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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

Structure and elasticity of phlogopite under compression: Geophysical implications

We investigated the response of the crystal structure, lattice parameters, and unit-cell volume of hydrous layered silicate phlogopite at conditions relevant to subduction zone settings. We have used first principles simulation based on density functional theory to calculate the equation of state and full elastic constant tensor. Based on the generalized gradient approximation, the full single crystal elastic constant tensor with monoclinic symmetry shows significant anisotropy with the compressional elastic constants: c11 = 181 GPa, c22 = 185 GPa, c33 = 62 GPa, the shear elastic constants c44 = 14 GPa, c55 = 20 GPa, c66 = 68 Ga, and c46 = -6 GPa; the off diagonal elastic constants c12 = 48 GPa, c13 = 12 GPa, c23 = 12 GPa, c15 = -16 GPa, c25 = -5 GPa and c35 = -1 GPa at zero pressure. The elastic anisotropy of phlogopite is larger than most of the layered hydrous phases relevant in the subduction zone conditions. The shear anisotropy, AVS for phlogopite is ~77% at zero pressure condition and although it decreases upon compression it remains relatively high compared to other hydrous phases relevant in the subduction zone settings. We also note that the shear elastic constants for phlogopite are relatively low. Phlogopite also has a high isotropic bulk VP/VS ratio ~2.0. However, the VP/VS ratio also exhibits significant anisotropy with values as low as 1.49. Thus, phlogopite bearing metasomatized mantle could readily explain unusual VP/VS ratio as observed from seismological studies from the mantle wedge regions of the subduction zone.

Chheda, Tanvi↗
DOE OSTI2020

Fluid model for the piezothermal effect

When a gas in an externally imposed potential field is compressed, temperature gradients appear. This has been called the piezothermal effect. It is possible to analytically calculate the time-dependent behavior of the piezothermal effect using a linearized fluid model. Quantitative differences between the fluid-model results and previous numerical calculations can be explained by the effects of viscosity and heat conductivity. Here, the fluid model casts the piezothermal effect as a spectrum of buoyancy oscillations, which yields new physical insights into the effect.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Xenon Hydrate as an Analog of Methane Hydrate in Geologic Systems Out of Thermodynamic Equilibrium

Methane hydrate occurs naturally under pressure and temperature conditions that are not straightforward to replicate experimentally. Xenon has emerged as an attractive laboratory alternative to methane for studying hydrate formation and dissociation in multiphase systems, given that it forms hydrates under milder conditions. However, building reliable analogies between the two hydrates requires systematic comparisons, which are currently lacking. We address this gap by developing a theoretical and computational model of gas hydrates under equilibrium and nonequilibrium conditions. We first compare equilibrium phase behaviors of the Xe·H 2 O and CH 4 ·H 2 O systems by calculating their isobaric phase diagram, and then study the nonequilibrium kinetics of interfacial hydrate growth using a phase field model. Our results show that Xe·H 2 O is a good experimental analog to CH 4 ·H 2 O, but there are key differences to consider. In particular, the aqueous solubility of xenon is altered by the presence of hydrate, similar to what is observed for methane; but xenon is consistently less soluble than methane. Xenon hydrate has a wider nonstoichiometry region, which could lead to a thicker hydrate layer at the gas-liquid interface when grown under similar kinetic forcing conditions. For both systems, our numerical calculations reveal that hydrate nonstoichiometry coupled with hydrate formation dynamics leads to a compositional gradient across the hydrate layer, where the stoichiometric ratio increases from the gas-facing side to the liquid-facing side. Our analysis suggests that accurate composition measurements could be used to infer the kinetic history of hydrate formation in natural settings where gas is abundant.

58 GEOSCIENCES↗
DOE OSTI2022

Modification of the Loss Cone for Energetic Particles in the Earth's Inner Magnetosphere

The behavior of energetic particles in the Earth's dipole and stretched magnetic-field models is explored with a focus on the shift of the atmospheric loss cone away from the magnetic-field direction and on non-adiabatic behavior occurring when the particle gyroradius becomes comparable with the gradient scale length of the local magnetic field. It is shown that the equatorial loss cone is aberrated away from the magnetic-field direction (pitch angle of 0°) by the perpendicular drift of a charged particle (which is referred to as the “Mozer transform” described in Mozer (1966, https://doi.org/10.1029/JZ071i011p02701). It is found that the Mozer coordinate transformation in pitch-angle/gyrophase-angle space better organizes the behavior of bounce times, mirror altitudes, drift speeds, and first adiabatic invariant. It also describes the loss-cone shift accurately for a certain range of values of the adiabaticity parameter ϵ, defined by the ratio of the particle gyroradius to the local radius of curvature of the magnetic field. For particles with larger ϵ, the Mozer transform (evaluated with the standard gradient-curvature drift) breaks down and the “central trajectory” theory can be used to calculate the angular shift of the loss cone, which now includes an Earthward shift. When ϵ becomes relatively large, stochastic field line curvature (FLC) scattering occurs: we show the intimate connection between the strength of FLC scattering and the loss-cone shift. Finally, by comparing ion orbits in the dipole and Tsyganenko (Ts89 and Ts04) magnetic fields, we conclude that the loss cone of ring-current ions is significantly modified during geomagnetically active times.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Machine learning of 27Al NMR electric field gradient tensors for crystalline structures from DFT

NMR crystallography has emerged as a promising technique for the determination and refinement of atomic coordinates in crystal structures. The crystal structure of compounds containing quadrupolar nuclei, such as 27Al, can be improved by directly comparing solid-state NMR measurements to DFT computations of the electric field gradient (EFG) tensor. The non-negligible computational cost of these first-principles calculations limits the applicability of this method to all but the most well-defined structures. We developed a fast, low-cost machine learning model to predict EFG parameters based on local structural motifs and elemental parameters. We computed 8081 EFG tensors from 1681 27Al crystalline solids using DFT and benchmarked them against 105 experimentally measured 27Al sites. Surprisingly, simple local geometric features dominate the predictive performance of the resulting random-forest model, yielding an R2 value of 0.98 and an RMSE of 0.61 MHz for CQ, the quadrupolar coupling constant. This model accuracy should enable pre-refining future structural assignments before finally validating with first-principles calculations. Such a catalogue of 27Al NMR tensors can serve as a tool for researchers assigning complex NMR spectra influenced by the nuclear electric quadrupole interaction.

Sun, He↗
DOE OSTI2018

Contribution of electrolyte in nanoscale electrolysis of pure and buffered water by particulate photocatalysis

Photocatalysis using semiconductor powders in suspension performs reduction and oxidation reactions at nanometer-scale distances. Such short distances between the reduction (cathode) and the oxidation (anode) sites enable photocatalytic water splitting to generate H 2 and O 2 from pure water without a supporting electrolyte, which is otherwise impossible in conventional electrode systems due to the high solution resistance. A CrO x /Pt/SrTiO 3 model photocatalyst achieves high efficiency under UV irradiation in ultra-pure water splitting at rates (>1 μmol-H 2 per cm 2 per h) corresponding to electrocatalysis on the order of mA cm -2 . The introduction of an unbuffered supporting electrolyte did not improve the photocatalytic rates, consistent with the negligible ohmic losses (<1 mV) numerically calculated using the Poisson–Nernst–Planck equations. The Nernstian potential loss resulting from pH gradients became apparent at high photocatalytic rates (>100 mV when rate >1 μmol-H 2 per cm 2 per h) even when the distance between redox sites was below 10 nm. Substantial improvements in photocatalytic rates were observed when buffer ions were introduced into near-neutral pH media by not only circumventing pH gradients but introducing kinetically facile H + reduction to H 2 instead of the kinetically sluggish direct reduction of H 2 O to H 2 . In this work, the quantitative descriptions of the electric potential, concentration gradients, and catalytic performance in nanoscale water electrolysis are presented with emphasis on (1) the advantages of performing redox reactions at the nanoscale, (2) the use of electrolyte engineering at near-neutral pH as a universal and effective strategy, and (3) the effectiveness of transferring knowledge from electrocatalysis to photocatalysis, where the potential is quantitatively defined regarding the former and poorly quantified regarding the latter.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Ultra-sensitive pressure dependence of bandgap of rutile-GeO{sub 2} revealed by many body perturbation theory

The reported values of bandgap of rutile GeO{sub 2} calculated by the standard density functional theory within local-density approximation (LDA)/generalized gradient approximation (GGA) show a wide variation (∼2 eV), whose origin remains unresolved. Here, we investigate the reasons for this variation by studying the electronic structure of rutile-GeO{sub 2} using many-body perturbation theory within the GW framework. The bandgap as well as valence bandwidth at Γ-point of rutile phase shows a strong dependence on volume change, which is independent of bandgap underestimation problem of LDA/GGA. This strong dependence originates from a change in hybridization among O-p and Ge-(s and p) orbitals. Furthermore, the parabolic nature of first conduction band along X-Γ-M direction changes towards a linear dispersion with volume expansion.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Effect of sintering treatment on structural and magnetic properties of Ni{sub 0.5}Co{sub 0.5}Fe{sub 2}O{sub 4} ferrites

Two sets of Ni{sub 0.5}Co{sub 0.5}Fe{sub 2}O{sub 4} ferrites were synthesized using sol-gel method. Both the samples were heat treated at different temperatures. The effect of sintering treatment analyzed on structural and magnetic properties. X-ray diffraction (XRD) and scanning electron microscope (SEM) were used for structural analysis. Alternating gradient magnetometer (AGM) is used for magnetic measurements. In structural analysis, grains size is calculated using Debye - Scherrer’s formula and Williamson-Hall (W-H) plot. From both the techniques, grain size is found nearly same and increased in size with increase sintering temperature. Increased particle size is confirmed from SEM micrographs. Strain value is calculated from intercept of W-H plot. In both the samples, compressive strain in nature is found. Magnetic properties were also varying under different heat treatment. The change in magnetic properties with change in structural change at different sintering treatment is discussed in this report.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

On the interaction between turbulence and a planar rarefaction

The modeling of turbulence, whether it be numerical or analytical, is a difficult challenge. Turbulence is amenable to analysis with linear theory if it is subject to rapid distortions, i.e., motions occurring on a timescale that is short compared to the timescale for nonlinear interactions. Such an approach (referred to as rapid distortion theory) could prove useful for understanding aspects of astrophysical turbulence, which is often subject to rapid distortions, such as supernova explosions or the free-fall associated with gravitational instability. As a proof of principle, a particularly simple problem is considered here: the evolution of vorticity due to a planar rarefaction in an ideal gas. Analytical solutions are obtained for incompressive modes having a wave vector perpendicular to the distortion; as in the case of gradient-driven instabilities, these are the modes that couple most strongly to the mean flow. Vorticity can either grow or decay in the wake of a rarefaction front, and there are two competing effects that determine which outcome occurs: entropy fluctuations couple to the mean pressure gradient to produce vorticity via baroclinic effects, whereas vorticity is damped due to the conservation of angular momentum as the fluid expands. Whether vorticity grows or decays depends upon the ratio of entropic to vortical fluctuations at the location of the front; growth occurs if this ratio is of order unity or larger. In the limit of purely entropic fluctuations in the ambient fluid, a strong rarefaction generates vorticity with a turbulent Mach number on the order of the rms of the ambient entropy fluctuations. The analytical results are shown to compare well with results from two- and three-dimensional numerical simulations. Analytical solutions are also derived in the linear regime of Reynolds-averaged turbulence models. This highlights an inconsistency in standard turbulence models that prevents them from accurately capturing the physics of rarefaction-turbulence interaction. In addition to providing physical insight, the solutions derived here can be used to verify algorithms of both the Reynolds-averaged and direct numerical simulation variety. Finally, dimensional analysis of the equations indicates that rapid distortion of turbulence can give rise to two distinct regimes in the turbulent spectrum: a distortion range at large scales where linear distortion effects dominate, and an inertial range at small scales where nonlinear effects dominate.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Nonlinear dynamics and transport driven by energetic particle instabilities using a gyro-Landau closure model *

Abstract Energetic particle (EP) destabilized Alfvén eigenmode (AE) instabilities are simulated for a DIII-D experimental case with a pulsed neutral beam using a gyro-Landau moments model which introduces EP phase-mixing effects through closure relations. This provides a computationally efficient reduced model which is applied here in the nonlinear regime over timescales that would be difficult to address with more complete models. The long timescale nonlinear evolution and related collective transport losses are examined including the effects of zonal flow/current generation, nonlinear energy cascades, and EP profile flattening. The model predicts frequencies and mode structures that are consistent with experimental observations. These calculations address issues that have not been considered in previous modelling: the EP critical gradient profile evolution in the presence of zonal flows/currents, and the dynamical nature of the saturated state. A strong level of intermittency is present in the predicted instability-driven transport; this is connected to the zonal flow growth and decay cycles and nonlinear energy transfers. Simulation of intermittent AE-enhanced EP transport will be an important issue for the protection of plasma facing components in the next generation of fusion devices.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

On the origin of the DIII-D L-H power threshold isotope effect

Abstract The increased low to high confinement mode (L to H-mode) power threshold P L H in DIII-D low collisionality hydrogen plasmas (compared to deuterium) is shown to result from lower impurity (carbon) content, consistent with reduced (mass-dependent) physical and chemical sputtering of graphite. Trapped gyro-Landau fluid (TGLF) quasilinear calculations and local non-linear gyrokinetic CGYRO simulations confirm stabilization of ion temperature gradient (ITG) driven turbulence by increased carbon ion dilution as the most important isotope effect. In the plasma edge, electron non-adiabaticity is also predicted to contribute to the isotope dependence of thermal transport and P L H , however its effect is subdominant compared to changes from impurity isotopic behavior. This L-H power threshold reduction with increasing carbon content at low collisionality is in stark contrast to high collisionality results, where additional impurity content appears to increase the power necessary for H-mode access.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Historical review and proof-of-concept future method demonstration of adaptive mesh refinement in nuclear engineering for increased fidelity and computational efficiency

As the nuclear industry's use of computational tool increases, the need for increased fidelity and computational efficiency is well known. While most approaches to increased fidelity rely on applying a fine mesh over the problem domain, a more efficient method is to apply an adaptive mesh refinement (AMR) algorithm to the mesh definition. In the field of nuclear engineering, AMR has previously been used in conjunction with deterministic methods, including: S{sub N} transport methods, Lattice Boltzmann Methods, and COMSOL. The future of AMR in nuclear engineering is to couple it to a Monte Carlo code with the goal of reducing calculation time. A proof-of-concept example yielded positive results for using the gradient of the flux as a refinement criteria. The refinement criteria was varied from 0.01 to 0.10, which yielded a recommended range of 0.01 to 0.04, and the number of refinement iterations was varied from 0 to 7, with diminishing returns seen after 5 iterations. After the success of the proof-of-concept exercise, work began on creating a full program coupling MCNP6.2 and the AMR algorithm in the deal.II library. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2019

Determination of the N$_f$=12 step scaling function using Möbius domain wall fermions

We calculate the renormalized step scaling function for twelve fundamental flavors nonperturbatively by determining the gradient flow coupling on gauge field configurations generated with dynamical stout-smeared M\"obius domain wall fermions and Symanzik gauge action. Using Zeuthen, Symanzik, and Wilson flow we measure the energy density with three different operators. Our updated analysis is based on up to five volume pairs ranging from L 4 =8 4 up to 32 4 . Predictions for the infinite volume extrapolated step scaling function based on different flows and operators are mutually consistent. Our new results confirm the previously observed significant discrepancy with staggered fermion simulations in a wide range of the renormalized coupling.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Neutron Electric Dipole Moments with Clover Fermions

We present preliminary results for the contributions to the neutron EDM arising from the QCD θ-term, the Weinberg three-gluon and the quark chromo-EDM operators from our ongoing lattice calculations using clover valence quarks on the MILC HISQ lattices. We use the gradient-flow technique to smooth the lattices and renormalize the gluonic operators, and use the Schwinger source method to incorporate the quark chromo-EDM interactions in the quark propagator. For the QCD θ-term and the Weinberg three-gluon operator, we report results in the gradient-flow scheme from 8 ensembles at four lattice spacings and three pion masses, including 2 physical pion mass ensembles. For the quark chromo-EDM, unrenormalized results are presented at two lattice spacings, a=0.12 and 0.09 fm, and two pion masses, M π =310 MeV and 220 MeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

INSTABILITY OF NON-UNIFORM TOROIDAL MAGNETIC FIELDS IN ACCRETION DISKS

We present a new type of instability that is expected to drive magnetohydrodynamic (MHD) turbulence from a purely toroidal magnetic field in an accretion disk. It is already known that in a differentially rotating system, the uniform toroidal magnetic field is unstable due to magnetorotational instability (MRI) under a non-axisymmetric and vertical perturbation, while it is stable under a purely vertical perturbation. Contrary to the previous study, this paper proposes an unstable mode completely confined to the equatorial plane, driven by the expansive nature of the magnetic pressure gradient force under a non-uniform toroidal field. The basic nature of this growing eigenmode, which we name “magneto-gradient driven instability,” is studied using linear analysis, and the corresponding nonlinear evolution is then investigated using two-dimensional ideal MHD simulations. Although a single localized magnetic field channel alone cannot provide sufficient Maxwell stress to contribute significantly to the angular momentum transport, we find that the mode coupling between neighboring toroidal fields under multiple localized magnetic field channels drastically generates a highly turbulent state and leads to the enhanced transport of angular momentum, which is comparable to the efficiency seen in previous studies on MRIs. This horizontally confined mode may play an important role in the saturation of an MRI through complementray growth with the toroidal MRIs and coupling with magnetic reconnection.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1977

Grain disruption in interstellar hydromagnetic shocks

The observed abundance variations of Ca, Fe, Si, and Ti in intermediate-velocity interstellar gas suggest that grains have been disrupted in clouds with velocities as low as 20 to 50 km/s. A simplified hydromagnetic shock model for such clouds is described; the dynamical equations for charged grains in the postshock region are derived, including the collisional drag and 'betatron-acceleration' effect of a magnetic-field gradient; and the fraction of grains destroyed in evaporative collisions with other grains is calculated. It is found that for shocks of 20 to 50 km/s in which the fractional H-ionization remains low, 3-10% of the grain material may be destroyed - sufficient to explain in part the heavy-element depletion pattern in intermediate velocity clouds and the well-known correlation of N(Ca II)/N(Na I) with cloud velocity.

Shull, J. M.↗
NASA NTRS1981

A new solution-adaptive grid generation method for transonic airfoil flow calculations

The clustering algorithm is controlled by a second-order, ordinary differential equation which uses the airfoil surface density gradient as a forcing function. The solution to this differential equation produces a surface grid distribution which is automatically clustered in regions with large gradients. The interior grid points are established from this surface distribution by using an interpolation scheme which is fast and retains the desirable properties of the original grid generated from the standard elliptic equation approach.

Nakamura, S.↗