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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
NASA NTRS2016

Possible Mechanisms for Turbofan Engine Ice Crystal Icing at High Altitude

A thermodynamic model is presented to describe possible mechanisms of ice formation on unheated surfaces inside a turbofan engine compression system from fully glaciated ice crystal clouds often formed at high altitude near deep convective weather systems. It is shown from the analysis that generally there could be two distinct types of ice formation: (1) when the "surface freezing fraction" is in the range of 0 to 1, dominated by the freezing of water melt from fully or partially melted ice crystals, the ice structure is formed from accretion with strong adhesion to the surface, and (2) when the "surface melting fraction" is the range of 0 to 1, dominated by the further melting of ice crystals, the ice structure is formed from accumulation of un-melted ice crystals with relatively weak bonding to the surface. The model captures important qualitative trends of the fundamental ice-crystal icing phenomenon reported earlier (Refs. 1 and 2) from the research collaboration work by NASA and the National Research Council (NRC) of Canada. Further, preliminary analysis of test data from the 2013 full scale turbofan engine ice crystal icing test (Ref. 3) conducted in the NASA Glenn Propulsion Systems Laboratory (PSL) has also suggested that (1) both types of ice formation occurred during the test, and (2) the model has captured some important qualitative trend of turning on (or off) the ice crystal ice formation process in the tested engine low pressure compressor (LPC) targeted area under different icing conditions that ultimately would lead to (or suppress) an engine core roll back (RB) event.

Crystal Icing↗
NASA NTRS2009

Subcooling Cryogenic Propellants for Long Duration Space Exploration

The use of cryogenic propellants such as hydrogen and oxygen is crucial for exploration of the solar system because of their superior specific impulse capability. Future missions may require vehicles with the flexibility to remain in orbit or travel in space for months, necessitating long-term storage of these cryogens. One powerful technique for easing the challenge of cryogenic fluid storage is to remove energy from tlie cryogenic propellant by isobaricly subcooling them below their normal boiling point prior to launch. The isobaric subcooling of the cryogenic propellant will be performed by using a cold pressurant to maintain the tank pressure while the cryogen's temperature is simultaneously reduced. After launch, even with the use of the best insulation systems, heat will leak into the cold cryogenic propellant tank. However, the large heat capacity available in highly subcooled cryogenic propellants allows them to absorb the energy that leaks into the tank until the cryogen reaches its operational thermodynamic condition. During this period of heating of the subcooled cryogen there will be no loss of the propellant due to venting for pressure control. This simple technique can extend the operational life of a spacecraft or an orbital cryogenic depot many months with minimal mass penalty. Subcooling technologies for cryogenic propellants would thus provide the Exploration Systems Mission Directorate with an enhanced level of mission flexibility. However, there are a few challenges associated with subcooling cryogenic propellants since compact subcooling ground support equipment has not been demonstrated. This paper explores the beneficial impact of subcooling cryogenic propellants on the launch pad for long-term cryogenic propellant storage in space and proposes a novel method for implementing subcooling of cryogenic propellants for spacecraft such as the Ares V Earth Departure Stage (EDS). Analysis indicates that with a careful strategy to handle the subcooled cryogen it would be possible to store cryogenic propellants in space for many months without venting. A concept for subcooling the cryogenic propellant relatively quickly and inexpensively on the launch pad - the thermodynamic cryogen subcooler (TCS) - will be presented. Important components of the TCS and an associated subcooled cryogen tank (SCT) will be discussed in this paper. Results from a preliminary thermodynamic model of the performance of a TCS for an EDS sized hydrogen tank will also be presented.

Mustafi, Shuvo↗
NASA NTRS2019

Oxidation of the Mantle Wedge by H+ in Aqueous Fluids: A New Interdisciplinary Approach

The observation that arc magmas are the most oxidized on Earth have led petrologists to question whether the subduction process might cause oxidation of the sub-arc mantle source. A strong correlation between the input of slab-derived aqueous fluid and Fe3(+)/ΣFe in arc magmas has led to the hypothesis that slab fluids may facilitiate the transfer of redox potential from oxidized slab material to mantle wedge and subsequently to primary arc melts. Despite this intuitive link, identifying an efficient and ubiquitous chemical process to transfer oxidation state in slab fluids has been challenging. Pure H2O alone is an inefficient oxidizer in the mantle, necessitating another oxidant within the fluid. Commonly invoked components include S or C, which are likely heterogeneously distributed within subducting slabs, and direct transfer of Fe3(+), which is only possible in very solute-rich fluids. Here we present a new mechanism to explain the oxidation of the sub-arc mantle by slab-derived aqueous fluid, wherein dissolved H(+)(aq) is reduced to H2(aq). Redox equilibrium is satisfied by electron transfer from Fe2(+)(s), which is oxidized in the rock to Fe3(+)(s) in the reaction: 2Fe2(+)(s) + 2H(+)(aq) = 2Fe3(+)(s) + H2(aq). This simple reaction was previously overlooked due to the assumption that all H must be bound by H2O molecules (i.e., no dissolved H), applicable to a pure H2O fluid, but not one with a solute load as addressed here. The application of thermodynamic modeling tools from aqueous geochemistry (DEW, EQ3/6) to mantle petrology predicts this reaction between mantle rock and slab fluid with our own experimentally constrained chemistry and fO2 (QFM+2). Mass transfer model results show an increase in Fe3(+)/ΣFe in mantle rock from MORB- like (0.15) to arc-like (0.2–0.3) values at reasonable fluid fluxes, co-incident with increasing H2 activity in the fluid. This can explain the stark correlation between slab fluid input into the mantle wedge and the observed fO2 of arc magmas. Moreover, it does not require diffusion of hydrogen out of the system. Instead, H2 remains dissolved in fluid in equilibrium with oxidized mantle rock.

Iacovino, Kayla↗
NASA NTRS2020

Chemical and Thermodynamic Constraints on the Thermal Evolution of Eucrites

Vesta is the only differentiated asteroid with a nearly intact crust, making it the candidate for studying early planetary differentiation. It is commonly thought that the howardite, eucrite, and diogenite (HED) clan of meteorites derive from Vesta, and thus the study of HEDs is important for understanding the evolution of primitive bodies in the early solar system [1]. Of particular interest are the unusual trace element abundances in Stannern group eucrites, which have been interpreted as partial melting and melt contamination events that occurred on the parent body during thermal metamorphism[2]. However, some samples that contain evidence of high temperature metamorphism, such as Elephant Moraine (EET) 90020, have anomalous REE patterns that have been interpret-ed multiple ways. For example [3] concluded that the loss of small degrees of partial melt depleted the sample in LREEs while [4] concluded that subsolidus diffusion better explained why depletion of only some highly incompatible elements is observed. The heterogeneous nature of this sample makes reconstructing its petrologic history challenging. Here, we conduct further petrographic and chemical studies on polished thin sections of EET 90020 and compare results to previous studies [3-5]. Additionally, we combine chemical analyses with thermodynamic models in order to refine the constraints on the post-crystallization thermal history of EET 90020. We additionally include studies of Graves Nunataks (GRA) 98098, which also contains evidence of high temperature metamorphism and anomalous geochemical signatures, as well as evidence of solid state diffusion at lower temperatures [6].

Gorce, Jennifer S.↗
NASA NTRS2020

Mineralogy and Petrology of Fine-Grained Calcium-Aluminum-Rich Inclusions from the Reduced CV3 Chondrite Thiel Mountains 07007

Calcium-Aluminum-rich inclusions (CAIs) are among the oldest Solar System solids, and studies of these objects have played an essential role in developing an understanding of chemical and physical processes that initiated and characterized key events related to the Solar System’s formation and evolution. CAIs occur as μm- to cm-sized inclusions in chondritic meteorites, particularly in carbonaceous chondrites, and consist of various refractory silicate and oxide phases (e.g., melilite, spinel, Al-Ti-rich diopside, hibonite, and corundum) that are predicted by thermodynamic models to be among the first solids to con-dense from a cooling gas of solar composition. Fine grained CAIs (FGIs) are important samples to probe volatility-driven condensation processes in the solar nebula, because they have escaped thermal processes (e.g., melting) experienced by coarse-grained CAIs. In order to explore the primary nebular history of FGIs, a detailed mineralogical and petrologic study is necessary. In this research effort, we constrained the mineralogy and petrology of two CAIs 07-10 and -11 from the reduced CV3 chondrite Thiel Mountains (TIL) 07007, with the aim of evaluating their provenance as nebular condensates.

Anderkin, C. J.↗
NASA NTRSDate not supplied

Machine Learning Applications to Metal-Silicate Equilibria and their Insights into Core Formation

An extensive number of studies have experimentally investigated how elements distribute between metal and silicate phases, to better constrain core-mantle chemical equilibrium. Here, we present a new database compiling all (to our knowledge) experimental data on liquid metal-silicate partitioning from 118 peer-reviewed publications. We applied various machine learning techniques to gain further insights into these partitioning equilibria and their dependencies. We performed a network analysis to investigate the relationship between experiments and partition coefficients, which enables visualizing gaps in the experimental dataset and biases related to varying experimental conditions and analytical setup. In addition, semi-empirical thermodynamic models are commonly used to extrapolate these chemical reactions to the wide range of pressure, temperature and compositional conditions of planetary differentiation. These models are based on linear regressions that assume continuous relationship between partition coefficients and experimental variables. Here, we considered random forest regressions, which are algorithms based on ensembles of decision trees and does not consider continuous effects of each variable. The application of this regression significantly improves the prediction of metal-silicate partitioning for several elements including Ni, Si and Cr. We will show how this new approach improves our understanding of elemental exchange between metal and silicate and their implications for the Earth’s core formation.

siderophile element↗
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 NTRS2022

Fayalite Formation Through Hydrothermal Experiments: Insights into Early Fluid-assisted Aqueous Alteration Processes on Asteroids

In order to understand the effects of the earliest fluid-assisted hydration processes on asteroids, we performed one hydrothermal experiment using three different reactants (FeO-rich amorphous silicates, iron metal powder, and water) at conditions informed by our current state of knowledge of asteroidal alteration. This experiment provides, for the first time, clear evidence that the growth of fayalite can occur during hydrotherma lalteration, as described previously in meteorites. These newly formed fayalite crystals are elongated and porous, similar to the ones described in CV3, CK, and ordinary chondrites. The results show that (1) fayalite could form even if chemical equilibrium was not reached in the experiment, at a water to rock mass ratio (0.4 W/R at the beginning of the experiment) higher than the values calculated to be thermodynamically viable at equilibrium(W/R > 0.2); (2) the composition and the texture of the reactants changed during the hydrothermal alteration process, suggesting that the reactants, especially the amorphous silicates, underwent dissolution and reprecipitation; (3) fayalite can form at low temperature(220°C), which is at the transition between hydrothermal alteration and fluid-assisted metamorphism in chondrites. The results are consistent with previous mineralogical observations and thermodynamic models, which suggest that fayalite crystals are formed on asteroidal parent bodies by the interaction between a hydrothermal fluid and disequilibrium assemblages that compose the pristine materials that condensed in the early solar nebula. This experiment suggests that two variables play a very important role in the formation off ayalite during the hydrothermal growth (W/R mass ratio and the fluid composition). These results are similar to the recent observations of the fine-grained matrix of ordinary chondrites.

E Dobrică↗
NASA NTRS2022

Electromagnetic Time and Wavelength Domain Predictions for Accreting Binary Black Holes

Accreting massive binary black holes in gaseous environments are keymulti-messenger sources for the LISA mission. We will present some ofthe latest predictions of the observational signatures of accreting binary black holes across the electromagnetic spectrum from the fieldand provide some of our own. In particular, we will provide a briefsummary of the progress made in our group to understand these systemstheoretically using high-performance simulations of generalrelativistic magnetohydrodynamics (MHD) and dynamic spacetimes.Simulating these systems realistically is challenging asradiation-coupled MHD must be considered over large dynamic ranges inspace and time. Constraining our view to the circumbinary disk regionfirst, we will show how the evolution duration, accretion disk size,mass ratio, and thermodynamics model affect the structure andvariability of the accretion flow. We particularly emphasize how theseparameters influence the over-density feature, or "lump", which orbitsthe binary near the edge of the cavity, since it is responsible formost of the electromagnetic emission's variability---a key signatureof a system being a binary. Extending to smaller length scales, wewill report on simulations following accretion all the down to theevent horizons so that we may begin to investigate how black hole spinaffects mini-disk dynamics, accretion rate, and jet power. We willalso report on our radiative transfer predictions for how black holespin alters the spectral energy distribution of these systems.Wrapping up, we will itemize the remaining key theoreticaltechnologies and directions needed to be accomplished to betterunderstand these sources, and assess strategies for searching for themin the coming decade.

Scott C Noble↗
NASA NTRS2022

Low-Pressure and Low-Temperature Phase Equilibria Applied to Pluto’s Lower Atmosphere

While phase equilibria at conditions on Pluto's surface have been studied, the fate of the equilibria in the lower atmosphere as the altitude increases has not. In this study, the gravitational effect is included in the thermodynamic modeling so that not only the deposition point can be located, but also the vertical pressure and density profiles below the deposition point can be determined along with the corresponding compositional profiles in the equilibrium phases. The non-ideality of vapour-solid phase equilibria at low pressures and temperatures is also discussed for Pluto's applications to allow for more accurate calculations if a conventional method such as modified Raoult's law is used.

Sugata P Tan↗
NASA NTRS2024

Constraining the Thermal and Textural Evolution of Evolved Achondrite DOM 10100: Implications for Volatile Loss

Identification of evolved achrondritic clasts suggests that some early planetesimals experienced extensive differentiation and formed chemically evolved crusts. Many of these samples contain volatile-bearing phases (i.e., apatite, merrillite, nominally anhydrous minerals), which can be used to constrain volatile budgets and abundancies via in-situ measurements. These ancient crustal rocks are subject to high heat, moderate pressures, potentially hot mineral-rich fluids, and degassing that has likely modified many of these volatiles, and their abundancies do not represent the composition of the primary magma from which these achondrites formed. In this work we attempt to deconvolve the thermal evolution of these samples to provide petrologic information that can be used for making inferences regarding their volatile history, and ultimately constraining volatile budgets on planetary bodies in the early Solar System. Here, we combine in-situ major element geochemistry, thermodynamic modeling, and detailed textural and microstructural observations to reconstruct the thermal and textural evolution of howardite DOM 10100, which contains a dacite within its matrix. Previous analyses of several sections of DOM 10100 suggest that the dacitic clast is evidence for partial melting of Vesta’s differentiated basaltic crust, making it an ideal candidate for evolved crustal studies. While its igneous petrogenesis has been well constrained, there is still opportunity to better characterize its post-crystallization thermal history, including possible thermal metamorphism and cooling.

J S Gorce↗
NASA NTRS2024

Basalt Alteration in a CO 2 -SO 2 Atmosphere: Implications for Surface Processes on Venus

Venus’ surface and interior dynamics remain largely unconstrained, due in great part to the major obstacles to exploration imposed by its 470°C, 90 bar surface conditions and its thick, opaque atmosphere. Orbiter-based thermal emission data provide opportunities to characterize the surface composition of Venus. However, interpretations of such spectra depend on understanding interactions between the planet’s surface basaltic rocks and its caustic, sulfur dioxide (SO 2 )-bearing carbon dioxide (CO 2 ) atmosphere. Several studies, using remote sensing, thermodynamic modeling, and laboratory experiments, have placed constraints on basaltic alteration mineralogies and rates. Yet constraint with respect to SO 2 -mediated reactions with basalts of contrasting compositions remains incomplete. Here, we present new data from a series of gas-solid reaction experiments, in which samples of two basalt compositions were reacted in an SO 2 -bearing CO 2 atmosphere, at relevant Venus temperatures, pressure, and oxygen fugacity. We subjected reacted specimens to scanning electron microscopy (SEM) and scanning transmission electron microscopy (STEM) analyses using sample cross-sections produced with focused ion beam (FIB) milling. Surface alteration products were characterized, and their abundances estimated; subsurface cation concentrations were mapped to show depth of alteration. We demonstrate that the initial rate of reaction in our experiments is very rapid. Alkaline basalt samples are coated by (meta)thenardite (Na 2 SO 4 ) and amorphous calcium carbonate (CaCO 3 ) alteration products, and tholeiitic basalt samples are primarily covered by anhydrite (CaSO 4 ), Fe-oxide (Fe x O y : likely magnetite, Fe 3 O 4 ), and other minor phases.

Venus↗
NASA NTRS2025

Diverse and Highly Differentiated Lava Suite in Jezero Crater, Mars: Constraints on Intracrustal Magmatism Revealed By Mars 2020 PIXL

The Jezero crater floor features a suite of related, iron-rich lavas that were examined and sampled by the Mars 2020 rover Perseverance , and whose textures, minerals, and compositions were characterized by the Planetary Instrument for X-ray Lithochemistry (PIXL). This suite, known as the Máaz formation (fm), includes dark-toned basaltic/trachy-basaltic rocks with intergrown pyroxene, plagioclase feldspar, and altered olivine and overlying trachy-andesitic lava with reversely zoned plagioclase phenocrysts in a K-rich groundmass. Feldspar thermal disequilibrium textures indicate that they were carried from their crustal staging area. Bulk and mafic minerals have very high FeO and low MgO to FeO total ratios, which are partially reproduced by thermodynamic models involving high-degree fractional crystallization of a gabbroic assemblage and possibly also assimilation of iron-rich basement. Together, these in situ constraints on petrogenesis provide a uniquely detailed record of intracrustal processes beneath Jezero crater during a time period not represented by Mars samples to date.

Jezero Crater floor↗
NASA NTRSDate not supplied

Advanced Materials for the Lunar Surface: Multiscale Computational Design of Refractory Alloys and Carbides

Emerging operational environments, such as the lunar surface, present novel challenges for NASA and drive the need for advanced materials in applications like fission surface power systems. To address these demands, computational materials science is rapidly evolving to augment or replace costly and hazardous empirical testing. Although materials selection at NASA remains predominantly experimentally driven, advanced simulation methodologies are being steadily integrated into the engineering lifecycle. This work details the application of multiscale simulation techniques—including first-principles calculations, CALPHAD, dislocation dynamics, and molecular dynamics—at NASA's Ames Research Center to evaluate advanced materials for extreme environments. First, we present contributions to the Space Nuclear Propulsion Project. Be-cause propellant channel coatings in nuclear thermal rockets must withstand high-pressure, high-temperature hydro-gen, optimizing these materials is critical. First-principles calculations were employed to establish a rigorous quantitative and qualitative understanding of the behavior of the refractory carbides ZrC, NbC, and their mixtures in high-enthalpy hydrogen environments. This necessitated the generation of high-fidelity thermodynamic models for both stoichiometric and carbon-depleted carbides, both with and without the presence of hydrogen. Furthermore, we highlight efforts under the Refractory Alloy Additive Manufacturing Build Optimization (RAAMBO) project, where existing and novel alloy compositions were assessed for additive manufacturing printability and subsequent performance in applications such as heat pipes and rocket nozzle extensions. This was accomplished through a comprehensive multiscale simulation framework that bridged the gap from the nanometer to the millimeter scale. Across both initiatives, rigorous validation against empirical data was prioritized. By systematically employing a verified and validated computational frame-work, we demonstrate how simulation effectively supports multidisciplinary engineering efforts, builds project-wide confidence, and drives critical materials development.

computational materials↗
NASA NTRS1986

Thermodynamics and combustion modeling

Modeling fluid phase phenomena blends the conservation equations of continuum mechanics with the property equations of thermodynamics. The thermodynamic contribution becomes especially important when the phenomena involve chemical reactions as they do in combustion systems. The successful study of combustion processes requires (1) the availability of accurate thermodynamic properties for both the reactants and the products of reaction and (2) the computational capabilities to use the properties. A discussion is given of some aspects of the problem of estimating accurate thermodynamic properties both for reactants and products of reaction. Also, some examples of the use of thermodynamic properties for modeling chemically reacting systems are presented. These examples include one-dimensional flow systems and the internal combustion engine.

Zeleznik, Frank J.↗
NASA NTRS2018

Evaluation of a Thermodynamic Ice Crystal Icing Model Using Experimental Ice Accretion Data

This paper presents the evaluation of a thermodynamic ice crystal icing model, previously presented to describe the possible mechanisms of icing within the core of a turbofan jet engine. It has been proposed that there are two types of distinct ice accretions based on a surface energy balance: freeze-dominated icing and melt-dominated icing. In the former, ice accretion occurs where a freeze fraction (0 to 1) of melted ice crystals freezes on a surface, along with the existing ice of the impinging water and ice mass. This freeze-dominated icing is characterized by having strong adhesion to the surface. In the latter, icing occurs from accumulated unmelted ice on a surface, where a melt fraction (0 to 1) dictates the amount of unmelted impinged ice. This melt-dominated icing is characterized by weakly bonded surface adhesion. The 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. This mass loss parameter must be determined in conjunction with the fraction of freezing liquid water or fraction of melting ice on an icing surface. This loss parameter, however, along with the freeze and melt fraction, are the only experimental parameters that are currently not measured directly. Using reported icing growth rates from published ice crystal icing experiments, a methodology is proposed to determine these unknown parameters. This work takes reported ice accretion data from tests conducted by the National Aeronautics and Space Administration (NASA) in 2016 and tests NASA collaborated on with the National Research Council (NRC) of Canada in 2012 that examined the fundamental physics of ice crystal icing. Those research efforts sought to generate icing conditions representative of those that occur inside a jet engine when ingesting ice crystals. This paper presents the fundamental equations of the thermodynamic model, the methodology used to determine the aforementioned unknown icing parameters, and results from model evaluation using experimental data. In addition, this paper builds on the previously proposed model by adding a transient conduction term to explain ice growth behavior at the onset of experimental tests that was observed to be different from steady-state ice growth that occurred later in the test run.With the addition of this energy term, this becomes a quasi-steady model. A key finding from this work suggests that mass loss fractions can exceed 0.90 for steady ice growth periods. In addition, due to conductive heat fluxes when using a warmer-than-freezing airfoil, lower mass loss fraction values were calculated during the initial transient period.

Ice-Crystal Ice Accretion↗
NASA NTRS2021

Machine Learning the COSMO Model for Predicting Thermodynamics of Electrolyte Mixtures

Bottom-up design of electrolyte mixtures for battery systems requires predicting macro thermodynamic properties from molecular constituents. For instance, molten salt electrolyte batteries require conditions far above room temperature to operate. Therefore, discovering mixtures with increasingly lower eutectic melting points is desirable. A model that can approximate chemical activity is a valuable tool to search through the vast compositional design space. Machine learning can predict properties of materials such as vibrational free energies, electronic energy gaps, and thermal conductivities. Moreover, they can learn physical models such as interatomic potentials. The COSMO-SAC model uses theory and empirical parameterization to predict liquid-vapor and liquid-solid properties using first-principles calculations. However, obtaining activity coefficients required for parameterizing the COSMO-SAC model is costly and limited to a select chemical space. In this work, we explored if machine learning methods could improve the COSMO-SAC model and bridge density functional theory calculations to liquid phase thermodynamic properties. Our data-driven approach uses existing databases for sigma-profiles of organic solvents and reconciles their methodological differences via ensemble averaging. First, an optimal machine learning model is constructed for each dataset. Our machine learning algorithms use the sigma-profile as an input feature to predict binary mixtures' activity coefficients using multi-output regression. Each dataset uses different choices of functionals, methods, and basis sets. Therefore, our ensemble model attempts to predict corrected activity coefficients given the combination of all the model outputs. The activity coefficients used for training are generated using the COSMO-SAC model. This approach enables the extraction of meaningful information from the existing datasets to improve the COSMO-SAC model for obtaining thermodynamic properties of electrolyte mixtures. With the liquid phase activities, we can identify electrolyte mixtures that meet desired phase equilibria conditions.

Thermodynamics↗
NASA NTRS2014

T-MATS Toolbox for the Modeling and Analysis of Thermodynamic Systems

The Toolbox for the Modeling and Analysis of Thermodynamic Systems (T-MATS) is a MATLABSimulink (The MathWorks Inc.) plug-in for creating and simulating thermodynamic systems and controls. The package contains generic parameterized components that can be combined with a variable input iterative solver and optimization algorithm to create complex system models, such as gas turbines.

system modeling↗