The Δ$\ H$ mix can be fitted by a regular solution model with an interaction parameter of 12.58 ± 0.16 kJ/mol, suggesting enthalpic metastability of La1–xNdxCO3OH relative to the two endmembers. Combining entropy and enthalpy, we further estimated the Gibbs free energies of mixing (Δ$\ G$ mix ) at relevant temperatures, revealing favorable temperatures under which the intermediate La 1-$\chi$ NdCO 3 OH phases can be stabilized. Such entropy-driven stabilization, as is consistent with our geochemical modeling results, may explain the enhancement of thermal stability of the solid solutions in nature. Additionally, the temperature range constrained from this study may be used to estimate the thermal history of REE bastnӓsite deposit.

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

Aqueous solvation of the chloride ion revisited with density functional theory: impact of correlation and exchange approximations

The specificity of aqueous halide solvation is fundamental to a wide range of bulk and interfacial phenomena spanning from biology to materials science. Halide polarizability is thought to drive the ion specificity, and if so, it is essential to have an accurate description of the electronic properties of halide ions in water. To this end, the solvation of the chloride anion, Cl - has been reinvestigated with state-of-the-art density functional theory. Specifically, the PBE-D3, PBE0-D3, and SCAN functionals have been employed to probe the impact of correlation and exchange approximations. Anticipating the findings, adding exact exchange improves the electronic structure, but simultaneously significantly reduces the Cl - polarizability, resulting in an over-structured Cl–O radial distribution function (RDF) and longer water H-bond lifetimes to Cl - . SCAN does not yield as much improvement in the energetics of Cl - relative to bulk water, but does result in a smaller reduction of the polarizability and thus a less structured Cl–O RDF, which agrees better with experiment. Special consideration is therefore warranted in assessing the impact of exchange on the energy, charge density, and the charge density response when designing and testing hybrid functionals for aqueous halide solvation.

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

Field reversal in low pressure, unmagnetized radio frequency capacitively coupled argon plasma discharges

In general, the radio frequency (rf) electric field within a sheath points toward the metal electrode in low pressure, unmagnetized rf electropositive capacitively coupled plasma (CCP) glow discharges. This is due to the large ratio of electron to ion mobility and the formation of an ion sheath. In this work, we studied, using fully kinetic particle-in-cell simulations, a reversed electric field induced by the strong secondary electron emission during the phase of sheath collapse in a high-voltage rf-driven low pressure CCP glow discharge. We explored the transition behavior of the formation of field reversal as a function of driving voltage amplitude and found that field reversal starts to form at around 750 V, for a discharge with an electrode spacing of 4 cm at 10 mTorr argon pressure driven at 13.56 MHz. Accordingly, the energy distribution function of electrons incident on the electrode shows peaks from around 3 to 10 eV while varying the driving voltage from 150 to 2000 V, showing potentially beneficial effects in plasma material processing where relatively directional electrons are preferred to solely thermal diffusion electrons.

Physics↗
NASA NTRS1972

Interstellar helium in interplanetary space

The velocity distribution function of He(+) in the solar wind at 1 AU is calculated with the assumption that the source is photoionization of a cold (T = 100 K), neutral interstellar wind. If the spiral magnetic field is noise free, the velocity distribution is diffuse and would not produce a peak at 4(E over Q) sub H in an E over Q particle spectrum. If the velocity of the interstellar wind with respect to the sun lies in the ecliptic, a large variation of the He(+) number density with respect to ecliptic longitude is expected.

Feldman, W. C.↗
NASA NTRS1977

Departures of the electron energy distribution from a Maxwellian in hydrogen. I - Formulation and solution of the electron kinetic equation. II - Consequences

The problem of calculating the steady-state free-electron energy distribution in a hydrogen gas is considered in order to study departures of that distribution from a Maxwellian at sufficiently low degrees of ionization. A model kinetic equation is formulated and solved analytically for the one-particle electron distribution function in a steady-state partially ionized hydrogen gas, and it is shown that the formal solution can be accurately approximated by using the WKB method. The solutions obtained indicate that the high-energy tail of the distribution is susceptible to distortion by imbalanced inelastic collisions for ionization fractions not exceeding about 0.1 and that such departures from a Maxwellian can lead to significant changes in the collisional excitation and ionization rates of ground-state hydrogen atoms. Expressions for the electron-hydrogen collision rates are derived which explicitly display their dependence on the hydrogen departure coefficients. The results are applied in order to compare self-consistent predictions with those based on the a priori assumption of a Maxwellian distribution for models of the thermal ionization equilibrium of hydrogen in the optically thin limit, spectral-line formation by a gas consisting of two-level atoms, and radiative transfer in finite slabs by a gas of four-level hydrogen atoms.

Shoub, E. C.↗
NASA NTRS1983

Nonlinear energy flow in a beam-plasma system

The three-dimensional character of the beam-plasma instability is investigated. The true beam-electron distribution function is resolved with a novel directional energy analyzer. The electron plasma waves are observed to develop a large spread in perpendicular wave numbers and damp in a relatively short distance producing an energetic electron tail on the background distribution. The damping is believed to be due to strong ion fluctuations which produce an anomalous resistivity.

Whelan, D. A.↗
NASA NTRS1990

The electron signature of parallel electric fields

Dynamics Explorer I High-Altitude Plasma Instrument electron data are presented. The electron distribution functions have characteristics expected of a region of parallel electric fields. The data are consistent with previous test-particle simulations for observations within parallel electric field regions which indicate that typical hole, bump, and loss-cone electron distributions, which contain evidence for parallel potential differences both above and below the point of observation, are not expected to occur in regions containing actual parallel electric fields.

Burch, J. L.↗