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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

High-Energy Collision of Quarks and Mesons in the Schwinger Model: From Tensor Networks to Circuit QED

With the aim of studying nonperturbative out-of-equilibrium dynamics of high-energy particle collisions on quantum simulators, we investigate the scattering dynamics of lattice quantum electrodynamics in 1 + 1 dimensions. Working in the bosonized formulation of the model and in the thermodynamic limit, we use uniform-matrix-product-state tensor networks to construct multiparticle wave-packet states, evolve them in time, and detect outgoing particles post collision. This facilitates the numerical simulation of scattering experiments in both confined and deconfined regimes of the model at different energies, giving rise to rich phenomenology, including inelastic production of quark and meson states, meson disintegration, and dynamical string formation and breaking. We obtain elastic and inelastic scattering cross sections, together with time-resolved momentum and position distributions of the outgoing particles. Furthermore, we propose an analog circuit-QED implementation of the scattering process that is native to the platform, requires minimal ingredients and approximations, and enables practical schemes for particle wave-packet preparation and evolution. Furthermore, this study highlights the role of classical and quantum simulation in enhancing our understanding of scattering processes in quantum field theories in real time.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

\( \mathcal{N} \) = 4 supersymmetric Yang-Mills thermodynamics to order λ 2

We calculate the resummed perturbative free energy of \( \mathcal{N} \) = 4 supersymmetric Yang-Mills in four spacetime dimensions (SYM 4 , 4 ) through second order in the ’t Hooft coupling λ at finite temperature and zero chemical potential. Our final result is ultraviolet finite and all infrared divergences generated at three-loop level are canceled by summing over SYM 4 , 4 ring diagrams. Non-analytic terms at \( \mathcal{O} \) ( λ 3 / 2 ) and \( \mathcal{O} \) ( λ 2 log λ ) are generated by dressing the A 0 and scalar propagators. The gauge-field Debye mass m D and the scalar thermal mass M D are determined from their corresponding finite-temperature self-energies. Based on this, we obtain the three-loop thermodynamic functions of SYM 4 , 4 to \( \mathcal{O} \) ( λ 2 ). We compare our final result with prior results obtained in the weak- and strong-coupling limits and construct a generalized Padé approximant that interpolates between the weak-coupling result and the large- N c strong-coupling result. Our results suggest that the \( \mathcal{O} \) ( λ 2 ) weak-coupling result for the scaled entropy density is a quantitatively reliable approximation to the scaled entropy density for 0 ≤ λ ≲ 2.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Spectral gaps of two- and three-dimensional many-body quantum systems in the thermodynamic limit

We present an expression for the spectral gap, opening up new possibilities for performing and accelerating spectral calculations of quantum many-body systems. We develop and demonstrate one such possibility in the context of tensor network simulations. Our approach requires only minor modifications of the widely used simple update method and is computationally lightweight relative to other approaches. We validate it by computing spectral gaps of the 2D and 3D transverse-field Ising models and find strong agreement with previously reported perturbation theory results. Published by the American Physical Society 2024

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Equations of State in Computational Physics: What, Why, and How

Summary: 1. Equations of state furnish thermodynamic properties of a material. 2. Usually involve P, p (or V), and T, or P, r, and E 3. Necessary ingredient to solve compressible flow problems. 4. Varieties: i. Analytical expressions (ideal gas, Grüneisen) – fast, convenient for verification and test problems ii. Graphs and charts – good for hand calculations iii. Tables and databases – generally most accurate, require interpolation i. Steam tables ii. NIST database iii. SESAME EOS Library 5. Constructed by using semi-empirical models from Statistical Mechanics and fitting to available data

36 MATERIALS SCIENCE↗
DOE OSTI2020

Group-III quantum defects in diamond are stable spin-1 color centers

Color centers in diamond have emerged as leading solid-state “artificial atoms” for a range of quantum technologies, from quantum sensing to quantum networks. Concerted research activities are now underway to identify new color centers that combine stable spin and optical properties of the nitrogen vacancy (NV – ) with the spectral stability of the silicon vacancy (SiV – ) centers in diamond, with recent research identifying other group-IV color centers with superior properties. In this paper, we investigate a class of diamond quantum emitters from first principles, the group-III color centers, which we show to be thermodynamically stable in a spin-1, electric-field-insensitive structure. Further, from ab initio electronic structure methods, we characterize the product Jahn-Teller (pJT) effect present in the excited-state manifold of these group-III color centers, where we capture symmetry-breaking distortions associated with strong electron-phonon coupling. These predictions can guide experimental identification of group-III vacancy centers and their use in applications in quantum information science and technology.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Direct CO 2 Reduction to CO with an Fe 4 S 4 -Based Coordination Polymer

Fe 4 S 4 clusters play essential roles in nature, classically in electron transport but increasingly in newly discovered reactivity or catalysis. These roles have spurred interest in developing synthetic Fe 4 S 4 systems and while several molecular and material systems built from Fe 4 S 4 clusters have been developed, comparatively few examples of synthetic Fe 4 S 4 cluster-based catalysts exist. Herein, we present the use of an Fe 4 S 4 -based coordination polymer as a catalyst for the direct and selective electroreduction of CO 2 to CO. Computational studies suggest that the reaction proceeds through CO 2 binding to a reduced Fe 4 S 4 cluster, followed by a series of protonation, reduction, and H 2 O loss steps to yield a CO-bound cluster that can finally exchange with CO 2 to restart the catalytic cycle. CO bound clusters are predicted to be thermodynamically stable, suggesting that carbonyl species might be off-cycle intermediates. Mechanistic CV studies as well as in situ studies by IR spectroscopy provide evidence for carbonyl-ligated clusters, supporting these compounds as unusual examples of small molecule binding to Fe 4 S 4 clusters. Finally, this work establishes Fe 4 S 4 cluster-based coordination polymers as direct electrocatalysts for CO 2 reduction and provides mechanistic insights into how these species mediate catalytic conversions of small molecules.

cluster chemistry↗
DOE OSTI2021

Gravity effects on Hawking radiation from charged black strings in Rastall theory

Highlights: • Introductory review of charged black strings in Rastall theory. • Detailed description of Hawking temperature. • Graphically Analysis of Hawking temperature. • Discuss the stability of charged black strings. The Rastall theory of gravity is the generalized form of the Einstein theory which describes the conservation law of energy and momentum tensor. In our work, we compute the charged black strings solution in the background of Rastall theory by applying the Newman–Janis approach. After computing the charged black strings solution in the background of Rastall theory, we study the thermodynamical property (i.e., Hawking temperature) for the charged black strings. Furthermore, we investigate the graphical representation of Hawking temperature via event horizon to check the stability conditions of charged black strings under the influence of Rastall theory. Moreover, we examine the modified Hawking temperature for charged black strings in Rastall theory by taking into account the quantum gravity effects. We also discuss the physical state of charged black strings under the effects of quantum gravity and spin parameter (appears due to Rastall theory in charged black strings solution).

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Band Energy Dependence of Defect Formation in the Topological Semimetal Cd3As2

Cadmium Arsenide (Cd3As2) is a prototypical Dirac semimetal that manifests topological properties in a 3D bulk material. In defect-free Cd3As2, the Fermi level lies at a minimum in the density of states at the Dirac point, but experimentally it forms with excess electron carriers and an elevated EF, thereby masking the topological features. To computationally study the self-doping of Cd3As2, we combine density functional theory (DFT) calculations for defect formation energies with quasi-particle self-consistent GW (QSGW) electronic structure calculations. We demonstrate an innate dependence of the point defect formation energies on carrier concentrations and use the QSGW calculated density of states to extrapolate formation energies to arbitrary electron concentrations. This approach allows the quantitative modeling of thermodynamic defect equilibria in topological semimetals and is used to predict how Cd3As2 growth conditions affect the position of EF relative to the Dirac point.

CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS↗
DOE OSTI2025

Linear Velocity Problems Part 2: Thermodynamic Considerations

A compressible polytropic gas, in one dimensional planar, cylindrical, or spherical coordinate systems, is examined through four thermodynamic properties: mass density, pressure, specific internal energy (SIE), and entropy, under the assumptions that the fluid velocity is linearly proportional to the radial coordinate and that the Euler gas dynamics equations assert a self similar solution class. The behavior of the thermodynamics is almost entirely determined by an arbitrary function that results from the derivation of the density distribution. Through physical and other arguments, the arbitrary function can be plotted spatially with time profiles, providing a deeper understanding of the system and how the arbitrary function affects the behavior of the compressible gas.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Discrete stochastic model of point defect-dislocation interaction for simulating dislocation climb

Dislocation climb is an important high temperature process in metals plasticity, responsible for the phenomena such as creep, swelling, or hardening. Climb is defined by the ability of dislocations to leave their original glide plane by interacting with point defects. As such, dislocation climb is controlled by point defect diffusion/absorption/emission, all of which involve thermal activation. The existing thermodynamically consistent models for climb are generally formulated in a continuum framework, through the definition of effective defect fluxes and climb propensities in response to thermodynamic driving forces. However, the point-wise discrete nature of vacancies (and/or self-interstitials) confers a highly discrete nature to the climb dynamics, which is also strongly affected by elastic forces. The combination of discreteness, thermal activation, and elasticity makes this process too challenging for direct atomistic methods such as molecular dynamics. Here we develop a kinetic Monte Carlo model that captures vacancy generation and transport kinetics acting in conjuction with the evolving elastic fields provided by discrete dislocation dynamics simulations. The two models are coupled via the applied stresses and stress gradients generated by dislocation structures at vacancy locations. Our simulations reveal two surprising results. First that climb is dominated by vacancy emission even when the background vacancy concentration is much higher than the equilibrium one. And, second, that climb velocities might be much faster than otherwise believed when one uses the classical theories of climb. These effects are due to the locality of vacancy-dislocation processes, which are not captured in classical treatments that assume smooth vacancy fluxes and homogeneous concentrations. We apply the method to study elementary climb processes in body-centered cubic iron and furnish climb mobility functions to be used in parametric dislocation dynamics and/or crystal plasticity simulations. Here, we apply the technique to study non-conservative plastic bypass of spherical precipitates by edge dislocations and point out the differences between our discrete approach and existing continuum formulations.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Field-induced quantum critical point in the itinerant antiferromagnet Ti 3 Cu 4

New phases of matter emerge at the edge of magnetic instabilities, which can occur in materials with moments that are localized, itinerant or intermediate between these extremes. In local moment systems, such as heavy fermions, the magnetism can be tuned towards a zero-temperature transition at a quantum critical point (QCP) via pressure, chemical doping, and, rarely, magnetic field. By contrast, in itinerant moment systems, QCPs are more rare, and they are induced by pressure or doping; there are no known examples of field induced transitions. This means that no universal behaviour has been established across the whole itinerant-to-local moment range—a substantial gap in our knowledge of quantum criticality. Here we report an itinerant antiferromagnet, Ti 3 Cu 4 , that can be tuned to a QCP by a small magnetic field. We see signatures of quantum criticality and the associated non-Fermi liquid behaviour in thermodynamic and transport measurements, while band structure calculations point to an orbital-selective, spin density wave ground state, a consequence of the square net structural motif in Ti 3 Cu 4 . Ti 3 Cu 4 thus provides a platform for the comparison and generalisation of quantum critical behaviour across the whole spectrum of magnetism.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Confinement-Driven Heterogeneous Benzene Crystallization in Silica Nanopores

Nanoconfinement alters the thermodynamics, dynamics, and kinetics of fluids hosted in nanoscale solid nanopores to an extent that depends on the characteristics of the confining space and the chemistry of the confined fluids. Confinement-induced alterations in the phase behavior of confined energetic fluids under high pressure or low temperature are highly relevant to subsurface and subsea phenomena such as fluid flow in porous media, hydrate formation and dissociation, and gas storage capacity. Although extensive efforts have been directed toward understanding the phase behavior of confined fluids, the role of solid-liquid interfaces in the phase transitions of organic liquids has not been resolved yet. Here, we explore the onset and growth of benzene crystallization confined in 6 nm sized SBA-15 silica nanopores in the temperature range 300-200 K using in situ extended range small-angle and wide-angle X-ray scattering (SAXS/WAXS) measurements and atomistic classical molecular dynamics (MD) simulations. The crystallization onset of confined benzene depresses to 265 K compared to the freezing point of bulk benzene ( ~278 K), followed by the continuous growth of the emerged crystals in the pore space with complete crystallization at 200 K. The orientation of the emerged benzene crystals is dominated by parallel (π-π stacking) and perpendicular (T-shape stacking) orientations along the cylindrical pore radius and pore length, respectively. The onset of benzene crystals occurs heterogeneously on the pore surface and grows continuously toward the pore center. Further, confined benzene undergoes a dynamical crossover from fragile to strong dynamics behavior, inferred from the rotational and translational diffusion. The insights provided by this study have significant implications for the phase transitions of confined organic liquids that are relevant to a wide range of applications in the biological, geological, environmental, and chemical fields.

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

Signatures of a Majorana-Fermi surface in the Kitaev magnet Ag 3 LiIr 2 O 6

Detecting Majorana fermions in experimental realizations of the Kitaev honeycomb model is often complicated by non-trivial interactions inherent to potential spin liquid candidates. In this work, we identify several distinct thermodynamic signatures of massive, itinerant Majorana fermions within the well-established analytical paradigm of Landau-Fermi liquid theory. We find a qualitative and quantitative agreement between the salient features of our Landau-Majorana liquid theory and the Kitaev spin liquid candidate Ag 3 LiIr 2 O 6 . Our study presents strong evidence for a Fermi liquid-like ground state in the fundamental excitations of a honeycomb iridate, and opens new experimental avenues to detect itinerant Majorana fermions in condensed matter systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Chiral hydrodynamics in strong external magnetic fields

We construct the general hydrodynamic description of (3+1)-dimensional chiral charged (quantum) fluids subject to a strong external magnetic field with effective field theory methods. We determine the constitutive equations for the energy-momentum tensor and the axial charge current, in part from a generating functional. Furthermore, we derive the Kubo formulas which relate two-point functions of the energy-momentum tensor and charge current to 27 transport coefficients: 8 independent thermodynamic, 4 independent non-dissipative hydrodynamic, and 10 independent dissipative hydrodynamic transport coefficients. Five Onsager relations render 5 more transport coefficients dependent. We uncover four novel transport effects, which are encoded in what we call the shear-induced conductivity, the two expansion-induced longitudinal conductivities and the shear-induced Hall conductivity. Remarkably, the shear-induced Hall conductivity constitutes a novel non-dissipative transport effect. As a demonstration, we compute all transport coefficients explicitly in a strongly coupled quantum fluid via holography.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

An Ab Initio Molecular Dynamics Study of Key Thermodynamic Input Parameters for Computer Simulation of U-6Nb Solidification

The key to metallic fuel development is the fabrication of uranium metal and alloys into fuel forms. U-Nb alloys are one of the best candidates for a metallic fuel alloy with high-temperature strength sufficient to support the core, acceptable nuclear properties, good fabricability, and compatibility with usable coolant media. Melt processing has been a key component of the metallic fuel cycle, and process models require thermophysical parameters at elevated temperatures, particularly above the melting temperatures, regarding which experimental data are scarce, for accurate simulations and process development. By means of ab initio density-functional theory (DFT) quantum molecular dynamics (QMD), we have calculated the main thermophysical parameters—the density, thermal expansion coefficient, specific heat, thermal conductivity, melting temperature, latent heat of fusion, and viscosity—used in the modeling of the U-6 wt.% Nb alloy casting. The melting temperature of the U-6 wt.% Nb alloy at ambient pressure is obtained by means of QMD simulations using the Z-method. The ambient volume change and latent heat of melting of U-6 wt.% Nb are also derived from QMD simulations in conjunction with analytical fitting for the energy and pressure. The thermal conductivity for the solid U-Nb alloy is calculated from the semi-classical Boltzmann transport equation combined with an estimate of the electron relaxation time obtained from DFT simulations.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Mathematical analysis of laboratory microbial experiments demonstrating deterministic chaotic dynamics

Presented is a system of four ordinary differential equations and a mathematical analysis of microbiological experiments in a four-component chemostat—nutrient n, rods r, cocci c, and predators p. The analysis is consistent with the conclusion that previous experiments produced features of deterministic chaotic and classical dynamics depending on dilution rate. The surrogate model incorporates as much experimental detail as possible, but necessarily contains unmeasured parameters. The objective is to understand better the differences between model simulations and experimental results in complex microbial populations. The key methodology for simulation of chaotic dynamics, consistent with the measured dilution rate and microbial volume averages, was to cause the preference of p for r vs. c to vary with the r and c concentrations, to make r more competitive for nutrient than c, and to recycle some dying p biomass, leading to a modified version of the Monod kinetics model. Our mathematical model demonstrated that the occurrence of chaotic dynamics requires a predator, p, preference for r versus c to increase significantly with increases in r and c populations. Also included is a discussion of several generalizations of the existing model and a possible involvement of the minimum energy dissipation principle. This principle appears fundamental to thermodynamic systems including living systems. Several new experiments are suggested.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Electronic energy gap closure and metal-insulator transition in dense liquid hydrogen

Here, using quantum Monte Carlo (QMC) calculations, we investigate the insulator-metal transition observed in liquid hydrogen at high pressure. Below the critical temperature of the transition from the molecular to the atomic liquid, the fundamental electronic gap closure occurs abruptly, with a small discontinuity reflecting the weak first-order transition in the thermodynamic equation of state. Above the critical temperature, molecular dissociation sets in while the gap is still open. When the gap closes, the decay of the off-diagonal reduced density matrix shows that the liquid enters a gapless, but localized, phase: there is a crossover between the insulating and the metallic liquids. Compared to different density functional theory (DFT) functionals, our QMC calculations provide larger values for the fundamental gap and the electronic density of states close to the band edges, indicating that optical properties from DFT potentially benefit from error cancellations.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Modeling the behavior of concentrated aqueous HNO 3 using machine learning interatomic potentials

We develop two multi-defect machine learning interatomic potentials (MLIPs) trained at the BLYP-D2 and PBE-D3 density functional theories using the DeepMD-kit, allowing for the investigation of structural and thermodynamic properties of nitric acid over a wide range of concentrations via molecular dynamics (MD) simulations. We directly compute the degree of dissociation, α, and pK a from MD simulations, revealing that HNO 3 behaves as a weaker acid at higher concentrations, noting that our standard-state pK a value is in excellent agreement with the experimental one. In general, good agreement is observed with experimental results such as α and density outside the training dataset, with only modest deviations at low-to-medium concentrations. We benchmark our custom multi-defect DeepMD MLIPs against foundational models MACE-MP0 and MACE-OFF23. The foundation models capture some aspects of HNO 3 /NO 3 − solvation in concentrated nitric acid but show noticeable density errors and miss subtle structural features relevant to spectroscopy, whereas the bespoke DeepMD MLIPs yield more compact solvation shells, reproduce density-concentration trends, and run ∼12–15× faster than MACE-MP0. Although classical FFs are still more efficient and match experimental densities better, they lack chemical reactivity and thus cannot predict α or pK a , underscoring the need for system-specific reactive MLIPs beyond universal MLIPs.

Dinpajooh, Mohammadhasan [Pacific Northwest Nation↗