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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

EVIDENCE OF LANDAU AND CYCLOTRON RESONANCE BETWEEN PROTONS AND KINETIC WAVES IN SOLAR WIND TURBULENCE

The wave–particle interaction processes occurring in the solar wind provide crucial information to understand the wave dissipation and simultaneous particle heating in plasma turbulence. One requires observations of both wave fluctuations and particle kinetics near the dissipation range, which have, however, not yet been analyzed simultaneously. Here we show new evidence of wave–particle interactions by combining the diagnosis of wave modes with the analysis of particle kinetics on the basis of measurements from the WIND spacecraft with a high cadence of about 3 s. Solar wind protons appear to be highly dynamic in their velocity distribution consisting of varying anisotropic core and beam components. The basic scenario of solar wind proton heating through wave–particle interaction is suggested to be the following. Left-handed cyclotron resonance occurs continuously, and is evident from the observed proton core velocity distribution and the concurrent quasi-parallel left-handed Alfvén cyclotron waves. Landau and right-handed cyclotron resonances are persistent and indicated by the observed drifting anisotropic beam and the simultaneous quasi-perpendicular right-handed kinetic Alfvén waves in a general sense. The persistence of non-gyrotropic proton distributions may cast new light on the nature of the interaction between particles and waves near and beyond the proton gyro-frequency.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

PLASMA TURBULENCE AND KINETIC INSTABILITIES AT ION SCALES IN THE EXPANDING SOLAR WIND

The relationship between a decaying strong turbulence and kinetic instabilities in a slowly expanding plasma is investigated using two-dimensional (2D) hybrid expanding box simulations. We impose an initial ambient magnetic field perpendicular to the simulation box, and we start with a spectrum of large-scale, linearly polarized, random-phase Alfvénic fluctuations that have energy equipartition between kinetic and magnetic fluctuations and vanishing correlation between the two fields. A turbulent cascade rapidly develops; magnetic field fluctuations exhibit a power-law spectrum at large scales and a steeper spectrum at ion scales. The turbulent cascade leads to an overall anisotropic proton heating, protons are heated in the perpendicular direction, and, initially, also in the parallel direction. The imposed expansion leads to generation of a large parallel proton temperature anisotropy which is at later stages partly reduced by turbulence. The turbulent heating is not sufficient to overcome the expansion-driven perpendicular cooling and the system eventually drives the oblique firehose instability in a form of localized nonlinear wave packets which efficiently reduce the parallel temperature anisotropy. This work demonstrates that kinetic instabilities may coexist with strong plasma turbulence even in a constrained 2D regime.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Thickness-dependent phase transition kinetics in lithium-intercalated MoS 2

The phase transitions of two-dimensional (2D) materials are key to the operation of many devices with applications including energy storage and low power electronics. Nanoscale confinement in the form of reduced thickness can modulate the phase transitions of 2D materials both in their thermodynamics and kinetics. Here, using in situ Raman spectroscopy we demonstrate that reducing the thickness of MoS 2 below five layers slows the kinetics of the phase transition from 2H- to 1T'-MoS 2 induced by the electrochemical intercalation of lithium. In this study, we observe that the growth rate of 1T' domains is suppressed in thin MoS 2 supported by SiO 2 , and attribute this growth suppression to increased interfacial effects as the thickness is reduced below 5 nm. In this study, the suppressed kinetics can be reversed by placing MoS 2 on a 2D hexagonal boron nitride ( h BN) support, which readily facilitates the release of strain induced by the phase transition. Additionally, we show that the irreversible conversion of intercalated 1T'-MoS 2 into Li2S and Mo is also thickness-dependent and the stability of 1T'-MoS 2 is significantly increased below five layers, requiring a much higher applied electrochemical potential to break down 1T'-MoS 2 into Li 2 S and Mo nanoclusters.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Causal network inference using biochemical kinetics

Motivation: Networks are widely used as structural summaries of biochemical systems. Statistical estimation of networks is usually based on linear or discrete models. However, the dynamics of biochemical systems are generally non-linear, suggesting that suitable non-linear formulations may offer gains with respect to causal network inference and aid in associated prediction problems. Results: We present a general framework for network inference and dynamical prediction using time course data that is rooted in nonlinear biochemical kinetics. This is achieved by considering a dynamical system based on a chemical reaction graph with associated kinetic parameters. Both the graph and kinetic parameters are treated as unknown; inference is carried out within a Bayesian framework. This allows prediction of dynamical behavior even when the underlying reaction graph itself is unknown or uncertain. Results, based on (i) data simulated from a mechanistic model of mitogen-activated protein kinase signaling and (ii) phosphoproteomic data from cancer cell lines, demonstrate that non-linear formulations can yield gains in causal network inference and permit dynamical prediction and uncertainty quantification in the challenging setting where the reaction graph is unknown. Availability and implementation: MATLAB R2014a software is available to download from warwick.ac.uk/chrisoates.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2026

From diamond to BC8 to simple cubic and back: Kinetic pathways to post-diamond carbon phases from metadynamics

Understanding the kinetic pathways connecting carbon polymorphs at multimegabar pressures remains a major unsolved problem in high-pressure physics. Here, we provide insights into the long-standing question of BC8 formation and stability by combining a state-of-the-art SNAP machine-learning interatomic potential with enhanced sampling via metadynamics, enabling direct access to transition mechanisms far beyond the reach of standard molecular dynamics. Our simulations show that carbon phase transformations are intrinsically complex, proceeding through multiple intermediate disordered and crystalline states governed by nontrivial kinetic ordering. We determine the upper pressure limit for BC8 formation and reveal that hexagonal diamond transforms to BC8 faster than cubic diamond—an unexpected and experimentally testable prediction. We also identify a 𝑃⁢222 carbon phase that becomes competitive with diamond and simple cubic above 1.8 TPa, and we demonstrate that BC8 may be quenched to ambient conditions at moderate temperatures. Altogether, these results establish a general and transferable framework for resolving kinetic pathways in solid-solid phase transitions and provide physical insights into carbon's complex high-pressure landscape.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Nuclear cusps and singularities in the nonadditive kinetic potential bifunctional from analytical inversion

The non-additive kinetic potential $v^{\text{NAD}}$ is a key quantity in density-functional theory (DFT) embedding methods, such as frozen density embedding theory and partition DFT. $v^{\text{NAD}}$ is a bi-functional of electron densities $\rho_{\rm B}$ and $\rho_{\rm tot} = \rho_{\rm A} + \rho_{\rm B}$. It can be evaluated using approximate kinetic-energy functionals, but accurate approximations are challenging. The behavior of $v^{\text{NAD}}$ in the vicinity of the nuclei has long been questioned, and singularities were seen in some approximate calculations. In this article, the existence of singularities in $v^{\text{NAD}}$ is analyzed analytically for various choices of $\rho_{\rm B}$ and $\rho_{\rm tot}$, using the nuclear cusp conditions for the density and Kohn-Sham potential. It is shown that no singularities arise from smoothly partitioned ground-state Kohn-Sham densities. We confirm this result by numerical calculations on diatomic test systems HeHe, HeLi$^+$, and H$_2$, using analytical inversion to obtain a numerically exact $v^{\rm NAD}$ for the local density approximation. We examine features of $v^{\rm NAD}$ which can be used for development and testing of approximations to $v^{\rm NAD}[\rho_{\rm B},\rho_{\rm tot}]$ and kinetic-energy functionals.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

Ab initio based examination of the kinetics and thermodynamics of oxygen in Fe-Cr alloys

The behavior of oxygen in Fe-Cr binary alloys is important to understand for a variety of applications including fuel cell interconnects and nuclear energy systems. In this work, we performed an ab initio investigation of the binding of oxygen in the entire compositional range of Fe-Cr at minima and saddles. This database was subsequently used to parametrize concentration-dependent local cluster expansions which were utilized to examine the kinetics of oxygen transport in the alloy and the thermodynamics of the system. The behavior of oxygen in the alloy system was investigated using our cluster expansion model and a convex hull diagram was recorded. The most favorable composition for the incorporation of oxygen was found to occur at 70% Cr. The dependence of the oxygen solution energy on the Cr occupation of the nearest neighbor shells was carefully characterized. It was determined that the third nearest neighbor Cr occupation was unfavorable and that, generally speaking, the first and second nearest neighbor shell Cr occupation was favored with a few exceptions. Kinetic Monte Carlo models at dilute oxygen levels were performed using two models [a kinetically resolved activation (kRA) model and a cluster expansion model for the saddle points]. The models qualitatively agreed with the observed trends in the literature which reported a decrease in diffusivity at dilute Cr levels, but the models predicted different behaviors beyond the dilute Cr limit. Finally, using grand canonical Monte Carlo, we further examined the thermodynamics of oxygen incorporation into the alloy. Furthermore, our results offer new insight into the behavior of oxygen in Fe-Cr alloys that have ramifications on the early stages of the corrosive behavior of the material.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Perturbative approaches in relativistic kinetic theory and the emergence of first-order hydrodynamics

Hydrodynamics can be formulated in terms of a perturbative series in derivatives of the temperature, chemical potential, and flow velocity around an equilibrium state. Different formulations for this series have been proposed over the years, which consequently led to the development of various hydrodynamic theories. In this work, we discuss the relativistic generalizations of the perturbative expansions put forward by Chapman and Enskog, and Hilbert, using general matching conditions in kinetic theory. This allows us to describe, in a comprehensive way, how different out-of-equilibrium definitions for the hydrodynamic fields affect the development of the hydrodynamic perturbative series. We provide a perturbative method for systematically deriving the hydrodynamic formulation recently proposed by Bemfica, Disconzi, Noronha, and Kovtun (BDNK) from relativistic kinetic theory. The various transport coefficients that appear in BDNK (at first-order) are explicitly computed using a new formulation of the relaxation time approximation for the Boltzmann equation. Assuming Bjorken flow, we also determine the hydrodynamic attractors of BDNK theory and compare the overall hydrodynamic evolution obtained using this formulation with that generated by the Israel-Stewart equations of motion and also kinetic theory.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Kinetically driven ekpyrosis

We explore the possibility of a scalar field driving ekpyrotic contraction through a noncanonical kinetic energy density rather than a negative potential. We find that this kinetically driven ekpyrosis (“k-ekpyrosis”) can be achieved in a variety of models, including scalar field theories with power-law, polynomial, or Dirac-Born-Infeld (DBI-)like kinetic terms in the action. Of these examples, the ekpyrotic phase is best sustained in power-law models, which can generate large and constant equation-of-state parameters, followed by DBI-like models, which can exhibit dynamical attractors toward similarly large equations of state. Here we show that for a broad class of theories including these examples, phases of k-ekpyrosis are accompanied by preceding or concurrent phases of superluminality.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Toward UV models of kinetic mixing and portal matter. V. Indirect probes of the new physics scale

Kinetic mixing of the dark photon, the gauge boson of a hidden U ( 1 ) D , with the Standard Model (SM) gauge fields to induce an interaction between ordinary matter and dark matter (DM) at 1-loop requires the existence of portal matter (PM) fields having both dark and SM charges. As discussed in earlier work, these same PM fields can also lead to other loop-level mechanisms besides kinetic mixing that can generate significant interactions between SM fermions and the dark photon in a manner analogous to those that can be generated between a Dirac neutrino and a SM photon, i.e., dark moments. In either case, there are reasons to believe, e.g., due to the renormalization group equation running of the U ( 1 ) D gauge coupling, that PM fields may have ∼ TeV -scale masses that lie at or above those directly accessible to the HL-LHC. If they lie above the reach of the HL-LHC, then the only way to possibly explore the physics at this high scale in the short term is via indirect measurements made at lower energies, e.g., at lepton colliders operating in the m Z to 1 TeV range. In particular, processes such as e + e − → γ + DM or e + e − → f ¯ f , where f is a SM fermion, may be most useful in this regard. Here we explore these possibilities within the framework of a simple toy PM model, introduced in earlier work, based on a non-Abelian dark gauge group completion operating at the PM scale. In the kinetic mixing setup, we show these efforts fail due to the inherently tiny cross sections in the face of substantial SM backgrounds. However, in the case of interactions via induced dark moments, since they necessarily take the form of higher dimensional operators whose influence grows with energy, we show that access to PM-scale information may become possible for certain ranges of the toy model parameters for both of these e + e − processes at a 1 TeV collider. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Resolution requirements for numerical modeling of neutrino quantum kinetics

Neutrino quantum kinetics is a rapidly evolving field in computational astrophysics, with a primary focus on collective neutrino oscillations in core-collapse supernovae and postmerger phases of binary neutron star mergers. In recent years, there has been considerable debate concerning resolution dependence in numerical simulations. In this paper, we conduct a comprehensive resolution study in both angular- and spatial directions by using two independent schemes of quantum kinetic neutrino transport: finite volume and pseudospectral methods. We complement our discussion by linear stability analysis including inhomogeneous modes. Our result suggests that decreasing spatial resolutions underestimates the growth of flavor instability, and then leads to wrong asymptotic states of flavor conversions, which potentially has a critical impact on astrophysical consequences. We further delve into numerical results of low resolution simulations, that reveals the underlying mechanism responsible for numerical artifacts caused by insufficient resolutions. Finally, this study settles the debate on requirements of resolutions and serves as a guideline for numerical modeling of quantum kinetic neutrino transport.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2011

Generalizing a unified model of dark matter, dark energy, and inflation with a noncanonical kinetic term

We study a unification model for dark energy, dark matter, and inflation with a single scalar field with noncanonical kinetic term. In this model, the kinetic term of the Lagrangian accounts for the dark matter and dark energy, and at early epochs, a quadratic potential accounts for slow roll inflation. The present work is an extension to the work by Bose and Majumdar [Phys. Rev. D 79, 103517 (2009).] with a more general kinetic term that was proposed by Chimento in Phys. Rev. D 69, 123517 (2004). We demonstrate that the model is viable at the background and linear perturbation levels.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2011

Kinetic Alfven wave instability driven by a field-aligned current in high-{beta} plasmas

Including the ion-gyroradius effect, a general low-frequency kinetic dispersion equation is presented, which simultaneously takes account of a field-aligned current and temperature anisotropy in plasmas. Based on this dispersion equation, kinetic Alfven wave (KAW) instability driven by the field-aligned current, which is carried by the field-aligned drift of electrons relative to ions at a drift velocity V{sub D}, is investigated in a high-{beta} plasma, where {beta} is the kinetic-to-magnetic pressure ratio in the plasma. The numerical results show that the KAW instability driven by the field-aligned current has a nonzero growth rate in the parallel wave-number range 0<k{sub z}<k{sub z}{sup u}, where the growth rate reaches a maximum at k{sub z}{approx}k{sub z}{sup u}/2. On the other hand, in the perpendicular wave-number range 0<k{sub perpendicular}<k{sub perpendicular}{sup u} the growth rate monotonously decreases with the wave number k{sub perpendicular} from a maximum at k{sub perpendicular}=0 to zero at k{sub perpendicular}=k{sub perpendicular}{sup u}. In particular, the upper boundaries of the growing ranges in the wave-number space, k{sub z}{sup u} and k{sub perpendicular}{sup u}, as well as the growth rate increase with V{sub D}, imply that there are wider growing ranges and larger growth rate for larger drift velocities. Including the temperature anisotropy of plasma particles, the result shows that the instability conditions for these two driven mechanisms are both modified considerably, in which the growing parametric ranges of KAWs widen. The results have potential importance in understanding the physics of space and astrophysical plasma active phenomena since the field-aligned current, also called the Birkeland current, is one of the most active factors in plasma phenomena.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Thermalization of oscillator chains with onsite anharmonicity and comparison with kinetic theory

We perform microscopic molecular dynamics simulations of particle chains with an onsite anharmonicity to study relaxation of spatially homogeneous states to equilibrium, and directly compare the simulations with the corresponding Boltzmann-Peierls kinetic theory. The Wigner function serves as a common interface between the microscopic and kinetic level. We demonstrate quantitative agreement after an initial transient time interval. In particular, besides energy conservation, we observe the additional quasiconservation of the phonon density, defined via an ensemble average of the related microscopic field variables and exactly conserved by the kinetic equations. On superkinetic time scales, density quasiconservation is lost while energy remains conserved, and we find evidence for eventual relaxation of the density to its canonical ensemble value. Furthermore, the precise mechanism remains unknown and is not captured by the Boltzmann-Peierls equations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Kinetic theory for strongly coupled Coulomb systems

The calculation of dynamical properties for matter under extreme conditions is a challenging task. The popular Kubo-Greenwood model exploits elements from equilibrium density-functional theory (DFT) that allow a detailed treatment of electron correlations, but its origin is largely phenomenological; traditional kinetic theories have a more secure foundation but are limited to weak ion-electron interactions. The objective here is to show how a combination of the two evolves naturally from the short-time limit for the generator of the effective single-electron dynamics governing time correlation functions without such limitations. This provides a theoretical context for the current DFT-related approach, the Kubo-Greenwood model, while showing the nature of its corrections. The method is to calculate the short-time dynamics in the single-electron subspace for a given configuration of the ions. This differs from the usual kinetic theory approach in which an average over the ions is performed as well. In this way the effective ion-electron interaction includes strong Coulomb coupling and is shown to be determined from DFT. The correlation functions have the form of the random-phase approximation for an inhomogeneous system but with renormalized ion-electron and electron-electron potentials. The dynamic structure function, density response function, and electrical conductivity are calculated as examples. The static local field corrections in the dielectric function are identified in this way. The current analysis is limited to semiclassical electrons (quantum statistical potentials), so important quantum conditions are excluded. However, a quantization of the kinetic theory is identified for broader application while awaiting its detailed derivation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Exploration of the Transition from the Hydrodynamic-like to the Strongly Kinetic Regime in Shock-Driven Implosions

Clear evidence of the transition from hydrodynamiclike to strongly kinetic shock-driven implosions is, for the first time, revealed and quantitatively assessed. Implosions with a range of initial equimolar D 3 He gas densities show that as the density is decreased, hydrodynamic simulations strongly diverge from and increasingly over-predict the observed nuclear yields, from a factor of ~2 at 3.1 mg/cm 3 to a factor of 100 at 0.14 mg/cm 3 . (The corresponding Knudsen number, the ratio of ion mean-free path to minimum shell radius, varied from 0.3 to 9; similarly, the ratio of fusion burn duration to ion diffusion time, another figure of merit of kinetic effects, varied from 0.3 to 14.) This result is shown to be unrelated to the effects of hydrodynamic mix. As a first step to garner insight into this transition, a reduced ion kinetic (RIK) model that includes gradient-diffusion and loss-term approximations to several transport processes was implemented within the framework of a one-dimensional radiation-transport code. After empirical calibration, the RIK simulations reproduce the observed yield trends, largely as a result of ion diffusion and the depletion of the reacting tail ions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Kinetic Effects of Anion Clusters on the Interfacial Stability between Solid-State Electrolyte and Metal Anode

The success of all-solid-state batteries (ASSBs) depends on the solid-state electrolyte (SSE) exhibiting high interfacial stability and room-temperature ionic conductivity. However, the current SSEs, especially those with practical ionic conductivities (≥10 –3 S/cm) at room temperature, often develop unstable interfaces at the metal anode, in some cases with even greater severity than with liquid organic electrolytes. Despite persistent efforts, achieving interfacial stability and sufficient ionic conductivity simultaneously represents one of the greatest challenges in ASSBs. The current approaches focus on stabilizing the interface by incorporating secondary interlayers or introducing coatings by surface engineering. The method is often material-specific, and the added interlayers often deteriorate during cycling. In this work, using phase analysis and explicit interface modeling, we demonstrate a strategy to kinetically stabilize the interface between the SSE and metal anode by incorporating selected monoanion clusters in the SSE; they can effectively lower or even halt the reduction kinetics at the interface by promoting on-site formation of interphases that are highly electron insulating. The study provides insight into the kinetic effects to achieve SSEs with superior properties in bulk and at the interface.

25 ENERGY STORAGE↗
DOE OSTI2014

Kinetic Monte Carlo simulations of scintillation processes in NaI(Tl)

Developing a comprehensive understanding of the processes that govern the scintillation behavior of inorganic scintillators provides a pathway to optimize current scintillators and allows for the science-driven search for new scintillator materials. Recent experimental data on the excitation density dependence of the light yield of inorganic scintillators presents an opportunity to incorporate parameterized interactions between excitations in scintillation models and thus enable more realistic simulations of the nonproportionality of inorganic scintillators. Therefore, a kinetic Monte Carlo (KMC) model of elementary scintillation processes in NaI(Tl) is developed in this work to simulate the kinetics of scintillation for a range of temperatures and Tl concentrations as well as the scintillation efficiency as a function of excitation density. The ability of the KMC model to reproduce available experimental data allows for elucidating the elementary processes that give rise to the kinetics and efficiency of scintillation observed experimentally for a range of conditions.

Kerisit, Sebastien N.↗