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NASA NTRS2002

Thermophysical Property Measurements in the MSFC ESL

Electrostatic Levitation (ESL) is an advanced technique for containerless processing of metals, ceramics, and semiconductors. Because no container is required, there is no contamination from reaction with a crucible, allowing processing of high temperature, highly reactive melts. The high vacuum processing environment further reduces possible contamination of the samples. Finally, there is no container to provide heterogeneous nucleation sites, so the undercooled range is also accessible for many materials. For these reasons, ESL provides a unique environment for measuring thermophysical properties of liquid materials. The properties that can be measured in ESL include density, surface tension, viscosity, electrical and thermal conductivity, specific heat, phase diagram, TTT- and CCT- curves, and other thermodynamic properties. In this paper, we present data on surface tension and viscosity, measured by the oscillating drop technique, and density, measured by an automated photographic technique, measured in the ESL at NASA Marshall Space Flight Center.

Hyers, R. W.↗

NASA NTRS2017

Computational and Experimental Characterization of the Mach 6 Facility Nozzle Flow for the Enhanced Injection and Mixing Project at NASA Langley Research Center

Computational fluid dynamics analyses and experimental data are presented for the Mach 6 facility nozzle used in the Arc-Heated Scramjet Test Facility for the Enhanced Injection and Mixing Project (EIMP). This project, conducted at the NASA Langley Research Center, aims to investigate supersonic combustion ramjet (scramjet) fuel injection and mixing physics relevant to flight Mach numbers greater than 8. The EIMP experiments use a two-dimensional Mach 6 facility nozzle to provide the high-speed air simulating the combustor entrance flow of a scramjet engine. Of interest are the physical extent and the thermodynamic properties of the core flow at the nozzle exit plane. The detailed characterization of this flow is obtained from three-dimensional, viscous, Reynolds-averaged simulations. Thermodynamic nonequilibrium effects are also investigated. The simulations are compared with the available experimental data, which includes wall static pressures as well as in-stream static pressure, pitot pressure and total temperature obtained via in-stream probes positioned just downstream of the nozzle exit plane.

Drozda, Tomasz G.↗

NASA NTRS2006

Rotating-Pump Design Code

Pump Design (PUMPDES) is a computer program for designing a rotating pump for liquid hydrogen, liquid oxygen, liquid nitrogen, water, methane, or ethane. Using realistic properties of these fluids provided by another program called GASPAK, this code performs a station-by-station, mean-line analysis along the pump flow path, obtaining thermodynamic properties of the pumped fluid at each station and evaluating hydraulic losses along the flow path. The variables at each station are obtained under constraints that are consistent with the underlying physical principles. The code evaluates the performance of each stage and the overall pump. In addition, by judiciously choosing the givens and the unknowns, the code can perform a geometric inverse design function: that is, it can compute a pump geometry that yields a closest approximation of given design point. The code contains two major parts: one for an axial-rotor/inducer and one for a multistage centrifugal pump. The inducer and the centrifugal pump are functionally integrated. The code can be used in designing and/or evaluating the inducer/centrifugal-pump combination or the centrifugal pump alone. The code is written in standard Fortran 77.

Walker, James F.↗

NASA NTRS1996

Computation of Kinetics for the Hydrogen/Oxygen System Using the Thermodynamic Method

A new method for predicting chemical rate constants using thermodynamics has been applied to the hydrogen/oxygen system. This method is based on using the gradient of the Gibbs free energy and a single proportionality constant D to determine the kinetic rate constants. Using this method the rate constants for any gas phase reaction can be computed from thermodynamic properties. A modified reaction set for the H/O system is determined. A11 of the third body efficiencies M are taken to be unity. Good agreement was obtained between the thermodynamic method and the experimental shock tube data. In addition, the hydrogen bromide experimental data presented in previous work is recomputed with M's of unity.

Marek, C. John↗

NASA NTRS2008

Aerosol and Cloud Microphysical Characteristics of Rifts and Gradients in Maritime Stratocumulus Clouds

A cloud rift is characterized as a large-scale, persistent area of broken, low reflectivity stratocumulus clouds usually surrounded by a solid deck of stratocumulus. A rift observed off the coast of Monterey Bay, California on 16 July 1999 was studied to compare the aerosol and cloud microphysical properties in the rift with those of the surrounding solid stratus deck. Variables measured from an instrumented aircraft included temperature, water vapor, and cloud liquid water. These measurements characterized the thermodynamic properties of the solid deck and rift areas. Microphysical measurements made included aerosol, cloud drop and drizzle drop concentrations and cloud condensation nuclei (CCN) concentrations. The microphysical characteristics in a solid stratus deck differ substantially from those of a broken, cellular rift where cloud droplet concentrations are a factor of 2 lower than those in the solid cloud. Further, CCN concentrations were found to be about 3 times greater in the solid cloud area compared with those in the rift and aerosol concentrations showed a similar difference as well. Although drizzle was observed near cloud top in parts of the solid stratus cloud, the largest drizzle rates were associated with the broken clouds within the rift area. In addition to marked differences in particle concentrations, evidence of a mesoscale circulation near the solid cloud rift boundary is presented. This mesoscale circulation provides a mechanism for maintaining a rift, but further study is required to understand the initiation of a rift and the conditions that may cause it to fill.

Sharon, Tarah M.↗

NASA NTRS1976

Equilibrium properties of chemically reacting gases

The equilibrium energy, enthalpy, entropy, specific heat at constant volume and constant pressure, and the equation of state of the gas are all derived for chemically reacting gas mixtures in terms of the compressibility, the mol fractions, the thermodynamic properties of the pure gas components, and the change in zero point energy due to reaction. Results are illustrated for a simple diatomic dissociation reaction and nitrogen is used as an example. Next, a gas mixture resulting from combined diatomic dissociation and atomic ionization reactions is treated and, again, nitrogen is used as an example. A short discussion is given of the additional complexities involved when precise solutions for high-temperature air are desired, including effects caused by NO produced in shuffle reactions and by other trace species formed from CO2, H2O and Ar found in normal air.

Source record↗

NASA NTRS1989

Using passive, thermal remote sensing techniques for detecting subsurface gravel accumulations in vegetated, unconsolidated sedimentary terrains

Multiband radiometric data from an airborne imaging thermal scanner are being studied for use in finding buried gravel deposits. The techniques are based on measuring relative differences in the thermal properties between gravel-laden targets and the surrounding gravelless background. These properties are determined from modeling the spectral radiant emittance recorded over both types of surfaces in conjunction with ground measurements of the most significant heat flows above and below the surface. Thermodynamic properties of sampled materials from control sites are determined, and diurnal and annual subsurface heat waves are recorded. Thermal models that account for heat exchange at the surface, as well as varying levels of soil moisture, humidity, and vegetation, are needed for adaptation and modification to simulate the physical and radiative environments of this region.

Burns, Gregory S.↗

NASA NTRS2005

Metabolic Reactions among Organic Sulfur Compounds

Sulfur is central to the metabolisms of many organisms that inhabit extreme environments. Numerous authors have addressed the energy available from a variety of inorganic sulfur redox pairs. Less attention has been paid, however, to the energy required or gained from metabolic reactions among organic sulfur compounds. Work in this area has focused on the oxidation of alkyl sulfide or disulfide to thiol and formaldehyde, e.g. (CH3)2S + H2O yields CH3SH + HCHO + H2, eventually resulting in the formation of CO2 and SO4(-2). It is also found that reactions among thiols and disulfides may help control redox disequilibria between the cytoplasm and the periplasm. Building on our earlier efforts for thiols, we have compiled and estimated thermodynamic properties for alkyl sulfides. We are investigating metabolic reactions among various sulfur compounds in a variety of extreme environments, ranging from sea floor hydrothermal systems to organic-rich sludge. Using thermodynamic data and the revised HKF equation of state, along with constraints imposed by the geochemical environments sulfur-metabolizing organisms inhabit, we are able to calculate the amount of energy available to these organisms.

Schulte, M.↗

NASA NTRS1989

Inviscid spatial stability of a compressible mixing layer. Part 3: Effect of thermodynamics

The results of a comprehensive comparative study of the inviscid spatial stability of a parallel compressible mixing layer using various models for the mean flow are reported. The models are: (1) the hyperbolic tangent profile for the mean speed and the Crocco relation for the mean temperature, with the Chapman viscosity-temperature relation and a Prandtl number of one; (2) the Lock profile for the mean speed and the Crocco relation for the mean temperature, with the Chapman viscosity-temperature relation and a Prandtl number of one; and (3) the similarity solution for the coupled velocity and temperature equations using the Sutherland viscosity temperature relation and arbitrary but constant Prandtl number. The purpose was to determine the sensitivity of the stability characteristics of the compressible mixing layer to the assumed thermodynamic properties of the fluid. It is shown that the quantative features of the stability characteristics are quite similiar for all models but that there are quantitative differences resulting from the difference in the thermodynamic models. In particular, it is shown that the stability characteristics are sensitive to the value of the Prandtl number.

Jackson, T. L.↗

NASA NTRS1991

Inviscid spatial stability of a compressible mixing layer. III - Effect of thermodynamics

The results of a comprehensive comparative study of the inviscid spatial stability of a parallel compressible mixing layer using various models for the mean flow are reported. The models are: (1) the hyperbolic tangent profile for the mean speed and the Crocco relation for the mean temperature, with the Chapman viscosity-temperature relation and a Prandtl number of one; (2) the Lock profile for the mean speed and the Crocco relation for the mean temperature, with the Chapman viscosity-temperature relation and a Prandtl number of one; and (3) the similarity solution for the coupled velocity and temperature equations using the Sutherland viscosity temperature relation and arbitrary but constant Prandtl number. The purpose was to determine the sensitivity of the stability characteristics of the compressible mixing layer to the assumed thermodynamic properties of the fluid. It is shown that the quantitative features of the stability characteristics are quite similar for all models but that there are quantitative differences resulting from the difference in the thermodynamic models. In particular, it is shown that the stability characteristics are sensitive to the value of the Prandtl number.

Jackson, T. L.↗

DOE OSTI2025

Analytical gradient-based optimization of CALPHAD model parameters

The calibration of CALPHAD (CALculation of PHAse Diagrams) models involves the solution of a very challenging high-dimensional multiobjective optimization problem. Traditional approaches to parameter fitting predominantly rely on gradient-free methods, which while robust, are computationally inefficient and often scale poorly with model complexity. In this work, we introduce and demonstrate a generalizable framework for analytic gradient-based optimization of the parameters of the CALPHAD model enabled by the recently formalized Jansson derivative technique. This method allows for efficient evaluation of gradients of thermodynamic properties at equilibrium with respect to model parameters, even in the presence of arbitrarily complex internal degrees of freedom. Leveraging these semi-analytic gradients, we employ the conjugate gradient (CG) method to optimize thermodynamic model parameters for four binary alloy systems: Cu-Mg, Fe-Ni, Cr-Ni, and Cr-Fe. Across all systems, CG achieves comparable or superior optimality relative to Bayesian ensemble Markov Chain Monte Carlo (MCMC) with improvements in computational efficiency ranging from one to three orders of magnitude. Furthermore, our results establish a new paradigm for CALPHAD assessments in which high fidelity data-rich model calibration becomes tractable using deterministic gradient-informed algorithms.

CALPHAD↗

NASA NTRS1994

The CO/SiO radiative instability in cool star atmospheres revisited

We revisit the formation of radiative instabilities in cool star atmospheres and compare our results with those given by Muchmore, Nuth, & Stencel. We have considered the combined influence of CO and SiO molecules and have computed models for a grid of effective temperatures and geometrical dilution factors for the stellar radiation. Our results are based on the analysis of the energy balance of gas elements with prescribed thermodynamic properties. Our results show that radiative instabilities are most likely primarily caused by CO, whereas SiO is expected to play only a minor role, except when the CO density is reduced compared to Local Thermodynamic Equilibrium (LTE) values or the CO band can be assumed to be optically thick. The onset of radiative instabilities is expected to be strongly modified when dynamic phenomena such as stochastic shocks are present. Our results provide strong evidence that dust formation can most likely occur via a radiative instability alone. Therefore, we present a revised version of the Muchmore et al. dust formation paradigm, which also considers hydrodynamic cooling. The new paradigm is particularly relevant in cases where dust is formed relatively close to the stellar photosphere.

Cuntz, M.↗

NASA NTRS2005

Characterizing the Chemical Stability of High Temperature Materials for Application in Extreme Environments

The chemical stability of high temperature materials must be known for use in the extreme environments of combustion applications. The characterization techniques available at NASA Glenn Research Center vary from fundamental thermodynamic property determination to material durability testing in actual engine environments. In this paper some of the unique techniques and facilities available at NASA Glenn will be reviewed. Multiple cell Knudsen effusion mass spectrometry is used to determine thermodynamic data by sampling gas species formed by reaction or equilibration in a Knudsen cell held in a vacuum. The transpiration technique can also be used to determine thermodynamic data of volatile species but at atmospheric pressures. Thermodynamic data in the Si-O-H(g) system were determined with this technique. Free Jet Sampling Mass Spectrometry can be used to study gas-solid interactions at a pressure of one atmosphere. Volatile Si(OH)4(g) was identified by this mass spectrometry technique. A High Pressure Burner Rig is used to expose high temperature materials in hydrocarbon-fueled combustion environments. Silicon carbide (SiC) volatility rates were measured in the burner rig as a function of total pressure, gas velocity and temperature. Finally, the Research Combustion Lab Rocket Test Cell is used to expose high temperature materials in hydrogen/oxygen rocket engine environments to assess material durability. SiC recession due to rocket engine exposures was measured as a function of oxidant/fuel ratio, temperature, and total pressure. The emphasis of the discussion for all techniques will be placed on experimental factors that must be controlled for accurate acquisition of results and reliable prediction of high temperature material chemical stability.

Opila, Elizabeth↗

DOE OSTI2026

From molecular to macroscopic: predicting liquid–liquid phase equilibria and small-angle scattering of mixtures of organic liquids from atomistic simulation using Kirkwood–Buff theory

Macroscopic phase equilibria between solutions define the functionality of many biological and industrial processes, yet they are challenging to predict due to the inherent complexity of liquids containing large molecules. This work introduces an approach for the purely predictive calculation of such phase equilibria in temperature-composition space from molecular dynamics (MD) simulations at one temperature in the single-phase region. We use an approach developed previously to obtain the entropic and enthalpic contributions to the free energy of mixing from the atomic-scale information given by MD simulations via Kirkwood–Buff theory. This allows us to accurately estimate the free energy of mixing as a function of temperature, and thus obtain liquid–liquid phase equilibria, including liquid–liquid critical points, associated binodal and spinodal lines, and composition fluctuations across a region of temperature and composition. Results for binary malonamide–alkane systems are validated by comparison to a direct experimental probe of the fluctuations: the small angle X-ray scattering intensity near zero wavenumber. The MDKB → Phase method demonstrated here provides a significant improvement in predicting liquid–liquid equilibria and free energy as a function of temperature for our systems of interest compared to conventional thermodynamic models. The accurate performance of this purely predictive approach lies in its preservation of atomistic details when determining thermodynamic properties. Furthermore, its inherent extensibility to multi-component systems will likely make the MDKB → Phase approach a valuable general tool for connecting molecular interactions to macroscopic phase equilibria and for the computational screening of materials for targeted thermodynamic behavior.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1982

Galileo probe forebody flowfield predictions during Jupiter entry

This paper presents forebody flowfield solutions for Jupiter entry conditions where the ablation injection rate is coupled with the surface heating rate. The calculations are made with a time-dependent viscous-shock-layer analysis where the flow is assumed to be in chemical equilibrium. The results obtained demonstrate how variations in various properties influence the calculations and how recent modifications in probe forebody heatshield design influence the heating and mass-loss conditions for Jupiter entry. The heatshield mass-loss rates are shown to decrease when the new radiative and thermodynamic property values are used as well as when the nose bluntness is reduced. Also, the inclusion of a finite surface reflectivity reduces the mass loss whereas spallation increases the mass loss by about 6 percent. Finally, the heating, mass-loss, and flowfield structure characteristics are described for a 335-kg probe as it enters the atmosphere of Jupiter.

Moss, J. N.↗

NASA NTRS1995

Effect of neutron irradiation on the London penetration depth for polycrystalline Bi(1.8)Pb(0.3)Sr2Ca2Cu3O10 superconductor

Magnetization studies of polycrystalline Bi(1.8)Pb(0.3)Sr2Ca2Cu3O10 superconductor, prior to and after neutron irradiation, showed an increase in J(sub c) due to irradiation damage. Analysis of the equilibrium magnetization revealed significant increases in other more fundamental properties. In particular, the London penetration depth increased by approximately 15 percent following irradiation with 8 x 10(exp 16) neutrons/sq cm. Corresponding changes were observed in the upper critical magnetic field H(sub c2). However, the most fundamental thermodynamic property, the superconductive condensation energy F(sub c), was unaffected by the moderate level of neutron-induced damage.

Ossandon, J. G.↗

NASA NTRS1972

Thermodynamic and transport properties of frozen and reacting pH2-oH2 mixtures

Application of experimental state data and spectroscopic term values shows that the thermodynamic and transport properties of reacting pH2-oH2 mixtures are considerably different than those of chemically frozen pH2 at temperatures below 300 R. Calculated H-S data also show that radiation-induced pH2-oH2 equilibration at constant enthalpy produces a temperature drop of at least 28 R, corresponding to an ideal shaft work loss of 15% or more for a turbine operating downstream from the point of conversion. Aside from differences in thermodynamic and transport properties, frozen pH2-oH2 mixtures may differ from pure pH2 on a purely hydrodynamical basis.

Carter, H. G.↗

DOE OSTI2024

Multiscale and Machine Learning Modeling for Process-informed Microstructure Prediction in Additively Manufactured Materials Using MALAMUTE

Advanced Materials and Manufacturing Technologies (AMMT) program under the Department of Energy Office of Nuclear Energy, aims to develop and qualify additively-manufactured materials for nuclear applications. The key challenges to these efforts are the microstructural variabilities observed on the AM products and their impact on the properties and performance of the material in extreme environments. AMMT is using a combination of high-through-put experimental and modeling techniques to accelerate the qualification efforts. Conventionally, in-situ and ex-situ characterizations and testing are performed to correlate different aspects of the AM process to the final product and its performance. However, adopting a trial-and-error approach to experimentally evaluate the vast range of process parameters required to capture the microstructural variabilities is cost-prohibitive. Modeling and simulation provide a comparatively inexpensive way to understand and correlate the microstructural evolution to the processing conditions. The modeling and simulation work-packages within the AMMT program aims to use physics-based and machine learning modeling capabilities to develop a digital twin for AM that can correlate the process conditions to the final product and establish a process-structure-property-performance (PSPP) correlation for AM materials. The melting and subsequent solidification that occurs during the AM process is a complex phenomenon that requires multiscale multiphysics analysis. Idaho National Laboratory’s (INL) Multiphysics Object-Oriented Simulation Environment (MOOSE), specifically the MOOSE Application Library for Advanced Manufacturing UTilitiEs (MALAMUTE) software, provides an ideal platform for developing the multiphysics multiscale model to explore the intricacies of the microstructural evolution during the AM processes within a single framework. Furthermore, given that such full-fidelity simulations can be computationally intensive, reduced order models are necessary to explore the PSPP space for AM materials in an efficient, reliable, and cost-effective way. This work package focuses on understanding the role of process variabilities on the various microstructural characteristics of the AM materials. Microstructures unique to AM materials, such as compositional micro-heterogeneity and dislocation cells, are of particular interest here since they can influence the creep properties and radiation performance. In fiscal year (FY) 24, we significantly advanced upon our work in the last fiscal year, both on physics-based and ML models. The alloy solidification model available in MOOSE has been extended to incorporate the thermodynamic properties and free energy relevant to 316SS. The model demonstrates the Cr segregation that occurs during solidifcation. It is demonstrated that rate of solidification and solute segregation is primarily influence by the cooling rate dictating the level of freezing. This work captures the microstructural variabilities at the subgrain level that are often missing in the part-scale models. With an aim to connect the microstructural evolution model to realistic process conditions, a reduced order model is developed for predicting the thermal conditions around meltpool from high-fidelity process simulations. Furthermore, machine learning approach is used to accelerate the temperature prediction during the AM process. In the following years, MALAMUTE will be used to connect different aspects of the models and quantitatively predict the microstructural evolution. The developed ML-based surrogate model will consider the process conditions as the input to predict the microstructural features in a cost-effective way. The generated microstructures can be used by other work packages under AMMT to evaluate the properties and environmental response of the material at the mesoscale. Thus, this work help identify the key microstructural features at the subgrain level that are significant in property/performance prediction of the AM products. This work will provide inputs to the large-scale process variability models to reevaluate and validate assumptions/simplifications made in the part-scale models. Furthermore, through active learning this work will help identify the data need from both modeling and experimental sides for development of a robust digital twin for AM.

36 MATERIALS SCIENCE↗