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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Analysis and Entropy Stability of the Line-Based Discontinuous Galerkin Method

We develop a discretely entropy-stable line-based discontinuous Galerkin method for hyperbolic conservation laws based on a flux differencing technique. By using standard entropy-stable and entropy-conservative numerical flux functions, this method guarantees that the discrete integral of the entropy is non-increasing. This nonlinear entropy stability property is important for the robustness of the method, in particular when applied to problems with discontinuous solutions or when the mesh is under-resolved. This line-based method is significantly less computationally expensive than a standard DG method. Numerical results are shown demonstrating the effectiveness of the method on a variety of test cases, including Burgers’ equation and the Euler equations, in one, two, and three spatial dimensions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2013

Elevated-Temperature Corrosion of CoCrCuFeNiAl0.5Bx High-Entropy Alloys in Simulated Syngas Containing H2S

High-entropy alloys are formed by synthesizing five or more principal elements in equimolar or near equimolar concentrations. Microstructure of the CoCrCuFeNiAl{sub 0.5}B{sub x} (x = 0, 0.2, 0.6, 1) high-entropy alloys under investigation is composed of a mixture of disordered bcc and fcc phases and borides. These alloys were tested gravimetrically for their corrosion resistance in simulated syngas containing 0, 0.01, 0.1, and 1 % H{sub 2}S at 500 °C. The exposed coupons were characterized using XRD and SEM. No significant corrosion was detected at 500 °C in syngas containing 0 and 0.01 % H{sub 2}S while significant corrosion was observed in syngas containing 0.1 and 1 % H{sub 2}S. Cu{sub 1.96}S was the primary sulfide in the external corrosion scale on the low-boron high-entropy alloys, whereas FeCo{sub 4}Ni{sub 4}S{sub 8} on the high-boron high-entropy alloys. Multi-phase Cu-rich regions in the low-B high-entropy alloys were vulnerable to corrosive attack.

36 MATERIALS SCIENCE↗
DOE OSTI2012

The Gaussian entropy of fermionic systems

We consider the entropy and decoherence in fermionic quantum systems. By making a Gaussian Ansatz for the density operator of a collection of fermions we study statistical 2-point correlators and express the entropy of a system fermion in terms of these correlators. In a simple case when a set of N thermalised environmental fermionic oscillators interacts bi-linearly with the system fermion we can study its time dependent entropy, which also represents a quantitative measure for decoherence and classicalization. We then consider a relativistic fermionic quantum field theory and take a mass mixing term as a simple model for the Yukawa interaction. It turns out that even in this Gaussian approximation, the fermionic system decoheres quite effectively, such that in a large coupling and high temperature regime the system field approaches the temperature of the environmental fields. - Highlights: Black-Right-Pointing-Pointer We construct the Gaussian density operator for relativistic fermionic systems. Black-Right-Pointing-Pointer The Gaussian entropy of relativistic fermionic systems is described in terms of 2-point correlators. Black-Right-Pointing-Pointer We explicitly show the growth of entropy for fermionic fields mixing with a thermal fermionic environment.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

A perspective on challenges and opportunities in developing high entropy-ultra high temperature ceramics

The emergence of a new class of high entropy ultra-high temperature ceramics (HE-UHTCs) is expected to possess exceptionally superior mechanical, oxidation, and erosion resistance as compared to conventional UHTCs. The improvement in the properties of HE-UHTCs is attributed to the high configurational entropy of the multi-component system stabilized into a single-phase, but with little discussion on entropy contributions. This perspective article presents a viewpoint on the critical scientific question regarding the actual role entropy plays in stabilizing and enhancing the thermo-mechanical properties of a multi-component system. The high throughput first-principle calculations, which can provide the entropy formation ability (EFA) of thermodynamically stable HE-UHTCs, can prove to be valuable toolset to this puzzle. HE-UHTCs show enhancement in the mechanical properties much higher than the predicted rule of the mixture, which cannot traditionally be explained by a mere solid solution formation effect. Additionally, isothermal oxidation studies of HE-UHTCs limited to furnace testing state remarkable oxidation resistance which is attributed to the passivity of complex, layered structure, and composition of the oxide scale. However, whether all the constituents in the HE-UHTC system react simultaneously or preferential oxidation takes place needs to be addressed. To address all these issues, an integrated computational and experimental approach has been postulated towards designing a thermal protection system (TPS) for re-entry applications. Succeeding the approach will provide new opportunities in the compositional space of HE-UHTCs with tailored properties.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Entropy in self-similar shock profiles

In this paper, we study the structure of a gaseous shock, and in particular the distribution of entropy within, in both a thermodynamics and a statistical mechanics context. The problem of shock structure has a long and distinguished history that we review. We employ the Navier–Stokes equations to construct a self–similar version of Becker’s solution for a shock assuming a particular (physically plausible) Prandtl number; that solution reproduces the well–known result of Morduchow & Libby that features a maximum of the equilibrium entropy inside the shock profile. We then construct an entropy profile, based on gas kinetic theory, that is smooth and monotonically increasing. The extension of equilibrium thermodynamics to irreversible processes is based in part on the assumption of local thermodynamic equilibrium. We show that this assumption is not valid except for the weakest shocks. Finally, we conclude by hypothesizing a thermodynamic nonequilibrium entropy and demonstrating that it closely estimates the gas kinetic nonequilibrium entropy within a shock.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Entropy stable modal discontinuous Galerkin schemes and wall boundary conditions for the compressible Navier-Stokes equations

Entropy stable schemes ensure that physically meaningful numerical solutions also satisfy a semi-discrete entropy inequality under appropriate boundary conditions. Here in this work, we describe a discretization of viscous terms in the compressible Navier-Stokes equations which enables a simple and explicit imposition of entropy stable no-slip and reflective (symmetry) wall boundary conditions for discontinuous Galerkin (DG) discretizations. Specifically, we derive methods for imposing adiabatic no-slip and reflective (symmetry) boundary conditions for modal entropy stable DG formulations which preserve a semi-discrete entropy inequality. Numerical results confirm the robustness and accuracy of the proposed approaches.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Structure-preserving neural networks for the regularized entropy-based closure of a linear, kinetic, radiative transport equation

The main challenge of large-scale numerical simulation of radiation transport is the high memory and computation time requirements of discretization methods for kinetic equations. In this work, we derive and investigate a neural network-based approximation to the entropy-based closure method to accurately compute the solution of the multi-dimensional moment system with a low memory footprint and competitive computational time. We extend methods developed for the standard entropy-based closure to the regularized entropy-based closures. The main idea is to interpret structure-preserving neural network approximations of the regularized entropy-based closure as a two-stage approximation to the original entropy-based closure. We conduct a numerical analysis of this approximation and investigate optimal parameter choices. Our numerical experiments demonstrate that the method has a much lower memory footprint than traditional methods with competitive computation times and simulation accuracy. The code and all trained networks are provided on GitHub.

entropy closure↗
DOE OSTI2026

Neural entropy-stable conservative flux form neural networks for learning hyperbolic conservation laws

We propose a neural entropy-stable conservative flux form neural network (NESCFN) for learning hyperbolic conservation laws and their associated entropy functions directly from solution trajectories, without requiring any predefined numerical discretization. While recent neural network architectures have successfully integrated classical numerical principles into learned models, most rely on prior knowledge of the governing equations or assume a fixed discretization. Our approach removes this dependency by embedding entropy-stable design principles into the learning process itself, enabling the discovery of physically consistent dynamics in a fully data-driven setting. By jointly learning both the flux function and a corresponding entropy, NESCFN promotes conservation and entropy dissipation, which is critical for long-term stability and fidelity in the system of hyperbolic conservation laws. Furthermore, numerical results demonstrate that the method achieves stability and conservation over extended time horizons and accurately captures shock propagation speeds, even without oracle access to future-time solution profiles in the training data.

Conservative flux form↗
DOE OSTI2024

A general flame aerosol route to high-entropy nanoceramics

High-entropy ceramics are an emerging class of materials with fascinating characteristics. However, elemental immiscibility and crystal complexity limit the development of a general synthesis strategy, and common methods yield bulk materials. Here, we introduce a transformative non-equilibrium flame aerosol technique for synthesizing high-entropy nanoceramics. This scalable, one-step process enables the production of high-entropy oxide nanoceramics with an unprecedented diversity of crystal structures, including fluorite-phase materials that integrate up to 22 distinct cation elements. The method’s capacity for entropic stabilization and grain refinement significantly improves the thermal stability of these nanostructures. In a representative application, a Pt-(MgCoNiCuZn)O high-entropy single-atom catalyst showed superior activity and long-term stability, maintaining constant CO 2 conversion over 670 h and dramatically outperforming conventional catalysts. Finally, the general approach opens a vast composition and structure space for the creation of high-entropy oxide nanomaterials for application across diverse fields, including catalysis, energy storage, sensing, and thermal management.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Kinetic entropy-based measures of distribution function non-Maxwellianity: theory and simulations

We investigate kinetic entropy-based measures of the non-Maxwellianity of distribution functions in plasmas, i.e. entropy-based measures of the departure of a local distribution function from an associated Maxwellian distribution function with the same density, bulk flow and temperature as the local distribution. First, we consider a form previously employed by Kaufmann & Paterson (J. Geophys. Res., vol. 114, 2009, A00D04), assessing its properties and deriving equivalent forms. To provide a quantitative understanding of it, we derive analytical expressions for three common non-Maxwellian plasma distribution functions. We show that there are undesirable features of this non-Maxwellianity measure including that it can diverge in various physical limits and elucidate the reason for the divergence. We then introduce a new kinetic entropy-based non-Maxwellianity measure based on the velocity-space kinetic entropy density, which has a meaningful physical interpretation and does not diverge. We use collisionless particle-in-cell simulations of two-dimensional anti-parallel magnetic reconnection to assess the kinetic entropy-based non-Maxwellianity measures. We show that regions of non-zero non-Maxwellianity are linked to kinetic processes occurring during magnetic reconnection. We also show the simulated non-Maxwellianity agrees reasonably well with predictions for distributions resembling those calculated analytically. These results can be important for applications, as non-Maxwellianity can be used to identify regions of kinetic-scale physics or increased dissipation in plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Computational Analysis of the Energetic Stability of High-Entropy Structures of a Prototypical Lanthanide-Based Metal–Organic Framework

High-entropy materials are characterized by their complex compositions, typically comprising five or more elements in near-equiatomic proportions. Applying this concept to metal ions in metal−organic frameworks (MOFs) has paved the way for exploring a new class of high-entropy MOFs. While the compositional strategy of high-entropy materials leverages configurational entropy to aid thermodynamic stability, it also poses significant analytical challenges due to the vast compositional landscape and diverse phases that these materials can adopt. We present a computational study of several complexities associated with selecting potential high-entropy versions of a prototype lanthanidebased MOF. We compute the energetics of metal mixing of these heterometallic MOFs using density functional theory (DFT) and machine learning interatomic potential (MLIP) methods. The use of MLIP methods allows a systematic exploration of the convex hull of thermodynamically stable MOF structures containing up to 5 distinct metals.

Chemical structure↗
DOE OSTI2022

Evaluation of entropy driven jet symmetry transitions

Here we determine whether entropy drives planar turbulent jets into round turbulent jets. Determining when a jet flow transitions from one symmetry to the next is an important but incompletely resolved problem. The constructal view argues that the transition between symmetries of jet flows is governed by the minimization or maximization of entropy. Here we explore whether entropy increases with the transition of a planar turbulent jet into a round turbulent jet and whether entropy maximization (or minimization) predicts the same location of symmetry transition as velocity matching. We find that entropy considerations presented do not predict this transition.

47 OTHER INSTRUMENTATION↗
DOE OSTI2014

Effect of entropy on anomalous transport in electron-temperature-gradient-modes

Due to the interconnection of entropy with temperature and density of plasma, it would be interesting to investigate plasma related phenomena with respect to entropy. By employing Braginskii transport equations, it is proved that entropy is proportional to a function of potential and distribution function of entropy is re-defined, ∇S–drift in obtained. New dispersion relation is derived; it is found that the anomalous transport depends on the gradient of the entropy.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Entropy-scaling laws for diffusion coefficients in liquid metals under high pressures

Molecular dynamic simulations on the liquid copper and tungsten are used to investigate the empirical entropy-scaling laws D{sup *}=A exp(BS{sub ex}), proposed independently by Rosenfeld and Dzugutov for diffusion coefficient, under high pressure conditions. We show that the scaling laws hold rather well for them under high pressure conditions. Furthermore, both the original diffusion coefficients and the reduced diffusion coefficients exhibit an Arrhenius relationship D{sub M}=D{sub M}{sup 0} exp(−E{sub M}/K{sub B}T), (M=un,R,D) and the activation energy E{sub M} increases with increasing pressure, the diffusion pre-exponential factors (D{sub R}{sup 0} and D{sub D}{sup 0}) are nearly independent of the pressure and element. The pair correlation entropy, S{sub 2}, depends linearly on the reciprocal temperature S{sub 2}=−E{sub S}/T, and the activation energy, E{sub S}, increases with increasing pressure. In particular, the ratios of the activation energies (E{sub un}, E{sub R}, and E{sub D}) obtained from diffusion coefficients to the activation energy, E{sub S}, obtained from the entropy keep constants in the whole pressure range. Therefore, the entropy-scaling laws for the diffusion coefficients and the Arrhenius law are linked via the temperature dependence of entropy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Lattice engineering of high-entropy olivine-type lithium metal phosphate as high-voltage cathodes

Engineering of high-entropy cathode materials for lithium-ion batteries has been actively pursued owing to the outstanding conductivity of high-entropy materials benefited from the maximum entropy and unique antisite disordering structure. Olivine lithium metal phosphates such as LiMnPO 4 and LiNiPO 4 feature high working voltages but low capacities due to their insulation nature. Here in this work, the synthesis of the high-entropy lithium metal phosphate materials (HELMPs) is realized by combining mechanochemistry with a calcination method. By regulating lattice of HELMPs, the high-entropy Li(Mn 0.35 Fe 0.35 Co0.1Mg 0.1 Ca 0.1 )PO 4 reveals three typical high-voltage plateaus in charge–discharge curves corresponding to the redox of Fe, Mn, and Co in the voltage range of 2.0–4.9 V vs Li + /Li, and a much higher initial capacity than LiMnPO 4 (104 vs 15 mAh g -1 ).

25 ENERGY STORAGE↗
DOE OSTI2016

Effect of electron count and chemical complexity in the Ta-Nb-Hf-Zr-Ti high-entropy alloy superconductor

High-entropy alloys are made from random mixtures of principal elements on simple lattices, stabilized by a high mixing entropy. The recently discovered body-centered cubic (BCC) Ta-Nb-Hf-Zr-Ti high-entropy alloy superconductor appears to display properties of both simple crystalline intermetallics and amorphous materials; e.g., it has a well-defined superconducting transition along with an exceptional robustness against disorder. Here we show that the valence electron count dependence of the superconducting transition temperature in the high-entropy alloy falls between those of analogous simple solid solutions and amorphous materials and test the effect of alloy complexity on the superconductivity. We propose high-entropy alloys as excellent intermediate systems for studying superconductivity as it evolves between crystalline and amorphous materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

QCD evolution of entanglement entropy

Entanglement entropy has emerged as a novel tool for probing nonperturbative quantum chromodynamics (QCD) phenomena, such as color confinement in protons. While recent studies have demonstrated its significant capability in describing hadron production in deep inelastic scatterings, the QCD evolution of entanglement entropy remains unexplored. Here, in this work, we investigate the differential rapidity-dependent entanglement entropy within the proton and its connection to final-state hadrons, aiming to elucidate its QCD evolution. Our analysis reveals a strong agreement between the rapidity dependence of von Neumann entropy, obtained from QCD evolution equations, and the corresponding experimental data on hadron entropy. These findings provide compelling evidence for the emergence of a maximally entangled state, offering new insights into the nonperturbative structure of protons.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2014

Evolution of entanglement entropy in the early universe

We investigate the entropy evolution in the early universe by computing the change of the entanglement entropy in Freedmann-Robertson-Walker quantum cosmology in the presence of particle horizon. The matter is modeled by a Chaplygin gas so as to provide a smooth interpolation between inflationary and radiation epochs, rendering the evolution of entropy from early time to late time trackable. We found that soon after the onset of the inflation, the total entanglement entropy rapidly decreases to a minimum. It then rises monotonically in the remainder of the inflation epoch as well as the radiation epoch. Our result is in qualitative agreement with the area law of Ryu and Takayanagi including the logarithmic correction. We comment on the possible implication of our finding to the cosmological entropy problem.

79 ASTRONOMY AND ASTROPHYSICS↗