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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Elucidating plasma dynamics in Hasegawa–Wakatani turbulence by information geometry

In this work, the impact of adiabatic electrons on drift-wave turbulence, modeled by the Hasegawa–Wakatani equations, is studied using information length. Information length is a novel theoretical method for measuring distances between statistical states represented by different probability distribution functions (PDFs) along the path of a system and represents the total number of statistically different states that a system evolves through in time. Specifically, the time-dependent PDFs of turbulent fluctuations for a given adiabatic index $A$ are computed. The changes in fluctuation statistics are then quantified in time by using information length. The numerical results provide time traces exhibiting intermittent plasma dynamics, and such behavior is identified by a rapid change in the information length. The effects of $A$ are discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Finite density QCD equation of state: Critical point and lattice-based 𝑇′ expansion

Here, we present a novel construction of the QCD equation of state (EoS) at finite baryon density. Our work combines a recently proposed resummation scheme for lattice QCD results with the universal critical behavior at the QCD critical point. This allows us to obtain a family of equations of state in the range 0 ≤ 𝜇 𝐵 ≤ 700 MeV and 25 MeV ≤ 𝑇 ≤ 800 MeV, which match lattice QCD results near 𝜇 𝐵 =0 while featuring a critical point in the 3D Ising model universality class. The position of the critical point can be chosen within the range accessible to beam-energy scan heavy-ion collision experiments. The strength of the singularity and the shape of the critical region are parametrized using a standard parameter set. We impose stability and causality constraints and discuss the available ranges of critical point parameter choices, finding that they extend beyond earlier parametric QCD EoS proposals. We present thermodynamic observables, including baryon density, pressure, entropy density, energy density, baryon susceptibility and speed of sound, that cover a wide range in the QCD phase diagram relevant for experimental exploration.

Astronomy & Astrophysics↗
DOE OSTI2020

Maxwell–Boltzmann statistics of the quantum ideal gas in the canonical ensemble

Abstract The Maxwell–Boltzmann statistics of the quantum ideal gas is studied through the canonical partition function by exactly counting discrete quantum states without the continuum approximation. Analytic expressions for energy, pressure, entropy, and heat capacity are expressed in terms of Jacobi theta functions and complete elliptic integrals. The results show typical effects of discrete energy levels in the low temperature limit while they reproduce thermodynamics of the classical ideal gas in the high temperature limit.

Mechanics↗
DOE OSTI2020

Effect of boundary conditions on fluctuations of the Bose condensate of interacting atoms

For a gas of trapped interacting atoms forming a Bose condensate, we demonstrate a possibility of a significant influence of the boundary conditions on the statistics of the number of particles in the fundamental mode of the system. The analysis is carried out in the Bogoliubov – Popov low-temperature approximation for model homogeneous cubic traps with periodic or combined periodic and zero boundary conditions. It is shown that the effect of the boundary conditions does not weaken even in the region of parameters corresponding to the relatively strong interaction in the Thomas – Fermi asymptotic case, and does not disappear when proceeding to the thermodynamic limit. (paper)

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Trajectory Ensemble Methods Provide Single-Molecule Statistics for Quantum Dynamical Systems

The emergence of experiments capable of probing quantum dynamics at the single-molecule level requires the development of new theoretical tools capable of simulating and analyzing these dynamics beyond an ensemble-averaged description. In this article, we present an efficient method for sampling and simulating the dynamics of the individual quantum systems that make up an ensemble and apply it to study the nonequilibrium dynamics of the ubiquitous spin-boson model. We generate an ensemble of single-system trajectories, and we analyze this trajectory ensemble using tools from classical statistical mechanics. Our results demonstrate that the dynamics of quantum coherence is highly heterogeneous at the single-system level due to variations in the initial bath configuration, which significantly affects the transient exchange of coherence between the system and its bath. Here, we observe that single systems tend to retain coherence over time scales longer than that of the ensemble. We also compute a novel thermodynamic entanglement entropy that quantifies a thermodynamic driving force favoring system–bath entanglement.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2006

Spatial and Temporal Distribution of Cloud Properties Observed by MODIS: Preliminary Level-3 Results from the Collection 5 Reprocessing

The Moderate Resolution Imaging Spectroradiometer (MODIS) was developed by NASA and launched onboard the Terra spacecraft on December 18, 1999 and Aqua spacecraft on May 4, 2002. It achieved its final orbit and began Earth observations on February 24, 2000 for Terra and June 24, 2002 for Aqua. A comprehensive set of operational algorithms for the retrieval of cloud physical and optical properties (optical thickness, effective particle radius, water path, thermodynamic phase) have recently been updated and are being used in the new "Collection 5" processing stream being produced by the MODIS Adaptive Processing System (MODAPS) at NASA GSFC. All Terra and Aqua data are undergoing Collection 5 reprocessing with an expected completion date by the end of 2006. The archived products from these algorithms include 1 km pixel-level (Level-2) and global gridded Level-3 products. The cloud products have applications in climate change studies, climate modeling, numerical weather prediction, as well as fundamental atmospheric research. In this talk, we will summarize the available Level-3 cloud properties and their associated statistical data sets, and show preliminary Terra and Aqua results from the available Collection 5 reprocessing effort. Anticipated results include the latitudinal distribution of cloud optical and radiative properties for both liquid water and ice clouds, as well as joint histograms of cloud optical thickness and effective radius for selected geographical locations around the world.

King, Michael D.↗
DOE OSTI2019

Macroscopic Thermodynamic Reversibility in Quantum Many-Body Systems

The resource theory of thermal operations, an established model for small-scale thermodynamics, provides an extension of equilibrium thermodynamics to nonequilibrium situations. On a lattice of any dimension with any translation-invariant local Hamiltonian, we identify a large set of translation-invariant states that can be reversibly converted to and from the thermal state with thermal operations and a small amount of coherence. These are the spatially ergodic states, i.e., states that have sharp statistics for any translation-invariant observable, and mixtures of such states with the same thermodynamic potential. As an intermediate result, we show for a general state that if the gap between the min- and the max-relative entropies to the thermal state is small, then the state can be approximately reversibly converted to and from the thermal state with thermal operations and a small source of coherence. Our proof provides a quantum version of the Shannon-McMillan-Breiman theorem for the relative entropy and a quantum Stein’s lemma for ergodic states and local Gibbs states. In this work, our results provide a strong link between the abstract resource theory of thermodynamics and more realistic physical systems as we achieve a robust and operational characterization of the emergence of a thermodynamic potential in translation-invariant lattice systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Recent trends and variability of temperature and atmospheric water vapor over South Asia

This study examines the recent trends and variability of temperature and atmospheric water vapor over South Asia during the summer monsoon season from 1970 to 2022. We employ gridded reanalysis and observational datasets to assess the trends and variability in surface temperature and further investigate the associated physical processes. Our results show that the surface temperature over South Asia has increased by 0.5 °C per decade. Notably, we find a statistically significant major transition in the surface temperature series in 1995, such that 1970–1994 (1995–2022) is associated with anomalous cooling (anomalous warming). Since 1995, not only have the temporal variations in regional surface temperature, atmospheric water vapor, and clear-sky downward longwave radiation been synchronous at interannual scales, but their largest spatial variations have been located mainly over the same region. A diagnosis of the atmospheric moisture budget reveals that the observed changes in water vapor convergence over South Asia are dominated by changes in mean circulation dynamics, while the change in thermodynamics is relatively small. The enhancement of the Somali low-level jet may contribute to increased water vapor in South Asia by modulating low-level circulations.

Atmospheric circulations↗
DOE OSTI2024

Bubble Point Measurements of cis-1,1,1,4,4,4-Hexafluorobutene [R-1336mzz(Z)] + trans-1,2-Dichloroethene [R-1130(E)] mixtures

Saturation pressures of pure R-1336mzz(Z) and R-1130(E) and bubble point pressures of three R-1336mzz(Z)/1130(E) blends were measured from 265 K to 360 K. For each pure refrigerant or refrigerant blend, a total of twenty unique saturation pressures or bubble points were measured. In total 100 unique state points were obtained. Presently, no Helmholtz-energy-explicit type equation of state (EoS) is available for R-1130(E). While an extended corresponding states EoS for R-1130(E) is available to estimate the properties of the R-1336mzz(Z)/1130(E) blend, this model does not resolve the azeotropic behavior of the mixture. Therefore, the perturbed-chain statistical-associating fluid theory (PC-SAFT) EoS is used to model the vapor–liquid equilibria of the R-1336mzz(Z)/1130(E) blend. PC-SAFT model parameters are reported, and the overall performance of the model is characterized by deviations from the experimental data.

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

Transport coefficients of warm dense matter from Kohn-Sham density functional theory

We present a comprehensive study of transport coefficients including DC electrical conductivity and related optical properties, electrical contribution to the thermal conductivity, and the shear viscosity via ab initio molecular dynamics and density functional theory calculations on the “priority 1” cases from the “Second Charged-Particle Transport Coefficient Workshop” [Stanek et al., Phys. Plasmas (to be published 2024)]. The purpose of this work is to carefully document the entire workflow used to generate our reported transport coefficients, up to and including our definitions of finite size and statistical convergence, extrapolation techniques, and choice of thermodynamic ensembles. In pursuit of accurate optical properties, we also present a novel, simple, and highly accurate algorithm for evaluating the Kramers–Kronig relations. These heuristics are often not discussed in the literature, and it is hoped that this work will facilitate the reproducibility of our data.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Atomistic simulations and machine learning of solute grain boundary segregation in Mg alloys at finite temperatures

Understanding solute segregation thermodynamics is the first step in investigating grain boundary (GB) properties, such as strong yttrium (Y) effects on grain growth and texture evolution in micro-scale polycrystalline magnesium (Mg) alloys. To estimate the average GB segregation behavior in low-solute-concentration Mg alloys (e.g., 2 at.% Y), a state-of-the-art spectral approach is applied based on a per-site segregation energy spectrum for Y solute atoms at zero K obtained from molecular statistics (MS) simulations of ~10 4 GB sites in Mg symmetric tilt GBs (STGBs). Although selected MS simulation results are consistent with verification by density functional theory (DFT) calculations, estimates of average segregation tendency based on the zero-K energy spectrum deviate from experimental observations. To resolve this problem, thermodynamic integration (TI) methods based on molecular dynamics (MD) simulations are used to determine the per-site segregation free energies of Y at representative GB sites, which show contributions beyond harmonic approximations can be important for certain GB sites at high temperatures. A surrogate model of per-site segregation free energy is constructed from a small set of TI data points using stacking cross-validation regressors and physics-informed descriptors. This model is applied to predict the Y segregation free energy spectra for thousands of GB sites in Mg STGBs with uncertainty quantification. Finally, the average segregation tendency predicted by the spectral approach based on the free energy spectra agrees well (within the uncertainty range) with experimental observations for micro-scale polycrystalline Mg alloys at typical thermomechanical processing temperatures (500 ~ 800 K), where thermodynamic equilibrium states are likely to be achieved due to fast diffusion.

Atomistic simulations↗
DOE OSTI2023

Investigation of Surface and Marine-Cloud Coupling and its Impact on Cloud Droplet Number Concentrations and Cloud Cover Over the Southern Ocean

The proposed work involves characterizing and quantifying both the thermodynamic and dynamical coupling of marine low clouds (MLC) with the sea surface using Atmospheric Radiation Measurement (ARM) observations during MARCUS field campaign and an LES model. ARM data from multiple sensors will be used (e.g., Doppler cloud radar, ceilometer, and microwave radiometer) to characterize the MLC-surface coupling by virtue of the vertical structure and integrated quantities of boundary-layer clouds, aerosols, as well as atmospheric profiles and surface meteorology. We have used a combination of case studies and statistics-based composite analyses to find any linkages between large-scale dynamics, MLC-surface coupling, and cloud and boundary layer properties, the sequence of which reflects the chain of causality. An LES model with explicit aerosol physics, which includes the cycle of aerosols by being consumed as CCN and be regenerated following cloud droplet evaporation, has been run to determine the sources and sinks of Nd and their dependence on the degree of MLC-surface coupling. We have examined the systematic differences in both Nd and cloud occurrence between the two clusters under different meteorological conditions and further examine their respective roles, as well as causal relationships by means of LES modeling. This study helped improve our understanding of the ACI by differentiating the dynamic role of the coupling and cloud physics denoted by Nd, bridging the linkage in the chain toward understanding mechanisms governing the persistence of MLC over the Southern Ocean, solving the long-lasting problem of the cloud cover underestimation over the SO by GCMs. Ample ARM data and LES model have been employed to achieve the objectives of the study.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Experimental investigation of turbulent wake flows in a helically wrapped rod bundle in presence of localized blockages

In nuclear sodium fast reactors, bundles of rods are tightly packed into a triangular lattice, enclosed in a hexagonal duct, and each pin is spirally wrapped with a thin wire. Flow blockages can potentially impact the local flow characteristics and heat transfer mechanisms in the bundle due to its small subchannel size. The effects of the blockage on the flow structures and heat transfer mechanisms are important aspects that require an accurate investigation. In this study, the flow-field characteristics in the vicinity of a blockage located in the exterior subchannel of rod bundles with helically wrapped wires were experimentally investigated. The velocity fields in the exterior subchannel were acquired by applying matched-index-of-refraction and time-resolved particle image velocimetry (TR-PIV) techniques for Reynolds numbers of Re 1 = 4000 and Re 2 = 17 000, i.e., equivalent to Rew 1 = 19 600 and Rew 2 = 83 200, respectively, based on the blockage width. The results from the TR-PIV measurements revealed an arch-shaped vortex with a large flow recirculation and a pair of counter-rotating vortices in the wake region downstream of the blockage, which is commonly observed in the wake flow of bluff bodies. The relative lateral distance and angle between the two vortices decreased when the Reynolds numbers increased. Profiles of maximum turbulence intensity along the shear layers illustrated the transition process including the growth, peak, and decay along the flow direction. From the spectral analysis of the turbulent velocities extracted at points along the shear layer, the Strouhal numbers ( St ) representing the vortex shedding frequency were found to be St = 0.25 and St = 0.56 for the left and right shear layers, respectively. Characteristics of shear layers generated by the blockage in the exterior subchannel were investigated via the two-point cross correlation of fluctuating velocities. The patiotemporal cross correlations of turbulent velocities, computed at points in the region where the left shear layer exhibited rolling effects and vortex breakdowns, were considerably wider and longer. The convection velocity U c was estimated to be ~0.82 U m to 0.93 U m . Proper orthogonal decomposition (POD) analysis was applied to the instantaneous velocity fields to extract the statistically dominant flow structures. It was found that POD modes 2–3 and 4–5 formed the pair modes when the corresponding POD temporal coefficients depicted sinusoidal shapes and exhibited nearly circular orbits in the phase space. Spectral analysis of the POD temporal coefficients confirmed the vortex shedding frequencies detected in the analysis of turbulent velocities.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

The performance of ensemble-based free energy protocols in computing binding affinities to ROS1 kinase

Optimization of binding affinities for compounds to their target protein is a primary objective in drug discovery. Herein we report on a collaborative study that evaluates a set of compounds binding to ROS1 kinase. We use ESMACS (enhanced sampling of molecular dynamics with approximation of continuum solvent) and TIES (thermodynamic integration with enhanced sampling) protocols to rank the binding free energies. The predicted binding free energies from ESMACS simulations show good correlations with experimental data for subsets of the compounds. Consistent binding free energy differences are generated for TIES and ESMACS. Although an unexplained overestimation exists, we obtain excellent statistical rankings across the set of compounds from the TIES protocol, with a Pearson correlation coefficient of 0.90 between calculated and experimental activities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Characteristic momentum of Hydro + and a bound on the enhancement of the speed of sound near the QCD critical point

Near the critical point in the QCD phase diagram, hydrodynamics breaks down at a momentum where the frequency of the fastest hydrodynamic mode becomes comparable with the decay rate of the slowest nonhydrodynamic mode. Hydro+ was developed as a framework which extends the range of validity of hydrodynamics beyond that momentum value. This was achieved through coupling the hydrodynamic modes to the slowest nonhydrodynamic mode. In this work, analyzing the spectrum of linear perturbations in Hydro+, we find that a slow mode falls out of equilibrium if its momentum is greater than a characteristic momentum value. That characteristic momentum turns out to be set by the branch points of the dispersion relations. These branch points occur at the critical momenta of so-called spectral curves and are related to the radius of convergence of the derivative expansion. The existence of such a characteristic momentum scale suggests that a particular class of slow modes has no remarkable effect on the flow of the plasma. Based on these results, we show that there is an enhancement of the speed of sound due to the Hydro+ corrections compared to the known thermodynamic corrections near the critical point. This enhancement can not exceed a temperature-dependent upper bound which we derive near the critical point in the QCD phase diagram.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Thermodynamically informed priors for uncertainty propagation in first-principles statistical mechanics

Here, this work demonstrates how first-principles statistical mechanics approaches within a Bayesian framework can quantify and propagate uncertainties to downstream thermodynamic calculations. To address the issue of Bayesian prior selection, knowledge of 0 K ground states in the material system of interest is incorporated into the prior. The effectiveness of this framework is shown by creating a phase diagram for the fcc zirconium nitride system, including confidence intervals on order-disorder transition temperatures.

Bayesian methods↗
DOE OSTI2022

Uncertainty propagation in pore water chemical composition calculation using surrogate models

Performance assessment in deep geological nuclear waste repository systems necessitates an extended knowledge of the pore water chemical conditions prevailing in host-rock formations. In the last two decades, important progress has been made in the experimental characterization and thermodynamic modeling of pore water speciation, but the influence of experimental artifacts and uncertainties of thermodynamic input parameters are seldom evaluated. In this respect, we conducted an uncertainty propagation study in a reference geochemical model describing the pore water chemistry of the Callovian-Oxfordian clay formation. Nineteen model input parameters were perturbed, including those associated to experimental characterization (leached anions, exchanged cations, cation exchange selectivity coefficients) and those associated to generic thermodynamic databases (solubilities). A set of 13 quantities of interest were studied by the use of polynomial chaos expansions built non-intrusively with a least-squares forward stepwise regression approach. Training and validation sets of simulations were carried out using the geochemical speciation code PHREEQC. The statistical results explored the marginal distribution of each quantity of interest, their bivariate correlations as well as their global sensitivity indices. The influence of the assumed distributions for input parameters uncertainties was evaluated by considering two parametric domain sizes.

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

Bipartite mutual information in classical many-body dynamics

Information theoretic measures have helped to sharpen our understanding of many-body quantum states. As perhaps the most well-known example, the entanglement entropy (or more generally, the bipartite mutual information) has become a powerful tool for characterizing the dynamical growth of quantum correlations. By contrast, although computable, the bipartite mutual information (MI) is almost never explored in classical many particle systems; this owes in part to the fact that computing the MI requires keeping track of the evolution of the full probability distribution, a feat which is rarely done (or thought to be needed) in classical many-body simulations. Here, we utilize the MI to analyze the spreading of information in 1D elementary cellular automata (CA). Broadly speaking, we find that the behavior of the MI in these dynamical systems exhibits a few different types of scaling that roughly correspond to known CA universality classes. Of particular note is that we observe a set of automata for which the MI converges parametrically slowly to its thermodynamic value. We develop a microscopic understanding of this behavior by analyzing a two-species model of annihilating particles moving in opposite directions. Furthermore, our work suggests the possibility that information theoretic tools such as the MI might enable a more fine-grained characterization of classical many-body states and dynamics.

Cellular automata↗