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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 NTRSDate not supplied

Uncertainty Quantification of Classical Theories of Dendritic Growth Kinetics Applied to Nickel-Based Alloys

The solidification velocity in a model nickel-alloy single crystal during laser spot melting was recently characterized using synchrotron X-ray imaging. The measured solidification velocity was found to exceed the absolute stability threshold predicted by the Kurz-Giovanola-Trivedi (KGT) model. The discrepancies between the model and experiments motivate the further assessment of accurate material properties. This work quantifies the impact material property uncertainty has on model predictions of the absolute stability threshold velocities. Properties from the literature are reviewed and compared to those calculated using computational thermodynamics to provide uncertainty estimates on input properties to the KGT model. Global sensitivity analysis is used to quantify the influence of each uncertain input property on the predicted threshold velocity. This work supports the understanding of the nickel-alloy solidification during powder bed fusion additive manufacturing and identifies the solidification material properties that are the most important to assess from first-principles computations and experiments.

Computational thermodynamics↗

NASA NTRS2018

Analysis of the Honeywell Uncertified Research Engine (HURE) with Ice Crystal Cloud Ingestion at Simulated Altitudes: Public Version

The Honeywell Uncertified Research Engine (HURE), a research version of a turbofan engine that never entered production, was tested in the NASA Propulsion System Laboratory (PSL), an altitude test facility at the NASA Glenn Research Center. The PSL is a facility that is equipped with water spray bars capable of producing an ice cloud consisting of ice particles, having a controlled particle diameter and concentration in the air flow. In preparation for testing of the HURE, numerical analysis of flow and ice particle thermodynamics was performed on the compression system of the turbofan engine to predict operating conditions that could potentially result in a risk of ice accretion due to ice crystal ingestion. The results of those analyses formed the basis of the test matrix. The goal of the test matrix was to have ice accrete in two regions of the compression system: region one, which consists of the fan-stator through the inlet guide vane (IGV), and region two which is the first stator within the high pressure compressor. The predictive analyses were performed with the mean line compressor flow modeling code (COMDES-MELT) which includes an ice particle model. Together these comprise a one-dimensional icing tool. The HURE engine was tested in PSL with the ice cloud over the range of operating conditions of altitude, ambient temperature, simulated flight Mach number, and fan speed with guidance from the analytical predictions. The engine was fitted with video cameras at strategic locations within the engine compression system flow path where ice was predicted to accrete, in order to visually confirm ice accretion when it occurred. In addition, traditional compressor instrumentation such as total pressure and temperature probes, static pressure taps, and metal temperature thermocouples were installed in targeted areas where the risk of ice accretion was expected. The current research focuses on the analysis of the data that was obtained after testing the HURE engine in PSL with ice crystal ingestion. The computational method was enhanced by computing key parameters through the fan-stator at multiple spanwise locations, in order to increase the fidelity with the current mean-line method. In addition, other sources of heat (non-adiabatic walls) were suspected to be the cause of accretion near the splitter-lip and shroud. Since there were no thermocouples near the splitter, a simple order of magnitude heat transfer model was implemented to estimate the wall temperature. Future analyses will require a higher fidelity thermal analysis of the compression system metal walls to accurately calculate the total heat flux to the ice particle. For many data points analyzed, there were differences between the thermodynamic system model and the measured test data that may partially be responsible for uncertainties with the results of the current analyses.

Turbomachinery↗

NASA NTRS1985

The distribution of compositional classes in the asteroid belt: A cosmochemical fingerprint?

Studies of the physical properties of the asteroids show a nonrandom distribution of types across the belt for asteroid classes E, S, M, F, C, P, and D. The general trend is for asteroids in the inner belt to have higher albedos and stronger mafic silicate absorption features than those asteroids located further out in the belt. One interpretation of this trend is that the asteroids, which occupy the region between the silicate rich terrestrial planets and the volatile rich outer planets, have preserved in their heliocentric compositional distribution a cosmochemical fingerprint of the thermodynamic conditions present in the solar nebula at the time of their formation. This hypothesis predicts that the differences in the spectral properties among the low albedo classes (C, P, F, P, and D) are due to temperature controlled processes which formed carbonaceous opaques. If this is true then the exact composition of the opaque components could, in principle, be used to determine the thermodynamic conditions between the orbits of Mars and Jupiter during the formation of the asteroids.

Gradie, J.↗

NASA NTRS2015

TankSIM: A Cryogenic Tank Performance Prediction Program

Developed for predicting the behavior of cryogenic liquids inside propellant tanks under various environmental and operating conditions. Provides a multi-node analysis of pressurization, ullage venting and thermodynamic venting systems (TVS) pressure control using axial jet or spray bar TVS. Allows user to combine several different phases for predicting the liquid behavior for the entire flight mission timeline or part of it. Is a NASA in-house code, based on FORTRAN 90-95 and Intel Visual FORTRAN compiler, but can be used on any other platform (Unix-Linux, Compaq Visual FORTRAN, etc.). The last Version 7, released on December 2014, included detailed User's Manual. Includes the use of several RefPROP subroutines for calculating fluid properties.

Bolshinskiy, L. G.↗

NASA NTRS2001

Thermodynamic Activity Measurements with Knudsen Cell Mass Spectrometry

Coupling the Knudsen effusion method with mass spectrometry has proven to be one of the most useful experimental techniques for studying the equilibrium between condensed phases and complex vapors. The Knudsen effusion method involves placing a condensed sample in a Knudsen cell, a small "enclosure", that is uniformly heated and held until equilibrium is attained between the condensed and vapor phases. The vapor is continuously sampled by effusion through a small orifice in the cell. A molecular beam is formed from the effusing vapor and directed into a mass spectrometer for identification and pressure measurement of the species in the vapor phase. Knudsen cell mass spectrometry (KCMS) has been used for nearly fifty years now and continues to be a leading technique for obtaining thermodynamic data. Indeed, much of the well-established vapor specie data in the JANAF tables has been obtained from this technique. This is due to the extreme versatility of the technique. All classes of materials can be studied and all constituents of the vapor phase can be measured over a wide range of pressures (approximately 10(exp -4) to 10(exp -11) bar) and temperatures (500-2800 K). The ability to selectively measure different vapor species makes KCMS a very powerful tool for the measurement of component activities in metallic and ceramic solutions. Today several groups are applying KCMS to measure thermodynamic functions in multicomponent metallic and ceramic systems. Thermodynamic functions, especially component activities, are extremely important in the development of CALPHAD (Calculation of Phase Diagrams) type thermodynamic descriptions. These descriptions, in turn, are useful for modeling materials processing and predicting reactions such as oxide formation and fiber/matrix interactions. The leading experimental methods for measuring activities are the Galvanic cell or electro-motive force (EMF) technique and the KCMS technique. Each has specific advantages, depending on material and conditions. The EMF technique is suitable for lower temperature measurements, provided a suitable cell can be constructed. KCMS is useful for higher temperature measurements in a system with volatile components. In this paper, we briefly review the KCMS technique and identify the major experimental issues that must be addressed for precise measurements. These issues include temperature measurements, cell material and cell design and absolute pressure calibration. The resolution of these issues are discussed together with some recent examples of measured thermodynamic data.

Copland, Evan H.↗

NASA NTRS1977

Concepts and methods for describing critical phenomena in fluids

The predictions of theoretical models for a critical-point phase transistion in fluids, namely the classical equation with third-degree critical isotherm, that with fifth-degree critical isotherm, and the lattice gas, are reviewed. The renormalization group theory of critical phenomena and the hypothesis of universality of critical behavior supported by this theory are discussed as well as the nature of gravity effects and how they affect cricital-region experimentation in fluids. The behavior of the thermodynamic properties and the correlation function is formulated in terms of scaling laws. The predictions of these scaling laws and of the hypothesis of universality of critical behavior are compared with experimental data for one-component fluids and it is indicated how the methods can be extended to describe critical phenomena in fluid mixtures.

Sengers, J. V.↗

NASA NTRS2005

Dependence of Ru2O3 Activity on Composition of Silicate Melts: Using Statistical Correlations to Infer Thermodynamic Behavior in the Melt

Understanding variations in activity with composition is an essential step in improving prediction of partition coefficients during magma evolution. Variations in activity with composition are complex and do not generally exhibit ideal behavior relative to a traditional melt-component set. Although deviations from component ideality can be modeled numerically by simply fitting to compositional variables (such as in a regular or subregular solution model), such models have not been particularly successful for describing variations in trace component activities. A better approach might be to try to identify components that do a better job of describing the behavior of the species in the melt. Electrochemical Measurement of Ru2O3 activities: Electrodes were inserted into silicate melt beads of various compositions (Table 1) suspended on Ptwire loops in a 1-atm gas mixing furnace. An electrical potential was imposed between the electrodes, the imposed potential increasing along a step ramp with a pulse imposed on each step (Fig. 1). Current flows between electrodes when electroactive species in the melt are oxidized or reduced at the electrodes. The resulting current was measured at the top and bottom of the voltage pulse, and the difference (the differential current) was plotted against potential. The peak of the resulting curve is related to the activity coefficient for the particular electroactive species (Ru2O3) in the melt [1, 2, 3]. A significant part of the nonideal contribution to activity is due not to intrinsic properties of the component in the melt, but to our ignorance about the state and mixing properties of the component in the melt.

Colson, R. O.↗

NASA NTRS1976

Theoretical prediction of erosive burning characteristics of solid rocket propellant based on burning rate dependence of pressure and initial temperature and its energetic characteristics

New theoretical method for prediction of erosive burning characteristics of solid propellant, using known ballistic and thermodynamic data only, is presented. Method is based on modified Lenoir-Robillard formula, and is applicable for composite and double base propellants, with or without negative erosion effect. Method is confirmed using experimental data of numerous authors.

Jojic, B.↗

NASA NTRS1978

Treatment of cloudiness in regional scale - Numerical weather prediction models

A numerical weather prediction model is considered in which cloud water and precipitation are explicitly predicted as functions of three space dimensions and time. Approximations in the thermodynamic and continuity equations are discussed in detail, as well as the cumulus parameterization and the cloud microphysics parameterization. An example of a real-data forecast indicates that very accurate quantitative precipitation and cloud cover forecasts are possible using initial observations from only the relatively sparse rawinsonde network in the U.S.

Kreitzberg, C. W.↗

NASA NTRS1981

Atomic hydrogen rocket engine

A rocket using atomic hydrogen propellant is discussed. An essential feature of the proposed engine is that the atomic hydrogen fuel is used as it is produced, thus eliminating the necessity of storage. The atomic hydrogen flows into a combustion chamber and recombines, producing high velocity molecular hydrogen which flows out an exhaust port. Standard thermodynamics, kinetic theory and wall recombination cross-sections are used to predict a thrust of approximately 1.4 N for a RF hydrogen flow rate of 4 x 10 to the 22nd/sec. Specific impulses are nominally from 1000 to 2000 sec. It is predicted that thrusts on the order of one Newton and specific impulses of up to 2200 sec are attainable with nominal RF discharge fluxes on the order of 10 to the 22nd atoms/sec; further refinements will probably not alter these predictions by more than a factor of two.

Etters, R. D.↗

NASA NTRS1981

Unpulsed X-rays from pulsars

Preliminary results of several programs to detect thermal X-ray emission from isolated neutron stars are presented. Results of Einstein pulsar surveys indicate that either the majority of supernovas which leave remnants do not produce neutron stars, or the cooling calculations are in need of substantial revision. When appropriate relativistic thermodynamics and updated high energy nuclear physics are included, the new calculations predict significantly lower temperatures for standard neutron star equations of state. X-ray results give strong evidence that five of the seven historical remnants and a large majority of the other remnants of less than 1000 yr do not contain radio pulsars. A survey of known radio pulsars is also presented, which is designed to test the heating mechanisms required by various theories of pulsar emission and neutron star structure, and consists of a survey of all known pulsars within 300 pc.

Helfand, D. J.↗

NASA NTRS1984

Large-scale stationary and turbulent flow over topography

The contributions made to the formation of stationary features of flow over topography by linear and nonlinear dynamics were examined with an integrated quasi-geostrophic model with idealized topographic forcing. The simulation was run out to several months and generated time-averaged values which were compared with those obtained with linear theory. Linear predictions were converted to turbulent features through the addition of stationary, nonlinear thermodynamic and transient vorticity fluxes. The turbulence features matched atmospheric data on energy spectra, the direction and magnitude of energy transfers, and the spatial magnitudes involved. Transient flow transferred the majority of energy absorbed by the upscale flow and, by absorbing energy, reduced the energy of stationary flow while retaining resonance signatures. Instability was a pervasive feature of the topographically forced flow except at high wavenumbers. The results confirm that transient eddies are interactive with both asymmetric and zonal flow and cannot be adequately described by linear theory.

Vallis, G. K.↗

NASA NTRS1989

Analysis of opposed jet hydrogen-air counter flow diffusion flame

A computational simulation of the opposed-jet diffusion flame is performed to study its structure and extinction limits. The present analysis concentrates on the nitrogen-diluted hydrogen-air diffusion flame, which provides the basic information for many vehicle designs such as the aerospace plane for which hydrogen is a candidate as the fuel. The computer program uses the time-marching technique to solve the energy and species equations coupled with the momentum equation solved by the collocation method. The procedure is implemented in two stages. In the first stage, a one-step forward overal chemical reaction is chosen with the gas phase chemical reaction rate determined by comparison with experimental data. In the second stage, a complete chemical reaction mechanism is introduced with detailed thermodynamic and transport property calculations. Comparison between experimental extinction data and theoretical predictions is discussed. The effects of thermal diffusion as well as Lewis number and Prandtl number variations on the diffusion flame are also presented.

Ho, Y. H.↗

NASA NTRS1995

Far-infrared lines from H II regions: Abundance variations in the galaxy

Far-infrared lines of (N III) (57 microns), (O III) (52, 88 microns), (Ne III) (36 microns), and (S III) (19, 33 microns) have been measured in the H II regions G1.13 - 0.11, W31B, G23.95 + 0.15, G25.38 - 0.18, G29.96 - 0.02, W43, W51e, S156, S158, NGC 3576, NGC 3603, and G298.22-0.34. These observations were made with the facility Cryogenic Grating Spectrometer on the Kuiper Airborne Observatory to examine variations in abundances throughout the Galaxy. Previously published observations of G0.095 + 0.012, G333.60 - 0.21, G45.13 + 0.14A, K3-50, and M17 are also discussed. The giant H II region 30 Doradus in the Large Magellanic Cloud (LMC) was observed for comparison. Fluxes for (Ne II) (12.8 microns), (S IV) (10.5 microns), and the radio free-free continuum were collected from the literature for those sources. Electron densities were estimated from FIR line-pair ratios, and ionic abundances were estimated from the FIR line and radio fluxes. The excitation was estimated from the O(2+)/S(2+) ratio. Corrections for unseen ionization stages were calculated with the use of constnat-density H II region models. The validity and range of applicability of such semiempirical ionization correction schemes are discussed. The abundances with respect to hydrogen exhibit gradients with R(sub G) comparable to those previously measured for our Galaxy and for other galaxies. The overall gradients are d (log N/H)/dR = -0.10 +/- 0.02 dex/kpc, d(log Ne/H)/dR = -0.08 +/- 0.02 dex/kpc and d(log S/H)/dR = 0.07 +/- 0.02 dex/kpc. Compared to the Orion Nebula, the intermediate R(sub G) H II regions with 6 is less than R(sub G) is less than 11 kpc have similar or lower S/H and N/O ratios. The N/O ratios in the inner Galaxy are more than twice those observed in the Orion Nebula and intermediate R(sub G) H II regions. In fact, all the abundance ratios are as well or better fitted by a step fit with two levels than by a linear gradient. As has been noted in previous studies, the N/O ratio estimated from infrared observations of the doubly ionized N and O lines in H II regions is larger than the ratio estimated from optical observations of the singly ionized N and O lines. The Ne(2+)/O(2+) ratio is observed to be essentially constant over a wide range of excitation. This contradicts predictions of model H II regions calculated with the use of Local Thermodynamic Equilibrium (LTE) model stellar atmospheres. We conclude that these stellar atmospheres significantly underestimate the actual emergent fluxes for energies greater than 41 eV.

Simpson, Janet P.↗

NASA NTRS2000

Theoretical Study of Indium Compounds of Interest for Organometallic Chemical Vapor Deposition

The structural. electronic and therinochemical properties of indium compounds which are of interest in halide transport and organometallic chemical vapor deposition processes have been studied by ab initio and statistical mechanics methods. The compounds reported include: indium halides and hydrides (InF, InCl, InCl3, InH, InH2, InH3); indium clusters (In2, In3); methylindium, dimethylindium, and their hydrogen derivatives [In(CH3), In(CH3)H, In(CH3)H2, In(CH3)2, In(CH3)2H]; dimethyl-indium dimer [In2(CH3)4], trimethyl-indium [In(CH3)3]; dehydrogenated methyl, dimethyl and trimethylindium [In(CH3)2CH2, In(CH3)CH2, In(CH2)], trimethylindium adducts with ammonia, trimethylamine and hydrazine [(CH3)3In:NH3, (CH3)3In:N(CH3)3, (CH3)3In:N(H2)N(H2)]; dimethylamino-indium and methylimino-indium [In(CH3)2(NH2), In(CH3)(NH)]; indium nitride and indium nitride dimer (InN, In2N2), indium phosphide, arsenide and antimonide ([InP, InAs, InSb). The predicted electronic properties are based on density functional theory calculations; the calculated thermodynamic properties are reported following the format of the JANAF (Joint Army, Navy, NASA, Air Force) Tables. Equilibrium compositions at two temperatures (298 and 1000 K) have been analyzed for groups of competing simultaneous reactions.

Cardelino, B. H.↗

NASA NTRS2010

Propellant Readiness Level: A Methodological Approach to Propellant Characterization

A methodological approach to defining propellant characterization is presented. The method is based on the well-established Technology Readiness Level nomenclature. This approach establishes the Propellant Readiness Level as a metric for ascertaining the readiness of a propellant or a propellant combination by evaluating the following set of propellant characteristics: thermodynamic data, toxicity, applications, combustion data, heat transfer data, material compatibility, analytical prediction modeling, injector/chamber geometry, pressurization, ignition, combustion stability, system storability, qualification testing, and flight capability. The methodology is meant to be applicable to all propellants or propellant combinations; liquid, solid, and gaseous propellants as well as monopropellants and propellant combinations are equally served. The functionality of the proposed approach is tested through the evaluation and comparison of an example set of hydrocarbon fuels.

Bossard, John A.↗

NASA NTRS2016

Improving Power Density of Free-Piston Stirling Engines

Analyses and experiments demonstrate the potential benefits of optimizing piston and displacer motion in a free-piston Stirling Engine. Isothermal analysis shows the theoretical limits of power density improvement due to ideal motion in ideal Stirling engines. More realistic models based on nodal analysis show that ideal piston and displacer waveforms are not optimal, often producing less power than engines that use sinusoidal piston and displacer motion. Constrained optimization using nodal analysis predicts that Stirling engine power density can be increased by as much as 58 percent using optimized higher harmonic piston and displacer motion. An experiment is conducted in which an engine designed for sinusoidal motion is forced to operate with both second and third harmonics, resulting in a piston power increase of as much as 14 percent. Analytical predictions are compared to experimental data and show close agreement with indirect thermodynamic power calculations, but poor agreement with direct electrical power measurements.

aerospace engineering↗