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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 1,711 records · Page 95
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Thermodynamic properties and phase stability of the Ba-Bi system: A combined computational and experimental study

The thermodynamic properties and phase stability of the Ba-Bi system are investigated computationally and experimentally in the present work. The enthalpies of formation and the finite temperature thermodynamic properties of seven compounds are predicted by first-principles calculations based on density functional theory (DFT), indicating five compounds (BaBi 3 , Ba 11 Bi 10 , Ba 4 Bi 3 , Ba 5 Bi 3 , and Ba 2 Bi) to be stable. Phase relations at 773 K and 858 K with composition x Ba = 0.90 are established by isothermal annealing and powder X-ray diffraction (XRD) to clarify the previously observed phase transition at 796 K. The extremely low chemical activity of Ba in liquid for a wide range of temperatures and compositions indicates very strong short-range ordering in the liquid phase which is modeled in the present work by introducing the Ba 4 Bi 3 and BaBi 3 associates in the liquid phase. Both thermodynamic and phase equilibrium data are then used to evaluate the model parameters in Gibbs energy functions of the five stable compounds and three solution phases of liquid, bcc, and rhombohedral phases by the CALPHAD (CALculation of PHAse Diagram) technique. Here the present work shows that the Ba-Bi system consists of three eutectic reactions, two peritectic reactions, one peritectoid reaction, and two congruent reactions, as well as that the concentrations of associates are very high in the liquid phase with very low concentration of atomic Ba, which provides the fundamental understanding as to why Bi can be used to remove Ba ions from molten salt solutions.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Parametric study of optical transmission through plasmonic hole arrays modulated by the phase transition of vanadium dioxide

We have performed comprehensive electromagnetic simulations and preliminary experiments to explore the effects of geometrical and material parameters on the extraordinary optical transmission (EOT) through periodic arrays of subwavelength holes in a bilayer stack consisting of a gold or silver film atop a vanadium dioxide film (Au/Ag + VO 2 ), where the latter undergoes a semiconductor-to-metal phase transition. Using the finite-difference time-domain (FDTD) and finite-element methods (FEM), we vary iteratively the array periodicity, VO 2 film thickness and hole diameters, as well as the refractive index inside the VO 2 -layer holes and the VO 2 optical constants. For each variation, we compare the metallic-to-semiconducting ratios of the zero-order transmission ( T 00 ) peaks and find sharp maxima in these ratios within narrow parameter ranges. The maxima arise from Fabry-Perot and Fano-type resonances that minimize T 00 in the semiconducting phase of the perforated bilayers. At a fixed array period, the primary factors controlling the VO 2 -enabled EOT modulation are the VO 2 thickness, diameter of the VO 2 -layer holes, and absorption in the two VO 2 phases. Besides uncovering the origins of the higher metallic-phase T 00 , this study provides a protocol for optimizing the performance of the bilayer hole arrays for potential uses as dynamically tunable nano-optical devices.

Donev, Eugenii U. (ORCID:000000030555219X)↗
DOE OSTI2026

MixPI: Mixed-time slicing path integral software for quantized molecular dynamics simulations

We introduce the MixPI software to implement path integral molecular dynamics (PIMD) simulations for the study of condensed phase systems where nuclear quantum effects (NQEs) are important. In contrast to existing PIMD simulation software, MixPI enables the implementation of mixed quantum–classical path integral simulations where only a subset of system degrees of freedom (dofs) are treated quantum mechanically in an extended phase space while the remaining dofs are described classically. We expect this software to be particularly useful for simulations of electron and proton transfer in condensed phase systems, as well as for the study of biological and material systems where only a handful of dofs contribute significantly to the observed NQEs. We demonstrate the use of MixPI in two different systems. The first is a simple water model where we implement a set of mixed quantum–classical simulations to compute average energy and radial distribution functions. We use these simulations to benchmark the effectiveness of MixPI and to demonstrate how it enables systematic investigation into the origin of observed NQEs. We then compute radial distribution functions for a system where MixPI is essential: a solvated metal (M 2+ ) cation described using an explicit quantized electron localized on an M 3+ ion in water.

chemical physics↗
DOE OSTI2020

Experimental and computational studies of melting of the spinel phase in the Fe–Al–O ternary system

The melting behavior of spinel in the Fe–Al–O system at high temperatures (1500–1800 °C) was studied by a combination of experimental and computational investigations. Differential thermal analysis (DTA) at ultra-high temperatures coupled with cooling traces on CO 2 laser-heated levitated samples provided melting temperatures and the heats of fusion of (Fe,Al) 3 O 4 spinel phases. The experimental results are in fair agreement with the predictions using a published CALPHAD description and areas for modeling improvement are identified. New insights into the melting of defect spinel are provided.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Understanding the Nature of Amino Acid Interactions with Pd(111) or Pd–Au Bimetallic Catalysts in the Aqueous Phase

In this study, the interaction of methionine (Met) with different bimetallic-segregated surfaces comprising a uniform distribution of strips and islands of Au on the Pd(111) surface was examined using molecular dynamics (MD) simulations. Out of all the segregated and uniformly doped surfaces studied, the design of Pd–Au islands showed some reduction in the interaction energy (E int = -43.7 kJ/mol) as compared to that of the pure Pd(111) surface (E int = -50 kJ/mol) for a single Met molecule. However, at a higher coverage of 9 Met molecules/simulation cell, none of the Pd–Au alloy surfaces showed any improvement as compared to the Pd(111) surface. In order to develop a comprehensive understanding of the nature of the nonbonded interaction of aqueous biogenic impurities with the Pd catalyst surface, the MD study was extended to include a variety of aliphatic, S-containing, aromatic, and polar amino acids. The potential of mean force (PMF) profiles were observed to be distinct for each class of amino acids with substantial differences among amino acids with acidic and basic side chains. The side chains of all the polar and aromatic amino acids showed direct contact with the surface while aliphatic amino acids had their hydrophobic side chain aligned away from the surface. Interestingly, lysine (Lys) and tyrosine (Tyr) were the only two amino acids which interacted preferentially via the distant backbone nitrogen and backbone oxygen, respectively, despite their side chains being in direct contact with the metal surface. The strength of interaction was correlated with the size of the amino acid; the interaction energies were observed to be the maximum for large molecules such as arginine (Arg, E int = -87.7 kJ/mol) and tryptophan (Trp, E int = -73.4 kJ/mol), while it was a minimum for aliphatic amino acids such as alanine (Ala, E int = -10.9 kJ/mol). Lastly, the study is focused on examining the sensitivity of the choice of the preferential interaction site, conformational preferences, and interaction energies to the side-chain specificity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Shallow three-dimensional structure of the San Jacinto fault zone revealed from ambient noise imaging with a dense seismic array

In this work, we use 1 month of continuous seismic waveforms from a very dense seismic network to image with unprecedented resolution the shallow damage structure of the San Jacinto fault zone across the Clark fault strand. After calculating noise correlations, high apparent velocity arrivals coming from below the array are removed using a frequency–wavenumber filter. This is followed by a double-beamforming analysis on multiple pairs of subarrays to extract phase and group velocity information across the study area. The phase and group velocity dispersion curves are regionalized into phase and group velocity maps at different frequencies, and these maps are inverted using a neighbourhood algorithm to build a 3-D shear wave velocity model around the Clark fault down to ~500 m depth. The model reveals strong lateral variations across the fault strike with pronounced low-velocity zones corresponding to a local sedimentary basin and a fault zone trapping structure. The results complement previous earthquake- and seismic noise-based imaging of the fault zone at greater depth and clarify properties of structural features near the surface.

58 GEOSCIENCES↗
DOE OSTI2018

Thermoelectric Properties of a Ferromagnetic Semiconductor Based on a Dirac Semimetal (Cd{sub 3}As{sub 2}) under High Pressure

The pressure dependences of thermal emf (a parameter that ranks among the most sensitive to phase transformations) are studied for the purpose of identifying baric phase transitions in the 10–50 GPa interval in the Cd{sub 3}As{sub 2} + MnAs (44.7% MnAs) structure formed by ferromagnetic MnAs granules in a semiconductor Cd{sub 3}As{sub 2} matrix.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Enhanced Hanford High-Fluoride Waste Glass Property Data Development: Phase 1

This study focused on investigating the effects of fluorine concentration on simulated high-level waste glass properties to eventually establish a fluorine limit (as a single-component or multiple-component constraint) for glass formulations for high-fluoride Hanford wastes. This is a first step to provide data to understand the impacts of changing flowsheets on the mission duration and extent. A test matrix of 20 high-fluoride glasses was generated, and the chemical compositions were measured. The following properties were measured and tested against current model predictions: crystal formation after centerline canister cooling, crystallinity as a function of temperature, density, viscosity, electrical conductivity, toxic leaching characteristics using the toxicity characteristic leach profile (TCLP), product consistency using the product consistency test (PCT), and SO 3 solubility. Overall, current models failed to adequately predict most of the properties, possibly due to differences in compositional space used to generate the models and the current test matrix. Additional work is needed to more accurately assess the impacts of high-fluoride wastes on Hanford processing, including additional data collection over a broader composition region and model development for the key models of interest such as PCT and TCLP.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Water-Dependent Blending of Pectin Films: The Mechanics of Conjoined Biopolymers

Biodegradable pectin polymers have been recommended for a variety of biomedical applications, ranging from the delivery of oral drugs to the repair of injured visceral organs. A promising approach to regulate pectin biostability is the blending of pectin films. To investigate the development of conjoined films, we examined the physical properties of high-methoxyl pectin polymer-polymer (homopolymer) interactions at the adhesive interface. Pectin polymers were tested in glass phase (10–13% w/w water content) and gel phase (38–41% w/w water content). The tensile strength of polymer-polymer adhesion was measured after variable development time and compressive force. Regardless of pretest parameters, the adhesive strength of two glass phase films was negligible. In contrast, adhesion testing of two gel phase films resulted in significant tensile adhesion strength (p < 0.01). Adhesion was also observed between glass phase and gel phase films—likely reflecting the diffusion of water from the gel phase to the glass phase films. In studies of the interaction between two gel phase films, the polymer-polymer adhesive strength increased linearly with increasing compressive force (range 10–80 N) (R 2 = 0.956). In contrast, adhesive strength increased logarithmically with time (range 10–10,000 s) (R 2 = 0.913); most of the adhesive strength was observed within minutes of contact. Fracture mechanics demonstrated that the adhesion of two gel phase films resulted in a conjoined film with distinctive physical properties including increased extensibility, decreased stiffness and a 30% increase in the work of cohesion relative to native polymers (p < 0.01). Scanning electron microscopy of the conjoined films demonstrated cross-grain adhesion at the interface between the adhesive homopolymers. These structural and functional data suggest that blended pectin films have emergent physical properties resulting from the cross-grain intermingling of interfacial pectin chains.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
NASA NTRS1970

Metal cooldown, flow instability, and heat transfer in two-phase hydrogen flow

Studies of the properties of five metals with varying tube-wall thickness, with or without and internal coating of trifluorochloroethylene polymer, show that wall characteristics influence flow stability, affect heat transfer coefficients, and influence the transition point from dry- to wet-wall flow.

Manson, L.↗
NASA NTRS1972

Investigation of the performance characteristics of Doppler radar technique for aircraft collision hazard warning, phase 3

System studies, equipment simulation, hardware development and flight tests which were conducted during the development of aircraft collision hazard warning system are discussed. The system uses a cooperative, continuous wave Doppler radar principle with pseudo-random frequency modulation. The report presents a description of the system operation and deals at length with the use of pseudo-random coding techniques. In addition, the use of mathematical modeling and computer simulation to determine the alarm statistics and system saturation characteristics in terminal area traffic of variable density is discussed.

Source record↗
NASA NTRS1972

Evaluation of insulation materials and composites for use in a nuclear radiation environment, phase 1

This study has been carried out to evaluate flight-qualified Saturn 5 materials, components, and systems for use, with or without modification, in the radiation environment of the nuclear flight system. The results reported herein are primarily intended to aid designers in their evaluation and selection of off-the-shelf equipments which may meet the stringent requirements and specifications associated with application on a reusable nuclear powered space system, i.e., the reusable nuclear shuttle. One of the factors which must be evaluated in the design of the RNS is the effects of radiation on materials; and it is toward this aspect of the overall effort that this analysis has been directed.

Greenhow, W. A.↗
NASA NTRS1976

Ballistic Signature Identification System Study

The first phase of a research project directed toward development of a high speed automatic process to be used to match gun barrel signatures imparted to fired bullets was documented. An optical projection technique has been devised to produce and photograph a planar image of the entire signature, and the phototransparency produced is subjected to analysis using digital Fourier transform techniques. The success of this approach appears to be limited primarily by the accuracy of the photographic step since no significant processing limitations have been encountered.

Source record↗
NASA NTRS1976

Crystallization history of lunar picritic basalt sample 12002 - Phase-equilibria and cooling-rate studies

Experimental crystallization of a lunar picrite composition (sample 12002) at controlled linear cooling rates produces systematic changes in the temperature at which crystalline phases appear, in the texture, and in crystal morphology as a function of cooling rate. Phases crystallize in the order olivine, chromium spinel, pyroxene, plagioclase, and ilmenite during equilibrium crystallization, but ilmenite and plagioclase reverse their order of appearance and silica crystallizes in the groundmass during controlled cooling experiments. The partition of iron and magnesium between olivine and liquid is independent of cooling rate, temperature, and pressure. Comparison of the olivine nucleation densities in the lunar sample and in the experiments indicates that the sample began cooling at about 1 deg C/hr. Pyroxene size, chemistry, and growth instability spacings, as well as groundmass coarseness, all suggest that the cooling rate subsequently decreased by as much as a factor of 10 or more. The porphyritic texture of this sample, then, is produced at a decreasing, rather than a discontinuously increasing, cooling rate.

Walker, D.↗
NASA NTRS1979

Ranging and tracking system for proximity operations, phase 1

A study task is reported which is directed towards developing a conceptual design of a small, lightweight range and range rate radar sensor system to meet NASA's requirements for accurate short-range and velocity measurements in an orbital environment. Within the context of the requirements, the short range implies system operation at 0 m to 1850 m (6000 ft) and accurate implies a range measurement to within 1 sigma accuracy of 0.20 m (0.67 ft) and a range rate (velocity) measurement to within 1 sigma accuracy of 0.01 m/sec (0.033 ft/sec).

Udalov, S.↗
NASA NTRS1984

The 60 GHz antenna system analyses for intersatellite links, phase A

A tradeoff study for 60 GHz antenna systems applicable to an advanced Tracking and Data Acquisition System is also discussed. A conceptual design of a preferred antenna system is also discussed. The tradeoff results for four types of antenna systems are presented: (1) Reflector/fixed feed, (2) Mechanical scan, (3) Electronic scan; and (4) Hybrid mechanical/electronic scan. The 12 candidate antennas were assessed on the basis of a preliminary design and a performance analysis then were scored against 15 weighted parameters. This process resulted in the ranking of the 12 candidates for the two applications, namely, for the geostationary TDAS only with a narrow field of view and for low orbit user satellites with a wide field of view.

Source record↗