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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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DOE OSTI2016

On the quantum Landau collision operator and electron collisions in dense plasmas

The quantum Landau collision operator, which extends the widely used Landau/Fokker-Planck collision operator to include quantum statistical effects, is discussed. The quantum extension can serve as a reference model for including electron collisions in non-equilibrium dense plasmas, in which the quantum nature of electrons cannot be neglected. In this paper, the properties of the Landau collision operator that have been useful in traditional plasma kinetic theory and plasma transport theory are extended to the quantum case. We outline basic properties in connection with the conservation laws, the H-theorem, and the global and local equilibrium distributions. We discuss the Fokker-Planck form of the operator in terms of three potentials that extend the usual two Rosenbluth potentials. We establish practical closed-form expressions for these potentials under local thermal equilibrium conditions in terms of Fermi-Dirac and Bose-Einstein integrals. We study the properties of linearized quantum Landau operator, and extend two popular approximations used in plasma physics to include collisions in kinetic simulations. We apply the quantum Landau operator to the classic test-particle problem to illustrate the physical effects embodied in the quantum extension. We present useful closed-form expressions for the electron-ion momentum and energy transfer rates. Throughout the paper, similarities and differences between the quantum and classical Landau collision operators are emphasized.

Daligault, Jérôme↗
DOE OSTI2022

Bayesian estimation of the $S$ factor and thermonuclear reaction rate for 16 O(p, γ) 17 F

The 16 O(p, γ) 17 F reaction is the slowest hydrogen-burning process in the CNO mass region. Its thermonuclear rate sensitively impacts predictions of oxygen isotopic ratios in a number of astrophysical sites, including AGB stars. The reaction has been measured several times at low bombarding energies using a variety of techniques. The most recent evaluated experimental rates have a reported uncertainty of about 7.5% below 1 GK. However, the previous rate estimate represents a best guess only and was not based on rigorous statistical methods. We apply a Bayesian model to fit all reliable 16 O(p, γ) 17 F cross section data, and take into account independent contributions of statistical and systematic uncertainties. The nuclear reaction model employed is a single-particle potential model involving a Woods-Saxon potential for generating the radial bound state wave function. The model has three physical parameters, the radius and diffuseness of the Woods-Saxon potential, and the asymptotic normalization coefficients (ANCs) of the final bound state in 17 F. Here, we find that performing the Bayesian S -factor fit using ANCs as scaling parameters has a distinct advantage over adopting spectroscopic factors instead. Based on these results, we present the first statistically rigorous estimation of experimental 16 O(p, γ) 17 F reaction rates, with uncertainties (±4.2%) of about half the previously reported values.

6 ≤ A ≤ 19↗
DOE OSTI2016

Bounded energy exchange as an alternative to the third law of thermodynamics

This paper introduces a postulate explicitly forbidding the extraction of an infinite amount of energy from a thermodynamic system. It also introduces the assumption that no measuring equipment is capable of detecting arbitrarily small energy exchanges. The Kelvin formulation of the second law is reinterpreted accordingly. Then statements related to both the unattainability version and the entropic version of the third law are derived. The value of any common thermodynamic potential of a one-component system at absolute zero of temperature is ascertained if some assumptions with regard to the state space can be made. The point of view is the phenomenological, macroscopic and non-statistical one of classical thermodynamics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Mixed quantum-classical equilibrium in global flux surface hopping

Global flux surface hopping (GFSH) generalizes fewest switches surface hopping (FSSH)—one of the most popular approaches to nonadiabatic molecular dynamics—for processes exhibiting superexchange. We show that GFSH satisfies detailed balance and leads to thermodynamic equilibrium with accuracy similar to FSSH. This feature is particularly important when studying electron-vibrational relaxation and phonon-assisted transport. By studying the dynamics in a three-level quantum system coupled to a classical atom in contact with a classical bath, we demonstrate that both FSSH and GFSH achieve the Boltzmann state populations. Thermal equilibrium is attained significantly faster with GFSH, since it accurately represents the superexchange process. GFSH converges closer to the Boltzmann averages than FSSH and exhibits significantly smaller statistical errors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

A simple extrapolation of thermodynamic perturbation theory to infinite order

Recent analyses of the third and fourth order perturbation contributions to the equations of state for square well spheres and Lennard-Jones chains show trends that persist across orders and molecular models. In particular, the ratio between orders (e.g., A{sub 3}/A{sub 2}, where A{sub i} is the ith order perturbation contribution) exhibits a peak when plotted with respect to density. The trend resembles a Gaussian curve with the peak near the critical density. This observation can form the basis for a simple recursion and extrapolation from the highest available order to infinite order. The resulting extrapolation is analytic and therefore cannot fully characterize the critical region, but it remarkably improves accuracy, especially for the binodal curve. Whereas a second order theory is typically accurate for the binodal at temperatures within 90% of the critical temperature, the extrapolated result is accurate to within 99% of the critical temperature. In addition to square well spheres and Lennard-Jones chains, we demonstrate how the method can be applied semi-empirically to the Perturbed Chain - Statistical Associating Fluid Theory (PC-SAFT)

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Defect Structures of La{sub 1–y}Sr{sub y}F{sub 3–y}, La{sub 1–y}Ba{sub y}F{sub 3–y}, and Nd{sub 1–y}Ca{sub y}F{sub 3–y} (y = 0.05, 0.10) Nonstoichiometric Tysonite Phases

Characteristic features of defect structures of La{sub 1–y}Sr{sub y}F{sub 3–y}, La{sub 1–y}Ba{sub y}F{sub 3–y}, and Nd{sub 1–y}Ca{sub y}F{sub 3–y} (y = 0.05, 0.10) nonstoichiometric phases of different compositions are determined from X-ray diffraction data. Interest in subtle details of their structure is determined by the possibility of ion transport over fluorine vacancies and by a strong compositional dependence of the ionic conductivity. The La{sub 0.95}Sr{sub 0.05}F{sub 2.95}, La{sub 0.95}Ba{sub 0.05}F{sub 2.95}, and Nd{sub 0.95}Ca{sub 0.05}F{sub 2.95} phases, as well as the La{sub 0.9}Ba{sub 0.1}F{sub 2.9} phase, crystallize as β-LaF{sub 3} (sp. gr. P3̅c1, Z = 6). The La{sub 0.9}Sr{sub 0.1}F{sub 2.9} and Nd{sub 0.9}Ca{sub 0.1}F{sub 2.9} phases lose their superstructure and are described by a cell whose volume is three times smaller (sp. gr. P6{sub 3}/mmc, Z = 2). Defects of crystal structure R{sub 1–y}M{sub y}F{sub 3–y} are not exhausted by vacancies in fluorine positions. All crystals with a “large” cell are twinned according to the merohedral twin law. The majority of atomic positions in models with a “small” cell are split by group symmetry elements and are occupied statistically.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Inverse-square law violation and reactor antineutrino anomaly

We discuss a possibility that the so-called reactor antineutrino anomaly can be, at least in part, explained by applying a quantum field-theoretical approach to neutrino oscillations, which in particular predicts a small deviation from the classical inverse-square law at short but macroscopic distances between the neutrino source and detector. An extensive statistical analysis of the reactor data is performed to examine this speculation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Comments on foliated gauge theories and dualities in 3+1d

We investigate the properties of foliated gauge fields and construct several foliated field theories in 3+1d that describe foliated fracton orders both with and without matter, including the recent hybrid fracton models. These field theories describe Abelian or non-Abelian gauge theories coupled to foliated gauge fields, and they fall into two classes of models that we call the electric models and the magnetic models. We show that these two classes of foliated field theories enjoy a duality. We also construct a model (using foliated gauge fields and an exactly solvable lattice Hamiltonian model) for a subsystem-symmetry protected topological (SSPT) phase, which is analogous to a one-form symmetry protected topological phase, with the subsystem symmetry acting on codimension-two subregions. We construct the corresponding gauged SSPT phase as a foliated two-form gauge theory. Some instances of the gauged SSPT phase are a variant of the X-cube model with the same ground state degeneracy and the same fusion, but different particle statistics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Probabalistic Modeling of Minibangs and Megabands (Final Report)

This project was original proposed as a fundamental advance in the treatment of probabilistic modeling as it applies to nuclear fission calculations of nuclear database inputs and produced particle distributions in heavy-ion collisions. However, funding decisions made within LLNL and the DOE Office of Science led to the project proceeding through three distinct stages. The first two, probabilistic calculations of the fission and jet energy loss relate follow directly from the proposed research. The fission task led to the development of a proof-of-principle Gaussian Process Emulator for time-dependent generator coordinate method (TDGCM) calculation for the fission of Pu-240. To study energy loss in heavy-ion collisions with a probabilistic model, we generated a training data set using the Pythia event generator superimposed on a heavy-ion background with a single quench-factor parameter. We then used kernel density estimation (KDE) to recover the distribution of quench-factors for a calibration data set. In the third stage, we proceeded to work through collaborations, collecting new data within the ATLAS experiment at the Large Hadron Collider (LHC), and further developing bayesian methodology within the Jet Energy-loss Tomography with a Statistically and Computationally Advanced Program Envelope (JETSCAPE) Collaboration.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Simulations and models for the Richtmyer– Meshkov instability with broadband perturbations

The Richtmyer–Meshkov instability (RMI) is shock driven and affects many phenomena from inertial fusion to supernova explosions. The behavior of single-modes in the RMI has been studied extensively but less is known with the broadband perturbations that occur in applications. Here, we describe extensive numerical simulations and modeling of the RMI with broadband perturbations with an initial power spectrum of the form P∝ k m , where k is the wavenumber. The hydrodynamic condition is the same as in the $\theta$-Group Collaboration [Thornber et al., “Late-time growth rate, mixing, and anisotropy in the multimode narrowband Richtmyer–Meshkov instability: The $\theta$-group collaboration,” Phys. Fluids 29, 105107 (2017)] with a Mach ~1.86 shock and gamma-law = 5/3 fluids with Atwood number A = 0.5. The bubble amplitude h B is found to grow in two stages. Initially, h B undergoes a phase-inversion and grows linearly in time (t) at a rate consistent with a linear theory. Asymptotically, h B grows as a power law $~t^{\theta}$ when $\langle{k}\rangle{|h_B|}$ > O(1), where $\langle{k}\rangle$ is the average wavenumber for the initial spectrum. The RMI behavior in simulations and modeling agree over a wide range of exponent m, spectral width, initial amplitude, and time. The agreement is quantified objectively using statistical analysis.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Electric charge and strangeness-dependent directed flow splitting of produced quarks in Au+Au collisions

We report directed flow (v 1 ) of multistrange baryons (Ξ and Ω) and improved v1 data for $K¯$, $\bar{p}$, $\bar{Λ}$ and φ in Au+Au collisions at $\sqrt{s_{NN}} =27$ and 200 GeV from the STAR at the Relativistic Heavy Ion Collider (RHIC). We focus on particles whose constituent quarks are not transported from beam rapidity rather produced in the collisions. In midcentral collisions, we observe a coalescence sum rule for hadron combinations with identical quark content and a difference (“splitting”) in the slope of v 1 vs. rapidity for combinations having nonidentical quark content. The splitting strength appears to increase with the electric charge difference and strangeness content difference of the constituent quarks in the combinations, consistent with an electromagnetic effect. The peripheral collision statistics are insufficient to draw firm conclusions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Direct numerical simulation of Taylor-Couette flow subjected to a radial temperature gradient

Direct numerical simulations have been performed to study the Taylor-Couette (TC) flow between two rotating, coaxial cylinders in the presence of a radial temperature gradient. Specifically, the influence of the buoyant force and the outer cylinder rotation on the turbulent TC flow system with the radius ratio η = 0.912 was examined. For the co-rotating TC flows with Re{sub i} (inner cylinder) =1000 and Re{sub o} (outer cylinder) =100, a transition pathway to highly turbulent flows is realized by increasing σ, a parameter signifying the ratio of buoyant to inertial force. This nonlinear flow transition involves four intriguing states that emerge in sequence as chaotic wavy vortex flow for σ = 0, wavy interpenetrating spiral flows for σ = 0.02 and 0.05, intermittent turbulent spirals for σ = 0.1 and 0.2, and turbulent spirals for σ = 0.4. Overall, the fluid motion changes from a centrifugally driven flow regime characterized by large-scale wavy Taylor vortices (TVs) to a buoyancy-dominated flow regime characterized by small-scale turbulent vortices. Commensurate changes in turbulence statistics and heat transfer are seen as a result of the weakening of large-scale TV circulations and enhancement of turbulent motions. Additionally, the influence of variation of the outer cylinder rotation, −500 < Re{sub o} < 500 in presence of buoyancy (σ = 0.1) with Re{sub i} = 1000, has been considered. Specifically, it is demonstrated that this variation strongly influences the azimuthal and axial mean flows with a weaker influence on the fluctuating fluid motions. Of special interest, here are the turbulent dynamics near the outer wall where a marked decrease of turbulence intensity and a sign inversion of the Reynolds stress R{sub rz} are observed for the strongly counter-rotating regimes (Re{sub o} = − 300 and −500). To this end, it has been shown that the underlying flow physics for this drastic modification are associated with the modification of the correlation between the radial and axial fluctuating motions. In turn, the intriguing effects of this modification on the mean axial flow, turbulent statistics, force balance, and dynamic processes such as turbulence production and dissipation are discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Electron percolation in realistic models of carbon nanotube networks

The influence of penetrable and curved carbon nanotubes (CNT) on the charge percolation in three-dimensional disordered CNT networks have been studied with Monte-Carlo simulations. By considering carbon nanotubes as solid objects but where the overlap between their electron cloud can be controlled, we observed that the structural characteristics of networks containing lower aspect ratio CNT are highly sensitive to the degree of penetration between crossed nanotubes. Following our efficient strategy to displace CNT to different positions to create more realistic statistical models, we conclude that the connectivity between objects increases with the hard-core/soft-shell radii ratio. In contrast, the presence of curved CNT in the random networks leads to an increasing percolation threshold and to a decreasing electrical conductivity at saturation. The waviness of CNT decreases the effective distance between the nanotube extremities, hence reducing their connectivity and degrading their electrical properties. We present the results of our simulation in terms of thickness of the CNT network from which simple structural parameters such as the volume fraction or the carbon nanotube density can be accurately evaluated with our more realistic models.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Interferometric tests of Planckian quantum geometry models

The effect of Planck scale quantum geometrical effects on measurements with interferometers is estimated with standard physics, and with a variety of proposed extensions. It is shown that effects are negligible in standard field theory with canonically quantized gravity. Statistical noise levels are estimated in a variety of proposals for nonstandard metric fluctuations, and these alternatives are constrained using upper bounds on stochastic metric fluctuations from LIGO. Idealized models of several interferometer system architectures are used to predict signal noise spectra in a quantum geometry that cannot be described by a fluctuating metric, in which position noise arises from holographic bounds on directional information. Lastly, predictions in this case are shown to be close to current and projected experimental bounds.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Tunneling and Transport in Nanowires

The goal of this program was to study new physical phenomena that might be relevant to the performance of conductive devices and circuits of the smallest realizable feature sizes possible using physical rather than biological techniques. Although the initial scientific work supported involved the use of scanning tunneling microscopy and spectroscopy to ascertain the statistics of the energy level distribution of randomly sized and randomly shaped quantum dots, or nano-crystals, the main focus was on the investigation of selected properties, including superconductivity, of conducting and superconducting nanowires prepared using electron-beam-lithography. We discovered a magnetic-field-restoration of superconductivity in out-of-equilibrium nanowires driven resistive by current. This phenomenon was explained by the existence of a state in which dissipation coexisted with nonvanishing superconducting order. We also produced ultra-small superconducting loops to study a predicted anomalous fluxoid quantization, but instead, found a magnetic-field-dependent, high-resistance state, rather than superconductivity. Finally, we developed a simple and controllable nanowire in an induced charged layer near the surface of a masked single-crystal insulator, SrTiO 3 . The layer was induced using an electric double layer transistor employing an ionic liquid (IL). The transport properties of the induced nanowire resembled those of collective electronic transport through an array of quantum dots.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

New constraints on warm dark matter from the Lyman- α forest power spectrum

The forest of Lyman-α absorption lines detected in the spectra of distant quasars encodes information on the nature and properties of dark matter and the thermodynamics of diffuse baryonic material. Its main observable—the 1D flux power spectrum (FPS)—should exhibit a suppression on small scales and an enhancement on large scales in warm dark matter (WDM) cosmologies compared to standard Λ⁢CDM. Here, we present an unprecedented suite of 1080 high-resolution cosmological hydrodynamical simulations run with the graphics processing unit-accelerated code cholla to study the evolution of the Lyman-α forest under a wide range of physically motivated gas thermal histories along with different free-streaming lengths of WDM thermal relics in the early Universe. A statistical comparison of synthetic data with the forest FPS measured down to the smallest velocity scales ever probed at redshifts 4.0≲z≲5.2 [E. Boera et al., Revealing reionization with the thermal history of the intergalactic medium: New constraints from the Ly⁢α flux power spectrum, Astrophys. J. 872, 101 (2019)] yields a lower-limit m WDM >3.1 keV (95% C.L.) for the WDM particle mass and constrains the amplitude and spectrum of the photoheating and photoionizing background produced by star-forming galaxies and active galactic nuclei at these redshifts. Interestingly, our Bayesian inference analysis appears to weakly favor WDM models with a peak likelihood value at the thermal relic mass of m WDM =4.5 keV. In conclusion, we find that the suppression of the FPS from free-streaming saturates at k≳0.1 s km -1 because of peculiar velocity smearing, and this saturated suppression combined with a slightly lower gas temperature provides a moderately better fit to the observed small-scale FPS for WDM cosmologies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Statistical Treatment of Convolutional Neural Network Superresolution of Inland Surface Wind for Subgrid-Scale Variability Quantification

Abstract Machine learning models have been employed to perform either physics-free data-driven or hybrid dynamical downscaling of climate data. Most of these implementations operate over relatively small downscaling factors because of the challenge of recovering fine-scale information from coarse data. This limits their compatibility with many global climate model outputs, often available between ∼50- and 100-km resolution, to scales of interest such as cloud resolving or urban scales. This study systematically examines the capability of a type of superresolving convolutional neural network (SR-CNNs) to downscale surface wind speed data over land from different coarse resolutions (25-, 48-, and 100-km resolution) to 3 km. For each downscaling factor, we consider three convolutional neural network (CNN) configurations that generate superresolved predictions of fine-scale wind speed, which take between one and three input fields: coarse wind speed, fine-scale topography, and diurnal cycle. In addition to fine-scale wind speeds, probability density function parameters are generated through which sample wind speeds can be generated, accounting for the intrinsic stochasticity of wind speed. For assessing generalization to new data, CNN models are tested on regions with different topography and climate that are unseen during training. The evaluation of superresolved predictions focuses on subgrid-scale variability and the recovery of extremes. Models with coarse wind and fine topography as inputs exhibit the best performance when compared with other model configurations, operating across the same downscaling factor. Our diurnal cycle encoding results in lower out-of-sample generalizability when compared with other input configurations.

17 WIND ENERGY↗