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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.
Thermodynamic models of the chemistry of lunar volcanic gases
Thermodynamic models and mass-balance arguments are used to constrain the chemistry of lunar volcanic gases. The results predict that lunar gases were dominated by reduced C and S gases such as CO, COS, CS2, S2. The more oxidized gases CO2 and SO2 were also important, but only in limited temperature ranges. Gases such as Cl2, CCl4, and CF4 were more abundant than HF and HCl, which were the two major H compounds in the lunar gases. Chlorides and fluorides were important species for transporting many volatile and ore-forming metals, and the implications for fractionating and concentrating metals into lunar ore-deposits merit further study.
Thermodynamic models for bounding pressurant mass requirements of cryogenic tanks
Thermodynamic models have been formulated to predict lower and upper bounds for the mass of pressurant gas required to pressurize a cryogenic tank and then expel liquid from the tank. Limiting conditions are based on either thermal equilibrium or zero energy exchange between the pressurant gas and initial tank contents. The models are independent of gravity level and allow specification of autogenous or non-condensible pressurants. Partial liquid fill levels may be specified for initial and final conditions. Model predictions are shown to successfully bound results from limited normal-gravity tests with condensable and non-condensable pressurant gases. Representative maximum collapse factor maps are presented for liquid hydrogen to show the effects of initial and final fill level on the range of pressurant gas requirements. Maximum collapse factors occur for partial expulsions with large final liquid fill fractions.
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.
Designing Molten Salt Eutectics: A Combined Thermodynamic Modeling and Machine Learning Approach
Designing stable electrolytes with target properties is an important challenge in realizing next generation energy storage devices. Molten salt eutectics-based electrolytes are known for their stability with minimal parasitic reactions when compared to traditional organic electrolytes and are an attractive option for different battery chemistries. The operating temperature of the molten salt batteries depends on the melting temperature of the eutectic and hence there is a necessity to discover novel low melting temperature molten salt eutectic mixtures for energy storage applications. In this work we develop a high throughput computational screening approach for molten salt mixtures using thermodynamic modeling and machine learning (ML). COSMO-SAC model and ML approaches were independently developed based on the existing experimental data and these models were further used to predict the eutectic melting temperature and composition of several new binary, ternary, and quaternary mixtures. We show that combining ML and thermodynamic modeling strategies is effective in exploring the vast design space of molten salt mixtures.
A nonequilibrium thermodynamic model of ion transport in a three-compartment system
Nonequilibrium thermodynamic model of ion transport in three-compartment system
Analysis of Experimental Ice Accretion Data and Assessment of a Thermodynamic Model During Ice Crystal Icing
This paper evaluates a thermodynamic ice crystal icing model that has been previously presented to describe the possible mechanisms of icing within the core of a turbofan jet engine. The model functions between two distinct ice accretions based on a surface energy balance: freeze-dominated icing and melt-dominated icing. Freeze-dominated icing occurs when liquid water (from melted ice crystals) freezes and accretes on a surface along with the existing ice of the impinging water and ice mass. This freeze-dominated icing is characterized as having strong adhesion to the surface. The amount of ice accretion is partially dictated by a freeze fraction, which is the fraction of impinging liquid water that freezes. Melt-dominated icing occurs as unmelted ice on a surface accumulates. This melt-dominated icing is characterized by weakly bonded surface adhesion. The amount of ice accumulation is partially dictated by a melt fraction, which is the fraction of impinging ice crystals that melts. Experimentally observed ice growth rates suggest that only a small fraction of the impinging ice remains on the surface, implying a mass loss mechanism such as splash, runback, bounce, or erosion. The fraction of mass loss must be determined in conjunction with the fraction of freezing liquid water or fraction of melting ice on an icing surface for a given ice growth rate. This mass loss parameter, however, along with the freeze fraction and melt fraction, are the only experimental parameters that are currently not measured directly. Using icing growth rates from ice crystal icing experiments, a methodology that has been previously proposed is used to determine these unknown parameters. This work takes ice accretion data from tests conducted by the National Aeronautics and Space Administration (NASA) at the Glenn Research Center in 2018 that examined the fundamental physics of ice crystal icing. This paper continues evaluation of the thermodynamic model from a previous effort, with additions to the model that account for sub-freezing temperatures that have been observed at the leading edge of the airfoil during icing. The predicted temperatures were generally in good agreement with measured temperatures. Other key findings include the total wet-bulb temperature being a good first order indicator of whether icing is freeze-dominated (sub-freezing values) or melt-dominated (above freezing). Maximum sticking efficiency values, the fraction of impinging mass that adheres to a surface, was calculated to be about 0.2, and retained this maximum value for a range of melt ratios (0.3 to 0.65 and possibly higher), which is defined as the ratio of liquid water content to total water content. Higher air velocities reduced the maximum sticking efficiency and shifted the icing regime to higher melt ratio values. Finally, the leading edge ice accretion angle was found to be related to ice growth (lower growth rates for smaller angles) and melt ratio (smaller melt ratios resulted in smaller angles, likely due to erosion effects).
Proton production in relativistic heavy ion collisions; comparison with a thermodynamical model
Experimental results concerning proton production in nuclear collisions, obtained at Saturne with the Diogene 4 pi facility, are compared with the predictions of a thermodynamical model, using collective velocity distributions combined with a statistical thermodynamics in local rest frames. Experimental differential cross sections for alpha + nucleus and Neon + nucleus central collisions at incident energies between 200 and 800 MeV per nucleon are well reproduced by the model, for an angular range 30-110 degrees in the laboratory system. Extracted values of the temperatures are compared with those given by other authors.
Improved thermodynamic modeling of the no-vent fill process and correlation with experimental data
The United States' plans to establish a permanent manned presence in space and to explore the Solar System created the need to efficiently handle large quantities of subcritical cryogenic fluids, particularly propellants such as liquid hydrogen and liquid oxygen, in low- to zero-gravity environments. One of the key technologies to be developed for fluid handling is the ability to transfer the cryogens between storage and spacecraft tanks. The no-vent fill method was identified as one way to perform this transfer. In order to understand how to apply this method, a model of the no-vent fill process is being developed and correlated with experimental data. The verified models then can be used to design and analyze configurations for tankage and subcritical fluid depots. The development of an improved macroscopic thermodynamic model is discussed of the no-vent fill process and the analytical results from the computer program implementation of the model are correlated with experimental results for two different test tanks.
Improved thermodynamic modelling of the no-vent fill process and correlation with experimental data
The United States plans to establish a permanent manned presence in space and to explore the Solar System have created the need to efficiently handle large quantities of subcritical cryogenic fluids, particularly propellants such as liquid hydrogen and liquid oxygen, in low- to zero-gravity environments. One of the key technologies to be developed for fluid handling is the ability to transfer the cryogens between storage and spacecraft tanks. The no-vent fill method has been identified as one way to perform this transfer. In order to understand how to apply this method, a model of the no-vent fill process is being developed and correlated with experimental data. The verified models then can be used to design and analyze configurations for tankage and subcritical fluid depots. This paper discusses the development of an improved macroscopic thermodynamic model of the no-vent fill process and correlates the analytical results from the computer program implementation of the model with experimental results for two different test tanks at NASA Lewis Research Center.
A Case Study of AI-assisted Creation of a Thermodynamics Model of Precipitation Formation During Rapid Depressurization of a Vented Container
Precipitation may form in humid containers undergoing rapid depressurization. This precipitation may be liquid, i.e. fog, if the dewpoint is crossed above the freezing point of water, or direct snow crystallization if the dewpoint is crossed below the freezing point. Accurate modeling of this effect is potentially important for rapidly ascending vented containers in aircraft, spacecraft, and launch vehicles, as well as rapidly depressurizing vacuum chambers. A transient thermodynamics model of precipitation formation during the rapid depressurization of a container was developed in python. The model is written for a generic container and includes an optional water pool and water vapor source. Details of the model and results from several example cases spanning the full capabilities of the model, including a validation case, will be presented. Although the model is not novel, in contrast to prior works, this one was treated as a case study of the assistance of AI Large Language Models (LLMs) to create physical models. Impressions, performance, time, and cost of using AI for this task will be discussed.
Thermodynamic Modeling of Calcium and Magnesium Partitioning Between Sulfide and Silicate and Implications for Mercury’s Differentiation
Mercury is the least oxidized terrestrial planet of the solar system and is enriched in sulfur, which may be saturated in its mantle, possibly forming Ca- and Mg-rich sulfides. Using literature experimental data, we developed a thermodynamic model for calcium and magnesium partitioning between sulfide and silicate melts to enhance our understanding of the chemical equilibria involved in Mercury’s mantle-crust differentiation. Our models show that temperature and carbon abundance in sulfide have a positive effect on Ca partitioning into sulfides, while pressure decreases it. In addition, carbon abundance and sulfur concentration in the silicate melt are the primary controls on Mg partitioning, both favoring Mg partitioning into sulfides. Our results will be used to better understand the abundance as well as presence of calcium and magnesium sulfides within Mercury’s mantle and crust.
Calcium and Magnesium Distribution Between Sulfide and Silicate Melts: Thermodynamic Modeling and Insights into Mercury's Mantle-Crust Differentiation
Mercury stands out as the terrestrial planet with the lowest degree of oxidation among all planets of our solar system. It is characterized by a high abundance of sulfur, which is expected to replace oxygen in silicate melts. This sulfur enrichment could lead to sulfide saturation in its mantle, potentially resulting in the formation of sulfides rich in calcium and magnesium. Utilizing experimental data from the literature, we constructed a thermodynamic model to explore the partitioning of calcium and magnesium between sulfide and silicate melts. This model aims to improve our comprehension of the chemical equilibria driving the process of mantle-crust differentiation on Mercury. Our models indicate that increased temperature, decreased pressure, and low concentrations of iron, oxygen, and carbon within the sulfide phase, along with low sulfur concentrations in the silicate phase, favor calcium’s partitioning into the sulfide. Additionally, magnesium partitioning into the sulfide melt is favored with decreased pressure, decreased temperature, low concentrations of iron and calcium within the sulfide, and low concentrations of sulfur within the silicate. Our results suggest that up 9.4% and 5.6% Ca and Mg, respectively, can be present in sulfides equilibrated with sulfide-saturated silicate melts during mantle-crust differentiation. Further investigation will focus on the distribution of sulfide phases within the mantle and crust to better constrain Mercury’s internal structure.
Thermodynamic Modeling of the Vapor in Equilibrium With Apollo 17 Basalts.
Lunar mare basalts sampled during the Apollo 17 mission provide insight to the chemical evolution of mare basalt magmas and their associated vapor as these samples erupted and cooled rapidly at the lunar surface. We focus on minerals present on vesicle and vug surfaces in Apollo 17 basalts, such as 71036, which was opened as part of the Apollo Next Generation Sample Analysis (ANGSA) program. The mineral assemblage observed includes native Fe, SiO2, and a Mg-P mineral, possibly merrillite [1, 2]. The pet-rographic context of these phases suggests that they may have been deposited directly from the vapor phase after eruption. Here we use thermodynamic modeling to assess the plausibility of the vapor-phase deposition hypothesis.
Aqueous Alteration and Hydrogen Generation on Parent Bodies of Unequilibrated Ordinary Chondrites: Thermodynamic Modeling for the Semarkona Composition
Ordinary chondrites are the most abundant class of meteorites that could represent rocky parts of solar system bodies. However, even the most primitive unequilibrated ordinary chondrites (UOC) reveal signs of mild alteration that affected the matrix and peripheral zones of chondrules. Major chemical changes include oxidation of kamacite, alteration of glass, removal of alkalis, Al, and Si from chondrules, and formation of phases enriched in halogens, alkalis, and hydrogen. Secondary mineralogical changes include formation of magnetite, ferrous olivine, fayalite, pentlandite, awaruite, smectites, phosphates, carbonates, and carbides. Aqueous alteration is consistent with the oxygen isotope data for magnetite. The presence of secondary magnetite, Ni-rich metal alloys, and ferrous silicates in UOC implies that H2O was the oxidizing agent. However, oxidation by H2O means that H2 is produced in each oxidative pathway. In turn, production of H2, and its redistribution and possible escape should have affected total pressure, as well as the oxidation state of gas, aqueous and mineral phases in the parent body. Here we use equilibrium thermodynamic modeling to explore water-rock reactions in UOC. The chemical composition of gas, aqueous, and mineral phases is considered.
Seasonal Variations of Mass and Heat in the Indian Ocean Estimated from a Reduced Gravity Thermodynamic Model and from Observations
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A coupled dynamic-thermodynamic model of an ice-ocean system in the marginal ice zone
Thermodynamics are incorporated into a coupled ice-ocean model in order to investigate wind-driven ice-ocean processes in the marginal zone. Upswelling at the ice edge which is generated by the difference in the ice-air and air-water surface stresses is found to give rise to a strong entrainment by drawing the pycnocline closer to the surface. Entrainment is shown to be negligible outside the areas affected by the ice edge upswelling. If cooling at the top is included in the model, the heat and salt exchanges are further enhanced in the upswelling areas. It is noted that new ice formation occurs in the region not affected by ice edge upswelling, and it is suggested that the high-salinity mixed layer regions (with a scale of a few Rossby radii of deformation) will overturn due to cooling, possibly contributing to the formation of deep water.