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All sourcesNASA NTRSDOE OSTI
NASA NTRS1992

Viscous and inertial effects at cosmic-ray shocks

To illustrate the effect of the viscous and inertial terms on the structure of cosmic-ray-modified shocks, an analysis of a time-independent 1D shock is presented in which the pressure of the background fluid and the magnetic-field energy density are negligible compared with the cosmic-ray pressure. The effect of the magnetic field on cosmic-ray transport coefficients is retained. The diffusion, viscous and inertial terms work to 'thicken' the shock. When the average magnetic field is negligible and the cosmic-ray transport is isotropic, diffusion is the dominant effect unless the parameters are such that the scattering time becomes comparable to the characteristic times for velocity change in the fluid frame. For a perpendicular shock, where the diffusion is strongly reduced by the magnetic field, the relative magnitude of the viscous effect is increased by a factor about (omega tau) exp 2, leading to the conclusion that cosmic-ray viscosity can be important to the structure of collisionless MHD shocks. In both cases considered, the viscous and inertial terms become important for those parameter ranges where the diffusion approximation begins to break down.

Jokipii, J. R.↗
DOE OSTI2025

Modeling kinetic effects of charged vacancies on electromechanical responses of ferroelectrics: Rayleighian approach

Understanding the time-dependent effects of charged vacancies on the electromechanical responses of materials is at the forefront of research for designing materials exhibiting metal-insulator transitions and memristive behavior. A Rayleighian approach is used to develop a model for studying the nonlinear kinetics of the reaction leading to generation of vacancies and electrons via the dissociation of vacancy-electron pairs. Also, diffusion and elastic effects of charged vacancies are considered to model polarization-electric potential and strain-electric potential hysteresis loops. The model captures multiphysics phenomena by introducing couplings among polarization, the electric potential, stress, strain, and concentrations of charged (multivalent) vacancies and electrons (treated as classical negatively charged particles), where the concentrations can vary due to association-dissociation reactions. A derivation of coupled time-dependent equations based on the Rayleighian approach is presented. Three limiting cases of the governing equations are considered, highlighting the effects of (1) nonlinear reaction kinetics on the generation of charged vacancies and electrons, (2) Vegard's law (i.e., the concentration-dependent local strain) on asymmetric strain-electric potential relations, and (3) coupling between a fast component and the slow component of the net polarization on the polarization-electric-field relations. The Rayleighian approach discussed in this work should pave the way for developing a multiscale modeling framework in a thermodynamically consistent manner while capturing multiphysics phenomena in ferroelectric materials. Published by the American Physical Society 2025

Kumar, Rajeev (ORCID:0000000194943488)↗
DOE OSTI2018

Molecular dynamics studies of fundamental bulk properties of palladium hydrides for hydrogen storage

Solid-state hydrogen storage materials undergo complex phase transformations whose behavior are collectively determined by thermodynamic (e.g., Gibbs free energy), mechanical (e.g., lattice and elastic constants), and mass transport (e.g., diffusivity) properties. These properties depend on the reaction conditions and evolve continuously during (de)hydrogenation. Thus, they are difficult to measure in experiments. Because of this, past progress to improve solid-state hydrogen storage materials has been prolonged. Using PdH x as a representative example for interstitial metal hydride, we have recently applied molecular dynamics simulations to quantify hydrogen diffusion in the entire reaction space of temperature and composition. In this paper, we have further applied molecular dynamics simulations to obtain well-converged expressions for lattice constants, Gibbs free energies, and elastic constants of PdH x at various stages of the reaction. Finally, our studies confirm significant dependence of elastic constants on temperature and composition. Specifically, a new dynamic effect of hydrogen diffusion on elastic constants is discovered and discussed.

08 HYDROGEN↗
NASA NTRS2000

Structure of Laminar Permanently Blue, Opposed-Jet Ethylene-Fueled Diffusion Flames

The structure and state relationships of laminar soot-free (permanently blue) ethylene-fueled diffusion flames at various strain rates were studied both experimentally and computationally using an opposed-jet configuration. Measurements of gas velocities, temperatures, and compositions were carried out along the stagnation stream line. Corresponding predictions of flame structure were obtained, based on numerical simulations using several contemporary reaction mechanisms for methane oxidation. Flame conditions studied included ethylene-fueled opposed-jet diffusion flames having stoichiometric mixture fractions of 0.7 with measurements involving strain rates of 60-240/s and predictions involving strain rates of 0-1140/s at normal temperature and pressure. It was found that measured major gas species concentrations and temperature distributions were in reasonably good agreement with predictions using mechanisms due to GRI-Mech and Peters and that effects of preferential diffusion significantly influence flame structure even when reactant mass diffusivities are similar. Oxygen leakage to fuel-rich conditions and carbon monoxide leakage to fuel-lean conditions both increased as strain rates increased. Furthermore, increased strain rates caused increased fuel concentrations near the flame sheet, decreased peak gas temperatures, and decreased concentrations of carbon dioxide and water vapor throughout the flames. State relationships for major gas species and gas temperatures were found to exist over a broad range of strain rates, providing potential for significant computational simplifications for modeling purposes in some instances.

Lin, K.-C.↗
NASA NTRS2000

Structure of Laminar Permanently Blue, Opposed-Jet Ethylene-Fueled Diffusion Flames

The structure and state relationships of laminar soot-free (permanently blue) ethylene-fueled diffusion flames at various strain rates were studied both experimentally and computationally using an opposed-jet configuration. Measurements of gas velocities, temperatures, and compositions were carried out along the stagnation stream line. Corresponding predictions of flame structure were obtained, based on numerical simulations using several contemporary reaction mechanisms for methane oxidation. Flame conditions studied included ethylene-fueled opposed-jet diffusion flames having stoichiometric mixture fractions of 0.7 with measurements involving strain rates of 60-240/s and predictions involving strain rates of 0-1140/s at normal temperature and pressure. It was found that measured major gas species concentrations and temperature distributions were in reasonably good agreement with predictions using mechanisms due to GRI-Mech and Peters and that effects of preferential diffusion significantly influence flame structure even when reactant mass diffusivities are similar. Oxygen leakage to fuel-rich conditions and carbon monoxide leakage to fuel-lean conditions both increased as strain rates increased. Furthermore, increased strain rates caused increased fuel concentrations near the flame sheet, decreased peak gas temperatures, and decreased concentrations of carbon dioxide and water vapor throughout the flames. State relationships for major gas species and gas temperatures were found to exist over a broad range of strain rates, providing potential for significant computational simplifications for modeling purposes in some instances.

Lin, K.-C.↗
DOE OSTI2018

Insight into Ca-Substitution Effects on O3-Type NaNi 1/3 Fe 1/3 Mn 1/3 O 2 Cathode Materials for Sodium-Ion Batteries Application

O3-type NaNi 1/3 Fe 1/3 Mn 1/3 O 2 (NaNFM) is well investigated as a promising cathode material for sodium-ion batteries (SIBs), but the cycling stability of NaNFM still needs to be improved by using novel electrolytes or optimizing their structure with the substitution of different elements sites. To enlarge the alkali-layer distance inside the layer structure of NaNFM may benefit Na + diffusion. Herein, the effect of Ca-substitution is reported in Na sites on the structural and electrochemical properties of Na 1-x Ca x/2 NFM (x=0, 0.05, 0.1). X-ray diffraction (XRD) patterns of the prepared Na 1-x Ca x/2 NFM samples show single alpha-NaFeO 2 type phase with slightly increased alkali-layer distance as Ca content increases. The cycling stabilities of Ca-substituted samples are remarkably improved. The Na 0.9 Ca 0.05 Ni 1/3 Fe 1/3 Mn 1/3 O 2 (Na 0.9 Ca 0.05 NFM) cathode delivers a capacity of 116.3 mAh g -1 with capacity retention of 92% after 200 cycles at 1C rate. In operando XRD indicates a reversible structural evolution through an O3-P3-P3-O3 sequence of Na 0.9 Ca 0.05 NFM cathode during cycling. Compared to NaNMF, the Na 0.9 Ca 0.05 NFM cathode shows a wider voltage range in pure P3 phase state during the charge/discharge process and exhibits better structure recoverability after cycling. The superior cycling stability of Na 0.9 Ca 0.05 NFM makes it a promising material for practical applications in sodium-ion batteries.

25 ENERGY STORAGE↗
NASA NTRS1986

Resonant electron diffusion as a saturation process of the synchrotron maser instability

The theory of resonant electron diffusion as an effective saturation process of the auroral kilometric radiation has been formulated. The auroral kilometric radiation is assumed to be amplified by the synchrotron maser instability that is driven by an electron distribution of the loss-cone type. The calculated intensity of the saturated radiation is found to have a significantly lower value in comparison with that caused by the quasi-linear diffusion process as an alternative saturation process. This indicates that resonant electron diffusion dominates over quasi-linear diffusion in saturating the synchrotron maser instability.

Lee, M. C.↗
DOE OSTI2018

Detector calibration using through going and stopping muons in the MicroBooNE LArTPC

The MicroBooNE experiment at Fermilab uses a liquid argon time projection chamber (LArTPC) in the Booster Neutrino Beam to search for anomalous production of electron-neutrino-like events and to study neutrino-argon cross sections in the 1 GeV neutrino energy regime. The detector operates at 0.273 kV/cm drift electric field and its TPC has an active mass of 85 tons of liquid argon. One of the main advantages of the LArTPC technology is its ability to reconstruct both particle track direction and energy with very high precision. Effects such as misconfigured or cross-connected TPC wires, space charge effects, electron attenuation, diffusion, and recombination can worsen the energy resolution of the detector. Therefore the detector calibration is of utmost importance to get the correct dE/dx (energy loss per unit track length) measurement. This is crucial for particle identification and in particular the separation of electrons and photons, essential for oscillation analyses. Here we describe a method developed for MicroBooNE to calibrate the detector by correcting for the above mentioned effects. In this analysis first we make the detector response uniform throughout the detector and time using through-going muons. Next stopping muons are used to determine the energy scale and convert dQ/dx to dE/dx.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Grid resolution requirement of chemical explosive mode analysis for large eddy simulations of premixed turbulent combustion

Full Article Figures & data References Citations Metrics Reprints & Permissions Read this article Abstract The grid resolution requirement for trustworthy Chemical Explosive Mode Analysis (CEMA) in Large Eddy Simulation (LES) of premixed turbulent combustion is proposed. Explicit filtering, to emulate the effect of the LES filter, is applied to one-dimensional laminar flame and three-dimensional planar turbulent flames across a wide range of Karlovitz numbers (5 - 239). The identification of the flame front by CEMA is found relatively insensitive to the cell size (Δ), while the combustion mode identification shows more significant sensitivity. Specifically, increasing Δ falsely enhances the auto-ignition and local extinction modes and suppresses the diffusion-assisted mode. Limited dependence of the CEMA performance on the turbulent combustion regime (Karlovitz number) is observed. A simple grid size criterion for reliable CEMA mode identification in LES is proposed as Δ ≲ δ L /2; The criterion can be relaxed to Δ ≲ δ L in the laminar flame limit. Furthermore, theoretical analysis is conducted on an idealised chemistry-diffusion system. The effects of the filtering process and turbulence on the local combustion mode are demonstrated, which is consistent with the numerical observations. Further, by incorporating turbulent combustion models in CEMA, potential improvement in identifying local combustion modes can be expected.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1991

Plasma convection and ion beam generation in the plasma sheet boundary layer

Because of the dawn-dusk electric field E(dd), plasma in the magnetotail convects from the lobe toward the central plasma sheet (CPS). In the absence of space or velocity diffusion due to plasma turbulence, convection would yield a steady state distribution function f = V exp (-2/3) g(v exp 2 V exp 2/3), where V is the flux tube volume. Starting with such a distribution function and a plasma beta which varies from beta greater than 1 in the CPS to beta much smaller than 1 in the lobe, the evolution of the ion distribution function was studied considering the combined effects of ion diffusion by kinetic Alfven waves (KAW) in the ULF frequency range (1-10 mHz) and convection due to E(dd) x B drift in the plasma sheet boundary layer (PSBL) and outer central plasma sheet (OCPS). The results show that, during the early stages after launching the KAWs, a beamlike ion distribution forms in the PSBL and at the same time the plasma density and temperature decrease in the OCPS. Following this stage, ions in the beams convect toward the CPS resulting in an increase of the plasma temperature in the OCPS.

Moghaddam-Taaheri, E.↗
NASA NTRS2001

Large Eddy Simulation of Gravitational Effects on Transitional and Turbulent Gas-Jet Diffusion Flames

The basic objective of this work is to assess the influence of gravity on "the compositional and the spatial structures" of transitional and turbulent diffusion flames via large eddy simulation (LES), and direct numerical simulation (DNS). The DNS is conducted for appraisal of the various closures employed in LES, and to study the effect of buoyancy on the small scale flow features. The LES is based on our "filtered mass density function"' (FMDF) model. The novelty of the methodology is that it allows for reliable simulations with inclusion of "realistic physics." It also allows for detailed analysis of the unsteady large scale flow evolution and compositional flame structure which is not usually possible via Reynolds averaged simulations.

Givi, Peyman↗
DOE OSTI2023

Implementation and verification of a user-defined element (UEL) for coupled thermal-hydraulic-mechanical-chemical (THMC) processes in saturated geological media

Efficient and accurate modeling of the coupled thermal-hydraulic-mechanical-chemical (THMC) processes in various rock formations is indispensable for designing energy geo-structures such as underground repositories for high-level nuclear wastes. Here, this work focuses on developing and verifying an implicit finite element solver for generic coupled THMC problems in geological settings. Starting from the mass, momentum, and energy balance laws, a specialized set of governing equations and a thermoporoelastic constitutive model is derived. This system is then solved by an implicit finite element (FE) scheme. Specifically, the residuals and the Jacobians are scripted in a user-defined element (UEL) subroutine which is then combined with the general-purpose FE software Abaqus Standard to solve initial-boundary value problems. Considering the complexity of the system, the UEL development follows a stepwise manner by first solving the coupled hydraulic-mechanical (HM) and thermal-hydraulic-mechanical (THM) equations before moving on to the full THMC problem. Each implementation step consists of at least one verification test by comparing computed results with closed-form analytical solutions to ensure that the various coupling effects are correctly realized. To demonstrate the robustness of the algorithm and to validate the UEL, a three-dimensional case study is performed with reference to the in-situ heating test of ATLAS at Belgium in 1980s. A hypothetical radionuclide leakage event is then simulated by activating the chemical-concentration degree of freedom and prescribing a constant high concentration at the heater's surface. The model predicts a limited contaminated regime after six years considering both diffusion and advection effects on species transport.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS1999

Combustion of Two-Component Miscible Droplets in Reduced Gravity

This paper presents recent theoretical and experimental results from an ongoing research program that deals with reduced-gravity combustion of bi-component droplets initially in the mm size range or larger. The primary objectives of the research are to study the effects of droplet internal flows, thermal and solutal Marangoni stresses, and species volatility differences on liquid species transport and overall combustion phenomena (e.g., gas-phase unsteadiness, burning rates, sooting, radiation, and extinction). The research program utilizes a reduced-gravity environment so that buoyancy effects are rendered negligible. Use of large droplets also facilitates visualization of droplet internal flows, which is important to this research. This program is a continuation of extensive ground based experimental and theoretical research on bi-component droplet combustion which has been ongoing for several years. The focal point of this research program is a flight experiment (Bi-Component Droplet Combustion Experiment, BCDCE). This flight experiment is still under development. However, supporting ground studies have been performed, and preliminary data have been obtained from flight experiments (Fiber Supported Droplet Combustion Experiment, FSDC-1 and FSDC-2). These flight experiments were performed during the STS-73/USML-2 and STS-94/MSL- I missions. In the experiments, droplets composed of low- and high-volatility species are burned. The low-volatility components are initially present in small amounts. As combustion of a droplet proceeds, the liquid surface mass fraction of the low-volatility component will increase with time, resulting in a sudden and temporary decrease in droplet burning rates as the droplet rapidly heats to temperatures close to the boiling point of the low-volatility component. This decrease in burning rates causes a sudden and temporary contraction of the flame. The decrease in burning rates and the flame contraction can be observed experimentally. Measurements of burning rates as well as the onset time for flame contraction allow effective liquid-phase species diffusivities to be calculated, e.g., using asymptotic theory. A goal of the research is to relate effective liquid species diffusivities to droplet internal flow characteristics. Droplet internal flows will be visualized in future flight and ground-based experiments.

Shaw, B. D.↗
DOE OSTI2019

Effects of Annealing on the Microstructures and Mechanical Properties of Cold-Rolled TB8 Alloy

The microstructure and mechanical properties of TB8 cold-rolled plate with a thickness reduction of 50% during annealing at different temperatures are investigated. The results show that annealing for 1 h below 750 °C does not induce the recrystallization transition, remaining the main texture components of {001} <110>, {113} <110> and {112} <110>. The ellipsoidal ω phase is formed when the alloy is annealed at 400 °C. α phase is formed when the alloy is annealed from 450 to 750 °C. The size and volume fraction of α phase increases first and then declines in control of driving force of phase transformation and diffusion. The synergistic effect of the precipitation of ω phase and α phase and the disappearance of dislocation makes the tensile strength of the plate decrease first, then increase, and finally decrease with the increase in annealing temperature. The change in plasticity is opposite to that of strength.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Strong Local Evaporative Cooling Over Land Due to Atmospheric Aerosols

Abstract Aerosols can enhance terrestrial productivity through increased absorption of solar radiation by the shaded portion of the plant canopy—the diffuse radiation fertilization effect. Although this process can, in principle, alter surface evaporation due to the coupling between plant water loss and carbon uptake, with the potential to change the surface temperature, aerosol‐climate interactions have been traditionally viewed in light of the radiative effects within the atmosphere. Here, we develop a modeling framework that combines global atmosphere and land model simulations with a conceptual diagnostic tool to investigate these interactions from a surface energy budget perspective. Aerosols increase the terrestrial evaporative fraction, or the portion of net incoming energy consumed by evaporation, by over 4% globally and as much as ∼40% regionally. The main mechanism for this is the increase in energy allocation from sensible to latent heat due to global dimming (reduction in global shortwave radiation) and slightly augmented by diffuse radiation fertilization. In regions with moderately dense vegetation (leaf area index >2), the local surface cooling response to aerosols is dominated by this evaporative pathway, not the reduction in incident radiation. Diffuse radiation fertilization alone has a stronger impact on gross primary productivity (+2.18 Pg C y −1 or +1.8%) than on land evaporation (+0.18 W m −2 or +0.48%) and surface temperature (−0.01 K). Our results suggest that it is important for land surface models to distinguish between quantity (change in total magnitude) and quality (change in diffuse fraction) of radiative forcing for properly simulating surface climate.

Chakraborty, TC↗
NASA NTRSDate not supplied

Thermophysical Property Measurements of Indium Iodide Crystals

InI single crystals are a promising room temperature detector material for X-rays and γ-rays. To improve crystal growth of the material by simulations, knowledge of thermophysical properties is essential, and since InI is orthorhombic, the anisotropy has to be taken into account. The temperature dependence of several thermophysical properties have been measured for InI, including the anisotropic thermal expansion, specific heat, and the thermal diffusivity in the b direction. The anisotropic thermal expansion coefficients, determined by X-ray diffraction, were α11=1.03·10-5 K-1, α22= 3.77·10-5 K-1, and α33 = 6.26·10-5 K-1. The specific heat, measured by DSC, was 0.226 J g-1 K-1 at 335K, with a temperature dependence of 9.582·10-5 J g-1 K-2. In the course of the X-ray diffraction and DSC measurements, it was shown that supposed phase changes, reported in older literature, are actually not phase changes but oxidation effects. The thermal diffusivity in the b direction, measured by the Xenon Flash method, was 0.288·10-6 m2s-1 at RT, decreasing to 0.253·10-6 m2 s-1 at 450K. In addition, the volume increase upon melting and the thermal expansion of the melt have been determined.

Martin Volz↗
NASA NTRS2001

Tortuosity measurement and the effects of finite pulse widths on xenon gas diffusion NMR studies of porous media

We have extended the utility of NMR as a technique to probe porous media structure over length scales of approximately 100-2000 microm by using the spin 1/2 noble gas 129Xe imbibed into the system's pore space. Such length scales are much greater than can be probed with NMR diffusion studies of water-saturated porous media. We utilized Pulsed Gradient Spin Echo NMR measurements of the time-dependent diffusion coefficient, D(t), of the xenon gas filling the pore space to study further the measurements of both the pore surface-area-to-volume ratio, S/V(p), and the tortuosity (pore connectivity) of the medium. In uniform-size glass bead packs, we observed D(t) decreasing with increasing t, reaching an observed asymptote of approximately 0.62-0.65D(0), that could be measured over diffusion distances extending over multiple bead diameters. Measurements of D(t)/D(0) at differing gas pressures showed this tortuosity limit was not affected by changing the characteristic diffusion length of the spins during the diffusion encoding gradient pulse. This was not the case at the short time limit, where D(t)/D(0) was noticeably affected by the gas pressure in the sample. Increasing the gas pressure, and hence reducing D(0) and the diffusion during the gradient pulse served to reduce the previously observed deviation of D(t)/D(0) from the S/V(p) relation. The Pade approximation is used to interpolate between the long and short time limits in D(t). While the short time D(t) points lay above the interpolation line in the case of small beads, due to diffusion during the gradient pulse on the order of the pore size, it was also noted that the experimental D(t) data fell below the Pade line in the case of large beads, most likely due to finite size effects.

Non-NASA Center↗