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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 667 records · Page 37

Evolutionary models and the p-mode oscillation spectrum of Alpha Centauri A and B

Spectroscopically observed abundances of Furenlid and Meylan (1990) and Los Alamos Opacity Library opacities specifically constructed for this mixture are used to construct the most detailed models to date for Alpha Cen A and B. Models including the effects of the diffusion of helium in Alpha Cen A's interior were constructed. Although the effect of helium diffusion is small in Alpha Cen A, it is slightly larger than in the sun because of the larger mass and therefore shallower convection zone of Alpha Cen A. Keeping the heavy-element mixture unchanged but varying Z within the uncertainties yields limits to the helium abundance of Y = 0.295 and 0.305, respectively. The derived age of Alpha Cen is 4.6 +/-0.4 Gyr, very similar to the solar age of 4.5 Gyr.

Edmonds, Peter↗

Structurally Driven Selective Adsorption of Hydrocarbons by Metal Substitution in Isostructural Rare-Earth Metal–Organic Frameworks

The design and realization of highly selective nanoporous materials are necessary to target critical separations across industries. By leveraging pore size, pore shape, and linker functionalization, the design of nanoporous solid adsorbents will enable the rapid production of energy efficient separation materials for high-value gas mixtures. This study uses a combination of modeling, synthesis, and gas adsorption testing to investigate a new class of small-pore isostructural rare-earth (RE) 2,5-dihydroxyterephthalic acid (DOBDC) metal–organic frameworks (MOFs) (RE: Pr-, Gd-, Er-, Yb; DOBDC = 2,5-dihydroxyterephthalic acid) and their adsorption selectivity for acetylene/ethylene mixtures. Density functional theory simulations identified that selective binding of acetylene over ethylene in the Gd-, Er-, and Yb-DOBDC MOFs was due to hydrogen-bonding between acetylene and the linker hydroxyl. Adsorption experiments validated the computational results by identifying mechanisms that control the acetylene/ethylene adsorption selectivity and high acetylene adsorption. Furthermore, dynamic column breakthrough experiments with the Gd-DOBDC MOF validated the simulations and indicated that ethylene can be separated from acetylene in a mixture containing 1 vol % acetylene and 39 vol % ethylene (balance argon). In conclusion, the results highlight the complexity of gas binding in functional porous materials and how combining modeling and experiment enables a fundamental understanding of gas–framework interactions that can be leveraged for the design of future separation materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

GEOSH: Ideal Gas Chemical Equation of State

We present the framework and methodology for the new Los Alamos National Laboratory (LANL) G as chemical E quation O f S tate at H igher temperatures code (GEOSH) which aims to accurately model the behavior of chemically complex gaseous mixtures in equilibrium. Assuming the ideal gas approximation, GEOSH leverages the recursive nature of the Saha ionization and molecular equations in order to eliminate the molecular and ionic degrees of freedom, thereby reducing the problem size to the number of atomic species plus one for the free electrons if ions are included. This approach allows the chemical species, both molecular and ionic, of the mixture to be expressed in terms of the abundances of the elemental species. As a result, the GEOSH framework achieves a reduction in computational expense, increased processing speed, and the capability to efficiently model large-scale chemical networks. This report provides the necessary physical background and theoretical foundations for the GEOSH code, accompanied by benchmarking studies.

74 ATOMIC AND MOLECULAR PHYSICS↗

The Cauchy Problem for Boltzmann Bi-linear Systems: The Mixing of Monatomic and Polyatomic Gases

Abstract From a unified vision of vector valued solutions in weighted Banach spaces, this paper establishes the existence and uniqueness for space homogeneous Boltzmann bi-linear systems with conservative collisional forms arising in complex gas dynamical structures. This broader vision is directly applied to dilute multi-component gas mixtures composed of both monatomic and polyatomic gases. Such models can be viewed as extensions of scalar Boltzmann binary elastic flows, as much as monatomic gas mixtures with disparate masses and single polyatomic gases, providing a unified approach for vector valued solutions in weighted Banach spaces. Novel aspects of this work include developing the extension of a general ODE theory in vector valued weighted Banach spaces, precise lower bounds for the collision frequency in terms of the weighted Banach norm, energy identities, angular or compact manifold averaging lemmas which provide coerciveness resulting into global in time stability, a new combinatorics estimate for p -binomial forms producing sharper estimates for the k -moments of bi-linear collisional forms. These techniques enable the Cauchy problem improvement that resolves the model with initial data corresponding to strictly positive and bounded initial vector valued mass and total energy, in addition to only a $$2^+$$ 2 + moment determined by the hard potential rates discrepancy, a result comparable in generality to the classical Cauchy theory of the scalar homogeneous Boltzmann equation.

Physics↗

Fluid flow analysis of the SSME high pressure fuel and oxidizer turbine coolant systems

The objective is to provide improved analysis capability for the Space Shuttle Main Engine (SSME) high pressure fuel and oxidizer turbine coolant systems. Each of the systems was analyzed to determine fluid flow rate and thermodynamic and transport properties at all key points in the systems. Existing computer codes were used as a baseline for these analyses. These codes were modified to provide improved analysis capability. The major areas of improvement are listed. A review of the drawings was performed, and pertinent geometry changes were included in the models. Improvements were made in the calculation of thermodynamic and transport properties for a mixture of hydrogen and steam. A one-dimensional turbine model for each system is included as a subroutine to each code. This provides a closed loop analysis with a minimum of required boundary conditions as input. An improved labyrinth seal model is included in the high pressure fuel turbine coolant model. The modifications and the analysis results are presented in detail.

Teal, G. A.↗

Insights into the Li Diffusion Mechanism in Si/C Composite Anodes for Lithium-Ion Batteries

Recently, Si/C composite materials have attracted enormous research interest as the most promising candidates for the anodes of next-generation lithium-ion batteries, owing to their high energy density and mechanical buffering property. However, the fundamental mechanism of Li diffusion behavior in various Si/C composite materials remains unclear, with our understanding limited by experimental techniques and continuum modeling methodologies. Herein, the atomic behavior of Li diffusion in the Si/C composite material is studied within the framework of density functional theory. Two representative structural mixing formats, that is, simple mixture mode and core-shell mode, are modeled and compared. We discover that the carbon material increases Li diffusion in silicon from 7.75 x 10 -5 to 2.097 x 10 -4 cm 2 /s. The boost is about 50% more obvious in the mixture mode, while the core-shell structure shows more dependence on the atomic structures of the carbon layer. These results offer new insights into Li diffusion behavior in Si/C composites and unlock the enhancing mechanism for Li diffusion in Si/C. Furthermore, this understanding facilitates the modeling of batteries with composite anodes and will guide the corresponding structure designs for robust and high-energy-density batteries.

25 ENERGY STORAGE↗

Effect of surface ionization on wetting layers

A surface ionization model due to Langmuir is generalized to liquid mixtures of polar and nonpolar components in contact with ionizable substrates. When a predominantly nonpolar mixture is near a miscibility gap, thick wetting layers of the conjugate polar phase form on the substrate. Such charged layers can be much thicker than similar wetting layers stabilized by dispersion forces. This model may explain the 0.4- to 0.6-micron-thick wetting layers formed in stirred mixtures of nitromethane and carbon disulfide in contact with glass.

Kayser, R. F.↗

Generalized optimization-based synthesis of membrane systems for multicomponent gas mixture separation

Synthesizing a membrane system to separate multicomponent gas mixture is challenging due to the combinatorial number of feasible configurations and the difficulties in describing the multicomponent permeators. Here we present a mixed-integer nonlinear programming (MINLP) model for synthesizing membrane systems for multicomponent gas mixture separation. The approach employs a richly connected superstructure to represent numerous potential system configurations, and different physics-based surrogate permeator models, such as countercurrent flow or crossflow, to be used in each stage. Moreover, to describe realistic systems, pressure drop equations can be included. We also present solution methods to accelerate the solution process. Through a case study of natural gas sweetening, we demonstrate that the proposed approach is able to obtain good solutions using an off-the-shelf global optimization solver. Finally, we expand the conventional membrane system synthesis problem by introducing feed variability in our model through a case study of an integrated reactor-separation system.

42 ENGINEERING↗

Identification of Gas Phase PAHs in Absorption Towards Protostellar Sources

The infrared emission bands (also known as the UIR bands.) have recently been observed in absorption at 3.25 micrometers in the ices surrounding a few proto-stellar objects at 11.2 micrometers in MonR2, and at 6.2 micrometers towards two sources near the galactic center. The UIR bands have been observed in emission for many years, but identifying these bands has proven to be both difficult and contentious as no one has yet found a single material that provides a good match to the features. However, most investigators agree that some form of carbon-based material with aromatic bonds is the most likely candidate, and many arguments favor free molecules (polycyclic aromatic hydrocarbons, PAHs) as the carriers of at least the narrow emission bands. Since the emission arises not from a single molecule but from a family of molecules, identifying which PAHs are contributing to the infrared emission bands is difficult. The identification is further complicated by the fact that the emission at short wavelengths is dominated by small molecules while at long wavelengths it is dominated by large molecules. Thus, for example, the emission at 3.3 micrometers is from a different mix of molecules than those which produce the 11.2 micrometer band. To complicate matters further, the molecular mix includes both neutral and ionic species. In absorption, the same mixture of molecules contributes at all wavelengths and the molecules should be neutral, potentially simplifying comparisons with lab data. Also, absorption strengths measured in the lab are directly applicable to interstellar absorption bands without the need to model an emission spectrum of an unknown mixture of ionized and neutral PAHs. In this paper we show that a mixture of argon matrix isolated PAH molecules can reproduce the 3.25 micrometers absorption band seen in the ISO SWS spectra of four embedded Infrared sources, S140 IRS1, AFGL 2591, Elias 29, and AFGL 989. In section 2 we describe the ISO SWS data analysis and in section 3 discuss the results.

Bregman, Jesse D.↗

Linear mixing model applied to AVHRR LAC data

A linear mixing model was applied to coarse spatial resolution data from the NOAA Advanced Very High Resolution Radiometer. The reflective component of the 3.55 - 3.93 microns channel was extracted and used with the two reflective channels 0.58 - 0.68 microns and 0.725 - 1.1 microns to run a Constraine Least Squares model to generate vegetation, soil, and shade fraction images for an area in the Western region of Brazil. The Landsat Thematic Mapper data covering the Emas National park region was used for estimating the spectral response of the mixture components and for evaluating the mixing model results. The fraction images were compared with an unsupervised classification derived from Landsat TM data acquired on the same day. The relationship between the fraction images and normalized difference vegetation index images show the potential of the unmixing techniques when using coarse resolution data for global studies.

Holben, Brent N.↗

Interpretable machine learning models classify minerals via spectroscopy

Developing methods to identify mineral species confidently and rapidly from Raman spectral analysis is critical to numerous fields. Traditionally, analysis relies on pattern matching the Raman spectrum of an unknown dataset with a supporting library of well-characterized spectral data, which may prove difficult for environmental samples that are poorly crystalline or phase mixtures. Here, we developed interpretable machine learning models that can classify uranium minerals by secondary oxyanion chemistry and other physicochemical properties based solely on Raman spectra. This new ML method produces a mineral profile of physical and chemical properties for an unknown sample and can rapidly classify or identify unknown minerals from Raman data, without the need for an exact pattern match in a spectral library. Training models are validated by 1. Strong correlation of high confidence model regions with published spectroscopic assignments and 2. Correct classification of a mineral not present in training data. Training data are from the Compendium of Uranium Raman and Infrared Experimental Spectra and available crystallographic information files within the open-source Smart Spectral Matching scientific framework. Physically meaningful classifier models can rapidly identify key structural and chemical information about unknown uranium minerals and the overall methodology is broadly applicable for mineral phases.

Machine learning↗

Advanced two-phase subchannel method via non-linear iteration

A fast-running, robust two-phase flow, sub-channel model is presented based on non-linear solution of the steady-state subchannel fluid flow equations. The drift-flux model solves for conservation of liquid and vapor mass, mixture energy, and axial and transverse mixture momentum as part of an efficient planar marching scheme and nonlinear, nested outer and inner iteration. Here, models based on mechanistic subcooled boiling, two-phase turbulent void mixing, and drift are included. Solution verification and mesh convergence studies were performed for modern GE 10 × 10 fuel geometry and are shown to have excellent convergence behavior. Run time performance for a 50 axial mesh model showed 2.2 seconds on a single CPU core to tightly converge all 3D distributions (flow, void, pressure) for the GE 10 × 10 fuel geometry, supporting its efficient use within the Virtual Environment for Reactor Applications boiling water reactor framework.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

An investigation of vegetation and other Earth resource/feature parameters using LANDSAT and other remote sensing data. 1: LANDSAT. 2: Remote sensing of volcanic emissions

A fanning technique based on a simplistic physical model provided a classification algorithm for mixture landscapes. Results of applications to LANDSAT inventory of 1.5 million acres of forest land in Northern Maine are presented. Signatures for potential deer year habitat in New Hampshire were developed. Volcanic activity was monitored in Nicaragua, El Salvador, and Guatemala along with the Mt. St. Helens eruption. Emphasis in the monitoring was placed on the remote sensing of SO2 concentrations in the plumes of the volcanoes.

Birnie, R. W.↗

Ascent and eruption of basaltic magma on the earth and moon

The ascent and emplacement of basaltic magma on the earth and moon is modeled by the application of geological and physical observations and constraints. Relatively simple mathematical models of the motion of gas/liquid mixtures are shown to be adequate in the treatment of basaltic eruptions, provided that allowance is made for the coalescence of gas bubbles and that realistic geological and petrochemical constraints are applied to the numerical values of variables. Because gas exsolution from magmas on the earth and moon commonly occur at depths of less than 2 km, it is generally convenient to consider separately the rise of bubble-free magmatic liquid at depth in a planetary crust and the more complex motions occurring near the surface with gas exsolution.

Wilson, L.↗

A multi-frequency radiometric measurement of soil moisture content over bare and vegetated fields

An experiment on soil moisture remote sensing was conducted during July to September 1981 on bare, grass, and alfalfa fields at frequencies of 0.6, 1.4, 5.0, and 10.6 GHz with radiometers mounted on mobile towers. The results confirm the frequency dependence of sensitivity reduction due to the presence of vegetation cover. For the type of vegetated fields reported here, the vegetation effect is appreciable even at 0.6 GHz. Measurements over bare soil show that when the soil is wet, the measured brightness temperature is lowest at 5.0 GHz and highest at 0.6 GHz, a result contrary to the expectation based on the estimated dielectric permittivity of soil-water mixtures and the current radiative transfer model in that frequency range.

Wang, J. R.↗

Space Shuttle ice prevention studies

Turbojet engine exhausts are being considered for the prevention of ice formation on the Space Shuttle External Tank (ET) when cryogenic propellants are loaded. The ice could dislodge and damage the Thermal Protection System tiles of the Shuttle Orbiter. An oil flow visualization technique was developed to quickly and inexpensively study the flowfields created by jet exhausts. The procedure can also determine the influence of geometry, jet exhausts, and wind conditions on the size and location of flow regions. A black tempra and kerosene mixture was applied to an ET model; the wind tunnel and jet flow were started; and when they stopped the flow patterns were photographed to determine which parameters had the greatest influence on the flowfields.

Porteiro, J. L. F.↗

Fully-coupled analysis of jet mixing problems. Three-dimensional PNS model, SCIP3D

Numerical procedures formulated for the analysis of 3D jet mixing problems, as incorporated in the computer model, SCIP3D, are described. The overall methodology closely parallels that developed in the earlier 2D axisymmetric jet mixing model, SCIPVIS. SCIP3D integrates the 3D parabolized Navier-Stokes (PNS) jet mixing equations, cast in mapped cartesian or cylindrical coordinates, employing the explicit MacCormack Algorithm. A pressure split variant of this algorithm is employed in subsonic regions with a sublayer approximation utilized for treating the streamwise pressure component. SCIP3D contains both the ks and kW turbulence models, and employs a two component mixture approach to treat jet exhausts of arbitrary composition. Specialized grid procedures are used to adjust the grid growth in accordance with the growth of the jet, including a hybrid cartesian/cylindrical grid procedure for rectangular jets which moves the hybrid coordinate origin towards the flow origin as the jet transitions from a rectangular to circular shape. Numerous calculations are presented for rectangular mixing problems, as well as for a variety of basic unit problems exhibiting overall capabilities of SCIP3D.

Wolf, D. E.↗

Production of organic compounds in plasmas - A comparison among electric sparks, laser-induced plasmas, and UV light

In order to ascertain the features of organic compound-production in planetary atmospheres under the effects of plasmas and shocks, various mixtures of N2, CH4, and H2 modeling the atmosphere of Titan were subjected to discrete sparks, laser-induced plasmas, and UV radiation. The experimental results obtained suggest that UV photolysis from the plasma is an important organic compound synthesis process, as confirmed by the photolysis of gas samples that were exposed to the light but not to the shock waves emitted by the sparks. The thermodynamic equilibrium theory is therefore incomplete in the absence of photolysis.

Scattergood, Thomas W.↗