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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
NASA NTRS2015

Finite Element Estimation of Meteorite Structural Properties

The goal of the project titled Asteroid Threat Assessment at NASA Ames Research Center is to develop risk assessment tools. The expertise in atmospheric entry in the Entry Systems and Technology Division is being used to describe the complex physics of meteor breakup in the atmosphere. The breakup of a meteor is dependent on its structural properties, including homogeneity of the material. The present work describes an 11-week effort in which a literature survey was carried for structural properties of meteoritic material. In addition, the effect of scale on homogeneity isotropy was studied using a Monte Carlo approach in Nastran. The properties were then in a static structural response simulation of an irregularly-shape meteor (138-scale version of Asteroid Itokawa). Finally, an early plan was developed for doctoral research work at Georgia Tech. in the structural failure fragmentation of meteors.

Structural Properties↗
DOE OSTI2022

Building Structure-Property Relationships of Cycloalkanes in Support of Their Use in Sustainable Aviation Fuels

In 2018 13.7 EJ of fuel were consumed by the global commercial aviation industry. Worldwide, demand will increase into the foreseeable future. Developing Sustainable Aviation Fuels (SAFs), with decreased CO 2 and soot emissions, will be pivotal to the on-going mitigation efforts against global warming. Minimizing aromatics in aviation fuel is desirable because of the high propensity of aromatics to produce soot during combustion. Because aromatics cause o-rings to swell, they are important for maintaining engine seals, and must be present in at least 8 vol% under ASTM-D7566. Recently, cycloalkanes have been shown to exhibit some o-ring swelling behavior, possibly making them an attractive substitute to decrease the aromatic content of aviation fuel. Cycloalkanes must meet specifications for a number of other physical properties to be compatible with jet fuel, and these properties can vary greatly with the cycloalkane chemical structure, making their selection difficult. Building a database of structure-property relationships (SPR) for cycloalkanes greatly facilitates their furthered inclusion into aviation fuels. The work presented in this paper develops SPRs by building a data set that includes physical properties important to the aviation industry. The physical properties considered are energy density, specific energy, melting point, density, flashpoint, the Hansen solubility parameter, and the yield sooting index (YSI). Further, our data set includes cycloalkanes drawn from the following structural groups: fused cycloalkanes, n-alkylcycloalkanes, branched cycloalkanes, multiple substituted cycloalkanes, and cycloalkanes with different ring sizes. In addition, a select number of cycloalkanes are blended into Jet-A fuel (POSF-10325) at 10 and 30 wt%. Comparison of neat and blended physical properties are presented. One major finding is that ring expanded systems, those with more than six carbons, have excellent potential for inclusion in SAFs. Our data also indicate that polysubstituted cycloalkanes have higher YSI values.

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

Synthesis, Spectra, and Theoretical Investigations of 1,3,5-Triazines Compounds as Ultraviolet Rays Absorber Based on Time-Dependent Density Functional Calculations and three-Dimensional Quantitative Structure-Property Relationship

A series of 1,3,5-triazines were synthesized and their UV absorption properties were tested. The computational chemistry methods were used to construct quantitative structure-property relationship (QSPR), which was used to computer aided design of new 1,3,5-triazines ultraviolet rays absorber compounds. The experimental UV absorption data are in good agreement with those predicted data using the Time-dependent density functional theory (TD-DFT) [B3LYP/6–311 + G(d,p)]. A suitable forecasting model (R > 0.8, P < 0.0001) was revealed. Predictive three-dimensional quantitative structure-property relationship (3D-QSPR) model was established using multifit molecular alignment rule of Sybyl program, which conclusion is consistent with the TD-DFT calculation. The exceptional photostability mechanism of such ultraviolet rays absorber compounds was studied and confirmed as principally banked upon their ability to undergo excited-state deactivation via an ultrafast excited-state proton transfer (ESIPT). The intramolecular hydrogen bond (IMHB) of 1,3,5-triazines compounds is the basis for the excited state proton transfer, which was explored by IR spectroscopy, UV spectra, structural and energetic aspects of different conformers and frontier molecular orbitals analysis.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1986

Structural properties of bismuth-bearing semiconductor alloys

The structural properties of bismuth-bearing III-V semiconductor alloys are addressed. Because the Bi compounds are not known to form zincblende structures, only the anion-substituted alloys InPBi, InAsBi, and InSbBi are considered candidates as narrow-gap semiconductors. Miscibility calculations indicate that InSbBi will be the most miscible, and InPBi, with the large lattice mismatch of the constituents, will be the most difficult to mix. Calculations of the hardness of the Bi compounds indicate that, once formed, the InPBi alloy will be harder than the other Bi alloys, and substantially harder than the currently favored narrow-gap semiconductor HgCdTe. Thus, although InSbBi may be an easier material to prepare, InPBi promises to be a harder material. Growth of the Bi compounds will require high effective growth temperatures, probably attainable only through the use of nonequilibrium energy-assisted epitaxial growth techniques.

Berding, M. A.↗
NASA NTRS1988

Structural properties of bismuth-bearing semiconductor alloys

The structural properties of bismuth-bearing III-V semiconductor alloys InPBi, InAsBi, and InSbBi were studied theoretically. Bond energies, bond lengths, and strain coefficients were calculated for pure AlBi, GaBi, and InBi compounds and their alloys, and predictions were made for the mixing enthalpies, miscibility gaps, and critical metastable-to-stable material transition temperatures. Miscibility calculations indicate that InSbBi will be the most miscible, and the InPBi will be the the most difficult to mix. However, calculations of the hardness of the Bi compounds indicate that, once formed, the InPBi alloy will be harder than the other Bi alloys and substantially harder than the currently favored narrow-gap semiconductor HgCdTe.

Berding, M. A.↗
DOE OSTI2019

High-throughput simulations for insight into grain boundary structure-property relationships and other complex microstructural phenomena

High-throughput simulations can be a powerful tool in the discovery of new materials and behaviors. As part of a special issue on Rising Stars in Computational Materials Science, this paper uses the work of the author to show how high-throughput simulations have had an impact in grain boundary structure-property relationships and other complex microstructural phenomena. The work demonstrates how new tools designed to analyze large datasets produced by high-throughput simulations are enabling comprehensive grain boundary structure-property relationships to be obtained. High-throughput simulations are also used to demonstrate the impact descriptive and inferential statistics has had in extracting key aspects of deformation in metallic glasses. Finally, several different examples are used to show a balanced approach between simulations designed to survey and simulations designed for detailed analysis. Together, the two approaches provide a comprehensive picture of the variety of behaviors that exist, while ensuring that the physics underlying the behaviors are thoroughly understood.

36 MATERIALS SCIENCE↗
NASA NTRS1992

Energetics and structural properties of twist grain boundaries in Cu

Structural and energetics properties of atoms near a grain boundary are of great importance from theoretical and experimental standpoints. From various experimental work it is concluded that diffusion at low temperatures at polycrystalline materials take place near grain boundary. Experimental and theoretical results also indicate changes of up to 70 percent in physical properties near a grain boundary. The Embedded Atom Method (EAM) calculations on structural properties of Au twist grain boundaries are in quite good agreement with their experimental counterparts. The EAM is believed to predict reliable values for the single vacancy formation energy as well as migration energy. However, it is not clear whether the EAM functions which are fitted to the bulk properties of a perfect crystalline solid can produce reliable results on grain boundaries. One of the objectives of this work is to construct the EAM functions for Cu and use them in conjunction with the molecular static simulation to study structures and energetics of atoms near twist grain boundaries in Cu. This provides tests of the EAM functions near a grain boundary. In particular, we determine structure, single vacancy formation energy, migration energy, single vacancy activation energy, and interlayer spacing as a function of distance from grain boundary. Our results are compared with the available experimental and theoretical results from grain boundaries and bulk.

Karimi, Majid↗
DOE OSTI2025

A deep learning and finite element approach for exploration of inverse structure–property designs of lightweight hybrid composites

Hybrid composites have important applications, such as high-performance and lightweight materials in aerospace and automotive industries. Hybrid composites utilize the synergy of diverse fillers to achieve desired material properties, but usually have more complicated microstructures. While topology optimization can optimize a particular property, designing hybrid composites for customized mechanical performances, e.g. full-range stress–strain curve, remains challenging. Here, a computational framework that integrated finite element analysis (FEA) and artificial intelligence (AI) methods of Conditional Generative Adversarial Networks (cGAN) deep learning and transfer learning was developed to establish inverse structure–property relationships and design tailor-made hybrid composites. Based on FEA-generated datasets of hybrid fiber-particle–matrix microstructures and their corresponding full-range stress–strain curves, a cGAN architecture was trained to generate tailored microstructures and establish structure–property relationships. Similarity in microstructural features and well-matched stress–strain curves based on the AI-generated composites were achieved. In conclusion, transfer learning was used to expand the pre-trained model for designing different materials systems.

Hybrid composites↗
DOE OSTI2021

Epitaxial nanotwinned metals and alloys: synthesis-twin structure–property relations

Extensive studies have been performed to understand the structure–property relationship in nanotwinned (NT) metals, where the average twin thickness or twin spacing is less than 100 nm. NT metals may have high strength, ductility, good electrical conductivity and corrosion resistance and have promising applications in microelectronics, structural materials and coatings for gas and oil industry. Most prior studies focus on the computational and experimental investigations of NT metals with low stacking fault energy (SFE) and often in polycrystalline forms. In this highlight, we review recent findings on epitaxial growth of NT metals and alloys with low and high SFEs deposited on single crystal substrates, and focus primarily on advancing our comprehension towards tailoring the microstructures and properties of NT metals via extrinsic factors, including the synthesis technique, parametric control and growth template, and intrinsic factors, such as SFE and thermodynamic, kinetic alloying effects. The review intends to illuminate how to synthesize and design epitaxial NT structures to achieve desirable properties.

36 MATERIALS SCIENCE↗
NASA NTRS1992

Dynamically hot galaxies. I - Structural properties

Results are reported from an analysis of the structural properties of dynamically hot galaxies which combines central velocity dispersion, effective surface brightness, and effective radius into a new 3-space (k), in which the axes are parameters that are physically meaningful. Hot galaxies are found to divide into groups in k-space that closely parallel conventional morphological classifications, namely, luminous ellipticals, compacts, bulges, bright dwarfs, and dwarf spheroidals. A major sequence is defined by luminous ellipticals, bulges, and most compacts, which together constitute a smooth continuum in k-space. Several properties vary smoothly with mass along this continuum, including bulge-to-disk ratio, radio properties, rotation, degree of velocity anisotropy, and 'unrelaxed'. A second major sequence is comprised of dwarf ellipticals and dwarf spheroidals. It is suggested that mass loss is a major factor in hot dwarf galaxies, but the dwarf sequence cannot be simply a mass-loss sequence, as it has the wrong direction in k-space.

Bender, Ralf↗
DOE OSTI2023

Lignin with controlled structural properties by N-heterocycle-based deep eutectic solvent extraction

The complex and heterogeneous nature of the lignin macromolecule has presented a lasting barrier to its utilization. To achieve high lignin yield, the technical lignin extraction process usually severely modifies and condenses the native structure of lignin, which is a critical drawback for its utilization in conversion processes. In addition, there is no method capable of separating lignin from plant biomass with controlled structural properties. Here, we developed an N-heterocycle-based deep eutectic solvent formed between lactic acid and pyrazole (La–Py DES) with a binary hydrogen bonding functionality resulting in a high affinity toward lignin. In this study, up to 93.7% of lignin was extracted from wheat straw biomass at varying conditions from 90 °C to 145 °C. Through careful selection of treatment conditions as well as lactic acid to pyrazole ratios, lignin with controlled levels of ether linkage content, hydroxyl group content, and average molecular weight can be generated. Under mild extraction conditions (90 °C to 120 °C), light-colored native-like lignin can be produced with up to 80% yield, whereas ether linkage–free lignin with low polydispersity can be obtained at 145 °C. Overall, this study offers a new strategy for native lignin extraction and generating lignin with controlled structural properties.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Structure-property correlations and scaling in the magnetic and magnetocaloric properties of GdCrO 3 particles

The structure, magnetic, and magnetocaloric (MC) properties of orthorhombic nanocrystalline GdCrO 3 with six particle sizes: < d > = 87, 103, 145, 224, 318, and 352 nm are reported. The particle size was tailored by annealing under different temperatures and estimated by scanning electron microscopy. With increase in < d >, Goldschmidt tolerance factor t, orthorhombic strain s, and out-of-plane Cr–O 1 –Cr bond angle first decrease, reaching minimum values for < d > = 224 nm, and then increase for sample with < d > = 318 nm and 352 nm, thus showing a V-shaped variation. Temperature dependence of the magnetization (M) reveals an antiferromagnetic transition at ${T}_{\text{N}}^{\text{Cr}}\sim 168$ K for < d > ≥ 224 nm and ${T}_{\text{N}}^{\text{Cr}}\sim 167$ K for < d > < 224 nm and an essentially d-independent spin-reorientation at T SR = 9 K. M measured at 5 K and 7 T first increases with increase in < d >, reaching maximum value for sample with < d > = 224 nm, and then decreases for samples with < d > = 318 nm and 352 nm, showing an inverted-V variation with < d >. Similar < d >-dependence is observed for the magnetic entropy change (MEC) and relative cooling power (RCP) showing a close relationship between the structural and magnetic properties of GdCrO 3 nanoparticles investigated here. The 224 nm sample with the minimum values of t, s, and Cr–O 1 –Cr bond angle exhibits the maximum value of MEC (–ΔS) = 37.8 J kg –1 K –1 at 5 K under a field variation (ΔH) of 7 T and its large estimated RCP of 623.6 J Kg –1 is comparable with those of typical MC materials. Both (–ΔS) and RCP are shown to scale with the saturation magnetization MS, suggesting that MS is the crucial factor controlling their magnitudes. Assuming (–ΔS) ~ (ΔH) n , the temperature dependence of n for the six samples are determined, n varying between 1.3 at 5 K to n = 2.2 at 130 K in line with its expected magnitudes based on mean-field theory. Furthermore, these results on structure-property correlations and scaling in GdCrO 3 suggest that its MC properties are tunable for potential low-temperature magnetic refrigeration applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Structural properties of PbTe quantum dots revealed by high-energy x-ray diffraction

High-energy x-ray diffraction (HE-XRD) experiments combined with an analysis based on atomic-pair-distribution functions can be an effective tool for probing low-dimensional materials. Here, we show how such an analysis can be used to gain insight into structural properties of PbTe nanoparticles (NPs). Here we interpret our HE-XRD data using an orthorhombic Pnma phase of PbTe, which is an orthorhombic distortion of the rocksalt phase. Although local crystal geometry can vary substantially with particle size at scales below 10 nm, and for very small NPs the particle size itself influences x-ray diffraction patterns, our study shows that HE-XRD can provide a unique nano-characterization tool for unraveling structural properties of nanoscale systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Structure–property relations of sodium iron phosphate nuclear waste glasses: Effects of iron redox ratio and glass composition

Iron phosphate glasses, known for their exceptional chemical durability and potential applicability in nuclear waste management, have gained significant attention over the years. The structures of these glasses are complicated by the coexistence of Fe 3+ and Fe 2+ , which plays a crucial role in determining their structures and properties. Here, this work uses molecular dynamics simulations to study the structural changes in Na 2 O–Fe 2 O 3 –P 2 O 5 glasses with varying glass composition and Fe 2+ /Fe 3+ redox ratio. It was found that the redox ratio and modifier contents significantly affected the short-range and medium-range orders in the glasses. Significant changes in the local environments around P 5+ and Fe 3+ were observed, as reflected by the bond distances and coordination numbers. Na + cations are found to preferentially associate with Fe 3+ (rather than Fe 2+ ), whereas Fe 2+ has stronger association with P 5+ than Na + , confirming the structural role of Fe 2+ as a glass modifier. The disruptions in P–O–P linkages upon increasing FeO suggest that FeO causes glass depolymerization. These glasses achieved higher connectivity with increasing Fe 3+ / (Fe 3+ + Fe 2+ ) ratios, conerting phosphorous Q 2 to Q 3 units and iron Q 5 units to Q 4 units. The decrease of nonbridging oxygen fractions with increasing Fe 3+ / (Fe 3+ + Fe 2+ ) ratios, through creating P–O–Fe linkages, is the main reason of enhanced network connectivity. Quantitative structure–property relationship analyses with different structural descriptors were used to correlate with measured properties. The analyses provided valuable insights into structure–property relationships, emphasizing the importance of choosing relevant energy parameters and defining glass network connectivity, particularly in F net descriptors. It was found the Fe–O–P linkage density exhibits strong correlations to measured dissolution rates, supporting the importance of these linkages in improving the chemical durability in iron phosphate glasses.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Correlation effects on coupled electronic and structural properties of doped rare-earth trihydrides

Rare-earth trihydride (𝑅⁢H 3 ) compounds exhibit intriguing coupled electronic and structural properties as a function of doping, hydrogen vacancies, and thermodynamic conditions. Theoretical studies of these materials typically rely on density functional theory (DFT), including the use of small supercells that may underestimate strong correlation effects and structural distortions which in turn may influence their metallicity. Here, we elucidate the roles of lattice distortions and correlation effects on the electronic properties of pristine and doped 𝑅⁢H 3 compounds by adopting DFT +U and quantum Monte Carlo (QMC) methods. Linear-response constrained DFT (LR-cDFT) methods find Hubbard U ≈ 2 eV for 𝑅 𝑑 orbitals and U ≈ 6 eV for H 𝑠 ⁡/N 𝑝 /O 𝑝 orbitals. The small U on Lu 𝑑 orbitals is consistent with QMC calculations on LuH 3 and LuH 2.875 ⁢N 0.125 . In pure face-centered-cubic (FCC) 𝑅⁢H 3 (𝑅 = Lu,Y) compounds, neither DFT nor DFT +U with the self-consistently determined U is enough to create a band gap, however a supercell with hydrogen distortions creates a small gap whose magnitude increases when performing DFT +U with self-consistently determined U values. Furthermore, correlation effects, in turn, have a moderate influence on the coupled structural and electronic properties of doped 𝑅⁢H 3 compounds and may be important when considering the competition between structural distortions and superconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Molecular insights into the structure-property relationships of 3D printed polyamide reverse-osmosis membrane for desalination

3D-printing is an emerging method for manufacturing polyamide (PA) reserve osmosis (RO) membranes for water treatment and desalination, which can precisely control membrane structural properties, such as thickness, roughness, and resolution. However, the synthesis-structure (i.e., degree of cross-linking (DC), m-phenylenediamine/trimesoyl chloride (MPD/TMC) ratio, and membrane thickness) to property (permeability and water-salt selectivity) relationships for these membranes has not been well understood. At the same time, a microscopic understanding of the physical mechanism of water and salt transport is needed to guide the design of high-performance 3D-printed membranes and improve the printing efficiency. Furthermore, the atomic-scale transport features and energetics of water and salt ions are studied at high pressure for the 3D-printed PA RO membranes with the different DCs and MPD/TMC ratios through non-equilibrium molecular dynamics (NEMD) simulations. Factoring in membrane structure properties, rejection ratio of salt ions and pressure-dependent water flux, 3D-printed PA membranes having an MPD/TMC ratio of 3.0:2.0 and a DC between 80%~90% attains ideal performance: high water flux, high rejection of salt ions, and excellent structural integrity. Mechanistically, water permeability for highly cross-linked PA RO membranes depends on the temporary on-and-off channels that allow water molecules to jump from one cavity to another at high pressure. In addition, higher pressures cause rapid compaction of PA membranes’ free volume and membrane thickness. Membrane failure at high pressure is determined by the DC and MPD/TMC ratios-dependent compressive yield strength. In short, these findings provide physical insights for optimizing existing PA membranes and designing next-generation desalination membranes at the molecular level.

3D-printed PA RO membrane↗
DOE OSTI2018

Structure–Property of Lithium–Sulfur Nanoparticles via Molecular Dynamics Simulation

Lithium-sulfur (Li-S) batteries offer higher energy densities than most reported lithium-ion batteries. However, our understanding of Li-S battery is still largely unknown at the level of the nanoscale. Here, the structural properties of Li-S materials were investigated via molecular dynamics (MD) simulations using the ReaxFF force field. everal Li-S nanoparticles with different Li:S composition ratios (2:1 and 2:8) and various structures are studied. Our MD simulations show that, among the four structures we constructed for Li 2 S 8 nanoparticles, the core-shell structure is the most thermodynamically stable one during the charging (delithiation) process. In contrast to bulk crystal Li 2 S, we find the presence of mixed lithium sulfide and polysulfide species are common features for these Li-S (Li 2 S, Li 2 S 8 ) nanoparticles. The complex distribution of these sulfide and polysulfide speciation are dictated by both stoichiometry and local atomic structures in the nanoparticle. Finally, these findings will provide insight into further development of functionalized lithium-sulfur cathodes.

25 ENERGY STORAGE↗