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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
NASA NTRS2011

Bursty Precipitation Driven by Chorus Waves

The electron precipitation bursts have been shown to be a major sink for the radiation belt relativistic electrons. As underlying mechanism of such bursts, we propose particle scattering into the loss cone due to nonlinear resonance interaction between electrons and chorus. Stochastic heating due to the coupling leads to diffusion in pitch angle, and the rate of diffusion would be sufficient to account for the emptying of the Earth's radiation belt over the time of the main phase of geomagnetic storms. The results obtained in the present paper account for a strong energy dependence in the electron precipitation event and the correlation between the energization and loss processes on macroscopic timescales, which is primarily attributed to the cooperative effects of the coupling. This mechanism of chorus scattering should produce pitch angle distributions that are energy-dependent and butterfly-shaped. The calculated timescales and the total energy input to the atmosphere from precipitating relativistic electrons are in reasonable agreement with experimental data.

Khazanov, G. V.↗
NASA NTRS1973

Theory of the phase anomaly in the thermosphere

Discussion of the temperature-density phase anomaly on the basis of a quasi-three-dimensional model in which the thermosphere dynamics associated with wind circulation is considered in a self-consistent form. Included in this analysis are the first three harmonics, which involve nonlinear coupling between diurnal and semidiurnal tides. It is shown that the phase anomaly with exospheric temperature peaks near 1600 LT and mass density peaks between 1400 and 1445 LT can be reproduced in a self-consistent theory without invoking ad hoc assumptions and boundary conditions that would mask the physical processes to be explored. A number of factors and processes are found to contribute to the phase anomaly, including the semidiurnal and particularly the terdiurnal components, heat advection, diffusion, and energy coupling with the lower atmosphere.

Mayr, H. G.↗
NASA NTRS1994

Transverse particle acceleration and diffusion in a planetary magnetic field

A general model of particle acceleration by plasma waves coupled with adiabatic radial diffusion in a planetary magnetic field is developed. The model assumes that a spectrum of lower hybird waves is present to resonantly accelerate ions transverse to the magnetic field. The steady state Green's function for the combined radial diffusion and wave acceleration equation is found in terms of a series expansion. The results provide a rigorous demonstration of how a quasi-Maxwellian distribution function is formed in the absence of particle collisons and elucidate the nature of turbulent heating of magnetospheric plasmas. The solution is applied to the magnetosphere of Neptune for which a number of examples are given illustrating how the spectrum of pickup N(+) ions from Triton evolves.

Barbosa, D. D.↗
DOE OSTI2024

Diffusion-Limited Kinetics in Reactive Systems

A proper representation of chemical kinetics is vital to understanding, modeling, and optimizing many important chemical processes. In liquid and surface phases, where diffusion is slow, the rate at which the reactants diffuse together limits the overall rate of many elementary reactions. Commonly, the textbook Smoluchowski theory is utilized to estimate effective rate coefficients in the liquid phase. On surfaces, modelers commonly resort to much more complex and expensive Kinetic Monte Carlo (KMC) simulations. Here, in this study, we extend the Smoluchowski model to allow the diffusing species to undergo chemical reactions and derive analytical formulas for the diffusion-limited rate coefficients for 3D, 2D, and 2D/3D interface cases. With these equations, we are able to demonstrate that when species react faster than they diffuse they can react orders of magnitude faster than predicted by Smoluchowski theory, through what we term “the reactive transport effect”. We validate the derived steady-state equations against particle Monte Carlo (PMC) simulations, KMC simulations, and non-steady-state solutions. Furthermore, using PMC and KMC simulations, we propose corrections that agree with all limits and the computed data for the 2D and 2D/3D interface steady-state equations, accounting for unique limitations in the associated derived equations. Additionally, we derive equations to handle couplings between diffusion-limited rate coefficients in reaction networks. We believe these equations should make it possible to run much more accurate mean-field simulations of liquids, surfaces, and liquid–surface interfaces accounting for diffusion limitations and the reactive transport effect.

Johnson, Matthew Sean↗
DOE OSTI2022

Protein drift-diffusion dynamics and phase separation in curved cell membranes and dendritic spines: Hybrid discrete-continuum methods

We develop methods for investigating protein drift-diffusion dynamics in heterogeneous cell membranes and the roles played by geometry, diffusion, chemical kinetics, and phase separation. Our hybrid stochastic numerical methods combine discrete particle descriptions with continuum-level models for tracking the individual protein drift-diffusion dynamics when coupled to continuum fields. We show how our approaches can be used to investigate phenomena motivated by protein kinetics within dendritic spines. The spine geometry is hypothesized to play an important biological role regulating synaptic strength, protein kinetics, and self-assembly of clusters. We perform simulation studies for model spine geometries varying the neck size to investigate how phase-separation and protein organization is influenced by different shapes. We also show how our methods can be used to study the roles of geometry in reaction-diffusion systems including Turing instabilities. Furthermore, our methods provide general approaches for investigating protein kinetics and drift-diffusion dynamics within curved membrane structures.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1971

Ablation and radiation coupled viscous hypersonic shock layers, volume 1

The results for a stagnation-line analysis of the radiative heating of a phenolic-nylon ablator are presented. The analysis includes flow field coupling with the ablator surface, equilibrium chemistry, a step-function diffusion model and a coupled line and continuum radiation calculation. This report serves as the documentation, i e. users manual and operating instructions for the computer programs listed in the report.

Engel, C. D.↗
NASA NTRS2019

Source of the Bursty Bulk Flow Diffuse Aurora: Electrostatic Cyclotron Harmonic and Whistler Waves in the Coupling of Bursty Bulk Flows to Auroral Precipitation

Electron cyclotron harmonic (ECH) and whistler chorus waves are recognized as the two mechanisms responsible for the resonant wave‐particle interactions necessary to precipitate plasma sheet electrons into the ionosphere, producing the diffuse Aurora. Previous work has demonstrated ECH waves dominate electron scattering at L shells >8, while whistler chorus dominates scattering at L shells L < 8. However, we find from Time History of Events and Macroscale (THEMIS) Interactions during Substorms observations of fast flows at L = 12 that oblique whistler chorus emissions play the dominant role in scattering electrons. Previous works have identified whistler‐mode waves within fast flows that are produced by an electron temperature anisotropy Te,⊥/Te,||> 1, consistent with electron betatron acceleration. Here, however, we find whistler chorus emissions throughout an interval of fast flows where Te,⊥/Te,||< 1. Parallel electron beams account for the enhanced parallel electron temperature and serve as the instability mechanism for the whistler chorus. The parallel electron beams and associated cigar‐shaped distributions are consistent with Fermi acceleration at dipolarizations in fast flows. We demonstrate that the scattering efficiency of the whistler chorus exceeds that of ECH waves, which THEMIS also detects during the fast flows. The obliquity of the whistler waves permits efficient scattering of lower‐energy electrons into the diffuse aurora. We conclude that Fermi acceleration of electrons provides one important free‐energy source for the wave‐particle interactions responsible for coupling plasma sheet electrons into the diffuse aurora during substorm conditions.

Wendel, D. E.↗
NASA NTRS2018

Three Stage Cool Flame Droplet Burning Behavior of n-Alkane Droplets at Elevated Pressure Conditions: Hot, Warm and Cool Flame

Transient, isolated n-alkane droplet combustion is simulated at elevated pressure for helium-diluent substituted-air mixtures. We report the presence of unique quasi-steady, three-stage burning behavior of large sphero-symmetric n-alkane droplets at these elevated pressures and helium substituted ambient fractions. Upon initiation of reaction, hot-flame diffusive burning of large droplets is initiated that radiatively extinguishes to establish cool flame burning conditions in nitrogen/oxygen “air” at atmospheric and elevated pressures. However, at elevated pressure and moderate helium substitution for nitrogen ( X He > 20%), the initiated cool flame burning proceeds through two distinct, quasi-steady-state, cool flame burning conditions. The classical “Hot flame ” ( ∼1500 K) radiatively extinguishes into a “Warm flame ” burning mode at a moderate maximum reaction zone temperature ( ∼ 970 K), followed by a transition to a lower temperature ( ∼765 K), quasi-steady “Cool flame ” burning condition. The reaction zone (“flame”) temperatures are associated with distinctly different yields in intermediate reaction products within the reaction zones and surrounding near-field, and the flame-standoff ratios characterizing each burning mode progressively decrease. The presence of all three stages first appears with helium substitution near 20%, and the duration of each stage is observed to be strongly dependent on helium substitutions level between 20–60%. For helium substitution greater than 60%, the hot flame extinction is followed by only the lower temperature cool flame burning mode. In addition to the strong coupling between the diffusive loss of both energy and species and the slowly evolving degenerate branching in the low and negative temperature coefficient (NTC) kinetic regimes, the competition between the low-temperature chain branching and intermediate-temperature chain termination reactions control the “Warm” and “Cool ” flame quasi-steady conditions and transitioning dynamics.

Droplet Combustion↗
DOE OSTI2021

Drying model of a high salt content cementitious waste form: Effect of capillary forces and salt solution

Highlights: • Drying model for a high salt content cementitious waste form is developed. • Water vapor diffusion and capillary liquid flow are distinguished. • Capillary and salt solution effects are considered in vapor-liquid equilibrium. A water transport model coupling capillary liquid flow with vapor diffusion is developed to describe the drying process for a cementitious waste form with high salinity porewater. Vapor-liquid equilibrium is formulated as the driving force for vapor diffusion and the model accounts for pore capillary and high salinity effects on water thermodynamic activity. Pore filling and porewater surface tension as a function of pore size distribution and water saturation have been quantified for the material. Geochemical speciation modeling is used to simulate porewater activity as a function of composition over the range of saturation. The theoretical relationship between relative humidity and water saturation generally agrees with experimental measurement, and the developed model is capable of predicting drying rates under various external relative humidity conditions. The model was developed to be incorporated into reactive transport models considering the effects of drying such as salt redistribution and efflorescence.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A Phase-Field Study on Internal to External Oxidation Transition in High-Temperature Structural Alloys

Structural alloys applied at high temperatures rely on an external dense layer of oxide scale for protection. As some reactive alloy components are selectively oxidized internally, understanding how these dispersed metal oxide particles reach the surface to form a protective scale—the so-called internal to external oxidation transition—is crucial for designing these alloys. While the literature is replete with experimental studies on oxidation of alloys, there is a lack of computational studies in this realm due to the complex nature of coupled reaction and diffusion processes in multicomponent multi-phase alloy systems. In this work, we apply a recently developed phase-field model to simulate the oxidation processes under different compositions and nucleation scenarios to gain insights into how a continuous oxide scale can be established. The results show that while alloy composition is critical for internal to external oxidation transition, the oxide nuclei size, shape and distribution also have significant impact on the transition kinetics.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Effects of unburnt reaction progress on stretch flame dynamics under elevated temperatures

Flames in practical combustors and engines are inevitably subject to the effects of upstream chemical reaction progress and stretch, induced by elevated thermodynamic conditions and flow non-uniformities, respectively. Recent shock tube experiments and simulation studies on flame propagation have shown that flame speed under engine-relevant conditions can be enhanced with non-negligible upstream chemical reaction progress, especially when low-temperature heat release is involved in the unburnt mixture. On the other hand, depending on the mixture equivalence ratio and diluents, nonequidiffusion (including the non-unity Lewis number effect and the preferential diffusion effect) can couple with the flame stretch to fundamentally affect the flame propagation, which can manifest as either facilitation or suppression. Depending on the transport property of a reacting mixture, there hence can be either inhibition or promotion from unburnt reaction progress and stretch effects on flame propagation. In the current work, through one-dimensional numerical simulations of transient planar and spherical flames of n-heptane/air under elevated thermodynamic conditions, the combined effects of upstream chemical reaction progress and stretch on flame propagation are investigated. Results show that for both lean and rich n-heptane/air mixtures, flame speed can be substantially promoted with reaction progress, while the rich mixtures can exhibit opposite stretch dependence after first-stage ignition. Different definitions of effective Lewis number are adopted to explain the change in Markstein length for spherical flame in lean and rich mixtures reformed by the low temperature chemistry. Further, this work fills an important gap in laminar premixed flame research relevant to practical combustion systems and can provide useful insight into local turbulent flame behaviors and phi-sensitivity in engine combustion.

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

Multiscale Reactive Model for 1,3,5-Triamino-2,4,6-trinitrobenzene Inferred by Reactive MD Simulations and Unsupervised Learning

When high-energy-density materials are subjected to thermal or mechanical insults at extreme conditions (shock loading), a coupled response between the thermo-mechanical and chemical behaviors is systematically induced. Herein we develop a reaction model for the fast chemistry of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) at the mesoscopic scale, where the chemical behavior is determined by underlying microscopic reactive simulations. The slow carbon cluster formation is not discussed in the present work. All-atom reactive molecular dynamics (MD) simulations are performed with the ReaxFF potential, and a reduced-order chemical kinetics model for TATB is fitted to isothermal and adiabatic simulations of single crystal chemical decomposition. Unsupervised machine learning techniques based on non-negative matrix factorization are applied to MD trajectories to model the decomposition kinetics of TATB in terms of a four-component model. The associated heats of reaction are fit to the temperature evolution from adiabatic decomposition trajectories. Using a chemical species analysis, we show that non-negative matrix factorization captures the main chemical decomposition steps of TATB and provides an accurate estimation of their evolution with temperature. The final analytical formulation, coupled to a diffusion term, is incorporated into a continuum formalism, and simulation results are compared one-to-one against MD simulations of 1D reaction propagation along different crystallographic directions and with different initial temperatures. A good agreement is found for both the temporal and spatial evolution of the temperature field.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Local and Global Sensitivity Analysis of a Reactive Transport Model Simulating Floodplain Redox Cycling

Reactive transport models (RTMs) are essential tools that simulate the coupling of advective, diffusive, and reactive processes in the subsurface, but their complexity makes them difficult to understand, develop and improve without accompanying statistical analyses. Although global sensitivity analysis (SA) can address these issues, the computational cost associated with most global SA techniques limits their use with RTMs. In this study, we apply distance-based generalized sensitivity analysis (DGSA), a novel and computationally efficient method of global SA, to a floodplain-scale RTM and compare DGSA results to those from local SA. Our test case focuses on the impact of 17 uncertain environmental parameters on spatially and temporally variable redox conditions within a floodplain aquifer. The input parameters considered include flow and diffusion rates, geochemical reaction rates, and the spatial distribution of sediment facies. Sensitivity was evaluated for three distinct components of the model response, encompassing both multidimensional and categorical output. Parameter rankings differ between local SA and DGSA, due to nonlinear effects of individual parameters and interaction effects between parameters. DGSA results show that fluid residence time, which is controlled by aquifer permeability, generally exerts a stronger control on redox conditions than do geochemical reaction rates. Sensitivity indices also demonstrate that sulfate reduction is key for establishing and maintaining reducing conditions throughout the aquifer. Furthermore, these results provide insights into the key drivers of heterogeneous redox processes within floodplain aquifers, as well as the main sources of uncertainty when modeling complex subsurface systems.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

A new approach for simulating inhomogeneous chemical kinetics

Abstract In this paper, inhomogeneous chemical kinetics are simulated by describing the concentrations of interacting chemical species by a linear expansion of basis functions in such a manner that the coupled reaction and diffusion processes are propagated through time efficiently by tailor-made numerical methods. The approach is illustrated through modelling $$\alpha$$ α - and $$\gamma$$ γ -radiolysis in thin layers of water and at their solid interfaces from the start of the chemical phase until equilibrium was established. The method’s efficiency is such that hundreds of such systems can be modelled in a few hours using a single core of a typical laptop, allowing the investigation of the effects of the underlying parameter space. Illustrative calculations showing the effects of changing dose-rate and water-layer thickness are presented. Other simulations are presented which show the approach’s capability to solve problems with spherical symmetry (an approximation to an isolated radiolytic spur), where the hollowing out of an initial Gaussian distribution is observed, in line with previous calculations. These illustrative simulations show the generality and the computational efficiency of this approach to solving reaction-diffusion problems. Furthermore, these example simulations illustrate the method’s suitability for simulating solid-fluid interfaces, which have received a lot of experimental attention in contrast to the lack of computational studies.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Resolving ECRH deposition broadening due to edge turbulence in DIII-D

Microwave heat pulse propagation experiments have demonstrated a correlation between millimeter-scale turbulence and deposition profile broadening of electron cyclotron (EC) waves on the DIII-D tokamak. In a set of discharges in DIII-D, a variation in edge density fluctuations on the mm-scale is associated with 40%–150% broader deposition profiles, expressed in terms of normalized minor radius, as compared with equilibrium ray tracing. The 1D power profile is determined from transport analysis of the electron temperature response to EC power modulation using perturbative analysis with a square wave power modulation at 20–70 Hz, producing a series of Fourier harmonics that are fit collectively to resolve transport. Fitting an integrated heat flux expressed in the Fourier basis of the modulation to diffusive, convective, and coupled transport terms in a linear model can resolve the broadened EC deposition width from the power perturbation to resolve a broadening in each case. The best fit degree of beam broadening observed scales approximately linearly with the Doppler backscattering measured fluctuation level in the steep gradient region. Quantifying the effect of edge fluctuation broadening on EC current drive power needs of future devices will require 3D full-wave codes that can be validated on the current generation of machines. These DIII-D experiments provide a quantitative measure of fluctuation effects and a dataset to benchmark full-wave simulations that can model and eventually predict nonlinear effects neglected by 1D equilibrium beam and ray tracing.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Towards performing high-resolution inelastic X-ray scattering measurements at hard X-ray free-electron lasers coupled with energetic laser drivers

High-resolution inelastic X-ray scattering is an established technique in the synchrotron community, used to investigate collective low-frequency responses of materials. When fielded at hard X-ray free-electron lasers (XFELs) and combined with high-intensity laser drivers, it becomes a promising technique for investigating matter at high temperatures and high pressures. This technique gives access to important thermodynamic properties of matter at extreme conditions, such as temperature, material sound speed, and viscosity. The successful realization of this method requires the acquisition of many identical laser-pump/X-ray-probe shots, allowing the collection of a sufficient number of photons necessary to perform quantitative analyses. Here, a 2.5-fold improvement in the energy resolution of the instrument relative to previous works at the Matter in Extreme Conditions (MEC) endstation, Linac Coherent Light Source (LCLS), and the High Energy Density (HED) instrument, European XFEL, is presented. Some aspects of the experimental design that are essential for improving the number of photons detected in each X-ray shot, making such measurements feasible, are discussed. A careful choice of the energy resolution, the X-ray beam mode provided by the XFEL, and the position of the analysers used in such experiments can provide a more than ten-fold improvement in the photometrics. The discussion is supported by experimental data on 10 µm-thick iron and 50 nm-thick gold samples collected at the MEC endstation at the LCLS, and by complementary ray-tracing simulations coupled with thermal diffuse scattering calculations.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Optical Investigation of a Partial Fuel Stratification Strategy to Stabilize Overall Lean Operation of a DISI Engine Fueled with Gasoline and E30

This paper offers new insights into a partial fuel stratification (PFS) combustion strategy that has proven to be effective at stabilizing overall lean combustion in direct injection spark ignition engines. To this aim, high spatial and temporal resolution optical diagnostics were applied in an optically accessible engine working in PFS mode for two fuels and two different durations of pilot injection at the time of spark: 210 µs and 330 µs for E30 (gasoline blended with ethanol by 30% volume fraction) and gasoline, respectively. In both conditions, early injections during the intake stroke were used to generate a well-mixed lean background. The results were compared to rich, stoichiometric and lean well-mixed combustion with different spark timings. In the PFS combustion process, it was possible to detect a non-spherical and highly wrinkled blue flame, coupled with yellow diffusive flames due to the combustion of rich zones near the spark plug. The initial flame spread for both PFS cases was faster compared to any of the well-mixed cases (lean, stoichiometric and rich), suggesting that the flame propagation for PFS is enhanced by both enrichment and enhanced local turbulence caused by the pilot injection. Different spray evolutions for the two pilot injection durations were found to strongly influence the flame kernel inception and propagation. PFS with pilot durations of 210 µs and 330 µs showed some differences in terms of shapes of the flame front and in terms of extension of diffusive flames. Yet, both cases were highly repeatable.

33 ADVANCED PROPULSION SYSTEMS↗
NASA NTRS1980

Thermal Pollution Mathematical Model: Verification of One-Dimensional Numerical Model at Lake Keowee - Volume 2

A one dimensional model for studying the thermal dynamics of cooling lakes was developed and verified. The model is essentially a set of partial differential equations which are solved by finite difference methods. The model includes the effects of variation of area with depth, surface heating due to solar radiation absorbed at the upper layer, and internal heating due to the transmission of solar radiation to the sub-surface layers. The exchange of mechanical energy between the lake and the atmosphere is included through the coupling of thermal diffusivity and wind speed. The effects of discharge and intake by power plants are also included. The numerical model was calibrated by applying it to Cayuga Lake. The model was then verified through a long term simulation using Lake Keowee data base. The comparison between measured and predicted vertical temperature profiles for the nine years is good. The physical limnology of Lake Keowee is presented through a set of graphical representations of the measured data base.

Lee, S. S.↗