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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
DOE OSTI2020

Stability of heterogeneous single-atom catalysts: a scaling law mapping thermodynamics to kinetics

Heterogeneous single-atom catalysts (SACs) hold the promise of combining high catalytic performance with maximum utilization of often precious metals. We extend the current thermodynamic view of SAC stability in terms of the binding energy (E bind ) of single-metal atoms on a support to a kinetic (transport) one by considering the activation barrier for metal atom diffusion. A rapid computational screening approach allows predicting diffusion barriers for metal–support pairs based on E bind of a metal atom to the support and the cohesive energy of the bulk metal (E c ). Metal–support combinations relevant to contemporary catalysis are explored by density functional theory. Assisted by machine-learning methods, we find that the diffusion activation barrier correlates with (E bind ) 2 /E c in the physical descriptor space. This diffusion scaling-law provides a simple model for screening thermodynamics to kinetics of metal adatom on a support.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Nonlinear modeling of the scaling law for the m/n = 3/2 error field penetration threshold

The scaling law for the m/n=3/2 error field (EF) penetration threshold is predicted numerically based on nonlinear single-fluid and two-fluid modeling using the TM1 code. The simulated penetration threshold of radial magnetic field b r at the plasma edge is scaled to the electron density n e , temperature T e , viscous time τ μ , toroidal field B t and the natural frequency ω in the form of b r /B t ∝n e αn T e αT τ μ αμ B t αB ω αω by scanning these parameters separately. Here, α n , α T , α μ , α B and α ω are the scaling coefficients on n e , T e , τ μ , B t and ω, respectively. Single-fluid modeling shows that the 3/2 EF threshold scales as b r /B t ∝n e 0.56 T e 0.6 τ μ -0.59 B t -1.15 ω, which is similar with the analytical scaling law in both the Rutherford and visco-resistive regimes. Yet, two-fluid modeling shows that the scaling law differs significantly in particular regarding the dependence on plasma rotation. In detail, the scaling coefficient α n on density decreases from 0.67 to 0.56 and α T on temperature decreases from 0.67 to 0.32, while α μ on viscous time is around -0.45 and α B on toroidal field decreases slightly from -1.15 to -1, when the ratio |ω E /ω *e | between plasma rotation frequency ω E and diamagnetic drift frequency ω *e varies from 0 to 10. Scans of the plasma rotation reveals that the penetration threshold linearly depends on the perpendicular rotation frequency (or natural frequency) ω ⊥e =ω E +ω *e , and there is a minimum in the required field amplitude when ω ⊥e 0. In addition, the enduring mystery of non-zero penetration threshold at zero plasma natural frequency in EF experiments is resolved by two-fluid simulations. We report that the very small island and smooth bifurcation in EF penetration near zero frequency is hard to detect in the experiment, leading to a finite penetration threshold within the capability of the experimental measurements.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

An integrated statistical-thermodynamic model for fission gas release and swelling in nuclear fuels

Here, we propose a new model for burst fission gas release induced by microcracking in ceramic nuclear fuels such as uranium dioxide. The model stipulates that the densities of defects in the fuel material, such as microcracks and fission gas bubbles on grain boundaries, evolve in accordance with the second law of thermodynamics. Central to the model is the notion of an effective temperature, conjugate to the configurational entropy of the fuel material, and directly linked to the burnup. The model predicts that microcracking, driven by the internal stress state of the fuel material, reduces the bubble storage capacity of grain boundaries, and accounts for burst fission gas release during rapid temperature transients that simulate power transients, reactor startup, and loss-of-coolant accident conditions.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Rossi-α Measurements on a System Consisting of Weapons Grade Plutonium Moderated by Polyethylene

A critical experiment was performed on the Planet assembly to provide nuclear data in a thermal neutron spectrum, in particular to provide experimental data to help validate thermal scattering laws for polyethylene. The fuel consisted of layers of weapons grade plutonium plates that were moderated and reflected by various thicknesses of high density polyethylene. Rossi-α measurements were performed on a slightly modified configuration from the configuration used for the critical measurements. The Rossi-α measurement techniques are discussed and results are presented.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

The apparent reversal of the Law of Mass Action in concentrated multicomponent aqueous solutions

Although it is well known that aqueous electrolyte solutions behave non-ideally, few are so non-ideal that adding an electrolyte to a saturated solution with a common ion enhances rather than depresses solubility. Nonetheless, this apparent reversal of the Law of Mass Action (LMA) has been observed in simple nitrate solutions at high concentrations. A leading hypothesis is that ion clusters are formed and stabilized by ions having different charge densities. We report the present study examines this concept, in part by reviewing relevant data from multicomponent aqueous solutions containing sodium nitrate (NaNO 3 ), sodium nitrite (NaNO 2 ), sodium hydroxide (NaOH), and sodium aluminate (NaAl(OH) 4 ) - the major constituents in alkaline nuclear waste. Here, NaOH and NaAl(OH) 4 did not enhance the solubility of NaNO 3 or NaNO 2 , whereas NaNO 2 and NaNO 3 enhanced rather than depressed the solubility of each other despite each having the sodium cation (Na + ) in common. Solutions evaluated in this study have more than 20 molal total Na + concentration, and most have less than one mole of water per mole of ion. Thus, this reversal of the LMA occurs in solutions where there is not enough water to fully hydrate the ions, pointing to the importance of ion cluster formation. Within the composition range of the solutions analyzed here, this reversal of the LMA occurs regardless of NaAl(OH) 4 and NaOH concentrations. Elevated temperatures also result in the reversal of the LMA in the subsystems NaNO 2 -NaNO 3 -H 2 O and NaOH-NaNO 3 -H 2 O, consistent with spectroscopic and computational studies showing enhanced interactions at higher temperatures. Although speciation in these highly concentrated electrolyte solutions is not well understood, the stabilization of ion clusters by: (i) optimizing charge density around the ions through different combinations of mixed cations and anions in solution; and (ii) high temperatures where ions experience prolonged contact, offers important clues for future research into how these species control solubility.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Synchrotron self-Compton in a radiative-adiabatic fireball scenario: modelling the multiwavelength observations in some Fermi /LAT bursts

Energetic GeV photons expected from the closest and the most energetic Gamma-ray bursts (GRBs) provide a unique opportunity to study the very-high-energy emission as well as the possible correlations with lower energy bands in realistic GRB afterglow models. In the standard GRB afterglow model, the relativistic homogeneous shock is usually considered to be fully adiabatic, however, it could be partially radiative. Based on the external forward-shock scenario in both stellar wind and constant-density medium, we present a radiative-adiabatic analytical model of the synchrotron self-Compton (SSC) and synchrotron processes considering an electron energy distribution with a power-law index of $1\lt p\lt 2$ and $2\le p$. We show that the SSC scenario plays a relevant role in the radiative parameter $\epsilon$, leading to a prolonged evolution during the slow cooling regime. In a particular case, we derive the Fermi/LAT light curves together with the photons with energies $\ge 100$ MeV in a sample of nine bursts from the second Fermi/LAT GRB catalogue that exhibited temporal and spectral indices with $\gtrsim 1.5$ and $\approx 2$, respectively. These events can hardly be described with closure relations of the standard synchrotron afterglow model, and also exhibit energetic photons above the synchrotron limit. We have modelled the multiwavelength observations of our sample to constrain the microphysical parameters, the circumburst density, the bulk Lorentz factor, and the mechanism responsible for explaining the energetic GeV photons.

acceleration of particles↗
DOE OSTI2024

Self-Consistent Theory for Structural Relaxation, Dynamic Bond Exchange Times, and the Glass Transition in Polymeric Vitrimers

Here, we formulate a statistical mechanical theory for how dynamic bond exchange influences the activated hopping-driven relaxation of Kuhn segments in dynamically cross-linked networks or vitrimers over a wide range of temperatures and cross-link densities. The key new methodological aspect is to address in a self-consistent manner the dynamic consequences of bond exchange on the Kuhn segmental alpha relaxation, and vice versa. The predicted temperature dependence of the segmental alpha time of vitrimers at high temperatures remains the same as that of permanent networks, but at lower temperatures, a significant acceleration of relaxation occurs due to bond exchanges. From a mechanistic perspective, the vitrimer local cage barrier is very weakly affected by bond exchange, while the collective elastic barrier contribution decreases significantly in the deeply supercooled regime. The vitrimer glass transition temperature is predicted to grow linearly with the square root of the cross-link density, as previously found for permanent networks. Material-specific chemical effects such as cross-linker size relative to that of the normal Kuhn segment or special attraction of a cross-linker with polymers are crudely considered based on model calculations. The theory is quantitatively applied to recent experiments on dry ethylene vitrimers. Good agreements are found including that the bond exchange time follows an Arrhenius law at high enough temperatures but upward non-Arrhenius deviations emerge in the deeply supercooled regime, and a collapsed master curve of the segment alpha time exists over a wide range of cross-link densities and temperatures. Possible extensions to treat dynamic heterogeneity effects and penetrant transport in vitrimers are briefly discussed.

chemical calculations↗
DOE OSTI2024

On the trapped magnetic moment in type-II superconductors

In this article, measurements of the trapped (remanent) magnetic moment, M trap (H) , when a small magnetic field H is turned off after cooling below the superconducting transition temperature, T c , or ramping a magnetic field up and down after cooling in a zero magnetic field, offer substantial advantages in difficult cases of small samples and large field-dependent backgrounds, which is relevant for hydrogen-based ultra-high-T c superconductors (UHTS). Until recently, there was no need for a separate paper on the trapped magnetic flux for well-known critical-state models due to the simplicity of the physics involved. However, recent publications showed the need for such an analysis. This note summarizes the expectations for the Bean model with constant critical current density and the Kim model with field-dependent critical currents. It is shown that if the trapped moment is fitted to the power law, M trap $\propto$ H a , the fixed exponent α = 2 is exact for the Bean model, while Kim models show a wide interval of possible values, 2$\leqslant$a$\leqslant$4. Furthermore, accounting for reversible magnetization expands the range of possible exponents to 1$\leqslant$a$\leqslant$4. In addition, demagnetizing factors are essential and make the trapped moment orientation dependent even in isotropic materials. As a concrete application, it is shown that flux trapping experiments performed on H 3 S UHTS compounds can be well described using this generalized approach, lending further support to the type-II superconducting nature of H 3 S under ultra-high pressure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Recent progress in L-H transition studies at JET: Tritium, Helium, Hydrogen and Deuterium

In this report we present an overview of results from a series of L-H transition experiments undertaken at JET since the installation of the ITER-like-wall (JET-ILW), with Beryllium wall tiles and a Tungsten divertor. Tritium, Helium and Deuterium plasmas have been investigated. Initial results in Tritium show ohmic L-H transitions at low density and the power threshold for the L-H transition (P LH ) is lower in Tritium plasmas than in Deuterium ones at low densities, while we still lack contrasted data to provide a scaling at high densities. In Helium plasmas there is a notable shift of the density at which the power threshold is minimum (n e,min ) to higher values relative to Deuterium and Hydrogen references. Above n e,min (He) the L-H power threshold at high densities is similar for D and He plasmas. Transport modelling in slab geometry shows that in Helium neoclassical transport competes with interchange-driven transport, unlike in Hydrogen isotopes. Measurements of the radial electric field in Deuterium plasmas show that E r shear is not a good indicator of proximity to the L-H transition. Transport analysis of ion heat flux in Deuterium plasmas show a non-linearity as density is decreased below n e,min . Lastly, a regression of the JET-ILW Deuterium data is compared to the 2008 ITPA scaling law.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Sound in a System of Chiral One-Dimensional Fermions

In this paper, we consider a system of one-dimensional fermions moving in one direction, such as electrons at the edge of a quantum Hall system. At sufficiently long timescales the system is brought to equilibrium by weak interactions between the particles, which conserve their total number, energy, and momentum. The time evolution of the system near equilibrium is described by hydrodynamics based on the three conservation laws. We find that the system supports three sound modes. In the low-temperature limit one mode is a pure oscillation of particle density, analogous to the ordinary sound. The other two modes involve oscillations of both particle and entropy densities. In the presence of disorder, the first sound mode is strongly damped at frequencies below the momentum relaxation rate, whereas the other two modes remain weakly damped.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Finite-size subthermal regime in disordered SU ( N ) -symmetric Heisenberg chains

SU⁡(N) symmetry is incompatible with the many-body localized (MBL) phase, even when strong disorder is present. However, recent studies have shown that finite-size SU⁡(2) systems exhibit nonergodic, subthermal behavior, characterized by the breakdown of the eigenstate thermalization hypothesis, and by the excited eigenstates entanglement entropy that is intermediate between area and volume law. In this paper, we extend previous studies of the SU⁡(2)-symmetric disordered Heisenberg model to larger systems, using the time-dependent density matrix renormalization group (tDMRG) method. We simulate quench dynamics from weakly entangled initial states up to long times, finding robust subthermal behavior at stronger disorder. Although we find an increased tendency towards thermalization at larger system sizes, the subthermal regime persists at intermediate time scales, nevertheless, and therefore should be accessible experimentally. At weaker disorder, we observe signatures of thermalization; however, entanglement entropy exhibits slow sublinear growth, in contrast to conventional thermalizing systems. Furthermore, we study dynamics of the SU⁡(3)-symmetric disordered Heisenberg model. Similarly, strong disorder drives the system into subthermal regime, albeit thermalizing phase is broader compared to the SU⁡(2) case. Finally, our findings demonstrate the robustness of the subthermal regime in spin chains with non-Abelian continuous symmetry, and are consistent with eventual thermalization at large system sizes and long time scales, suggested by previous studies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Electrochemical Study on the Kinetic Properties of Fe 2+ /Fe, Ni 2+ /Ni, Cr 2+ /Cr and Cr 3+ /Cr 2+ in Molten MgCl 2 -KCl-NaCl Salts

Here, the fundamental kinetic parameters of corrosion product ions (Fe, Ni and Cr ions) are of significant importance to understand the corrosion mechanisms of the structural materials in the molten salts. In the present study, the fundamental data of Fe 2+ , Ni 2+ , Cr 2+ and Cr 3+ (diffusion coefficient D, exchange current density i 0 , charge transfer coefficient α, limiting current density i L and standard rate constant k0) were measured at different concentrations (1.53 × 10 –6 –7.48 × 10 –4 mol cm –3 ) and temperatures (600 °C–800 °C). The values of D are independent of concentrations and follow Arrhenius law with temperature, which descend in the order of D Cr 2+ > D Fe 2+ > D Cr 3+ > D Ni 2+ with values ranging from 0.94 × 10 –5 to 3.31 × 10 –5 cm 2 s –1 . Both i 0 and k 0 depend on the temperatures, which also follow Arrhenius law.

14 SOLAR ENERGY↗
DOE OSTI2021

Theory-based scaling laws of near and far scrape-off layer widths in single-null L-mode discharges

Abstract Theory-based scaling laws of the near and far scrape-off layer (SOL) widths are analytically derived for L-mode diverted tokamak discharges by using a two-fluid model. The near SOL pressure and density decay lengths are obtained by leveraging a balance among the power source, perpendicular turbulent transport across the separatrix, and parallel losses at the vessel wall, while the far SOL pressure and density decay lengths are derived by using a model of intermittent transport mediated by filaments. The analytical estimates of the pressure decay length in the near SOL is then compared to the results of three-dimensional, flux-driven, global, two-fluid turbulence simulations of L-mode diverted tokamak plasmas, and validated against experimental measurements taken from an experimental multi-machine database of divertor heat flux profiles, showing in both cases a very good agreement. Analogously, the theoretical scaling law for the pressure decay length in the far SOL is compared to simulation results and to experimental measurements in TCV L-mode discharges, pointing out the need of a large multi-machine database for the far SOL decay lengths.

Physics↗
DOE OSTI2024

On-the-fly machine learned force fields for the study of warm dense matter: Application to diffusion and viscosity of CH

We develop a framework for on-the-fly machine learned force field (MLFF) molecular dynamics (MD) simulations of warm dense matter (WDM). In particular, we employ an MLFF scheme based on the kernel method and Bayesian linear regression, with the training data generated from the Kohn–Sham density functional theory (DFT) using the Gauss spectral quadrature method, within which we calculate energies, atomic forces, and stresses. We verify the accuracy of the formalism by comparing the predicted properties of warm dense carbon with recent Kohn–Sham DFT results in the literature. In so doing, we demonstrate that ab initio MD simulations of WDM can be accelerated by up to three orders of magnitude, while retaining ab initio accuracy. We apply this framework to calculate the diffusion coefficients and shear viscosity of CH at a density of 1 g/cm3 and temperatures in the range of 75 000–750 000 K. We find that the self- and inter-diffusion coefficients and the viscosity obey a power law with temperature, and that the diffusion coefficient results suggest a weak coupling between C and H in CH. In addition, we find agreement within standard deviation with previous results for C and CH but disagreement for H, demonstrating the need for ab initio calculations as presented here.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Medium-Range Order, Density Fluctuations, and Activated Relaxation in the Equilibrated Deep Glass Regime

A successful microscopic theory of activated relaxation in metastable supercooled liquids is extended to the equilibrated deep glass regime. Surprisingly, the predicted power-law scaling connections of the dynamic barrier with diverse scalar order parameters (medium-range order correlation length, dimensionless compressibility, shear modulus) remain unchanged up to astronomically long timescales, despite a fundamental crossover of equilibrium thermodynamics and structure near the laboratory kinetic vitrification point. Quantitative tests against experiments on aged to equilibrium glass-forming liquids up to nearly 20 decades in time scale reveal good agreement. This conflicts with the idea of a crossover from super-Arrhenius to literal Arrhenius relaxation around the laboratory glass transition temperature, and supports the robustness of the theoretical idea that ultraslow dynamics is causally related to medium-range structural order. Here, new avenues of experimental and theoretical research in the deep glass regime are suggested.

Amorphous materials↗
DOE OSTI2020

The X-Ray Emission Effectiveness of Plasma Mirrors: Reexamining Power-Law Scaling for Relativistic High-Order Harmonic Generation

Ultrashort pulsed lasers provide uniquely detailed access to the ultrafast dynamics of physical, chemical, and biological systems, but only a handful of wavelengths are directly produced by solid-state lasers, necessitating efficient high-power frequency conversion. Relativistic plasma mirrors generate broadband power-law spectra, that may span the gap between petawatt-class infrared laser facilities and x-ray free-electron lasers; despite substantial theoretical work the ultimate efficiency of this relativistic high-order-harmonic generation remains unclear. We show that the coherent radiation emitted by plasma mirrors follows a power-law distribution of energy over frequency with an exponent that, even in the ultrarelativistic limit, strongly depends on the ratio of laser intensity to plasma density and exceeds the frequently quoted value of -8/3 over a wide range of parameters. The coherent synchrotron emission model, when adequately corrected for the finite width of emitting electron bunches, is not just valid for p-polarized light and thin foil targets, but generally describes relativistic harmonic generation, including at normal incidence and with finite-gradient plasmas. Our numerical results support the ω-4/3 scaling of the synchrotron emission model as a limiting efficiency of the process under most conditions. The highest frequencies that can be generated with this scaling are usually restricted by the width of the emitting electron bunch rather than the Lorentz factor of the fastest electrons. The theoretical scaling relations developed here suggest, for example, that with a 20-PW 800-nm driving laser, 1 TW/harmonic can be produced for 1-keV photons.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Single-gap isotropic s- wave superconductivity in single crystals AuSn 4

In this article, London, λ L (T), and Campbell, λ C (T), penetration depths were measured in single crystals of a topological superconductor candidate AuSn 4 . At low temperatures, λ L (T) is exponentially attenuated and, if fitted with the power law, λ(T) ~ T n , gives exponents n > 4, indistinguishable from the isotropic single s- wave gap Bardeen-Cooper-Schrieffer (BCS) asymptotic. The superfluid density fits perfectly in the entire temperature range to the BCS theory. The superconducting transition temperature, T c = 2.40 ± 0.05 K, does not change after 2.5 MeV electron irradiation, indicating the validity of the Anderson theorem for isotropic s- wave superconductors. Campbell penetration depth before and after electron irradiation shows no hysteresis between the zero-field cooling (ZFC) and field cooling (FC) protocols, consistent with the parabolic pinning potential. Interestingly, the critical current density estimated from the original Campbell theory decreases after irradiation, implying that a more sophisticated theory involving collective effects is needed to describe vortex pinning in this system. In general, our thermodynamic measurements strongly suggest that the bulk response of the AuSn 4 crystals is fully consistent with the isotropic s- wave weak-coupling BCS superconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Efficacy of the radial pair potential approximation for molecular dynamics simulations of dense plasmas

Macroscopic simulations of dense plasmas rely on detailed microscopic information that can be computationally expensive and is difficult to verify experimentally. In this work, we delineate the accuracy boundary between microscale simulation methods by comparing Kohn–Sham density functional theory molecular dynamics (KS-MD) and radial pair potential molecular dynamics (RPP-MD) for a range of elements, temperature, and density. By extracting the optimal RPP from KS-MD data using force matching, we constrain its functional form and dismiss classes of potentials that assume a constant power law for small interparticle distances. Our results show excellent agreement between RPP-MD and KS-MD for multiple metrics of accuracy at temperatures of only a few electron volts. The use of RPPs offers orders of magnitude decrease in computational cost and indicates that three-body potentials are not required beyond temperatures of a few eV. Due to its efficiency, the validated RPP-MD provides an avenue for reducing errors due to finite-size effects that can be on the order of ∼20%.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗