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Results for “thermodynamics of computing”

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At least 253 records · Page 14

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NASA NTRS1984

Numerical Simulations of Convectively Excited Gravity Waves

Magneto-convection and gravity waves are numerically simulated with a nonlinear, three-dimensional, time-dependent model of a stratified, rotating, spherical fluid shell heated from below. A Solar-like reference state is specified while global velocity, magnetic field, and thermodynamic perturbations are computed from the anelastic magnetohydrodynamic equations. Convective overshooting from the upper (superadiabatic) part of the shell excites gravity waves in the lower (subadiabatic) part. Due to differential rotation and Coriolis forces, convective cell patterns propagate eastward with a latitudinally dependent phase velocity. The structure of the excited wave motions in the stable region is more time-dependent than of the convective motions above. The magnetic field tends to be concentrated over giant-cell downdrafts in the convective zone but is affected very little by the wave motion in the stable region.

Glatzmaier, G. A.↗

NASA NTRS1998

A Second Law Based Unstructured Finite Volume Procedure for Generalized Flow Simulation

An unstructured finite volume procedure has been developed for steady and transient thermo-fluid dynamic analysis of fluid systems and components. The procedure is applicable for a flow network consisting of pipes and various fittings where flow is assumed to be one dimensional. It can also be used to simulate flow in a component by modeling a multi-dimensional flow using the same numerical scheme. The flow domain is discretized into a number of interconnected control volumes located arbitrarily in space. The conservation equations for each control volume account for the transport of mass, momentum and entropy from the neighboring control volumes. In addition, they also include the sources of each conserved variable and time dependent terms. The source term of entropy equation contains entropy generation due to heat transfer and fluid friction. Thermodynamic properties are computed from the equation of state of a real fluid. The system of equations is solved by a hybrid numerical method which is a combination of simultaneous Newton-Raphson and successive substitution schemes. The paper also describes the application and verification of the procedure by comparing its predictions with the analytical and numerical solution of several benchmark problems.

Majumdar, Alok↗

NASA NTRS2004

Unfolding of Proteins: Thermal and Mechanical Unfolding

We have employed a Hamiltonian model based on a self-consistent Gaussian appoximation to examine the unfolding process of proteins in external - both mechanical and thermal - force elds. The motivation was to investigate the unfolding pathways of proteins by including only the essence of the important interactions of the native-state topology. Furthermore, if such a model can indeed correctly predict the physics of protein unfolding, it can complement more computationally expensive simulations and theoretical work. The self-consistent Gaussian approximation by Micheletti et al. has been incorporated in our model to make the model mathematically tractable by signi cantly reducing the computational cost. All thermodynamic properties and pair contact probabilities are calculated by simply evaluating the values of a series of Incomplete Gamma functions in an iterative manner. We have compared our results to previous molecular dynamics simulation and experimental data for the mechanical unfolding of the giant muscle protein Titin (1TIT). Our model, especially in light of its simplicity and excellent agreement with experiment and simulation, demonstrates the basic physical elements necessary to capture the mechanism of protein unfolding in an external force field.

Hur, Joe S.↗

NASA NTRSDate not supplied

Density Variations as a Function of Compostion in the Venusian Crust: Implications for Tesserae Formation

The Venusian surface plains are thought to be predominantly basaltic, while tesserae occupy ~ 7 % and are potentially the oldest units preserved [1]. They consist of layered, folded, and eroded rocks [2], potentially giving an insight into what tectonic regimes were present during Venus’ history. Studies of the tesserae have noted lower emissivity measurements compared to the surrounding plains [3]. Several explanations for these lower emissivity values have been proposed, including a more felsic composition for the tesserae [4], that the lower emissivity could be a result of a difference in mineralogy caused by chemical weathering facilitated between the rocks and atmosphere by the lower temperatures at the higher elevations of tesserae [5]. Alternatively, the morphology of some features on tesserae, such as the Ovda Fluctus, are more consistent with a basaltic composition [6]. The presence of significant amounts of felsic igneous compositions could either imply partial melting of hydrous material and hence a higher water content in early Venus [7], or differentiation of basaltic melts [8]. Further, tesserae composition influences the density of the crust with major implications for the stability of crustal roots. Here, we use thermodynamic modeling to compute phase diagrams and extract rock densities for two end-member compositions: a basalt and a granite. We discuss major phase and density changes for each composition and describe the effect of compositional variations along geothermal gradients with implications for the stability of crustal roots with the aim to provide constraints on the composition of tesserae.

A R Baker↗

NASA NTRS2020

Computational Design of Eutectic Molten Salt Mixtures: What Can Thermodynamic Models Do?

In the search for efficient energy storage battery technologies, designing stable electrolytes has been a long-standing challenge. Electrolytes based on molten salt eutectics are known for their stability with minimum parasitic reactions when compared to their widely used organic counterparts. However, the operating temperatures of these molten salt electrolyte-based batteries are dictated by the melting point of the eutectic mixtures. Design and high throughput screening of low melting temperature eutectic molten salt mixtures have been hindered by the lack of computational models. In this work, we develop thermodynamic models to predict the eutectic points of several molten salt mixtures. The framework of the COSMO-SAC model is used for the predictions and is compared with experimental data and other thermodynamic approaches. Rapid thermodynamics-based approaches, as shown in this study, can accelerate the discovery of new materials, complementing experimental techniques.

Ashwin Ravichandran↗

NASA NTRS1977

FLUID: A numerical interpolation procedure for obtaining thermodynamic and transport properties of fluids

A computer program subroutine, FLUID, was developed to calculate thermodynamic and transport properties of pure fluid substances. It provides for determining the thermodynamic state from assigned values for temperature-density, pressure-density, temperature-pressure, pressure-entropy, or pressure-enthalpy. Liquid or two-phase (liquid-gas) conditions are considered as well as the gas phase. A van der Waals model is used to obtain approximate state values; these values are then corrected for real gas effects by model-correction factors obtained from tables based on experimental data. Saturation conditions, specific heat, entropy, and enthalpy data are included in the tables for each gas. Since these tables are external to the FLUID subroutine itself, FLUID can implement any gas for which a set of tables has been generated. (A setup phase is used to establish pointers dynamically to the tables for a specific gas.) Data-table preparation is described. FLUID is available in both SFTRAN and FORTRAN

Fessler, T. E.↗

DOE OSTI2026

Polynomial-time preparation of low-temperature Gibbs states for two-dimensional toric code

In this work, we propose a polynomial-time algorithm for preparing the Gibbs state of the two-dimensional toric code Hamiltonian at any temperature, starting from any initial state, significantly improving upon prior estimates that suggested exponential scaling with inverse temperature. We prove that fast mixing at low temperature for the two-dimensional toric code can be achieved by augmenting local jump operators with simple global jump operators, which enable efficient transitions between logical sectors. To establish tight lower bounds on the spectral gap, we introduce a new reduction method that eventually maps the problem to estimating the spectral gap of a perturbed graph Laplacian on a stair graph. Our proof also shows that the Lindblad dynamics with a digitally implemented low-temperature local Davies generator is able to efficiently drive the quantum state toward the ground state manifold.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1988

The development of flux-split algorithms for flows with non-equilibrium thermodynamics and chemical reactions

A finite-volume method for the numerical computation of flows with nonequilibrium thermodynamics and chemistry is presented. A thermodynamic model is described which simplifies the coupling between the chemistry and thermodynamics and also results in the retention of the homogeneity property of the Euler equations (including all the species continuity and vibrational energy conservation equations). Flux-splitting procedures are developed for the fully coupled equations involving fluid dynamics, chemical production and thermodynamic relaxation processes. New forms of flux-vector split and flux-difference split algorithms are embodied in a fully coupled, implicit, large-block structure, including all the species conservation and energy production equations. Several numerical examples are presented, including high-temperature shock tube and nozzle flows. The methodology is compared to other existing techniques, including spectral and central-differenced procedures, and favorable comparisons are shown regarding accuracy, shock-capturing and convergence rates.

Grossman, B.↗

DOE OSTI2022

Anharmonic thermodynamic properties and phase boundary across the postperovskite transition in MgSi O 3

To address the effects of lattice anharmonicity across the perovskite to postperovskite transition in MgSiO 3 , we conduct calculations using the phonon quasiparticle (PHQ) approach. The PHQ is based on abinitio molecular dynamics and, in principle, captures full anharmonicity. Free energies in the thermodynamic limit (N → ∞) are computed using temperature-dependent quasiparticle dispersions within the phonon gas model. Systematic results on anharmonic thermodynamic properties and phase boundary are reported. Both the local density approximation and the generalized gradient approximation calculations are performed to provide confident constraints on these properties. Anharmonic effects are demonstrated by comparing results with those obtained using the quasiharmonic approximation (QHA). The inadequacy of the QHA is indicated by its overestimation of thermal expansivity and thermodynamic Grüneisen parameter and its converged isochoric heat capacity in the high-temperature limit. The PHQ phase boundary has a Clapeyron slope (dP/dT) that increases with temperature. This result contrasts with the nearly zero curvature of the QHA phase boundary. Anharmonicity bends the phase boundary to lower temperatures at high pressures. Implications for the double-crossing of the phase boundary by the mantle geotherm are discussed.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Generalized approach for rapid entropy calculation of liquids and solids

We build a comprehensive methodology for the fast computation of entropy across both solid and liquid phases. The proposed method utilizes a single trajectory of molecular dynamics (MD) to facilitate the calculation of entropy, which is composed of three components. The electronic entropy is determined through the temporal average acquired from density functional theory MD simulations. The vibrational entropy, typically the predominant contributor to the total entropy, even within the liquid state, is evaluated by computing the phonon density of states via the velocity autocorrelation function. The most arduous component to quantify, the configurational entropy, is assessed by probability analysis of the local structural arrangement and atomic distribution. We illustrate, through a variety of examples, that this method is both a versatile and valid technique for characterizing the thermodynamic states of both solids and liquids. Furthermore, this method is employed to expedite the calculation of melting temperatures, demonstrating its practical utility in computational thermodynamics.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Computing chemical potentials with machine-learning-accelerated simulations to accurately predict thermodynamic properties of molten salts

The successful design and deployment of next-generation nuclear technologies heavily rely on thermodynamic data for relevant molten salt systems. However, the lack of accurate force fields and efficient methods has limited the quality of thermodynamic predictions from atomistic simulations. Here we propose an efficient free energy framework for computing chemical potentials, which is the central free energy quantity behind many thermodynamic properties. We accelerate our simulations without sacrificing accuracy by using machine learning interatomic potentials trained on density functional theory (DFT) data. Using lithium chloride as our model system, we compute chemical potentials with DFT-accuracy for solid and liquid phases by transmuting ions into noninteracting particles. Notably, in the liquid phase, we demonstrate consistency whether we transmute one ion pair or the entire system into ideal gas particles. By locating the temperature where the chemical potential of solid and liquid phases cross, we predict a melting point of 880 ± 18 K for lithium chloride, which is remarkably close to the experimental value of 883 K. With this successful demonstration, we lay the foundation for high-throughput thermodynamic predictions of many properties that can be derived from the chemical potentials of the minority and majority components in molten salts.

Gibson, Luke D. [Oak Ridge National Laboratory (OR↗

DOE OSTI2023

Systematically derived thermodynamic properties for alkane oxidation

Key combustion properties, such as ignition delay time, show strong sensitivity to the thermochemistry of the main species in the standard radical oxidation pathway at low temperatures (600-1000K). Significant uncertainties persist in current estimates of thermodynamic properties, particularly for the larger species of relevance to common practical fuels. In this article, we use advanced computational schemes to evaluate thermodynamic properties for the fuel, fuel radical, peroxy, hydroperoxy-alkyl radical, and hydroperoxide species for a set of 17 fuels containing up to 9 carbon atoms, and with various degrees of branching in the alkane backbone. The procedure, termed STAR-1D, combines conformer sampling to find the minimum geometry, B2PLYP-D3/cc-pVTZ harmonic frequency evaluations, and omega B97X-D/cc-pVTZ one-dimensional torsional mapping. It includes two physically-based scaling routines: a frequency-dependent scaling to B2PLYP-D3/cc-pVTZ anharmonic frequencies and a scaling of one-dimensional omega B97X-D/ccpVTZ torsional profiles to reproduce the product of the B2PLYP-D3/cc-pVTZ frequencies in the harmonic limit. Substantive comparisons with existing experimental databases, together with careful examinations of key theoretical assumptions, are used to explore the accuracy of the predictions. These computationally intensive explorations of 195 species were facilitated by automated thermochemistry software. Further, high accuracy 0 K heats of formation from a separate study are used with the STAR-1D computations to generate NASA polynomial representations. In addition to their intrinsic value, the present results also provide a reliable database for the optimization of group additivity or machine learning schemes for scaling to larger combustion systems. Towards this end a complementary extensive conformational analysis is carried out for the medium sized species and the thermodynamic properties of the lowest energy hydrogen-bonded and non-hydrogen bonded conformers are contrasted for larger hydroperoxy-alkyl radical species.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

KBKit: A Python Toolkit for Kirkwood–Buff Theory from Molecular Dynamics

Thermodynamic properties of liquid mixtures govern processes that range from drug delivery to energy storage, yet extracting these properties from molecular simulations remains challenging. Kirkwood–Buff (KB) theory offers a rigorous route by linking microscopic pair distribution functions to macroscopic free energies, but practical use of the theory has been hindered by two obstacles: (i) the long simulations needed to obtain well-converged Kirkwood-Buff integrals (KBIs) and (ii) the specialized corrections required to translate finite-size data to the thermodynamic limit. $\texttt{KBKit}$ is an open-source Python package that removes these barriers. It automatically computes KBIs and derived thermodynamic quantities from GROMACS input files, applies state-of-the-art finite-size corrections, and provides built-in diagnostic tools to quantify statistical uncertainty. Written with modern software-engineering practices—continuous integration, extensive unit testing, and thorough documentation—$\texttt{KBKit}$ is both reliable and easy to extend. By condensing complex KBI analysis into a few intuitive commands, $\texttt{KBKit}$ enables researchers to incorporate KB theory into routine simulation workflows and accelerate the discovery of solution-phase thermodynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Supersymmetric Wilson loops on the lattice in the large N limit

We propose additional tests of holography by studying supersymmetric Wilson loops in p+1-dimensional maximally supersymmetric Yang?Mills (SYM) theories on the lattice in the large N limit. In the dual gravity description, this computation involves calculating the area of a fundamental string worldsheet in certain Type II supergravity backgrounds. Though thermodynamic observables have been computed on the lattice using Monte Carlo methods and agree with the supergravity results in various dimensions, not much has been done for the gauge-invariant operators such as the Wilson loop. We provide analytical predictions for these loops for various non-conformal Dp-brane background cases with ? ? 2 p?2 in the large N limit and comment on how these can be computed on non-orthogonal lattices in various models.

Jha, Raghav G. (ORCID:0000000329330102)↗

NASA NTRS1977

Thermodynamic properties of gaseous fluorocarbons and isentropic equilibrium expansions of two binary mixtures of fluorocarbons and argon

Equations and computer code are given for the thermodynamic properties of gaseous fluorocarbons in chemical equilibrium. In addition, isentropic equilibrium expansions of two binary mixtures of fluorocarbons and argon are included. The computer code calculates the equilibrium thermodynamic properties and, in some cases, the transport properties for the following fluorocarbons: CCl2F, CCl2F2, CBrF3, CF4, CHCl2F, CHF3, CCL2F-CCl2F, CCLF2-CClF2, CF3-CF3, and C4F8. Equilibrium thermodynamic properties are tabulated for six of the fluorocarbons(CCl3F, CCL2F2, CBrF3, CF4, CF3-CF3, and C4F8) and pressure-enthalpy diagrams are presented for CBrF3.

Talcott, N. A., Jr.↗

DOE OSTI2025

Synthesis challenges, thermodynamic stability, and growth kinetics of La–Si–P ternary compounds

Although many new compounds have been recently predicted with the help of machine learning, the successful experimental synthesis of these compounds remains challenging. Computational insights about the thermodynamic stability and phase formation kinetics among the ground state and competing metastable phases are highly desirable to rationalize and attempt to overcome synthesis challenges experimentally. In this work, we explore synthetic challenges within ternary La–Si–P compounds through feedback between experimental and computational studies. We discuss the experimental challenges in forming three computationally predicted ternary phases (La 2 SiP, La 5 SiP 3 , and La 2 SiP 3 ). To understand the synthetic challenges, we performed molecular dynamics (MD) simulations using an accurate and efficient artificial neural network machine learning (ANN-ML) interatomic potential. We study the phase stability and formation kinetics of these ternary phases in relation to the reported and synthesized La 2 SiP 4 phase. While the growth of the La 2 SiP 4 phase can be reproduced by our MD simulation, our results indicate that the rapid formation of a Si-substituted LaP crystalline phase is a major barrier to the synthesis of the predicted La 2 SiP, La 5 SiP 3 , and La 2 SiP 3 ternary compounds, agreeing well with experimental observations. Our simulations also suggest that there is a narrow temperature window in which the La 2 SiP 3 phase can be grown from the solid–liquid interface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRSDate not supplied

Validation of Thermodynamic Behavior of Liquid Propellants under Sloshing and Draining

In recent years, considerable effort has been devoted to studying the future use of liquid methane (LCH4) in land, air, and space vehicle applications because of its high density and handling characteristics. This work presents a validation of computational tools for the thermodynamics characterization of a propellant tank undergoing sloshing and draining-induced thermal destratification as part of our continuous effort to improve simulation capabilities for support of NASA’s current and future flight programs. A multi-phase computational fluid dynamics (CFD) code developed at NASA MSFC, Loci/STREAM-VOF, is applied to predict gaseous pressurant requirements during the ramping, holding, and draining phases of operation with liquid methane. The experimental work conducted at the NASA K-site facility is used for validation. The effort showed that Loci/STREAM-VOF is capable of capturing the important findings from the previous experiments: (1) the pressurant mass required increases with the expulsion time due to longer mass transfer time at the interface; and (2) the pressurant mass required decreases with the increase in inlet temperature. Comparison with experimental data shows consistent good agreement at different expulsion times and different inlet gas temperatures.

H. Q. Yang↗

NASA NTRSDate not supplied

Validation of Thermodynamic Behavior of Liquid Propellants under Sloshing and Draining

CFD↗