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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 1,693 records · Page 94
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Validation study of RWM stability in DIII-D high- β N plasmas

The n = 1 (n is the toroidal mode number) resistive wall mode (RWM) stability is numerically investigated for two DIII-D high-β N discharges 176440 and 172461, utilizing the MARS-F (Liu et al 2000 Phys. Plasmas 7 3681) and MARS-K (Liu et al 2008 Phys. Plasmas 15 112503) codes. Systematic validation efforts are attempted, for the first time, for discharges with very slow or vanishing toroidal flow for a large fraction of the plasma volume. While gaining physics insights in accessing stable operation regime at β N exceeding the Troyon no-wall limit in these slow-rotation experiments, the predictive capability of fluid and non-perturbative magnetohydrodynamic-kinetic hybrid models for the RWM is further confirmed. The MARS-F fluid model, with a strong but numerically tunable viscosity mimicking ion Landau damping of parallel sound waves, finds complete stabilization of the n = 1 RWM in the considered DIII-D plasmas under the experimental flow conditions. Similarly, either full stabilization (for discharge 176440) or marginal stability (for discharge 172461) of the mode is computed by the MARS-K hybrid model, which is first-principle based without free model parameters. In particular, all drift kinetic resonances, including those of thermal and energetic particles, are found to synergistically act to marginally stabilize the RWM in discharge 172461. These MARS-F/K modeling results explain the experimentally observed stable operational regime in DIII-D, as far as the RWM stability is concerned. Extensive numerical sensitivity studies, with respect to the plasma toroidal flow speed as well as the radial location of the resistive wall, are also carried out to further support the validation study.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2009

Determination of Chemical Kinetic Rate Constants of a Model for Carbothermal Processing of Lunar Regolith Simulant Using Methane

We have previously developed a chemical conversion model of the carbothermal processing of lunar regolith using methane to predict the rate of production of carbon monoxide. In this carbothermal process, gaseous methane is pyrolyzed as it flows over the hot surface of a molten zone of lunar regolith and is converted to carbon and hydrogen. Hydrogen is carried away by the exiting stream of gases and carbon is deposited on the melt surface. The deposited carbon mixes with the melt and reacts with the metal oxides in it to produce carbon monoxide that bubbles out of the melt. In our model, we assume that the flux of carbon deposited is equal to the product of the surface reaction rate constant gamma and the concentration of methane adjacent to the melt surface. Similarly, the rate of consumption of carbon per unit volume in the melt is equal to the product of the melt reaction rate constant k and the concentrations of carbon and metal oxide in the melt. In this paper, we describe our effort to determine gamma and k by comparison of the predictions from our model with test data obtained by ORBITEC (Orbital Technologies Corporation). The concentration of methane adjacent to the melt surface is a necessary input to the model. It is inferred from the test data by a mass balance of methane, adopting the usual assumptions of the continuously-stirred-tank-reactor model, whereby the average concentration of a given gaseous species equals its exit concentration. The reaction rates gamma and k have been determined by a non-linear least-squares fit to the test data for the production of carbon monoxide and the fraction of the incoming methane that is converted. The comparison of test data with our model predictions using the determined chemical kinetic rate constants provides a consistent interpretation of the process over the full range of temperatures, pressures, and methane flow rates used in the tests, thereby increasing our confidence to use the model for scale-up purposes.

Balasubramaniam, R↗
DOE OSTI2022

Effects of oxygen on the adsorption/oxidation of aqueous Sb(III) by Fe-loaded biochar: An X-ray absorption spectroscopy study

Fe-loaded biochar (FeBC) has been considered for Sb(III) adsorption, but the effects of oxygen (O 2 ) on the adsorption need further investigation. Liquid-/solid-phase analyses were conducted to investigate the role of O 2 in the Sb(III) adsorption by FeBC. The adsorption was best described by the pseudo-second-order (PSO) model for kinetic results and by the Langmuir model for thermodynamic results. More than 96.8 % of Sb(III) was adsorbed by FeBC, and available O 2 increased the liquid-phase Sb(III) oxidation efficiency by 2.1–7.5 times. The peak changes at ~1640 and 3450 cm -1 in FTIR spectra indicated the occurrence of inner-sphere complexation between Sb(III)/Sb(V) and hydroxyl (–OH)/carboxyl (–COOH) groups in FeBC under aerobic and anaerobic conditions. Fe/Sb X-ray absorption spectroscopy (XAS) analysis results showed aqueous Sb(III) complexed to the edge-sharing Fe(III)-O-Fe(III) in FeBC. Regardless of whether O 2 was available or not, solid-phase edge-sharing Fe(III)-O-Sb(V) complexes (~3.05 Å), which had lower toxicity and migration ability than aqueous Sb(III), formed through a ligand-to-metal charge-transfer (LMCT) process. More than 91 % of adsorbed Sb(III) was oxidized to edge-sharing Fe(III)-O-Sb(V) complexes in 3 h. Additionally, the Sb(V) from liquid-phase oxidation could also directly complex to the Fe(III)-O-Fe(III) and form edge-sharing Fe(III)-O-Sb(V) complexes. Here these results provide evidence to inform further FeBC application for the Sb-contaminated water treatment.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1991

Air oxidation of hydrazine. 1. Reaction kinetics on natural kaolinites, halloysites, and model substituent layers with varying iron and titanium oxide and O- center contents

Air oxidation of hydrazine was studied by using a group of kaolinites, halloysites, and substituent oxides as models for the tetrahedral and octahedral sheets. The rate was found to be linear with oxygen. The stoichiometry showed that oxygen was the primary oxidant and that dinitrogen was the only important nitrogen-containing product. The rates on kaolinites were strongly inhibited by water. Those on three-dimensional silica and gibbsite appeared not to be. That on a supposedly layered silica formed from a natural kaolinite by acid leaching showed transitional behavior--slowed relative to that expected from a second-order reaction relative to that on the gibbsite and silica but faster than those on the kaolinites. The most striking result of the reaction was the marked increase in the rate of reaction of a constant amount of hydrazine as the amount of clay was increased. The increase was apparent (in spite of the water inhibition at high conversions) over a 2 order of magnitude variation of the clay weight. The weight dependence was taken to indicate that the role of the clay is very important, that the number of reactive centers is very small, or that they may be deactivated over the course of the reaction. In contrast to the strong dependence on overall amount of clay, the variation of amounts of putative oxidizing centers, such as structural Fe(III), admixed TiO2 or Fe2O3, or O- centers, did not result in alteration of the rate commensurate with the degree of variation of the entity in question. Surface iron does play some role, however, as samples that were pretreated with a reducing agent were less active as catalysts than the parent material. These results were taken to indicate either that the various centers interact to such a degree that they cannot be considered independently or that the reaction might proceed by way of surface complexation, rather than single electron transfers.

NASA Discipline Number 52-20↗
DOE OSTI2017

A kinetic study of the fast micro-pyrolysis of hybrid poplar

Here, hybrid poplar from the clone DN34 was studied to determine the rate of production of bio-oil species with respect to time during the fast pyrolysis process. 300–660 ug samples were pyrolyzed using a micropyrolzer at 500 °C at very high heating rates and very short vapor residence times. Individual poplar samples were run in triplicate at discrete time points ranging from 1 to 20 s in the micropyrolzer. Several bio-oil compounds from each individual sample were analyzed using GC/MS. Select bio-oil compounds, derived from the hemicellulose, cellulose, and lignin fractions of the wood, were used to determine their rates of production from thermal degradation of the biomass. These rates were quantified using standards to determine the weight percent relative to the original raw biomass with respect to time. Pyrolysis kinetic reaction models were fit to this experimental data in order to determine suitability of each model. A first order exponential decay model for degradation of the solid biomass was fit against the data along with a six-step consecutive degradation model previously developed by our group. The experimental data suggests that compounds derived from the hemicellulose are produced at faster rates than that of the lignin or cellulose fractions of the wood, consistent with prior data from thermogravimetric analysis (TGA). When applying the first order exponential decay model, the reaction rates calculated did prove that holocellulose compounds reaction rates were approximately twice that of the lignin compounds reaction rate but did not provide the best fit. The six-step degradation model provided a better fit to all of the biooil compounds and char data, and the stoichiometric parameters derived from the model fit showed that the first three reactions involved mostly the hemicellulose derived compounds while reaction steps 4–6 released cellulose- and lignin-derived compounds.

09 BIOMASS FUELS↗
DOE OSTI2024

Radial drift of plasma blobs in a toroidal magnetic field with fully kinetic and reduced fluid models

In curved magnetic geometries, field-aligned regions of enhanced plasma pressure and density, termed ‘blobs,’ move as coherent filaments across the magnetic field lines. Coherent blobs account for a significant fraction of transport at the edges of magnetic fusion experiments and arise in naturally-occurring space plasmas. This work examines the dynamics of blobs with a fully kinetic electromagnetic particle-in-cell code and with a drift-reduced fluid code. In low-beta regimes with moderate blob speeds, good agreement is found in the maximum blob velocity between the two simulation schemes and simple analytical estimates. The fully kinetic code demonstrates that blob speeds saturate near the initial sound speed, which is a regime outside the validity of the reduced fluid model.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Radial drift of plasma blobs in a toroidal magnetic field with fully kinetic and reduced fluid models

Abstract In curved magnetic geometries, field-aligned regions of enhanced plasma pressure and density, termed ‘blobs,’ move as coherent filaments across the magnetic field lines. Coherent blobs account for a significant fraction of transport at the edges of magnetic fusion experiments and arise in naturally-occurring space plasmas. This work examines the dynamics of blobs with a fully kinetic electromagnetic particle-in-cell code and with a drift-reduced fluid code. In low-beta regimes with moderate blob speeds, good agreement is found in the maximum blob velocity between the two simulation schemes and simple analytical estimates. The fully kinetic code demonstrates that blob speeds saturate near the initial sound speed, which is a regime outside the validity of the reduced fluid model.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Physics-guided machine learning approaches to predict the ideal stability properties of fusion plasmas

One of the biggest challenges to achieve the goal of producing fusion energy in tokamak devices is the necessity of avoiding disruptions of the plasma current due to instabilities. The disruption event characterization and forecasting (DECAF) framework has been developed in this purpose, integrating physics models of many causal events that can lead to a disruption. Two different machine learning approaches are proposed to improve the ideal magnetohydrodynamic (MHD) no-wall limit component of the kinetic stability model included in DECAF. First, a random forest regressor (RFR), was adopted to reproduce the DCON computed change in plasma potential energy without wall effects for a large database of equilibria from the national spherical torus experiment (NSTX). This tree-based method provides an analysis of the importance of each input feature, giving an insight into the underlying physics phenomena. Secondly, a fully-connected neural network has been trained on sets of calculations with the DCON code, to get an improved closed form equation of the no-wall β limit as a function of the relevant plasma parameters indicated by the RFR. The neural network has been guided by physics theory of ideal MHD in its extension outside the domain of the NSTX experimental data. The estimated value has been incorporated into the DECAF kinetic stability model and tested against a set of experimentally stable and unstable discharges. Moreover, the neural network results were used to simulate a real-time stability assessment using only quantities available in real-time. Finally, the portability of the model was investigated, showing encouraging results by testing the NSTX-trained algorithm on the mega ampere spherical tokamak (MAST).

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Liouvillian dynamics of the open Schwinger model: String breaking and kinetic dissipation in a thermal medium

Understanding the dynamics of bound state formation is one of the fundamental questions in confining quantum field theories such as Quantum Chromodynamics (QCD). One hadronization mechanism that has garnered significant attention is the breaking of a string initially connecting a fermion and an antifermion. Deepening our understanding of real-time string-breaking dynamics with simpler, lower dimensional models like the Schwinger model can improve our understanding of the hadronization process in QCD and other confining systems found in condensed matter and statistical systems. Here in this paper, we consider the string-breaking dynamics within the Schwinger model and investigate its modification inside a thermal medium, treating the Schwinger model as an open quantum system coupled to a thermal environment. Within the regime of weak coupling between the system and environment, the real-time evolution of the system can be described by a Lindblad evolution equation. We analyze the Liouvillian gaps of this Lindblad equation and the time dependence of the system’s von Neumann entropy. We observe that the late-time relaxation rate decreases as the environment correlation length increases. Moreover, when the environment correlation length is infinite, the system exhibits two steady states, one in each of the sectors with definite charge-conjugation-parity (CP) quantum numbers. For parameter regimes where an initial string breaks in vacuum, we observe a delay of the string breaking in the medium, due to kinetic dissipation effects. Conversely, in regimes where an initial string remains intact in vacuum time evolution, we observe string breaking (melting) in the thermal medium. We further discuss how the Liouvillian dynamics of the open Schwinger model can be simulated on quantum computers and provide an estimate of the associated Trotter errors.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Perovskite Sorbent Oxygen Separation Modeling with MFiX

This document chronicles the development and implementation of computational kinetic rate models that capture absorption and desorption characteristics of the National Energy Technology Laboratory (NETL) developed perovskite, Sr 1-x Ca x FeO 3-δ . Two paths to create accurate kinetic rates were followed: (1) an isothermal rate approach where thermogravimetric (TGA) data are recast as oxygen capacities through a pseudo-second order Lagergren equation (He et al., 2009); and (2) a more traditional Arrhenius approach where experimental data are fit with a power law model to derive associate activation energies (Bulfin et al., 2020a). For reference, the mathematics and associate experimental strategies that support these derivations are included in this report. In addition, computational fluid dynamics (CFD) models were developed to utilize both kinetic rate formulations and applied to simulate oxygen uptake and release in small scale scenarios. The program Multiphase Flow with interphase eXchanges (MFiX) was used to create: (1) discrete element method (DEM) simulations of a single tube of granular perovskite experiencing isothermal O 2 -absorption; and desorption and (2) two-fluid-model (TFM) non-isothermal simulations of perovskite O 2 -absorption and desorption tubes that share a wall. Conjugate heat transfer between steel walled tubes and the perovskite bed were managed with user-defined functions. As the project moves to simulating larger scale devices that will require more robust conjugate heat transfer methods, developed kinetic rates and associate methodologies have been recast for use in the ANSYS Fluent CFD program.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Coupling solidification kinetics with phase-behavior computations in hydrodynamic simulations of high-pressure, dynamic-compression processes

In this study, we report a numerical scheme to integrate models for the kinetics of solidification processes together with phase-behavior computations in the context of continuum-scale hydrodynamic simulations. The objective of the phase-behavior computations is to determine the pressure and temperature, given the following three sets of inputs: (1) an appropriate equation of state to describe our system, (2) the phase fraction(s) produced by the kinetic models, (3) and the volume and internal energy obtained by solving the conservation equations that govern the hydrodynamic behavior. The kinetics are assumed to be governed by the Kolmogorov–Johnson–Mehl–Avrami equation, and the nucleation and growth rates that enter into that equation are functions of the pressure and temperature produced by the phase-behavior computations. Our formulation allows for the fluid and solid phases to be at different temperatures (thermal nonequilibrium) and pressures (arising from surface-tension-induced Laplace contributions). The formulation is presented in a fairly general setting that is independent of any particular material, although we demonstrate it in some examples related to high-energy-density science applications where materials are rapidly compressed to pressures exceeding several gigapascals in less than a microsecond. We conclude with a critical evaluation of our approach and provide suggestions for future work to improve the predictive capabilities and generality of the models.

42 ENGINEERING↗
DOE OSTI2024

Modeling stochastic fluctuations in relativistic kinetic theory

Using the information current, we develop a Lorentz-covariant framework for modeling equilibrium fluctuations in relativistic kinetic theory in the grand-canonical ensemble. The resulting stochastic theory is proven to be causal and covariantly stable, and its predictions do not depend on the choice of spacetime foliation used to define the grand-canonical probabilities. As expected, in a box containing N > 5 particles, Boltzmann’s molecular chaos postulate is broken with (almost exact) probability N -1/2 , leading to a breakdown of the Boltzmann equation in small systems. Here, we also verify that, in ultrarelativistic gases, transient hydrodynamics already accounts for at least 80% of the equilibrium fluctuations of the stress-energy tensor at a given time. Finally, we compute the correlators at nonequal times for two selected collision kernels: that of a chemically active diluted solution, and that of ultrarelativistic scalar particles self-interacting via a quartic potential. For the former, we compute the density-density correlators analytically in real space, and dehydrodynamization of the stochastic theory is proven to occur whenever the mean free path diverges at high energy.

Astronomy & Astrophysics↗
DOE OSTI2017

Thermal Degradation Investigation of Polyurethane Elastomers using Thermal Gravimetric Analysis - Gas Chromatography/Mass Spectrometry

The thermal degradation of two polyurethane elastomers was investigated via thermal gravimetric analysis coupled with gas chromatography/ma ss spectrometry. Decomposition occur s in a multi - step fashion with similar onset temperatures for both materials. Apparent activation energy plots were calculated inside Model - Free Kinetics software and utilized to construct conversion and isothermal conversion tables . These tables predicted material degradation as a function of temperature and time. Isothermal experiments were performed and found to be in good agreement with the predictions made from the Model - Free Kinetic s software package. Volatile products evolved during the multistep decomposition were captured at various times and analyzed using the coupled gas chromatography/mass spectrometry system . This analysis demonstrated strong correlation between the degradation products and known decomposition mechanisms for polyurethanes.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Modeling Hydrogen Evolution Reaction Kinetics through Explicit Water–Metal Interfaces

Despite the apparent simplicity of the hydrogen evolution reaction (HER) and the decades of research into it, controversy remains in the literature regarding the identity of the active site and the competition between the Heyrovsky and Tafel steps. In this work, we use charge-extrapolated ab initio simulations with explicit water in conjunction with mean-field microkinetic modeling to explore the mechanism for HER on both close-packed (111) and stepped (211) transition metals. First, we show that atop H*, beyond a monolayer of hollow H*, is unlikely to play a role in the HER mechanism, given its very positive adsorption energies. The energetics suggests the Volmer–Heyrovsky mechanism to predominate on fcc transition metals under typical operating conditions. Here, we evaluate our theoretical results vs several experimental observations. We show that the Volmer–Heyrovsky mechanism predicts an activity volcano with its peak at a H* binding ΔG H* ≈ 0 eV, consistent with experiment. In contrast, the Volmer–Tafel volcano shows a broad rate plateau between ΔG H* ≈ 0 eV and ΔG H* ≈ – 0.4 eV. We find our theoretical Tafel slopes to be consistent with experimental ones on a range of transition metals. We show that, in line with experimental observations, the introduction of a CO(g) atmosphere shifts the strong binding metals toward the weak binding leg. Our study suggests that the simple thermodynamic approach to HER activity still holds, even when a detailed kinetic picture is considered.

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

Benchmark of the KGMf with a coupled Boltzmann equation solver

The Kinetic Global Model framework (KGMf) is an open-source general-purpose global model (spatially averaged) simulation code developed to explore the reaction kinetics and pathways in plasma discharge systems. It contains species continuity and electron energy balance equations, with a time-dependent evaluated electron energy distribution function (EEDF) for electron impact reactions. The EEDF is utilized to determine the rate coefficients for electron impact reactions, which can have profound impact on the temporal evolutions of plasma parameters. Previously, the EEDF was commonly assumed as Maxwellian or an analytical function of the effective electron temperature. In this work, the KGMf is coupled with a Boltzmann equation (BE) solver to self-consistently compute the EEDF. The EEDF evolution frequency is determined based on relative changes of the reduced electric field. The KGMf is benchmarked with the ZDPlasKin code based on high-pressure low-temperature argon plasma discharge cases. Additionally, the temporal evolutions of reduced electric field, electron temperature, EEDF, reaction rates, and species densities, are obtained and compared under different discharge conditions, showing good agreement between the KGMf and the ZDPlasKin simulations. The application of the KGMf for predicting breakdown times in high power microwave discharges is also presented, which shows qualitative agreement with particle-in-cell simulations. The KGMf can be further applied for more complicated plasma discharge systems, where the reaction kinetics are more intricate (e.g., plasma-assisted combustion systems).

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1979

A kinetic approach to magnetospheric modeling

The earth's magnetosphere is caused by the interaction between the flowing solar wind and the earth's magnetic dipole, with the distorted magnetic field in the outer parts of the magnetosphere due to the current systems resulting from this interaction. It is surprising that even the conceptually simple problem of the collisionless interaction of a flowing plasma with a dipole magnetic field has not been solved. A kinetic approach is essential if one is to take into account the dispersion of particles with different energies and pitch angles and the fact that particles on different trajectories have different histories and may come from different sources. Solving the interaction problem involves finding the various types of possible trajectories, populating them with particles appropriately, and then treating the electric and magnetic fields self-consistently with the resulting particle densities and currents. This approach is illustrated by formulating a procedure for solving the collisionless interaction problem on open field lines in the case of a slowly flowing magnetized plasma interacting with a magnetic dipole.

Whipple, E. C., Jr.↗