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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
NASA NTRS1993

Combustion chamber analysis code

A three-dimensional, time dependent, Favre averaged, finite volume Navier-Stokes code has been developed to model compressible and incompressible flows (with and without chemical reactions) in liquid rocket engines. The code has a non-staggered formulation with generalized body-fitted-coordinates (BFC) capability. Higher order differencing methodologies such as MUSCL and Osher-Chakravarthy schemes are available. Turbulent flows can be modeled using any of the five turbulent models present in the code. A two-phase, two-liquid, Lagrangian spray model has been incorporated into the code. Chemical equilibrium and finite rate reaction models are available to model chemically reacting flows. The discrete ordinate method is used to model effects of thermal radiation. The code has been validated extensively against benchmark experimental data and has been applied to model flows in several propulsion system components of the SSME and the STME.

Przekwas, A. J.↗
DOE OSTI2025

Autonomous Changes in Polymer Materials Driven by Chemical Fuels

Time-dependent properties in polymer materials can be achieved through coupling to out-of-equilibrium chemical fuel reactions that mimic biological processes. Through transient changes in bonding in polymers, transient gelation, changes in mechanical stiffness, swelling, self-healing, or self-assembly can be achieved. Recent advances in these categories are discussed. These out-of-equilibrium behaviors enable applications ranging from smart adhesives to actuators for soft robotics. However, challenges remain, including waste accumulation, bio-compatibility, and achieving functionally useful performance. Addressing these issues is essential for advancing the practical use of chemically driven polymer materials and unlocking their full potential for future technologies.

36 MATERIALS SCIENCE↗
NASA NTRS1988

The computation of radiation from nonequilibrium hypersonic flows

The results of the solution of the equations that describe a hypersonic ionized flow about an elliptically blunted cone are presented. The flow conditions correspond to those of the proposed Aeroassist Flight Experiment (AFE) vehicle at altitudes between the perigee at 78 km and the approximate limit of the continuum regime at 90 km. For the free-stream velocities of interest, about 9 km/sec, the flowfield is out of thermo-chemical equilibrium, electronically excited, ionized and radiating. The gas consists of eight-chemical species including free electrons. The thermal state of the gas is modeled with a translational-rotational temperature, four vibrational temperatures for the diatomic species and an electron-electronic temperature. The electronic excitation of molecules is included. The nonequilibrium air radiation from each fluid element is computed and the radiative heat flux at the body surface is determined. The stagnation point radiative heating result agrees with previous calculations.

Candler, Graham↗
DOE OSTI2020

Mix and match—a versatile equilibrium approach for hybrid colloidal synthesis

Colloidal synthesis is a powerful bottom-up approach for programmed self-assembly which holds promise for both research and industry. While diverse, each synthetic process is typically restricted to a specific chemistry. Many applications however require composite materials, whereas a chemical equilibrium can typically only match one material but not the other. Here, a scalable general approach is presented, alleviating the dependency on a specific chemical reaction, by resorting to a mechanical equilibrium; an isopycnic density-gradient-step is tailored to form clusters with prescribed composition. Valence control is demonstrated, making dimers, trimers, and tetramers with purity as high as 96%. The measured kinetics shows a scaleable throughput. The density gradient step plays a dual role of both filtering out undesired products and concentrating the target structures. The “Mix-and-Match” approach is general, and applies to a broad range of colloidal matter: diverse material compositions (plastics, glasses, and emulsions); a range of colloidal interactions (van der Waals, Coulomb, and DNA hybridization); and a spectrum of sizes (nanoscale to multiple micrometers). Lastly, the strength of the method is displayed by producing a monodisperse suspension from a highly polydisperse emulsion. The ability to combine colloids into architectures of hybrid materials has applications in pharmaceuticals, cosmetics, and photonics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1989

Transition in hypersonic boundary layers

Linear stability theory for hypersonic boundary layers is presented. The theory is used to study the effects of real gas (under the assumption of local chemical equilibrium) and small nose bluntness on hypersonic boundary layer stability. It is found that chemical reactions have a stabilizing effect on the first mode instability and a destabilizing effect on the second mode instability in hypersonic boundary layers. There is also a tendency for the second-mode instability to shift to lower frequencies. The effect of small nose bluntness is found to be stabilizing.

Malik, Mujeeb R.↗
NASA NTRS2002

NASA Glenn Coefficients for Calculating Thermodynamic Properties of Individual Species

This report documents the library of thermodynamic data used with the NASA Glenn computer program CEA (Chemical Equilibrium with Applications). This library, containing data for over 2000 solid, liquid, and gaseous chemical species for temperatures ranging from 200 to 20,000 K, is available for use with other computer codes as well. The data are expressed as least-squares coefficients to a seven-term functional form for C((sup o)(sub p)) (T) / R with integration constants for H (sup o) (T) / RT and S(sup o) (T) / R. The NASA Glenn computer program PAC (Properties and Coefficients) was used to calculate thermodynamic functions and to generate the least-squares coefficients. PAC input was taken from a variety of sources. A complete listing of the database is given along with a summary of thermodynamic properties at 0 and 298.15 K.

Bonnie J McBride↗
NASA NTRS1994

Carbonate-sulfate volcanism on Venus?

Venusian canali, outflow channels, and associated volcanic deposits resemble fluvial landforms more than they resmeble volcanic features on Earth and Mars. Some canali have meandering habits and features indicative of channel migration that are very similar to meandering river channels and flood plains on Earth, venusian outflow channels closely resemble water-carved outflow channels on Mars and the Channeled Scabland in Washington, collapsed terrains at the sources of some venusian channels resemble chaotic terrains at the sources of martian outflow channels, venusian lava deltas are similar to bird's-foot deltas such as the Mississippi delta, and venusian valley networks indicate sapping. We have developed an alternative possibility that the lava had a water-like rheology and a melting point slightly greater than Venus' surface temperature, thus accounting for the unusual behavior of the lava. Unlike silicate lavas, some carbonatites (including carbonate-sulfate-rich liquids) have these properties; thus they can flow great distances while retaining a high fluidity, significant mechanical erosiveness, and substantial capacity to transport and deposit sediment. Venusian geochemistry and petrology are consistent with extensive eruptions of carbonatite lavas, which could have crustal and/or mantle origins. Venus' atmosphere (especially CO2, HCl, and HF abundances) and rocks may be in local chemical equilibrium, which suggests that the upper crust contains large amounts of calcite, anhydrite, and other salts. Chemical analyses indicate, according to some models, that Venusian rocks may contain 4-19% calcite and anhydrite. Mixtures of crustal salts could melt at temperatures a few tens to a few hundred Kelvins higher than Venus' surface temperature; hence, melting may be induced by modest endogenetic or impact heating. Salts may have many of the same geologic roles on Venus as water and ice have on Mars. A molten salt (carbonatite) 'aquifer' may exist beneath a few hundred meters to several kilometers of solidified salt-rich 'permafrost.' Many geologic features can be explained by carbonatite magmatism: (1) impact melting of crustal salts can explain crater outflows, (2) small, sustained eruptions from molten salt aquifers can explain sapping valleys, (3) large, sustained eruptions may explain canali and their flood plans, and (4) catastrophic outbursts amy have formed outflow channels and chaotic terrain. Landforms created by carbonate-rich lavas would be thermally stable on Venus' surface, though some minerals may weather to other solid substances.

Kargel, Jeffrey S.↗
DOE OSTI2022

Understanding the chemical bonding of ground and excited states of HfO and HfB with correlated wavefunction theory and density functional approximations

Knowledge of the chemical bonding of HfO and HfB ground and low-lying electronic states provides essential insights into a range of catalysts and materials that contain Hf–O or Hf–B moieties. Here, we carry out high-level multi-reference configuration interaction theory and coupled cluster quantum chemical calculations on these systems. We compute full potential energy curves, excitation energies, ionization energies, electronic configurations, and spectroscopic parameters with large quadruple-ζ and quintuple-ζ quality correlation consistent basis sets. We also investigate equilibrium chemical bonding patterns and effects of correlating core electrons on property predictions. Differences in the ground state electron configuration of HfB(X 4 Σ - ) and HfO(X 1 Σ + ) lead to a significantly stronger bond in HfO than HfB, as judged by both dissociation energies and equilibrium bond distances. We extend our analysis to the chemical bonding patterns of the isovalent HfX (X = O, S, Se, Te, and Po) series and observe similar trends. We also note a linear trend between the decreasing value of the dissociation energy (D e ) from HfO to HfPo and the singlet–triplet energy gap (ΔE S–T ) of the molecule. Finally, we compare these benchmark results to those obtained using density functional theory (DFT) with 23 exchange–correlation functionals spanning multiple rungs of “Jacob’s ladder.” When comparing DFT errors to coupled cluster reference values on dissociation energies, excitation energies, and ionization energies of HfB and HfO, we observe semi-local generalized gradient approximations to significantly outperform more complex and high-cost functionals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1977

Thermodynamic properties of gaseous fluorocarbons and isentropic equilibrium expansions of two binary mixtures of fluorocarbons and argon

Equations and computer code are given for the thermodynamic properties of gaseous fluorocarbons in chemical equilibrium. In addition, isentropic equilibrium expansions of two binary mixtures of fluorocarbons and argon are included. The computer code calculates the equilibrium thermodynamic properties and, in some cases, the transport properties for the following fluorocarbons: CCl2F, CCl2F2, CBrF3, CF4, CHCl2F, CHF3, CCL2F-CCl2F, CCLF2-CClF2, CF3-CF3, and C4F8. Equilibrium thermodynamic properties are tabulated for six of the fluorocarbons(CCl3F, CCL2F2, CBrF3, CF4, CF3-CF3, and C4F8) and pressure-enthalpy diagrams are presented for CBrF3.

Talcott, N. A., Jr.↗
NASA NTRS1996

The Parent Magmas of the Cumulate Eucrites: A Mass Balance Approach

The cumulate eucrite meteorites are gabbros that are related to the eucrite basalt meteorites. The eucrite basalts are relatively primitive (nearly flat REE patterns with La approx. 8-30 x CI), but the parent magmas of the cumulate eucrites have been inferred as extremely evolved (La to greater than 100 x CI). This inference has been based on mineral/magma partitioning, and on mass balance considering the cumulate eucrites as adcumulates of plagioclase + pigeonite only; both approaches have been criticized as inappropriate. Here, mass balance including magma + equilibrium pigeonite + equilibrium plagiociase is used to test a simple model for the cumulate eucrites: that they formed from known eucritic magma types, that they consisted only of magma + crystals in chemical equilibrium with the magma, and that they were closed to chemical exchange after the accumulation of crystals. This model is tested for major and Rare Earth Elements (REE). The cumulate eucrites Serra de Mage and Moore County are consistent, in both REE and major elements, with formation by this simple model from a eucrite magma with a composition similar to the Nuevo Laredo meteorite: Serra de Mage as 14% magma, 47.5% pigeonite, and 38.5% plagioclase; Moore County as 35% magma, 37.5% pigeonite, and 27.5% plagioclase. These results are insensitive to the choice of mineral/magma partition coefficients. Results for the Moama cumulate eucrite are strongly dependent on choice of partition coefficients; for one reasonable choice, Moama's composition can be modeled as 4% Nuevo Laredo magma, 60% pigeonite, and 36% plagioclase. Selection of parent magma composition relies heavily on major elements; the REE cannot uniquely indicate a parent magma among the eucrite basalts. The major element composition of Y-791195 can be fit adequately as a simple cumulate from any basaltic eucrite composition. However, Y-791195 has LREE abundances and La/Lu too low to be accommodated within the model using any basaltic eucrite composition and any reasonable partition coefficients. Postcumulus loss of incompatible elements seems possible. It is intriguing that Serra de Mage, Moore County, and Moama are consistent with the same parental magma; could they be from the same igneous body on the eucrite parent asteroid (4 Vesta)?

Treiman, Allan H.↗
NASA NTRS1988

Computations of ideal and real gas high altitude plume flows

In the present work, complete flow fields around generic space vehicles in supersonic and hypersonic flight regimes are studied numerically. Numerical simulation is performed with a flux-split, time asymptotic viscous flow solver that incorporates a generalized equilibrium chemistry model. Solutions to generic problems at various altitude and flight conditions show the complexity of the flow, the equilibrium chemical dissociation and its effect on the overall flow field. Viscous ideal gas solutions are compared against equilibrium gas solutions to illustrate the effect of equilibrium chemistry. Improved solution accuracy is achieved through adaptive grid refinement.

Feiereisen, William J.↗
NASA NTRS1990

H2/O2 three-body rates at high temperatures

The extraction of thrust from air breathing hypersonic propulsion systems is critically dependent on the degree to which chemical equilibrium is reached in the combustion process. In the combustion of H2/Air mixtures, slow three-body chemical reactions involving H-atoms, O-atoms, and the OH radical play an important role in energy extraction. A first-generation high temperature and pressure flash-photolysis/laser-induced fluorescence reactor was designed and constructed to measure these important three-body rates. The system employs a high power excimer laser to produce these radicals via the photolysis of stable precursors. A novel two-photon laser-induced fluorescence technique is employed to detect H-atoms without optical thickness or O2 absorption problems. To demonstrate the feasibility of the technique the apparatus in the program is designed to perform preliminary measurements on the H + O2 + M reaction at temperatures from 300 to 835 K.

Marinelli, William J.↗
NASA NTRS1990

A signature of auroral precipitation in the nightside ionosphere of Venus

It is shown that the densities of mass-28 ions measured by the Pioneer Venus Orbiter ion mass spectrometer (OIMS) on the nightside of Venus are highly variable and show little correlation with the values of the O(+) densities. The total production rates of mass-28 ions in the chemical equilibrium region are determined and it is found that this production rate cannot be explained by known chemical production reactions. It is proposed that the 'excess' production is due to precipitation of electrons into the nightside thermosphere.

Fox, J. L.↗
NASA NTRS1989

Three dimensional PNS solutions of hypersonic internal flows with equilibrium chemistry

An implicit procedure for solving parabolized Navier-Stokes equations under the assumption of a general equation of state for a gas in chemical equilibrium is given. A general and consistent approach for the evaluation of Jacobian matrices in the implicit operator avoids the use of unnecessary auxiliary quantities and approximations, and leads to a simple expression. Applications to two- and three-dimensional flow problems show efficiency in computer time and economy in storage.

Liou, May-Fun↗
NASA NTRS1992

Self-diffusion of magnesium in spinel and in equilibrium melts - Constraints on flash heating of silicates

An isotopic tracer is used to measure Mg self-diffusion in spinel and coexisting melt at bulk chemical equilibrium. The diffusion coefficients were calculated from the measured isotope profiles using a model that includes the complementary diffusion of Mg-24, Mg-25, and Mg-26 in both phases with the constraint that the Mg content of each phase is constant. The activation energy and preexponential factor for Mg self-diffusion in spinel are, respectively, 384 +/- 7 kJ and 74.6 +/- 1.1 sq cm/s. These data indicate Mg diffusion in spinel is much slower than previous estimates. The activation energy for Mg self-diffusion in coexisting melt is 343 +/- 25 kJ and the preexponential factor is 7791.9 +/- 1.3 sq cm/s. These results are used to evaluate cooling rates of plagioclase-olivine inclusions (POIs) in the Allende meteorite. Given a maximum melting temperature for POIs of about 1500 C, these results show that a 1-micron radius spinel would equilibrate isotopically with a melt within about 60 min.

Sheng, Y. J.↗
NASA NTRS2003

A Computational Method for Determining the Equilibrium Composition and Product Temperature in a LH2/LOX Combustor

In what follows, the model used for combustion of liquid hydrogen (LH2) with liquid oxygen (LOX) using chemical equilibrium assumption, and the novel computational method developed for determining the equilibrium composition and temperature of the combustion products by application of the first and second laws of thermodynamics will be described. The modular FORTRAN code developed as a subroutine that can be incorporated into any flow network code with little effort has been successfully implemented in GFSSP as the preliminary runs indicate. The code provides capability of modeling the heat transfer rate to the coolants for parametric analysis in system design.

Sozen, Mehmet↗
NASA NTRS1988

Dehydration kinetics of shocked serpentine

Experimental rates of dehydration of shocked and unshocked serpentine were determined using a differential scanning calorimetric technique. Dehydration rates in shocked serpentine are enhanced by orders of magnitude over corresponding rates in unshocked material, even though the impact experiments were carried out under conditions that inhibited direct impact-induced devolatilization. Extrapolation to temperatures of the Martian surface indicates that dehydration of shocked material would occur 20 to 30 orders of magnitude more rapidly than for unshocked serpentine. The results indicate that impacted planetary surfaces and associated atmospheres would reach chemical equilibrium much more quickly than calculations based on unshocked material would indicate, even during the earliest, coldest stages of accretion. Furthermore, it is suggested that chemical weathering of shocked planetary surfaces by solid-gas reactions would be sufficiently rapid that true equilibrium mineral assemblages should form.

Tyburczy, James A.↗