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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 NTRS1988

High speed inlet calculations with real gas effects

A 2-D steady-state Navier-Stokes solver has been upgraded to include the effects of frozen and equilibrium air chemistry for applications to high speed flight vehicles. To provide a computationally economical first order approximation to the high temperature physics, variable thermodynamic data is used for the chemically frozen mode to allow for a variation with temperature of the air specific heats and enthalpy. For calculations involving air in chemical equilibrium, a specially modified version of the NASA Lewis Chemical Equilibrium Code, CEC, is used to compute the chemical composition and resultant thermochemical properties. The upgraded solver is demonstrated by comparing results from calorically perfect (C sub p=constant), thermally perfect (frozen) and equilibrium air calculations for a variety of geometries, and flight Mach numbers.

Coirier, William J.↗
NASA NTRS1988

High speed inlet calculations with real gas effects

A 2-D steady-state Navier-Stokes solver has been upgraded to include the effects of frozen and equilibrium air chemistry for applications to high speed flight vehicles. To provide a computationally economical first order approximation to the high temperature physics, variable thermodynamic data is used for the chemically frozen mode to allow for a variation with temperature of the air specific heats and enthalpy. For calculations involving air in chemical equilibrium, a specially modified version of the NASA Lewis Chemical Equilibrium Code, CEC, is used to compute the chemical composition and resultant thermochemical properties. The upgraded solver is demonstrated by comparing results from calorically perfect (C sub p=constant), thermally perfect (frozen) and equilibrium air calculations for a variety of geometries, and flight Mach numbers.

Coirier, William J.↗
DOE OSTI2024

Pressure induced modification of electronic and magnetic properties of MnCrNbAl and MnCrTaAl

Spin-gapless semiconductor (SGS) is a new class of material that has been studied recently for potential applications in spintronics. This material behaves as an insulator for one spin channel, and as a gapless semiconductor for the opposite spin. In this work, we present results of a computational study of two quaternary Heusler alloys, MnCrNbAl and MnCrTaAl that have been recently reported to exhibit spin-gapless semiconducting electronic structure. In particular, using density functional calculations we analyze the effect of external pressure on electronic and magnetic properties of these compounds. It is shown that while these two alloys exhibit nearly SGS behavior at optimal lattice constants and at negative pressure (expansion), they are half-metals at equilibrium, and magnetic semiconductors at larger lattice constant. At the same time, reduction of the unit cell volume has a detrimental effect on electronic properties of these materials, by modifying the exchange splitting of their electronic structure and ultimately destroying their half-metallic/semiconducting behavior. Thus, our results indicate that both MnCrNbAl and MnCrTaAl may be attractive for practical device applications in spin-based electronics, but a potential compression of the unit cell volume (e.g. in thin-film applications) should be avoided.

Materials Science↗
DOE OSTI2024

Semi-empirical model for Henry’s law constant of noble gases in molten salts

Henry’s law constant, which describes the proportionality of dissolved gas to partial pressure of free gas in liquid–gas equilibrium systems, can also be applied to mass transport applications. In this work, we investigated an approach for determining the solubility of noble gases in a molten salt liquid utilizing the equilibrium concept of Henry’s gas constant. Henry’s gas constant is described as a mathematical function dependent on the van der Waals radius of the noble gas and the temperature of the molten salt. The alteration in Gibbs free energy encompasses contributions from both surface and volume energies. Enthalpy and entropy are deduced from these surface and volume energies in the Gibbs free energy formulation. A comparative analysis was conducted between the conventional method and our proposed model. Moreover, useful chemical properties can be determined from examination of surface and volume energies. Our findings provide an accurate and general theory of Gibbs free energy that can be validated experimentally based on the model proposed herein. This work unifies the prediction of Henry gas constant and subsequently the entropy and enthalpy calculation for noble gases in a molten salt solution to a single functional form using van der Waals radius of the gas and temperature of the system. This functional form is then used to perform a multiple regression method to find two parameters corresponding to the surface energy and volume energy. These two parameters are consistent between all combinations of noble gas and molten salt.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1992

Interrelationships between mixing ratios of long-lived stratospheric constituents

Relationships between the simultaneously measured mixing ratios of certain stratospheric constituents that are sometimes linear are argued to be expected for species of sufficiently long lifetime. Species whose local lifetimes are longer than quasi-horizontal-transport time scales are in climatological slope equilibrium, i.e., they share surfaces of constant mixing ratio, and a scatter plot of the mixing ratio of one versus that of the other collapses to a compact curve whose slope at any point is the ratio of the net global fluxes of the two species through the corresponding surface of constant mixing ratio. Species whose local lifetimes are greater than vertical transport time scales are in gradient equilibrium and their mixing ratios display a linear relationship. These statements are illustrated using results from a 2D chemistry-transport model.

Plumb, R. A.↗
NASA NTRS1993

Equilibrium models of mass distribution and collisional lifetimes of asteroids

An understanding of the steady state distribution expected in the present day asteroid belt is important to our understanding of the collisional evolution of the asteroids and their physical properties. We have extended earlier work to show that, in the absence of gravity, a simple power law distribution as a function of mass with constant exponent will give an equilibrium distribution of asteroids for all bodies much smaller than the largest asteroids. This result holds for realistic fragmentation mechanisms and is independent of the physical properties of the asteroids. Inclusion of the effects of gravity on disruption and fragmentation of asteroids precludes an analytic solution to this problem, and rules out a simple power law distribution. We are currently calculating numerical solutions in order to determine the expected steady state mass distribution in the asteroid belt.

Williams, David R.↗
NASA NTRS1972

Space-charge dynamics of liquids.

The propagation and instability characteristics of small-signal electro-fluid-mechanical space-charge and polarization waves in nonhomogeneous fluids are developed. Stratified equilibrium configurations with fluid properties and space-charge density constant within planar, cylindrical, and spherical surfaces, are emphasized. Equilibrium electric fields due both to charges in the fluid and to externally imposed potentials are normal to these surfaces. The liquid is modeled as incompressible, inviscid, and perfectly insulating, with domains of sufficiently high frequency or growth rate to validate the last assumption defined in terms of electrical conductivity or mobility. A general set of relations for perturbation field and flow variables on the perturbed surfaces of fluid layers having constant properties and space charge are derived in each of the configurations.

Zahn, M.↗
NASA NTRS1993

Obliquity variation in a Mars climate evolution model

The existence of layered terrain in both polar regions of Mars is strong evidence supporting a cyclic variation in climate. It has been suggested that periods of net deposition have alternated with periods of net erosion in creating the layered structure that is seen today. The cause for this cyclic climatic behavior is variation in the annually averaged latitudinal distribution of solar insolation in response to obliquity cycles. For Mars, obliquity variation leads to major climatological excursion due to the condensation and sublimation of the major atmospheric constituent, CO2. The atmosphere will collapse into the polar caps, or existing caps will rapidly sublimate into the atmosphere, dependent upon the polar surface heat balance and the direction of the change in obliquity. It has been argued that variations in the obliquity of Mars cause substantial departures from the current climatological values of the surface pressure and the amount of CO2 stored in both the planetary regolith and polar caps. In this new work we have modified the Haberle et al. model to incorporate variable obliquity by allowing the polar and equatorial insolation to become functions of obliquity, which we assume to vary sinusoidally in time. As obliquity varies in the model, there can be discontinuities in the time evolution of the model equilibrium values for surface pressure, regolith, and polar cap storage. The time constant, tau r, for the regolith to find equilibrium with the climate is estimated--depending on the depth, thermal conductivity, and porosity of the regolith--between 10(exp 4) and 10(exp 6) yr. Thus, using 2000-yr timesteps to move smoothly through the 0.1250 m.y. obliquity cycles, we have an atmosphere/regolith system that cannot be assumed in equilibrium. We have dealt with this problem by limiting the rate at which CO2, can move between the atmosphere and regolith, mimicking the diffusive nature and effects of the temperature and pressure waves, by setting the time rate of change of regolith storage proportional to the difference between equilibrium storage and current storage.

Tyler, D.↗
DOE OSTI2021

Probing the thermodynamics and kinetics of ethylene carbonate reduction at the electrode–electrolyte interface with molecular simulations

Understanding the formation of the solid-electrolyte interphase (SEI) in lithium-ion batteries (LIBs) is an ongoing area of research due to its high degree of complexity and the difficulties encountered by experimental studies. Herein, we investigate the initial stage of SEI growth, the reduction reaction of ethylene carbonate (EC), from both a thermodynamic and kinetic approach with theory and molecular simulation. We employed both the potential distribution theorem (PDT) and the SMD implicit solvent model to EC solvation for the estimation of reduction potentials of Li$^+$, EC, and Li$^+$-solvating EC (s-EC), as well as reduction rate constants of EC and s-EC. We find that solvation effects greatly influence these quantities of interest, particularly the Li$^+$/Li reference electrode potential in EC solvent. Further, we also compute the inner- and outer-sphere reorganization energies for both EC and s-EC at the interface of liquid EC and a hydroxyl-terminated graphite surface, where total reorganization energies are predicted to be 76.6 and 88.9 kcal/mol, respectively. With the computed reorganization energies, we estimate reduction rate constants across a range of overpotentials and show that EC has a larger electron transfer rate constant than s-EC at equilibrium, despite s-EC being more thermodynamically favorable. Furthermore, this manuscript demonstrates how ion solvation effects largely govern the prediction of reduction potentials and electron transfer rate constants at the electrode-electrolyte interface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Electrochemical Study of OH - in Molten MgCl 2 -NaCl-KCl Salts

Here the present study determines the equilibrium concentration of OH- in molten MgCl 2 -NaCl-KCl salts and measures the kinetic properties data of OH- (diffusion coefficient, exchange current density, charge transfer coefficient, limiting current density, and standard rate constant) accordingly at different temperatures. The equilibrium concentration of OH- descends as the temperature increases, which ranges from 4.11 to 2.84 × 10 -6 mol cm -3 in the temperature range of 600 °C–800 °C. The diffusion coefficient follows Arrhenius law with a value between 2.46 and 4.48 × 10 -4 cm 2 s -1 . The exchange and limit current densities, and standard rate constant increase with temperature. The calculated standard rate constant κ 0 follows Arrhenius law, which is in the range from 1.23 to 2.50 × 10 -4 cm s -1 . The measured charge transfer coefficient is independent of temperature, which validates the present measurements.

14 SOLAR ENERGY↗
NASA NTRS1971

Calculated lamellar binding. I

Van der Walls bound lamellar solids interlayer binding energy computational model, discussing talc and pyrophyllite equilibrium stacking arrangements and force constants

Phillips, J. M.↗
NASA NTRS1975

A study of reacting free and ducted hydrogen/air jets

The mixing and reaction of a supersonic jet of hydrogen in coaxial free and ducted high temperature test gases were investigated. The importance of chemical kinetics on computed results, and the utilization of free-jet theoretical approaches to compute enclosed flow fields were studied. Measured pitot pressure profiles were correlated by use of a parabolic mixing analysis employing an eddy viscosity model. All computations, including free, ducted, reacting, and nonreacting cases, use the same value of the empirical constant in the viscosity model. Equilibrium and finite rate chemistry models were utilized. The finite rate assumption allowed prediction of observed ignition delay, but the equilibrium model gave the best correlations downstream from the ignition location. Ducted calculations were made with finite rate chemistry; correlations were, in general, as good as the free-jet results until problems with the boundary conditions were encountered.

Beach, H. L., Jr.↗
NASA NTRS1976

High-beta turbulence in two-dimensional magnetohydrodynamics

Equations of ideal magnetohydrodynamics are used to study incompressible turbulent flows in a specified geometry where all the field quantities vary with only two spatial dimensions. The procedures adopted are basically those of Kraichnan (1967), in which classical equilibrium ensembles are built around constants of the motion identified from the Fourier-transformed equations of motion. Once the constants of the motion are identified, the statistical formulation of the problem is presented in a phase space whose coordinates are the real and imaginary parts of the Fourier coefficients. Canonical ensembles are constructed in this phase space by classical arguments. The theory developed permits isolation of some qualitatively new gross physical effects which have so far not been calculated. One of the more novel physical effects is the appearance of macroscopic structures involving long-wavelength, self-generated, magnetic fields for a wide range of initial parameters.

Fyfe, D.↗
NASA NTRS1994

Venus climate stability and volcanic resurfacing rates

The climate of Venus is to a large degree controlled by the radiative properties of its massive atmosphere. In addition, outgassing due to volcanic activity, exospheric escape processes, and surface/atmosphere interactions may all be important in moderating the abundances of atmospheric CO2 and other volatiles. We have developed an evolutionary climate model for Venus using a systems approach that emphasizes feedbacks between elements in the climate system. Modules for atmospheric radiative transfer, surface/atmosphere interactions, tropospheric chemistry, and exospheric escape processes have so far been developed. Climate feedback loops result from interconnections between modules, in the form of the environmental parameters pressure, temperature, and atmospheric mixing ratios. The radiative transfer module has been implemented by using Rosseland mean opacities in a one dimensional grey radiative-convective model. The model has been solved for the static (time independent) case to determine climate equilibrium points. The dynamics of the model have also been explored by employing reaction/diffusion kinetics for possible surface atmosphere heterogeneous reactions over geologic timescales. It was found that under current conditions, the model predicts that the climate of Venus is at or near an unstable equilibrium point. The effects of constant rate volcanism and corresponding exsolution of volatiles on the stability of the climate model were also explored.

Bullock, M. A.↗
NASA NTRS1995

The transition regions of Capella

We have used the Goddard High Resolution Spectrometer (GHRS) to observe the spectoscopic binary system Capella (G8 III + G1 III). Exposures with the G140L, G140M, G160M, G200M, and echelle gratings provide emission line profiles with unprecedented signal-to-noise and spectral resolving power (lambda/Delta-lambda) up to 92,000. Multi-Gaussin fits to the line profiles show that the hotter star contributes 60%-70% of the total flux in the chromospheric O I and Mg II resonance lines, but about 90% of the flux in the Si III, Si IV, and C IV lines formed in the transition region at T less than or = 10(exp 5) K. We find clear evidence that the emission lines from the hotter star are systemtically redshifted relative to the photosphere with Doppler shifts of 5 +/- 1 km/s for the +9 +/- 3 km/s in the chromospheric Mg II and O I lines, respectively, increasing to +24 +/- 5 km/s for the transition region Si IV 1393.8A line. The multi-Gaussian fits to permitted transition region lines of SI III, Si IV, C IV, and N V indicate the presence of three components: moderately broad lines formed in the transition region of the hotter star (component H), narrow lines formed in the transition region of the cooler star (component C), and very broad lines that we think are formed in microflares on the hotter star (component B). The He II 1640.4 A feature has an broad profile, which indicates that it is formed by collisional excitation primarily from the hotter star, and a weak narrow component that we interpret as due to radiative recombination on the cooler star. We observed spin-forbidden emission lines of C III), O III), Si III), O IV), O V), and S IV) that are sensitive to electron density. Fainter members of the O IV) multiplet and all of the S IV) lines have never before been seen in any star than the Sun. We determine electron densities in the transition regions of the Capella stars using lines ratios of O IV) lines and emission measure analysis. The emission measures are self-consistent only when the fluxes from each emitting component are considered separately. In particular, the transition region abundance distributions appear to be different on the two stars, and the spin-forbidden lines were not detected in the B component. The emission measures for component H (the G1 star) are consistent with a constant electron pressure (or hydrostatic equilibrium) transition region with P(sub e) = 10(exp 15 + 0.1)/cu cm K and possibly solar 'coronal' abundances.

Linsky, Jeffrey L.↗
NASA NTRS1995

Accurate ab Initio Quartic Force Fields, Vibrational Frequencies, and Heats of Formation for FCN, FNC, ClCN, and ClNC

The XCN and XNC (X = F, Cl) isomers have been investigated using the CCSD(T) method in conjunction with correlation consistent basis sets. Equilibrium geometries, harmonic frequencies, anharmonic constants, fundamental frequencies, and heats of formation have been evaluated. Agreement with experiment for the fundamental frequencies is very good, even for nu(sub 2), for CICN, which is subject to a strong Fermi resonance with 2nu(sub 3). It is also shown that a second-order perturbation theory approach to solving the nuclear Schroedinger equation gives results in excellent agreement with essentially exact variational calculations. This is true even for nu(sub 2) of ClCN, provided that near-singular terms are eliminated from the perturbation theory formulas and the appropriate Fermi interaction energy matrix is then diagonalized. A band at 615/cm, tentatively assigned as the Cl-N stretch in ClNC in matrix isolation experiments, is shown not to be due to ClNC. Accurate atomization energies are determined and are used to evaluate accurate heats of formation (3.1 +/- 1.5, 33.2 +/- 1.5, 72.6 +/- 1.5, and 75.9 +/- 1.5 kcal/mol for FCN, ClCN, FNC, and ClNC, respectively). It is expected that the theoretical heats of formation for FCN, FNC, and ClNC are the most accurate available.

Lee, Timothy J.↗
NASA NTRS2000

Significant Features Found in Simulated Tropical Climates Using a Cloud Resolving Model

Cloud resolving model (CRM) has widely been used in recent years for simulations involving studies of radiative-convective systems and their role in determining the tropical regional climate. The growing popularity of CRMs usage can be credited for their inclusion of crucial and realistic features such like explicit cloud-scale dynamics, sophisticated microphysical processes, and explicit radiative-convective interaction. For example, by using a two-dimensional cloud model with radiative-convective interaction process, found a QBO-like (quasibiennial oscillation) oscillation of mean zonal wind that affected the convective system. Accordingly, the model-generated rain band corresponding to convective activity propagated in the direction of the low-level zonal mean winds; however, the precipitation became "localized" (limited within a small portion of the domain) as zonal mean winds were removed. Two other CRM simulations by S94 and Grabowski et al. (1996, hereafter G96), respectively that produced distinctive quasi-equilibrium ("climate") states on both tropical water and energy, i.e., a cold/dry state in S94 and a warm/wet state in G96, have later been investigated by T99. They found that the pattern of the imposed large-scale horizontal wind and the magnitude of the imposed surface fluxes were the two crucial mechanisms in determining the tropical climate states. The warm/wet climate was found associated with prescribed strong surface winds, or with maintained strong vertical wind shears that well-organized convective systems prevailed. On the other hand, the cold/dry climate was produced due to imposed weak surface winds and weak wind shears throughout a vertically mixing process by convection. In this study, considered as a sequel of T99, the model simulations to be presented are generally similar to those of T99 (where a detailed model setup can be found), except for a more detailed discussion along with few more simulated experiments. There are twelve major experiments chosen for presentations that are introduced in section two. Several significant feature analyses regarding the rainfall properties, CAPE (Convective Available Potential Energy), cloud-scale eddies, the stability issue, the convective system propagation, relative humidity, and the effect on the quasi-equilibrium state by the imposed constant. radiation or constant surface fluxes, and etc. will be presented in the meeting. However, only three of the subjects are discussed in section three. A brief summary is concluded in the end section.

Shie, C.-L.↗