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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
NASA NTRS1991

Thermochemical analysis of chemical processes relevant to the stability and processing of SiC-reinforced Si3N4 composite

Chemical processes relevant to the stability and processing of SiC-reinforced Si3N4 composites have been examined from thermochemical considerations. The thermodynamic stabilities of various interfaces, such as SiC-Si3N4, SiC-Si3N4-Si2ON2, and SiC-Si3N4-SiO2, have been examined as a function of temperature, and the temperatures above which these interfaces become unstable have been calculated. The degradation of SiC during the processing of the composite has been examined. The processing routes considered in this study include the reaction bonded silicon nitride (RBSN) process and the pressure-assisted sintering processes with suitable sintering additives.

Misra, Ajay K.↗
NASA NTRS1992

Thermochemical energy storage for a lunar base

A thermochemical solar energy storage concept involving the reversible reaction CaO + H2O yields Ca(OH)2 is proposed as a power system element for a lunar base. The operation and components of such a system are described. The CaO/H2O system is capable of generating electric power during both the day and night. Mass of the required amount of CaO is neglected since it is obtained from lunar soil. Potential technical problems, such as reactor design and lunar soil processing, are reviewed.

Perez-Davis, Marla E.↗
NASA NTRS1992

Plasmadynamic effects in thermochemical nonequilibrium aerobrake flows

The paper discusses modifications to the governing equations of thermochemical nonequilibrium flow to include plasmadynamic effects. The magnetic field about a 1.1-m nose-radius aerobrake entering the earth's atmosphere at 80-km altitude and traveling 12 km/s is computed. The result of coupling the additional terms into the Langley Aerothermodynamics Upwind Relaxation Algorithm indicate that plasmadynamic effects are negligible for this two-temperature Mars-return aerobraking simulation. By examining the magnitude of the ohmic heating and observing a decrease in this heating when coupling terms are included in the two-temperature solution, it is argued that a three-temperature solution should not produce any different conclusions for aerobraking into the earth's atmosphere.

Mitcheltree, R. A.↗
NASA NTRS1992

Coupled radiation effects in thermochemical nonequilibrium shock-capturing flowfield calculations

Lunar and Mars return conditions are examined using the LAURA flowfield code and the LORAN radiation code to assess the effect of radiative coupling on axisymmetric thermochemical nonequilibrium flows. Coupling of the two codes is achieved iteratively. Special treatment required to couple radiation in a shock-capturing method is discussed. Results indicate that while coupling effects are generally the same as occur in equilibrium flows, under certain conditions radiation can modify the chemical kinetics of a nonequilibrium flow and thus alter relaxation processes. Coupling effects are found to be small for all cases considered, except for a five meter diameter aerobrake returning from Mars at 13.6 km/sec.

Hartung, Lin C.↗
NASA NTRS1991

Computation of thermochemical nonequilibrium flows around a simple and a double ellipse

The nonequilibrium viscous reactive flows over a simple and a double ellipse at a 30 degree angle of attack were computed. The geometry and the free stream conditions are given by INRIA/GAMNI/SMAI workshop test cases 6.2-2 and 6.2-4. The governing Navier-Stokes equations coupled with thermochemical nonequilibrium processes are solved numerically using a fully coupled, implicit, finite volume technique with a dynamically adaptive grid. The nonequilibrium gas model and the numerical method used in the calculations are briefly described.

Gokcen, Tahir↗
NASA NTRS1994

Predicting radiative heat transfer in thermochemical nonequilibrium flow fields. Theory and user's manual for the LORAN code

The theory for radiation emission, absorption, and transfer in a thermochemical nonequilibrium flow is presented. The expressions developed reduce correctly to the limit at equilibrium. To implement the theory in a practical computer code, some approximations are used, particularly the smearing of molecular radiation. Details of these approximations are presented and helpful information is included concerning the use of the computer code. This user's manual should benefit both occasional users of the Langley Optimized Radiative Nonequilibrium (LORAN) code and those who wish to use it to experiment with improved models or properties.

Chambers, Lin Hartung↗
NASA NTRS1997

Kinetics of Thermochemical Reactions Important in the Venus Atmospheric Sulfur Cycle

The purpose of this project was to experimentally measure the rates of several thermochemical gas-solid reactions between sulfur gases in the Venus atmosphere and reactive minerals on the hot Venus surface. Despite the great importance of these reactions for the maintenance of significant amounts of sulfur gases (and thus for the maintenance of the global cloud cover) in the atmosphere of Venus, essentially no kinetic data are currently available for them.

Fegley, Bruce, Jr.↗
NASA NTRS1993

Coupled Radiation Effects in Thermochemical Nonequilibrium Shock-Capturing Flowfield Calculations

Lunar and Mars return conditions are examined using the LAURA flow field code and the LORAN radiation code to assess the effect of radiative coupling on axisymmetric thermochemical nonequilibrium flows. Coupling of the two codes is achieved iteratively. Special treatment required to couple radiation in a shock-capturing method is discussed. Results indicate that while coupling effects are generally the same as occur in equilibrium flows, under certain conditions radiation can modify the chemical kinetics of a nonequilibrium flow and thus alter relaxation processes. Coupling effects are found to be small for all cases considered, except for a five meter diameter aerobrake returning from Mars at 13.6 kilometers per second.

Hartung, Lin C.↗
NASA NTRS2011

Observations of Circumstellar Thermochemical Equilibrium: The Case of Phosphorus

We will present observations of phosphorus-bearing species in circumstellar envelopes, including carbon- and oxygen-rich shells 1. New models of thermochemical equilibrium chemistry have been developed to interpret, and constrained by these data. These calculations will also be presented and compared to the numerous P-bearing species already observed in evolved stars. Predictions for other viable species will be made for observations with Herschel and ALMA.

Milam, Stefanie N.↗
NASA NTRS2018

Calculation of Thermochemical Properties of Carbon-cluster Ablation Species

Carbon clusters and hydrocarbons are constituents of the pyrolysis gases injected into the boundary layer of a space vehicle with a carbonaceous heat shield. These molecules have absorption spectra in the VUV and UV region that match the emission spectra of atomic nitrogen and oxygen. Hence, they can potentially absorb the radiation impinging on the heat shield of the space vehicle. This paper studies the ground state thermochemical properties and low-lying excited electronic states of potential radiation absorbing molecules present in the boundary layer using ab initio quantum chemistry methods. These results provide a more accurate prediction of the radiative heat flux on the surface which can lead to improvement in the design of the thermal protection system.

enthalpy↗
NASA NTRS2020

Enhanced Groundwater Flow on and Below Vera Rubin Ridge, the Murray Formation, Gale Crater: Evidence from Thermochemical Modeling.

NASA’s Mars Science Laboratory Curiosity rover has been exploring Vera Rubin ridge (VRR), part of the Murray formation in Gale crater, Mars, between sol 1809 and 2302. Evidence for Fe-oxides and phyllosilicates in mineralogical and geochemical data for this region was returned by Curiosity [1-5]. We applied thermochemical modeling to con-strain the formation conditions of the phyllosilicate-hematite assemblage identified on and below VRR. Average alteration compositions for the Murray formation on and below VRR were derived using CheMin and APXS data. These compositions were reacted with Gale Portage Water (GPW) between 25–100 °C and for 10% and 50% Fe3+/Fetot of the host rock [6]. Here we summarize models run at 50 °C and 10% Fe3+/Fetot for alteration compositions derived from Murray host rock compositions.

Turner, S. M. R.↗
NASA NTRS2021

Curve Fits of the NIST-JANNAF Thermochemical Tables Fourth Edition

Piecewise polynomial coefficients providing ideal gas, temperature-dependent molar specific heat, enthalpy, and entropy are tabulated for 1,068 common elemental and molecular species from the Fourth Edition (1998) to the NIST-JANAF Thermochemical Tables. The coefficients provide predictive values covering a wide range of temperatures (in many cases for gas state species from 298.15 to 6,000 K). A total of 1,760 fits are provided covering both single states (for example, gas, liquid, and crystal) and multiple states (crystal and liquid). Appropriate units and reference states are used for the two different fit formats, but the requisite procedure to adjust the coefficients for any other units and reference states is discussed.

high temperature properities↗
NASA NTRS2022

Thermochemical Degradation of HfSiO4 by Molten CMAS

The thermochemical degradation of hafnium silicate (HfSiO4) was investigated with a molten calcium-magnesium-aluminosilicate (CMAS) glass relevant to gas turbine engine applications. Sintered HfSiO4 coupons were fabricated, within which wells were drilled and filled with CMAS glass powder at a loading of ~35 mg/cm2. Samples were heat treated at1200°C, 1300°C, 1400°C, and 1500°C for 1 hour, 10 hours, and 50 hours. At 1200°C and1300°C, slow formation of a Ca2HfSi4O12 cyclosilicate phase was observed at the HfSiO4-CMASinterface. At 1300°C and higher, rapid infiltration of CMAS into the material along the grain boundaries was observed. Initial conjecture into CMAS degradation mechanisms of HfSiO4 are presented herein.

CMAS↗
NASA NTRSDate not supplied

Effects of Basalt Composition on a Martian Analogue Magma-Sediment Hydrothermal System Studied Through Thermochemical Modeling

High-temperature hydrothermal systems have been identified on Mars associated with both hypervelocity impacts and magmatic activity on Mars’s early history [1, 2]. These processes may have produced habitable environments by providing heat, energy, and volatile species necessary to support microbial life [3, 4]. Hydrothermal systems formed after the intrusion of mafic magmas in sedimentary rocks are of particular interest when investigating the habitability of high-temperature aqueous environments on Mars [5, 6],because during magma-sediment contact metamorphism bond fluids (e.g. in ice, pore spaces, minerals) are mobilized favoring the alteration of the country rocks and the release of bio-essential elements [7, 8]. The chemistry and mineralogy of these systems on Mars are not well constrained and, for this reason, terrestrial analogues need to be investigated. Costello et al. [5] and Crandall et al. [6] have studied a mafic dike intruding the Jurassic Entrada sandstone (Colorado Plateau, UT). The intrusion has produced a hydrothermal system with Cl-CO2 rich fluids and near-neutral pH, which induced chemical and mineralogical changes in the dike and in the sediments [5, 6]. The system reached temperatures higher than 700 °C around the contact zone [6], but lower temperatures (< 200 °C) were reached as the system cooled down [5] making the environment potentially habitable [6]. However, previous studies do not consider compositional differences between the terrestrial dike and basaltic rocks on Mars [9, 10] making difficult a direct comparison between alteration mineralogy and brine chemistry of terrestrial and martian systems. Here, we use thermochemical modelling to investigate how differences in bulk dike composition will affect secondary mineral assemblages and fluid chemistry.

S Cogliati↗
NASA NTRSDate not supplied

Machine Learning Approaches for Rare-Earth Silicate Environmental Barrier Coating Thermochemical and Thermomechanical Property Predictions

Environmental barrier coatings (EBCs) are a necessary enabling technology for the transition from superalloys to silicon carbide (SiC) ceramic matrix composites (CMCs) in gas turbine engines for increased efficiency and decreased fuel costs. SiC-based CMCs are prone to oxidation-based degradation in the engine hot section, and rare-earth (RE) silicates are promising candidates for EBCs due to their close thermal expansion match to the composite substrate and oxidation resistance. However, the design of EBCs is hindered by the large chemical space of candidate materials and the difficulty in obtaining material properties for engineering optimization. This is especially difficult as research continues into mixed-cation or “high-entropy” RE silicates. First-principles computational methods such as density functional theory (DFT) are highly effective at calculating material properties to guide coating design but are limited by their computational cost. Atomistic simulations have the potential to both accelerate property calculations and expand the properties able to be calculated due to their lower computational compared to DFT. However, they require interatomic potentials (IAPs) specific to the material system of interest, and, to our knowledge, there are no suitable IAPs for RE silicates. Machine learning (ML) is a promising technique to accelerate material property predictions indirectly by generating IAPs for atomistic simulations or via direct prediction. In this work, we present two ML approaches to accelerate the calculation of RE silicate properties relevant to EBC design: 1) a ML-derived interatomic potential (IAP) for atomistic simulations of yttrium disilicate (Y2Si2O7) from DFT training data, and 2) a neural network (NN) model to directly predict thermochemical properties of RE silicates and oxides directly from easily obtainable unit cell parameters. Classical MD simulations using the IAP yield lattice properties and bond lengths in good agreement with both DFT and experimental results from x-ray diffraction. Thermodynamic properties calculated using the finite-displacement phonon method and quasi-harmonic approximation were orders of magnitude faster than DFT with good agreement to the DFT results. The IAP was also used to calculate properties such as coefficient of thermal expansion (CTE) that require large simulation supercells and are therefore difficult with DFT. The IAP correctly predicted the anisotropic nature of the CTE in three different phases of Y2Si2O7. The NN model predicts constant pressure heat capacity, Cp, orders of magnitude faster than DFT calculations, which can enable its use as a surrogate model for multiscale simulations. The two methods presented in this work demonstrate the utility of ML for accelerating the prediction of RE silicate properties, which can in turn accelerate EBC design and optimization.

machine learning↗
NASA NTRS2024

Magma-Sediment Hydrothermal Systems on Mars Explored Through Thermochemical Modeling and Analogue Studies

High temperature impact-generated and magmatic hydrothermal systems on Noachian Mars may have produced habitable environments by providing heat, energy, and volatiles necessary to support microbial life. Magmatic hydrothermal systems formed when mafic magma intruded into sedimentary rocks are of primary interest when investigating the habitability of high-temperature aqueous environments on Mars because contact metamorphism favors the alteration of the country rocks and the release of bound fluids in minerals and fluids in ice and pore spaces, and mobilization of bio-essential elements. Magma-sediment hydrothermal systems on Mars are difficult to identify from orbit and only limited in-situ investigations have been performed. Thus, terrestrial analogues need to be investigated. Recent studies focused on a magmatic hydrothermal system characterized by near-neutral Cl-S-CO 2 -rich fluids produced by a mafic dike intruding the Jurassic Entrada sandstone (Colorado Plateau, UT). Chemical and mineralogical changes identified in the dike and in the sediments were attributed to high-temperature metamorphism (> 700 °C), and low-temperature regimes (< 200 °C) when the system cooled down, and became potentially habitable [6]. However, compositional differences exist between the terrestrial dike and basaltic rocks on Mars, making difficult a comparison between secondary minerals and fluid chemistries of terrestrial and Martian systems. Here, we use thermochemical modelling to explore how differences in bulk dike composition will affect reaction pathways, secondary mineralogy, fluid chemistry, and bio-essential element availability.

S Cogliati↗
NASA NTRS2024

Thermochemical Interactions Between Yttria-Stabilized Zirconia and Molten Lunar Regolith Simulants

Oxygen produced through in-situ resource utilization (ISRU) is critical to maintaining a permanent human presence on the lunar surface. Molten regolith electrolysis and carbothermal reduction are two promising ISRU techniques for generating oxygen directly from lunar regolith, which is primarily a mixture of oxide minerals; however, both processes require operating temperatures of 1600 C to melt lunar regolith and dissociate the molten oxides. These conditions limit the use of many oxide refractory materials, such as Al2O3 and MgO, due to rapid degradation resulting from reactions between the refractory materials and molten lunar regolith. Yttria-stabilized zirconia (YSZ) is shown here to be a promising refractory oxide to provide containment of molten regolith while demonstrating limited reactivity. This work focuses on corrosion studies of YSZ powders and dense YSZ crucibles in contact with molten lunar maria and highlands regolith simulants at 1600 C. The interactions between YSZ and molten regolith are characterized using SEM/EDS, XRD, and EBSD. A FactSage thermochemical model is created to compare with the experimental results. These combined analyses suggest that lunar maria regolith will degrade YSZ faster than lunar highlands regolith due to the lower viscosity of the maria regolith. The feasibility of long-term molten regolith containment with YSZ is discussed based on the YSZ powder and crucible results.

Kevin Yu↗
NASA NTRS2025

Thermochemical Stability of Ca2Yb8(SiO4)6O2 Apatite in Presence of Molten Calcium-Magnesium-AluminoSilicate (CMAS)

Thermochemical stability of ytterbium silicon oxyapatite Ca 2 Yb 8 (SiO 4 ) 6 O 2 (CYbS) in the presence of molten calcium-magnesium aluminosilicate (CMAS) has been investigated at elevated temperatures. CYbS apatite powder was synthesized from the constituent oxides via solid state reaction method. Hot pressed apatite substrates were exposed to molten CMAS at 1200, 1300, and 1400 °C for 1, 10, and 50 h. Development of phases in the interaction region of the heat-treated specimens was monitored using scanning electron microscopy, transmission electron microscopy, high angle annular dark field imaging, selected area electron diffraction and energy dispersive X-ray spectroscopy. Monoclinic cyclosilicate Ca 3 Yb 2 (Si 3 O 9 ) 2 formed from interaction of CYbS apatite with CaO in the CMAS melt at the apatite-CMAS reaction front and continued to nucleate and grow within the residual CMAS in diffusion couples annealed for 1-50 h at 1200 °C and those heat treated at 1300 °C for 1 h. Residual CMAS was Ca-depleted when cyclosilicate was present. Dendritic wollastonite CaSiO 3 was observed within the residual CMAS in couples annealed at 1200 and 1300 °C. Ingress of molten CMAS, because of its exponential decrease in viscosity, occurred through open pores and along the grain boundaries of the apatite substrates without any detectable chemical reaction at 1300 and 1400 °C. Results of this study indicate that Ca 2 Yb 8 (SiO 4 ) 6 O 2 apatite has the potential to mitigate the CMAS corrosion up to about 1200 °C but not at higher temperatures.

X-ray diffraction↗