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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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NASA NTRS1992

Evolution of a terrestrial magma ocean: Thermodynamics, kinetics, rheology, convection, differentiation

The evolution of an initially totally molten magma ocean is constrained on the basis of analysis of various physical problems in the magma ocean. First of all an equilibrium thermodynamics of the magma ocean is developed in the melting temperature range. The equilibrium thermodynamical parameters are found as functions only of temperature and pressure and are used in the subsequent models of kinetics and convection. Kinematic processes determine the crystal size and also determine a non-equilibrium thermodynamics of the system. Rheology controls all dynamical regimes of the magma ocean. The thermal convection models for different rheological laws are developed for both the laminar convection and for turbulent convection in the case of equilibrium thermodynamics of the multiphase system. The evolution is estimated on the basis of all the above analysis.

Solomatov, V. S.↗

NASA NTRS1992

Thermodynamics, Solubility, and Diffusivity of Oxygen in Titanium and Ti-Al Alloys

Titanium aluminides and titanium aluminide-based composites are attractive candidate materials for high-temperature structural applications. As these materials may be exposed to oxidizing environments durine their use at elevated temperatures, it is essential that they possess a good oxidation resistance. Previous studies have shown that the oxidation resistance of Al-rich alloys in the Ti-Al system is superior to that of the Ti-rich alloys. The scales formed on the surface of the Al-rich and Ti-rich alloys have been reported to be predominantly Al2O3 and TiO2, respectively. Since the relative stabilities of the oxides of Al and Ti at various temperatures and oxygen pressures can be assessed from their thermodynamic data, it is possible, With the help of thermodynamic calculations, to determine the compositions of the alloys which would form scales of Al2O3, TiO(x) or a ternary oxide such as TiAl2O5 during oxidation at a given temperature. The thermodynamic calculations require reliable activity data for the Ti-Al system. These data have not been determined for the entire composition and temperature range of interest. Using the data available in the literature, recently performed thermodynamic calculations and concluded that the stable oxide changed from TiO to Al2O3 in the existence region of the tial phase. In the case of titanium aluminide-based composites, another major concern is the mutual chemical compatibility of the matrix material with the reinforcement phase. Fibers of SiC, TiB2 and Al2O3 are currently being investigated for reinforcement of titanium aluminide matrices.

Mehrotra, Gopal M.↗

NASA NTRS2004

An Interpolation Method for Obtaining Thermodynamic Properties Near Saturated Liquid and Saturated Vapor Lines

The two most common approaches used to formulate thermodynamic properties of pure substances are fundamental (or characteristic) equations of state (Helmholtz and Gibbs functions) and a piecemeal approach that is described in Adebiyi and Russell (1992). This paper neither presents a different method to formulate thermodynamic properties of pure substances nor validates the aforementioned approaches. Rather its purpose is to present a method to generate property tables from existing property packages and a method to facilitate the accurate interpretation of fluid thermodynamic property data from those tables. There are two parts to this paper. The first part of the paper shows how efficient and usable property tables were generated, with the minimum number of data points, using an aerospace industry standard property package. The second part describes an innovative interpolation technique that has been developed to properly obtain thermodynamic properties near the saturated liquid and saturated vapor lines.

Nguyen, Huy H.↗

NASA NTRS2003

An Interpolation Method for Obtaining Thermodynamic Properties Near Saturated Liquid and Saturated Vapor Lines

The availability and proper utilization of fluid properties is of fundamental importance in the process of mathematical modeling of propulsion systems. Real fluid properties provide the bridge between the realm of pure analytiis and empirical reality. The two most common approaches used to formulate thermodynamic properties of pure substances are fundamental (or characteristic) equations of state (Helmholtz and Gibbs functions) and a piecemeal approach that is described, for example, in Adebiyi and Russell (1992). This paper neither presents a different method to formulate thermodynamic properties of pure substances nor validates the aforementioned approaches. Rather its purpose is to present a method to be used to facilitate the accurate interpretation of fluid thermodynamic property data generated by existing property packages. There are two parts to this paper. The first part of the paper shows how efficient and usable property tables were generated, with the minimum number of data points, using an aerospace industry standard property package (based on fundamental equations of state approach). The second part describes an innovative interpolation technique that has been developed to properly obtain thermodynamic properties near the saturated liquid and saturated vapor lines.

Nguyen, Huy H.↗

NASA NTRS2004

Measuring the Thermodynamics of the Alloy/Scale Interface

A method is proposed for the direct measurement of the thermodynamic properties of the alloy and oxide compound at the alloy/scale interface observed during steady-state oxidation. The thermodynamic properties of the alloy/scale interface define the driving force for solid-state transport in the alloy and oxide compound. Accurate knowledge of thermodynamic properties of the interface will advance our understanding of oxidation behavior. The method is based on the concept of local equilibrium and assumes that an alloy+scale equilibrium very closely approximates the alloy/scale interface observed during steady-state oxidation. The thermodynamics activities of this alloy+scale equilibrium are measured directly by Knudsen effusion-cell mass spectrometer (KEMS) using the vapor pressure technique. The theory and some practical considerations of this method are discussed in terms of beta-NiAl oxidation.

Copland, Evan↗

NASA NTRS2004

ThermoBuild: Online Method Made Available for Accessing NASA Glenn Thermodynamic Data

The new Web site program "ThermoBuild" allows users to easily access and use the NASA Glenn Thermodynamic Database of over 2000 solid, liquid, and gaseous species. A convenient periodic table allows users to "build" the molecules of interest and designate the temperature range over which thermodynamic functions are to be displayed. ThermoBuild also allows users to build custom databases for use with NASA's Chemical Equilibrium with Applications (CEA) program or other programs that require the NASA format for thermodynamic properties. The NASA Glenn Research Center has long been a leader in the compilation and dissemination of up-to-date thermodynamic data, primarily for use with the NASA CEA program, but increasingly for use with other computer programs.

McBride, Bonnie↗

NASA NTRS2011

Comparison of Ablation Predictions for Carbonaceous Materials Using CEA and JANAF-Based Species Thermodynamics

In most previous work at NASA Ames Research Center, ablation predictions for carbonaceous materials were obtained using a species thermodynamics database developed by Aerotherm Corporation. This database is derived mostly from the JANAF thermochemical tables. However, the CEA thermodynamics database, also used by NASA, is considered more up to date. In this work, the FIAT code was modified to use CEA-based curve fits for species thermodynamics, then analyses using both the JANAF and CEA thermodynamics were performed for carbon and carbon phenolic materials over a range of test conditions. The ablation predictions are comparable at lower heat fluxes where the dominant mechanism is carbon oxidation. However, the predictions begin to diverge in the sublimation regime, with the CEA model predicting lower recession. The disagreement is more significant for carbon phenolic than for carbon, and this difference is attributed to hydrocarbon species that may contribute to the ablation rate.

Milos, Frank S.↗

NASA NTRS2011

Characteristics of Subcooled Liquid Methane During Passage Through a Spray-Bar Joule-Thompson Thermodynamic Vent System

NASA s Marshall Space Flight Center (MSFC) conducted liquid methane (LCH4) testing in November 2006 using the multipurpose hydrogen test bed (MHTB) outfitted with a spray-bar thermodynamic vent system (TVS). The basic objective was to identify any unusual or unique thermodynamic characteristics associated with subcooled LCH4 that should be considered in the design of space-based TVSs. Thirteen days of testing were performed with total tank heat loads ranging from 720 W to 420 W at a fill level of approximately 90%. During an updated evaluation of the data, it was noted that as the fluid passed through the Joule Thompson expansion, thermodynamic conditions consistent with the pervasive presence of metastability were indicated. This paper describes the observed thermodynamic conditions that correspond with metastability and effects on TVS performance.

Hastings, L. J.↗

NASA NTRS2014

Liquid Methane Testing With a Large-Scale Spray Bar Thermodynamic Vent System

NASA's Marshall Space Flight Center conducted liquid methane testing in November 2006 using the multipurpose hydrogen test bed outfitted with a spray bar thermodynamic vent system (TVS). The basic objective was to identify any unusual or unique thermodynamic characteristics associated with densified methane that should be considered in the design of space-based TVSs. Thirteen days of testing were performed with total tank heat loads ranging from 720 to 420 W at a fill level of approximately 90%. It was noted that as the fluid passed through the Joule-Thompson expansion, thermodynamic conditions consistent with the pervasive presence of metastability were indicated. This Technical Publication describes conditions that correspond with metastability and its detrimental effects on TVS performance. The observed conditions were primarily functions of methane densification and helium pressurization; therefore, assurance must be provided that metastable conditions have been circumvented in future applications of thermodynamic venting to in-space methane storage.

Hastings, L. J.↗

NASA NTRS2014

Propulsion System Simulation Using the Toolbox for the Modeling and Analysis of Thermodynamic System T-MATS

A simulation toolbox has been developed for the creation of both steady-state and dynamic thermodynamic software models. This paper describes the Toolbox for the Modeling and Analysis of Thermodynamic Systems (T-MATS), which combines generic thermodynamic and controls modeling libraries with a numerical iterative solver to create a framework for the development of thermodynamic system simulations, such as gas turbine engines. The objective of this paper is to present an overview of T-MATS, the theory used in the creation of the module sets, and a possible propulsion simulation architecture. A model comparison was conducted by matching steady-state performance results from a T-MATS developed gas turbine simulation to a well-documented steady-state simulation. Transient modeling capabilities are then demonstrated when the steady-state T-MATS model is updated to run dynamically.

gas path dynamics↗

NASA NTRS2014

Propulsion System Simulation Using the Toolbox for the Modeling and Analysis of Thermodynamic System (T-MATS)

A simulation toolbox has been developed for the creation of both steady-state and dynamic thermodynamic software models. This presentation describes the Toolbox for the Modeling and Analysis of Thermodynamic Systems (T-MATS), which combines generic thermodynamic and controls modeling libraries with a numerical iterative solver to create a framework for the development of thermodynamic system simulations, such as gas turbine engines. The objective of this presentation is to present an overview of T-MATS, the theory used in the creation of the module sets, and a possible propulsion simulation architecture.

aerothermodynamics↗

NASA NTRS2014

Propulsion System Simulation Using the Toolbox for the Modeling and Analysis of Thermodynamic Systems (T-MATS)

aerothermodynamics↗

NASA NTRS2016

Thermodynamic Spectrum of Solar Flares Based on SDO/EVE Observations: Techniques and First Results

The Solar Dynamics Observatory (SDO)/EUV Variability Experiment (EVE) provides rich information on the thermodynamic processes of solar activities, particularly on solar flares. Here, we develop a method to construct thermodynamic spectrum (TDS) charts based on the EVE spectral lines. This tool could potentially be useful for extreme ultraviolet (EUV) astronomy to learn about the eruptive activities on distant astronomical objects. Through several cases, we illustrate what we can learn from the TDS charts. Furthermore, we apply the TDS method to 74 flares equal to or greater than the M5.0 class, and reach the following statistical results. First, EUV peaks are always behind the soft X-ray (SXR) peaks and stronger flares tend to have faster cooling rates. There is a power-law correlation between the peak delay times and the cooling rates, suggesting a coherent cooling process of flares from SXR to EUV emissions. Second, there are two distinct temperature drift patterns, called Type I and Type II. For Type I flares, the enhanced emission drifts from high to low temperature like a quadrilateral, whereas for Type II flares the drift pattern looks like a triangle. Statistical analysis suggests that Type II flares are more impulsive than Type I flares. Third, for late-phase flares, the peak intensity ratio of the late phase to the main phase is roughly correlated with the flare class, and the flares with a strong late phase are all confined. We believe that the re-deposition of the energy carried by a flux rope, which unsuccessfully erupts out, into thermal emissions is responsible for the strong late phase found in a confined flare. Furthermore, we show the signatures of the flare thermodynamic process in the chromosphere and transition region in the TDS charts. These results provide new clues to advance our understanding of the thermodynamic processes of solar flares and associated solar eruptions, e.g., coronal mass ejections.

Wang, Yuming↗

NASA NTRSDate not supplied

CFD and Thermodynamic Model Predictions of No-Vent Tank Filling in Microgravity

Cryogenic Fluid Management (CFM) of propellant fluids under low gravity conditions present an important challenge in the pursuit of NASA’s future long-duration space missions. Success of these missions relies to a large extent on the ability to store and transfer the cryogenic liquid fuels efficiently and safely. To this end, the Zero-Boil-Off Tank Filling and Transfer Experiment (ZBOT-FT) undertaken by University of Bremen in collaboration with Case Western Reserve University aims at studying two phase flow tank-to-tank transfer operations in microgravity using a simulant fluid, Perfluoro-n-pentane (PNP). As part of this effort, in this work, we present a system level homogeneous thermodynamic model and a two-phase Computational Fluid Dynamics (CFD) model of a no-vent cylindrical tank filling in microgravity. Both 2D axisymmetric and 3D parametric simulations case studies are performed to show the detailed physics of the filling process and the evolution of tank pressure for filling flow rates between 1.0 and 1.65 mL/s. A zero-dimensional homogeneous thermodynamic model is also developed to predict the final steady state tank pressure analytically. Comparison of the 2D and 3D CFD predictions of final pressures to the steady state thermodynamic results displays very good agreement. However, it is shown that the 2D axisymmetric model predicts a maxima in tank pressure before reaching steady state. It is indicted that this pressure maxima is caused by the constraints inherent in the axisymmetric model and is absent in the 3D and thermodynamic pressure predictions.

Two Phase Flow↗

DOE OSTI2025

CASM Monte Carlo: Calculations of the thermodynamic and kinetic properties of complex multicomponent crystals

Monte Carlo techniques play a central role in statistical mechanics approaches that connect macroscopic thermodynamic and kinetic properties to the electronic structure of a material. This paper describes the implementation of Monte Carlo techniques for the study of multicomponent crystalline materials within the Clusters Approach to Statistical Mechanics (CASM) software suite, and demonstrates their use in model systems to calculate free energies and kinetic coefficients, study phase transitions, and construct phase diagrams from first principles. Many crystal structures are complex, with multiple sublattices occupied by differing sets of chemical species, along with the presence of vacancies or interstitial species. This imposes constraints on concentration variables, the form of thermodynamic potentials, and the values of kinetic transport coefficients. The framework used by CASM to formulate thermodynamic potentials and kinetic transport coefficients accounting for arbitrarily complex crystal structures is presented and demonstrated with examples of increasing complexity. Additionally, an overview of the capabilities of the CASM software specific to Monte Carlo methods is given, and a new CASM software package is introduced, casm-flow, which helps automate the setup, submission, management, and analysis of Monte Carlo simulations.

Cluster expansion↗

DOE OSTI2025

Detecting thermodynamic phase transition via explainable machine learning of photoemission spectroscopy

Identifying thermodynamic signatures of electronic phases, such as superconductivity, is challenging in low-dimensional materials due to strong fluctuations and low probing volume. Spectroscopic methods are often used to identify new bulk phases, but their main measurable quantity—electronic energy gaps—is no longer an effective order parameter in low-dimensional and fluctuating systems. Combining angle-resolved photoemission with a domain-adversarial neural network, we report a data-driven method to identify thermodynamic phase transitions solely based on single-particle spectra. We demonstrate 97.6% accuracy in cuprate superconductor Bi 2 Sr 2 CaCu 2 O 8+δ with strong superconducting fluctuations. This model notably compensates for the scarcity of experimental data by leveraging virtually inexhaustible simulated data. Further, its explainability reveals the crucial role of in-gap spectral weight in detecting phase fluctuations and thermodynamic transitions. Our work pinpoints the spectroscopic signatures of fluctuating orders and enables using spectroscopy for machine-learning-assisted material discovery for low-dimensional and strong coupling systems.

2D materials↗

DOE OSTI2024

Adsorption Thermodynamics for Process Simulation

Adsorption has rapidly evolved in recent decades and is an established separation technology extensively practiced in gas separation industries and others. However, rigorous thermodynamic modeling of multicomponent adsorption equilibrium remains elusive, and industrial practitioners rely heavily on expensive and time-consuming trial-and-error pilot studies to develop adsorption units. Here, this article highlights the need for rigorous adsorption thermodynamic models and the limitations and deficiencies of existing models such as the extended Langmuir isotherm, dual-process Langmuir isotherm, and adsorbed solution theory. It further presents a series of recent advances in the generalization of the classical Langmuir isotherm of single-component adsorption by deriving an activity coefficient model to account for the adsorbed phase adsorbate–adsorbent interactions, substituting adsorbed phase adsorbate and vacant site concentrations with activities, and extending to multicomponent competitive adsorption equilibrium, both monolayer and multilayer. Requiring a minimum set of physically meaningful model parameters, the generalized Langmuir isotherm for monolayer adsorption and the generalized Brunauer–Emmett–Teller isotherm for multilayer adsorption address various thermodynamic modeling challenges including adsorbent surface heterogeneity, isosteric enthalpies of adsorption, BET surface areas, adsorbed phase nonideality, adsorption azeotrope formation, and multilayer adsorption. Also discussed is the importance of quality adsorption data that cover sufficient temperature, pressure, and composition ranges for reliable determination of the model parameters to support adsorption process simulation, design, and optimization.

09 BIOMASS FUELS↗

DOE OSTI2025

First-principles thermodynamics of Al 10 ⁢V: An analytical treatment of localized anharmonic modes

Many complex intermetallic structures possess cagelike environments that can host additional guest atoms. In Al 10 ⁢V, these atoms give rise to low-frequency, localized vibrations (Einstein modes) that dominate the thermodynamic response at low temperature. They become imaginary under volume expansion as temperature rises, invalidating the harmonic approximation. Here, we develop a framework to incorporate these strongly anharmonic vibrational modes into first-principles thermodynamic calculations. By explicitly modeling the cage potential and solving the associated Schrödinger equation numerically, we compute the full anharmonic free energy contribution and demonstrate its impact on the thermodynamic behavior of Al 10⁢ V. This allows us to examine structures with different cage fillings and construct the Al-V phase diagram in the relevant composition range. Our results reproduce key experimental signatures, including the anomalous rise in the thermal expansion coefficient and heat capacity at low temperatures, and reveal that the presence and the extent of cage filling by guest atoms is essential to stabilizing the Al 10 ⁢V phase at elevated temperatures.

anharmonic lattice dynamics↗