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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 NTRSDate not supplied

Computational Tools to Design Molten Salt Electrolytes for High-Temperature Environments

Current Li-ion batteries are designed for a small operating window of 5 °C to 55 °C. Modifications to the electrolyte for operation in Mars atmosphere extended this range on the lower bound to ~ -40 °C. These operating-temperature ranges are far from those presented in high-temperature environments, such as the Venus surface, where temperatures are around 450 °C. Protecting the state-of-the-art Li-ion batteries require insulations that decreases the volumetric capacity and limiting the operational time-window. These unique challenges require a paradigm shift in materials used for designing high-temperature batteries. Molten salt electrolyte-based batteries offer a plausible route to designing high-temperature batteries. ZEBRA batteries are known to be one of the safest energy storage devices operating at 270-350 °C. Nitrate based eutectics, operating at 150 °C have also been used in Li-O2 batteries. In this study, we will examine molten-salt electrolyte transport and electrochemical properties using first-principles computations and benchmark against experiments. Further, we will present thermodynamics-based models for designing and predicting melting point of molten salt mixtures. Based on these computational tools, new molten salt mixtures designed with desired operating temperatures and electrochemical windows will be presented. Implications of these new eutectics in the context of high-temperature environment exploration will also be discussed.

Balachandran Radhakrishnan↗
NASA NTRS1986

Shock-tube pyrolysis of acetylene - Sensitivity analysis of the reaction mechanism for soot formation

The impact of thermodynamic parameters on the sensitivity of model predictions of soot formation by shock-tube pyrolysis of acetylene were assessed analytically. The pyrolysis process was treated as having three components: initiation, the initial pyrolysis stages; cyclization, formation of larger molecules and radicals and small aromatic molecules; and polymerization, further growth of aromatic rings. Rate equations are reviewed for each component. Thermodynamic effects were assessed by varying the C2H-H and C2H3-H bond energies and the Ct-(Ct) group additivity value. Any change in the C2H-H bond energy had a significant impact on the temperature and the maximum amount of the soot yield. The findings underscore the necessity of using accurate thermodynamic data for modeling high-temperature chemical kinetics.

Frenklach, M.↗
NASA NTRS1993

Modeling Thermodynamics Of Charring Of A Polymer

Improved method of predicting and of nondestructively analyzing pyrolytic effects in, and thermomechanical properties of, polymers combines theories and techniques from several engineering and scientific disciplines. Evolved in effort to understand charring and erosion of carbon phenolic ablative material in nozzle of rocket engine. Also applicable to other polymers and particularly to nondestructive engineering analysis of specimens heated, charred, or burned.

Funaro, Gregory V.↗
NASA NTRS2016

Ab Initio Simulations of Temperature Dependent Phase Stability and Martensitic Transitions in NiTi

For NiTi based alloys, the shape memory effect is governed by a transition from a low-temperature martensite phase to a high-temperature austenite phase. Despite considerable experimental and computational work, basic questions regarding the stability of the phases and the martensitic phase transition remain unclear even for the simple case of binary, equiatomic NiTi. We perform ab initio molecular dynamics simulations to describe the temperature-dependent behavior of NiTi and resolve several of these outstanding issues. Structural correlation functions and finite temperature phonon spectra are evaluated to determine phase stability. In particular, we show that finite temperature, entropic effects stabilize the experimentally observed martensite (B19') and austenite (B2) phases while destabilizing the theoretically predicted (B33) phase. Free energy computations based on ab initio thermodynamic integration confirm these results and permit estimates of the transition temperature between the phases. In addition to the martensitic phase transition, we predict a new transition between the B33 and B19' phases. The role of defects in suppressing these phase transformations is discussed.

nickel titanium↗
NASA NTRS2012

Compositional Effects on Nickel-Base Superalloy Single Crystal Microstructures

Fourteen nickel-base superalloy single crystals containing 0 to 5 wt% chromium (Cr), 0 to 11 wt% cobalt (Co), 6 to 12 wt% molybdenum (Mo), 0 to 4 wt% rhenium (Re), and fixed amounts of aluminum (Al) and tantalum (Ta) were examined to determine the effect of bulk composition on basic microstructural parameters, including gamma' solvus, gamma' volume fraction, volume fraction of topologically close-packed (TCP) phases, phase chemistries, and gamma - gamma'. lattice mismatch. Regression models were developed to describe the influence of bulk alloy composition on the microstructural parameters and were compared to predictions by a commercially available software tool that used computational thermodynamics. Co produced the largest change in gamma' solvus over the wide compositional range used in this study, and Mo produced the largest effect on the gamma lattice parameter and the gamma - gamma' lattice mismatch over its compositional range, although Re had a very potent influence on all microstructural parameters investigated. Changing the Cr, Co, Mo, and Re contents in the bulk alloy had a significant impact on their concentrations in the gamma matrix and, to a smaller extent, in the gamma' phase. The gamma phase chemistries exhibited strong temperature dependencies that were influenced by the gamma and gamma' volume fractions. A computational thermodynamic modeling tool significantly underpredicted gamma' solvus temperatures and grossly overpredicted the amount of TCP phase at 982 C. Furthermore, the predictions by the software tool for the gamma - gamma' lattice mismatch were typically of the wrong sign and magnitude, but predictions could be improved if TCP formation was suspended within the software program. However, the statistical regression models provided excellent estimations of the microstructural parameters based on bulk alloy composition, thereby demonstrating their usefulness.

MacKay, Rebecca A.↗
NASA NTRSDate not supplied

Comparisons of CFD Simulations of Icing Wind Tunnel Clouds with Experiments Conducted at the NASA Propulsions Systems Laboratory

This paper evaluates simulation predictions against experimental test data of icing clouds that were produced during 2018 ice crystal icing physics tests conducted at the NASA Propulsion Systems Laboratory icing wind tunnel. Aero-thermal and cloud parameters are set and known upstream at the tunnel inlet and spray system, but change as the cloud and air thermodynamically interact as the flowing masses reach the tunnel test section. Utilizing the ANSYS Fluent Discrete Phase Model function, 3D computational fluid dynamics (CFD) simulations were performed, capturing the thermodynamic interactions between the test parameters, and providing predictions of the aero thermal and cloud conditions at the tunnel test section. Simulation predictions were compared with test data that were measured at the tunnel exit plane. Evaluations focused on the cloud concentration (total water content), humidity content, and air temperature. CFD simulation predictions showed areas of agreement and disagreement. Simulations showed that cloud concentration profiles at the test section are strongly related to the initial spray nozzle pattern used at the tunnel inlet. Experimental data suggest that greater dispersion of the cloud occurred as the simulated cloud predicted areas of high and low cloud concentration compared to test data profiles. Simulations, however, captured the magnitude and location of the change in humidity content and the change in air temperature due to the presence of the cloud reasonably well, when compared to test data. This result would suggest that while the ANSYS simulation did not fully predict the spreading of the cloud as measured during experiment, it did capture evaporation and the molecular movements of air and vapor relatively well.

CFD↗
NASA NTRSDate not supplied

Comparisons of CFD Simulations of Icing Wind Tunnel Clouds with Experiments Conducted at the NASA Propulsions Systems Laboratory

This paper evaluates simulation predictions against experimental test data of icing clouds that were produced during 2018 ice crystal icing physics tests conducted at the NASA Propulsion Systems Laboratory icing wind tunnel. Aero-thermal and cloud parameters are set and known upstream at the tunnel inlet and spray system, but change as the cloud and air thermodynamically interact as the flowing masses reach the tunnel test section. Utilizing the ANSYS Fluent Discrete Phase Model function, 3D computational fluid dynamics (CFD) simulations were performed, capturing the thermodynamic interactions between the test parameters, and providing predictions of the aero thermal and cloud conditions at the tunnel test section. Simulation predictions were compared with test data that were measured at the tunnel exit plane. Evaluations focused on the cloud concentration (total water content), humidity content, and air temperature. CFD simulation predictions showed areas of agreement and disagreement. Simulations showed that cloud concentration profiles at the test section are strongly related to the initial spray nozzle pattern used at the tunnel inlet. Experimental data suggest that greater dispersion of the cloud occurred as the simulated cloud predicted areas of high and low cloud concentration compared to test data profiles. Simulations, however, captured the magnitude and location of the change in humidity content and the change in air temperature due to the presence of the cloud reasonably well, when compared to test data. This result would suggest that while the ANSYS simulation did not fully predict the spreading of the cloud as measured during experiment, it did capture evaporation and the molecular movements of air and vapor relatively well.

CFD↗
NASA NTRS2016

Ab Initio Simulations of Phase Stability and Martensitic Transitions in NiTi

For NiTi based alloys, the shape memory effect is governed by a transition from a low-temperature martensite phase to a high-temperature austenite phase. Despite considerable experimental and computational work, basic questions regarding the stability of the phases and the martensitic phase transition remain unclear even for the simple case of binary, equiatomic NiTi. We perform ab initio molecular dynamics simulations to describe the temperature-dependent behavior of NiTi and resolve several of these outstanding issues. Structural correlation functions and finite temperature phonon spectra are evaluated to determine phase stability. We show that finite temperature, entropic effects stabilize the experimentally observed martensite (B19') and austenite (B2) phases while destabilizing the theoretically predicted (B33) phase. Free energy computations based on ab initio thermodynamic integration confirm these results and permit estimates of the transition temperature between the phases. In addition to the martensitic phase transition, we predict a new transition between the B33 and B19' phases. The role of defects in suppressing phase transformation temperatures is discussed.

Simulations↗
NASA NTRS1972

Analytical study of striated nozzle flow with small radius of curvature ratio throats

An analytical method was developed which is capable of estimating the chamber and throat conditions in a nozzle with a low radius of curvature throat. The method was programmed using standard FORTRAN 4 language and includes chemical equilibrium calculation subprograms (modified NASA Lewis program CEC71) as an integral part. The method determines detailed and gross rocket characteristics in the presence of striated flows and gives detailed results for the motor chamber and throat plane with as many as 20 discrete zones. The method employs a simultaneous solution of the mass, momentum, and energy equations and allows propellant types, 0/F ratios, propellant distribution, nozzle geometry, and injection schemes to be varied so to predict spatial velocity, density, pressure, and other thermodynamic variable distributions in the chamber as well as the throat. Results for small radius of curvature have shown good comparison to experimental results. Both gaseous and liquid injection may be considered with frozen or equilibrium flow calculations.

Norton, D. J.↗
NASA NTRS1980

Methods of calculating engineering parameters for gas separations

A group additivity method has been generated which makes it possible to estimate, from the structural formulas alone, the energy of vaporization and the molar volume at 25 C of many nonpolar organic liquids. From these two parameters and appropriate thermodynamic relationships it is then possible to predict the vapor pressure of the liquid phase and the solubility of various gases in nonpolar organic liquids. The data are then used to evaluate organic and some inorganic liquids for use in gas separation stages or as heat exchange fluids in prospective thermochemical cycles for hydrogen production.

Lawson, D. D.↗
NASA NTRS1982

Model atmospheres, predicted spectra, and colors

Theoretical models of stellar atmospheres and the process of forming a spectrum are reviewed with particular reference to the spectra of B stars. In the case of classical models the stellar atmosphere is though to consist of plane parallel layers of gas in which radiative and hydrostatic equilibrium exists. No radiative energy is lost or gained in the model atmosphere, but the detailed shape of the spectrum is changed as a result of the interactions with the ionized gas. Predicted line spectra using statistical equilibrium local thermodynamic equilibrium (LTE), and non-LTE physics are compared and the determination of abundances is discussed. The limitations of classical modeling are examined. Models developed to demonstrate what motions in the upper atmosphere will do to the spectrum and to explore the effects of using geometries different from plane parallel layer are reviewed. In particular the problem of radiative transfer is addressed.

Source record↗
NASA NTRS1993

Experimental partitioning of Zr, Ti, and Nb between silicate liquid and a complex noble metal alloy and the partitioning of Ti between perovskite and platinum metal

El Goresy et al.'s observation of Nb, Zr, and Ta in refractory platinum metal nuggets (RPMN's) from Ca-Al-rich inclusions (CAI's) in the Allende meteorite led them to propose that these lithophile elements alloyed in the metallic state with noble metals in the early solar nebula. However, Grossman pointed out that the thermodynamic stability of Zr in the oxide phase is vastly greater than metallic Zr at estimated solar nebula conditions. Jones and Burnett suggested this discrepancy may be explained by the very non-ideal behavior of some lithophile transition elements in noble metal solutions and/or intermetallic compounds. Subsequently, Fegley and Kornacki used thermodynamic data taken from the literature to predict the stability of several of these intermetallic compounds at estimated solar nebula conditions. Palme and Schmitt and Treiman et al. conducted experiments to quantify the partitioning behavior of certain lithophile elements between silicate liquid and Pt-metal. Although their results were somewhat variable, they did suggest that Zr partition coefficients were too small to explain the observed 'percent' levels in some RPMN's. Palme and Schmitt also observed large partition coefficients for Nb and Ta. No intermetallic phases were identified. Following the work of Treiman et al., Jurewicz and Jones performed experiments to examine Zr, Nb, and Ti partitioning near solar nebula conditions. Their results showed that Zr, Nb, and Ti all have an affinity for the platinum metal, with Nb and Ti having a very strong preference for the metal. The intermetallic phases (Zr,Fe)Pt3, (Nb,Fe)Pt3, and (Ti,Fe)Pt3 were identified. Curiously, although both experiments and calculations indicate that Ti should partition strongly into Pt-metal (possibly as TiPt3), no Ti has ever been observed in any RPMN's. Fegley and Kornacki also noticed this discrepancy and hypothesized that the Ti was stabilized in perovskite which is a common phase in Allende CAI's.

Jurewicz, Stephen R.↗
NASA NTRS1994

A technique for integrating engine cycle and aircraft configuration optimization

A method for conceptual aircraft design that incorporates the optimization of major engine design variables for a variety of cycle types was developed. The methodology should improve the lengthy screening process currently involved in selecting an appropriate engine cycle for a given application or mission. The new capability will allow environmental concerns such as airport noise and emissions to be addressed early in the design process. The ability to rapidly perform optimization and parametric variations using both engine cycle and aircraft design variables, and to see the impact on the aircraft, should provide insight and guidance for more detailed studies. A brief description of the aircraft performance and mission analysis program and the engine cycle analysis program that were used is given. A new method of predicting propulsion system weight and dimensions using thermodynamic cycle data, preliminary design, and semi-empirical techniques is introduced. Propulsion system performance and weights data generated by the program are compared with industry data and data generated using well established codes. The ability of the optimization techniques to locate an optimum is demonstrated and some of the problems that had to be solved to accomplish this are illustrated. Results from the application of the program to the analysis of three supersonic transport concepts installed with mixed flow turbofans are presented. The results from the application to a Mach 2.4, 5000 n.mi. transport indicate that the optimum bypass ratio is near 0.45 with less than 1 percent variation in minimum gross weight for bypass ratios ranging from 0.3 to 0.6. In the final application of the program, a low sonic boom fix a takeoff gross weight concept that would fly at Mach 2.0 overwater and at Mach 1.6 overland is compared with a baseline concept of the same takeoff gross weight that would fly Mach 2.4 overwater and subsonically overland. The results indicate that for the design mission, the low boom concept has a 5 percent total range penalty relative to the baseline. Additional cycles were optimized for various design overland distances and the effect of flying off-design overland distances is illustrated.

Geiselhart, Karl A.↗
NASA NTRS1994

Thermochemistry of dense hydrous magnesium silicates

Recent experimental investigations under mantle conditions have identified a suite of dense hydrous magnesium silicate (DHMS) phases that could be conduits to transport water to at least the 660 km discontinuity via mature, relatively cold, subducting slabs. Water released from successive dehydration of these phases during subduction could be responsible for deep focus earthquakes, mantle metasomatism and a host of other physico-chemical processes central to our understanding of the earth's deep interior. In order to construct a thermodynamic data base that can delineate and predict the stability ranges for DHMS phases, reliable thermochemical and thermophysical data are required. One of the major obstacles in calorimetric studies of phases synthesized under high pressure conditions has been limitation due to the small (less than 5 mg) sample mass. Our refinement of calorimeter techniques now allow precise determination of enthalpies of solution of less than 5 mg samples of hydrous magnesium silicates. For example, high temperature solution calorimetry of natural talc (Mg(0.99) Fe(0.01)Si4O10(OH)2), periclase (MgO) and quartz (SiO2) yield enthalpies of drop solution at 1044 K to be 592.2 (2.2), 52.01 (0.12) and 45.76 (0.4) kJ/mol respectively. The corresponding enthalpy of formation from oxides at 298 K for talc is minus 5908.2 kJ/mol agreeing within 0.1 percent to literature values.

Bose, Kunal↗
NASA NTRS1998

Soot Formation in Laminar Premixed Methane/Oxygen Flames at Atmospheric Pressure

Flame structure and soot formation were studied within soot-containing laminar premixed mc1hane/oxygen flames at atmospheric pressure. The following measurements were made: soot volume fractions by laser extinction, soot temperatures by multiline emission, gas temperatures (where soot was absent) by corrected fine-wire thermocouples, soot structure by thermophoretic sampling and transmission electron microscope (TEM), major gas species concentrations by sampling and gas chromatography, and gas velocities by laser velocimetry. Present measurements of gas species concentrations were in reasonably good agreement with earlier measurements due to Ramer et al. as well as predictions based on the detailed mechanisms of Frenklach and co-workers and Leung and Lindstedt: the predictions also suggest that H atom concentrations are in local thermodynamic equilibrium throughout the soot formation region. Using this information, it was found that measured soot surface growth rates could be correlated successfully by predictions based on the hydrogen-abstraction/carbon-addition (HACA) mechanisms of both Frenklach and co-workers and Colket and Hall, extending an earlier assessment of these mechanisms for premixed ethylene/air flames to conditions having larger H/C ratios and acetylene concentrations. Measured primary soot particle nucleation rates were somewhat lower than the earlier observations for laminar premixed ethylene/air flames and were significantly lower than corresponding rates in laminar diffusion flames. for reasons that still must be explained.

Xu, F.↗
NASA NTRS2001

Soot Formation in Laminar Premixed Methane/Oxygen Flames at Atmospheric Pressure

Flame structure and soot formation were studied within soot-containing laminar premixed methanefoxygen flames at atmospheric pressure. The following measurements were made: soot volume fractions by laser extinction, soot temperatures by multiline emission, gas temperatures (where soot was absent) by corrected fine-wire thermocouples, soot structure by thermophoretic sampling and transmission electron microscope (TEM), major gas species concentrations by sampling and gas chromatography, and gas velocities by laser velocimetry. Present measurements of gas species concentrations were in reasonably good agreement with earlier measurements due to Ramer et al. as well as predictions based on the detailed mechanisms of Frenklach and co-workers and Leung and Lindstedt; the predictions also suggest that H atom concentrations are in local thermodynamic equilibrium throughout the soot formation region. Using this information, it was found that measured soot surface growth rates could be correlated successfully by predictions based on the hydrogenabstraction/carbon-addition (HACA) mechanisms of both Frenklach and co-workers and Colket and Hall, extending an earlier assessment of these mechanisms for premixed ethylene/air flames to conditions having larger H/C ratios and acetylene concentrations. Measured primary soot particle nucleation rates were somewhat lower than the earlier observations for laminar premixed ethylene/air flames and were significantly lower than corresponding rates in laminar diffusion flames, for reasons that still must be explained.

Xu, F.↗
NASA NTRS1978

Noise prediction technology for CTOL aircraft

The application of a new aircraft noise prediction program to CTOL noise prediction is outlined. Noise prediction is based on semiempirical methods for each of the propulsive system noise sources, such as the fan, the combustor, the turbine, and jet mixing, with noise-critical parameter values derived from the thermodynamic cycle of the engine. Comparisons of measured and predicted noise levels for existing CTOL aircraft indicate an acceptable level of accuracy.

Raney, J. P.↗