Calculation of the thermodynamic state of a three-dimensional atmosphere
Three-dimensional computer model of Venus-like atmosphere for calculating thermodynamic profile
Bohachevsky, I. O.↗
SEARCH · Engineering Papers
Results for “thermodynamics of computing”
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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Adsorbate Partition Functions via Phase Space Integration: Quantifying the Effect of Translational Anharmonicity on Thermodynamic Properties
A new method for computing anharmonic thermophysical properties for adsorbates on metal surfaces is presented. Classical Monte Carlo phase space integration is performed to calculate the partition function for the motion of a hydrogen atom on Cu(111). Here, a minima-preserving neural network potential energy surface is used within the integration routine. Two different sampling schema for generating the training data are presented, and two different density functionals are used. The results are benchmarked against direct state counting results by using discrete variable representation. The phase space integration results are in excellent quantitative agreement with the benchmark results. Additionally, both the discrete variable representation and the phase space integration results confirm that the motion of H on Cu(111) is highly anharmonic. The results were applied to calculate the free energy of dissociative adsorption of H 2 and the resulting Langmuir isotherms at 400, 800, and 1200 K in a partial pressure range of 0–1 bar. It shows that the anharmonic effects lead to significantly higher predicted surface site fractions of hydrogen.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Thermodynamic models in cosmochemical systems.
Generalized computer methods are developed for inferring details of the formation of cosmochemical systems. Compositions of ideal gas mixtures existing in equilibrium with multicomponent solid and liquid phases are calculated. A comparison of computed results with experimental data is made for the ternary system MgO-FeO-SiO2. While the ideal-solution approximation is shown to be inaccurate in dealing with the silicate melts, the stable phases and compositions can be accurately calculated in a system where there are only solids and gas. A model system containing the elements H, O, Si, Mg, S, C, Cl, and F is investigated over a range of compositions involving the gas and ten solid phases, to show the power of the technique in dealing with complex gas-solid equilibria. Systems close to cosmic composition are next considered, both with and without iron.
Griffiths, P. R.↗
Equilibrium gas flow computations. I - Accurate and efficient calculation of equilibrium gas properties
This paper treats the accurate and efficient calculation of thermodynamic properties of arbitrary gas mixtures for equilibrium flow computations. New improvements in the Stupochenko-Jaffe model for the calculation of thermodynamic properties of diatomic molecules are presented. A unified formulation of equilibrium calculations for gas mixtures in terms of irreversible entropy is given. Using a highly accurate thermo-chemical data base, a new, efficient and vectorizable search algorithm is used to construct piecewise interpolation procedures with generate accurate thermodynamic variable and their derivatives required by modern computational algorithms. Results are presented for equilibrium air, and compared with those given by the Srinivasan program.
Liu, Yen↗
Phase change in liquid face seals. II - Isothermal and adiabatic bounds with real fluids
Analytical studies of phase change effects in parallel and tapered liquid face seals are presented. An isothermal and adiabatic model of low Reynolds number flow are considered by numerical integration of the descriptive equations for a real fluid, and its thermodynamic properties are calculated for each step, using a computer program for the steam tables or fluid thermodynamic properties. It was shown that for low leakage rate the isothermal model is more accurate and for high leakage rates the adiabatic model is more accurate; that both models yield the same conclusions regarding stability; and that the transient of collapse is described by the adiabatic model which predicts a catastrophic collapse and then either failure or explosive return to a larger film thickness value. Finally, it is shown that converging seals may become unstable and the mass leakage rate is reduced significantly below the all liquid value when boiling occurs.
Hughes, W. F.↗
ORNL/Thermo4PFM
Library to compute equilibrium compositions and equal chemical potential compositions in binary and ternary alloys. This library supports thermodynamic data formulated according to CALPHAD (Computer Coupling of Phase Diagrams and Thermochemistry) models, as well as dilute binary alloys. One major aim is to solve the Kim-Kim-Suzuki (KKS) equations to obtain local compositions given a local mixture of two phases. These quantities are then used to evaluate the phase-field model driving force (right handside of time-evolution equation), as well as the energy density
Fattebert, Jean-Luc↗
Examination of two methods of describing the thermodynamic properties of oxygen near the critical point
A computer study was conducted to compare the numerical behavior of two approaches to describing the thermodynamic properties of oxygen near the critical point. Data on the relative differences between values of specific heats at constant pressure (sub p) density, and isotherm and isochor derivatives of the equation of state are presented for selected supercritical pressures at temperatures in the range 100 to 300 K. The results of a more detailed study of the sub p representations afforded by the two methods are also presented.
Rees, T. H.↗
Efficiently predicting pressure-composition-temperature diagrams to discover low-stability metal hydrides
Quantitatively accurate computational predictions of metal hydride thermodynamics are challenging but critical for alloy performance optimization across a multitude of technological domains, including hydrogen storage, compression, purification, and getters. Recent machine learning approaches have demonstrated great success in this area, but can potentially suffer from several shortcomings since they rely on imbalanced experimental training data and can have poor out-of-distribution (ood) test performance. Here, in this study, we circumvent such pitfalls by developing a computationally efficient, first principles-based workflow for direct prediction of metal hydride phase equilibrium, i.e., the pressure-composition-temperature (PCT) diagram. We then demonstrate its utility on predicting low stability hydrides derived from compositionally complex C14 Laves phase AB2 alloys. Specifically, we computationally predict and then experimentally validate an AB 2 alloy series (z < 0.6 for Ti 2−z Zr z CrMnFeNi) with ideal hydriding thermodynamics for a two-stage metal hydride-based compressor for pressurizing boil off from liquefied hydrogen. Importantly, this study lays the groundwork for accurate and efficient discovery/optimization of ood, low-stability hydrides for which purely data-driven approaches lack sufficient accuracy.
08 HYDROGEN↗
Non-Electricity Based Renewable Fuels: Theory and Computation for Solar Thermochemical Hydrogen
Dominated by photovoltaics and wind, current renewable energy sources generate mostly electricity, but 80% of the global final energy consumption occurs in form of fuels. Therefore, direct solar fuel generation would be a major breakthrough for the energy transition. Solar thermochemical hydrogen (STCH) is one of the very few potential routes towards scalable renewable fuels, but currently suffers from lack of an oxide working material that could optimally perform energy conversion within the thermodynamic boundary conditions. Theory and computation can contribute in two distinct ways, through materials search and discovery, but also by providing detailed mechanistic models for specific systems so to advance our understanding of possible design strategies. To enable high-throughput materials screening, we developed a defect graph neural network (dGNN) machine learning approach,[1] which accelerates the prediction of defect formation energies by replacing the tedious density functional theory (DFT) supercell calculations for all possible defect sites. This approach enables high-throughput database screening of oxides, which was integrated with thermodynamic modeling to extract the reduction entropies as additional selection criterion for STCH. Once potential candidate materials are identified, detailed models can guide materials design by predicting performance characteristics. One challenge is to quantitatively predict thermochemical equilibria at high concentrations when the redox active defects start to interact with each other, thereby impeding the formation of additional defects. Introducing a model for the free energy of defect interaction, parametrized on the basis of DFT data, we simulated the complete STCH redox cycle for (Sr,Ce)MnO3 alloys, achieving near-quantitative agreement with experimental data.[2] The analysis of these simulations reveals how defect interactions diminish the reduction entropy and H2 yield, suggesting to include these interactions in design considerations. Finally, we revisit the popular van't Hoff method for analyzing reduction enthalpies and entropies. This method is not ideal, as it involves a temperature-dependent convolution of gas-phase and solid-state entropies, causing uncertainties in the same order of magnitude as the physical quantities of interest. To avoid this problem, we suggest a simple alternative approach which can be applied to experimental and simulated data alike.
first-principles calculations↗
Two-loop HTL-resummed thermodynamics for $\mathcal{N}$ = 4 supersymmetric Yang-Mills theory
We compute the two-loop hard-thermal-loop (HTL) resummed thermodynamic potential for \( \mathcal{N} \) = 4 supersymmetric Yang-Mills (SYM). Our final result is manifestly gauge-invariant and was renormalized using only simple vacuum energy, gluon mass, scalar mass, and quark mass counter terms. The HTL mass parameters m D , M D , and m q are then determined self-consistently using a variational prescription which results in a set of coupled gap equations. Based on this, we obtain the two-loop HTL-resummed thermodynamic functions of \( \mathcal{N} \) = 4 SYM. We compare our final result with known results obtained in the weak- and strong-coupling limits. We also compare to previously obtained approximately self-consistent HTL resummations and Padé approximants. We find that the two-loop HTL resummed results for the scaled entropy density is a quantitatively reliable approximation to the scaled entropy density for 0 ≤ λ ≲ 2 and is in agreement with previous approximately self-consistent HTL resummation results for λ ≲ 6.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Favorable Redox Thermodynamics of SrTi 0.5 Mn 0.5 O 3–δ in Solar Thermochemical Water Splitting
Two-step, solar thermochemical splitting of water using nonstoichiometric redox-active metal oxides has emerged as an intriguing approach for large-scale hydrogen production. Perovskites have been proposed as alternatives to state-of-the-art fluorite CeO 2–δ because of their potential for lowering reduction temperature while maintaining high fuel productivity. Guided by computational insights, we explore the thermodynamic properties and water splitting efficacy of the cubic perovskite SrTi 0.5 Mn 0.5 O 3–δ (STM55). Thermogravimetric analysis is performed under controlled oxygen partial pressures (pO 2 ) and temperatures up to 1500 °C, from which both the enthalpy and entropy of reduction as a function of oxygen nonstoichiometry are determined. STM55 provides an attractive combination of moderate enthalpy, 200–250 kJ (mol-O) –1 , and high entropy, with unusual δ dependence. Using a water splitting cycle in which the material is thermally reduced at 1350 °C (pO 2 , ~10 –5 atm) and subsequently exposed to steam at 1100 °C (steam partial pressure of pH 2 O = 0.4 atm), we demonstrate a hydrogen yield of 7.4 mL g –1 . Through both half-cycles, the material remains largely in quasi-equilibrium with the gas phase, as reflected in the agreement of the measured data with predicted profiles based on the thermodynamic data. This behavior indicates rapid surface and bulk diffusion kinetics. Cyclic operation showed the material to be free of degradation and always resulted in a 2:1 yield of H 2 /O 2 . Altogether, STM55 provides outstanding performance characteristics for thermochemical hydrogen production.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Effects of circular geometry in simulation of convection in rotating spacecraft tanks
For computational simulation of the convection and mixing of stratified fluid in a rotating tank (such as used in Apollo flights) with time-dependent rotation, the Navier-Stokes convection problem was formulated for a circular tank configuration. The final equations results from a general approximate theory for combined forced and contained natural convection in a time-dependent rotating system. The equations are cast in terms of vorticity and stream function in a form convenient for computation, with a transformed coordinate system, and appropriate boundary conditions are derived. Accurate representations for the cryogenic supercritical oxygen thermodynamic properties are used in the computations, and an efficient numerical finite difference scheme and computational method are employed.
Martin, E. D.↗
Uncertainty-Driven Rapid Thermodynamic Assessment of Nb-Ta-Zr System and Effects of C impurities (L25GF9298S): Annual Progress Report
An integrated computational materials engineering (ICME) method is in development for rapid thermodynamic experimental investigation and high-fidelity computational modeling of refractory multi-principal element alloys (RMPEAs). These ultra-high-temperature (UHT) alloys are of interest for structural applications in extreme environments, but deficiency of reliable data, especially melting temperatures, impedes the prediction of alloys with favorable properties. The method leverages UHT capabilities and computational expertise of LLNL’s Materials Science Division and the McCormack Lab’s UHT conical nozzle levitation (CNL) system to iteratively map the Nb-Ta-Zr phase space, with focus on the liquidus surface, through targeted experiments selected by quantifying uncertainty in the thermodynamic model fitting parameters. This method will reduce the time to map uncharted RMPEA phase space and thereby accelerate discovery and development of advanced materials for applications in extreme environments.
36 MATERIALS SCIENCE↗
Viscous equilibrium computations using program LAURA
The Langley Aerothermodynamic Upwind Relaxation Algorithm (LAURA) has been modified to compute viscous equilibrium flow. Periodic calls to the thermodynamic and transport property curve-fits enable solutions to be computed for small percentage increase in computer time when compared with perfect gas times. The code is used to compute the hypersonic flow over slender and blunt cones, and solutions are compared with other computational techniques and flight data.
Greene, Francis A.↗
FORMULATION AND DIGITAL CODING OF APPROXIMATE HYDROGEN PROPERTIES FOR APPLICATION TO FLOW COMPUTATIONS
Formulation and digital coding of approximate hydrogen properties for application to flow computations
FLUID↗
Computer analysis of large structural systems.
Numerical procedure for structural systems analysis, discussing computer application to hydrodynamic, electric, magnetic, thermodynamic, elastostatic and elastodynamic problems
NUMERICAL ANALYSIS↗
Characterization and Computational Modeling of Minor Phases in Alloy LSHR
The minor phases of powder metallurgy disk superalloy LSHR were studied. Samples were consistently heat treated at three different temperatures for long times to approach equilibrium. Additional heat treatments were also performed for shorter times, to assess minor phase kinetics in non-equilibrium conditions. Minor phases including MC carbides, M23C6 carbides, M3B2 borides, and sigma were identified. Their average sizes and total area fractions were determined. CALPHAD thermodynamics databases and PrecipiCalc(TradeMark), a computational precipitation modeling tool, were employed with Ni-base thermodynamics and diffusion databases to model and simulate the phase microstructural evolution observed in the experiments with an objective to identify the model limitations and the directions of model enhancement.
Jou, Herng-Jeng↗
Propellant Chemistry for CFD Applications
Current concepts for reusable launch vehicle design have created renewed interest in the use of RP-1 fuels for high pressure and tri-propellant propulsion systems. Such designs require the use of an analytical technology that accurately accounts for the effects of real fluid properties, combustion of large hydrocarbon fuel modules, and the possibility of soot formation. These effects are inadequately treated in current computational fluid dynamic (CFD) codes used for propulsion system analyses. The objective of this investigation is to provide an accurate analytical description of hydrocarbon combustion thermodynamics and kinetics that is sufficiently computationally efficient to be a practical design tool when used with CFD codes such as the FDNS code. A rigorous description of real fluid properties for RP-1 and its combustion products will be derived from the literature and from experiments conducted in this investigation. Upon the establishment of such a description, the fluid description will be simplified by using the minimum of empiricism necessary to maintain accurate combustion analyses and including such empirical models into an appropriate CFD code. An additional benefit of this approach is that the real fluid properties analysis simplifies the introduction of the effects of droplet sprays into the combustion model. Typical species compositions of RP-1 have been identified, surrogate fuels have been established for analyses, and combustion and sooting reaction kinetics models have been developed. Methods for predicting the necessary real fluid properties have been developed and essential experiments have been designed. Verification studies are in progress, and preliminary results from these studies will be presented. The approach has been determined to be feasible, and upon its completion the required methodology for accurate performance and heat transfer CFD analyses for high pressure, tri-propellant propulsion systems will be available.
Farmer, R. C.↗