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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 793 records · Page 44
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

New Solids in As-O-Mo, As(P)-O-Mo(W) and As(P)-O-Nb(W) Systems That Exhibit Nonlinear Optical Properties

Interactions between well-mixed fine powders of As 2 O 3 , P 2 O 5 , MoO 3 , WO 3 and Nb 2 O 5 at different stoichiometry in quartz ampoules under vacuum at ~1000 °C in the presence of metallic molybdenum (or niobium), over several weeks, led to shiny dichroic crystalline materials being formed in cooler parts of the reaction vessel. An addition of small quantities of metals-Mo or Nb-was made with the aim of partially reducing their highly oxidized Mo(VI), W(VI) or Nb(V) species to corresponding Mo(V), W(V) and Nb(IV) centers, in order to form mixed valence solids. Sublimed crystals of four new compounds were investigated using a variety of techniques, with prime emphasis on the X-ray analysis, followed by spectroscopy (diffusion reflectance, IR, Raman and EPR), second harmonic generation (SHG), thermal analysis under N 2 and air atmosphere, and single crystals electrical conductivity studies. The results evidenced the formation of new complex solids of previously unknown compositions and structures. Three out of four compounds crystallized in non-centrosymmetric space groups and represent layered 2D polymeric puckered structures that being stacked on each other form 3D lattices. All new solids exhibit strong second-harmonic-generation (SHG effect; based on YAG 1064 nm tests with detection of 532 nm photons), and a rare photosalient effect when crystals physically move in the laser beam. Single crystals’ electrical conductivity of the four new synthesized compounds was measured, and the results showed their semiconductor behavior. Values of band gaps of these new solids were determined using diffusion reflectance spectroscopy in the visible region. Aspects of new solids’ practical usefulness are discussed.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Water Formation Reaction under Interfacial Confinement: Al0.25Si0.75O2 on O-Ru(0001)

Confined nanosized spaces at the interface between a metal and a seemingly inert material, such as a silicate, have recently been shown to influence the chemistry at the metal surface. In prior work, we observed that a bilayer (BL) silica on Ru(0001) can change the reaction pathway of the water formation reaction (WFR) near room temperature when compared to the bare metal. In this work, we looked at the effect of doping the silicate with Al, resulting in a stoichiometry of Al0.25Si0.75O2. We investigated the kinetics of WFR at elevated H2 pressures and various temperatures under interfacial confinement using ambient pressure X-ray photoelectron spectroscopy. The apparent activation energy was lower than that on bare Ru(0001) but higher than that on the BL-silica/Ru(0001). The apparent reaction order with respect to H2 was also determined. The increased residence time of water at the surface, resulting from the presence of the BL-aluminosilicate (and its subsequent electrostatic stabilization), favors the so-called disproportionation reaction pathway (*H2O + *O ↔ 2 *OH), but with a higher energy barrier than for pure BL-silica.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A Facile Aqueous Solution Route for the Growth of Chalcogenide Perovskite BaZrS 3 Films

The prototypical chalcogenide perovskite, BaZrS 3 (BZS), with its direct bandgap of 1.7–1.8 eV, high chemical stability, and strong light–matter interactions, has garnered significant interest over the past few years. So far, attempts to grow BaZrS 3 films have been limited mainly to physical vapor deposition techniques. Here, we report the fabrication of BZS thin films via a facile aqueous solution route of polymer-assisted deposition (PAD), where the polymer-chelated cation precursor films were sulfurized in a mixed CS 2 and Ar atmosphere. The formation of a single-phase polycrystalline BZS thin film at a processing temperature of 900 °C was confirmed by X-ray diffraction and Raman spectroscopy. The stoichiometry of the films was verified by Rutherford Backscattering spectrometry and energy-dispersive X-ray spectroscopy. The BZS films showed a photoluminescence peak at around 1.8 eV and exhibited a photogenerated current under light illumination at a wavelength of 530 nm. Temperature-dependent resistivity analysis revealed that the conduction of BaZrS 3 films under the dark condition could be described by the Efros–Shklovskii variable range hopping model in the temperature range of 60–300 K, with an activation energy of about 44 meV.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Data-Driven Tailoring Optimization of Thermoset Polymers Using Ultrasonics and Machine Learning

Thermoset polymers are highly demanded for their structural robustness, thermal stability, and chemical resistance. Tailoring the properties of these polymers for high-performance applications is often preferred to designing brand-new polymers. However, the traditional destructive techniques used to characterize their properties as a function of manufacturing parameters are expensive and time-consuming. A novel non-destructive, data-driven method leveraging ultrasonics and machine learning techniques to tailor the properties of thermosets as a function of the manufacturing parameters is demonstrated. Thermoset epoxy samples with varying curing temperatures (15–40 °C) and curing agent amounts (±40%) were manufactured and tested. Their curing kinetics were monitored by determining the sound speed in the material in real time, while the longitudinal modulus of the samples was determined post-cure. Machine learning models were developed using a k-nearest neighbors algorithm. These models were implemented to predict the curing and final elastic properties using the manufacturing parameters, i.e., stoichiometry and curing temperature, and vice versa. Understanding and modeling how these parameters affect the cure kinetics and final properties will allow for efficient and reliable optimization of thermoset tailoring and manufacturing.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Isolation of Histone from Sorghum Leaf Tissue for Top Down Mass Spectrometry Profiling of Potential Epigenetic Markers

Histones belong to a family of highly conserved proteins in eukaryotes. They pack DNA into nucleosomes as functional units of chromatin. Post-translational modifications (PTMs) of histones, which are highly dynamic and can be added or removed by enzymes, play critical roles in regulating gene expression. In plants, epigenetic factors including histone PTMs are related to their adaptive responses to the environment. Understanding the molecular mechanisms of epigenetic control can bring unprecedented opportunities for engineering solutions to increase the resilience of crops to climate change. Herein, we describe a protocol to isolate the nuclei and purify histones from sorghum leaf tissue. The extracted histones can be analyzed as their intact forms by top-down mass spectrometry (MS) coupled to online reversed-phase (RP) liquid chromatography (LC). Combinations and stoichiometry of multiple PTMs on the same histone proteoform can be readily identified. In addition, histone tail clipping can be detected using the top-down LC-MS workflow thus yielding the global PTM profile of core histones (H4, H2A, H2B, H3). By comparing the PTM profile among samples corresponding to different conditions (e.g. drought vs. control), potential epigenetic marks can be discovered as targets for further characterization using approaches such as chromatin immunoprecipitation – sequencing (ChIP-seq).

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Effects of Critical Compression Ratio on Rating Gasoline Knock Propensity

It is common practice in the automotive industry to explore the knock limits of fuels on an engine by a comparison of the knock limited spark advance (KLSA) at threshold knock intensity. However, the knock propensity of gasolines can be rated by changing one of three metrics on a variable compression ratio Cooperative Fuels Research (CFR) octane rating engine while holding the other two variables constant: knock intensity, spark timing, and critical compression ratio. The operational differences between the standard research octane number (RON) rating and modern engine operation have been explored in three parts. The first part focused on the effects of lambda and knock characterization. The second part studied the effects of spark timing. This third part explores the knock ratings of several gasolines by comparing the critical compression ratios at constant combustion phasing and knock intensity. The threshold knock intensity was based on the standard octane rating D1 pickup or by maximum amplitude of pressure oscillations (MAPO) measured by a piezoelectric cylinder pressure transducer. Several Fuels for Advanced Combustion Engines (FACE) gasolines, primary reference fuels (PRFs), and toluene standardization fuels (TSFs) were tested on a CFR octane rating engine with advanced data acquisition equipment and a piezoelectric cylinder pressure transducer. These tests deviated from the ASTM D2699 standard octane rating procedure. For each test fuel, the CFR engine was operated at stoichiometry at a constant combustion phasing (CA50) and the compression ratio was modified until a threshold knock intensity was realized. It was found that the chemical composition of the fuels affected the relationship of critical compression ratios between the D1 knockmeter and piezoelectric pressure transducer knock intensity thresholds, as well as the measured combustion maximum pressure rise rate and spark timing setting for constant CA50. For highly aromatic fuels tested at a constant MAPO knock intensity threshold, it was found that the maximum pressure rise rate was two to three times higher than that of highly paraffinic fuels with similar RON and the spark advance was several crank angle degrees less for constant combustion phasing.

Kolodziej, Christopher P↗
DOE OSTI2024

Data for "Integrated ab initio modelling of atomic order and magnetic anisotropy for rare-earth-free magnet design: effects of alloying additions in L1 0 FeNi."

We describe an integrated modelling approach to accelerate the search for novel, single-phase, multicomponent materials with high magnetocrystalline anisotropy (MCA). For a given system we predict the nature of atomic ordering, its dependence on the magnetic state, and then proceed to describe the consequent MCA, magnetisation, and magnetic critical temperature (Curie temperature). Crucially, within our modelling framework, the same ab initio description of a material’s electronic structure determines all aspects. We demonstrate this holistic method by studying the effects of alloying additions in FeNi, examining systems with the general stoichiometries Fe 4 Ni 3 X and Fe 3 Ni 4 X, for additives including X = Pt, Pd, Al, and Co. The atomic ordering behaviour predicted on adding these elements, fundamental for determining a material’s MCA, is rich and varied. Equiatomic FeNi has been reported to require ferromagnetic order to establish the tetragonal L1 0 order suited for significant MCA. Our results show that when alloying additions are included in this material, annealing in an applied magnetic field and/or below a material’s Curie temperature may also promote tetragonal order, along with an appreciable effect on the predicted hard magnetic properties.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Probability of Hydrogen Ignition: A Landscape Review and Gaps Assessment

The primary hazard of a leak from a hydrogen system is due to the immediate or delayed ignition of the fuel leading to a jet flame or explosion. Therefore, understanding the hydrogen ignition probability is critical for analyzing the risk of hydrogen systems. This report reviews the current understanding of hydrogen ignition mechanisms and methods for modeling their probability. The stoichiometry, ignition strength, and ignition source temperature are all important characteristics that can affect both the probability of ignition and the outcome of the subsequent combustion event. A brief review of diffusion ignition demonstrates that ignition probability models must account for seemingly spontaneous ignition of hydrogen in addition to scenarios where the ignition source is readily identified. State-of-the art models for both immediate and delayed ignition probabilities are presented, including different physical aspects of the scenarios (e.g., flow rate, ignition source characteristics) that are considered in the different modeling approaches. Current models often fail to account for the unique properties of hydrogen compared to other fuels, and most lack rigorous validation with hydrogen as a fuel. A fault tree framework is proposed to systematically evaluate the probability of ignition by integrating various ignition mechanisms and their uncertainties. Furthermore, this type of framework could enable additional insights into the most important mechanisms and would enable uncertainty quantification in risk assessment modeling. Recommendations for future research include the need for experimental validation of ignition models and the development of comprehensive methodologies that incorporate the specifics of hydrogen behavior in real-world scenarios.

hydrogen↗
DOE OSTI2022

The molecular mechanism of load adaptation by branched actin networks

Branched actin networks are self-assembling molecular motors that move biological membranes and drive many important cellular processes, including phagocytosis, endocytosis, and pseudopod protrusion. When confronted with opposing forces, the growth rate of these networks slows and their density increases, but the stoichiometry of key components does not change. The molecular mechanisms governing this force response are not well understood, so we used single-molecule imaging and AFM cantilever deflection to measure how applied forces affect each step in branched actin network assembly. Although load forces are observed to increase the density of growing filaments, we find that they actually decrease the rate of filament nucleation due to inhibitory interactions between actin filament ends and nucleation promoting factors. The force-induced increase in network density turns out to result from an exponential drop in the rate constant that governs filament capping. The force dependence of filament capping matches that of filament elongation and can be explained by expanding Brownian Ratchet theory to cover both processes. We tested a key prediction of this expanded theory by measuring the force-dependent activity of engineered capping protein variants and found that increasing the size of the capping protein increases its sensitivity to applied forces. In summary, we find that Brownian Ratchets underlie not only the ability of growing actin filaments to generate force but also the ability of branched actin networks to adapt their architecture to changing loads.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1972

Superconductivity in the alkali metal intercalates of molybdenum disulphide

The complete series of alkali metals, lithium through cesium, have been intercalated into molybdenum disulphide, using both the liquid ammonia and vapor techniques. All the intercalates with the exception of lithium yielded full superconducting transitions with onset temperatures of 6 K for AxMoS2(Ax=K,Rb,Cs) and 4 K for BxMoS2(Bx=Li,Na). The superconducting transition for lithium was incomplete down to 1.5 K. Stoichiometries and unit cell parameters have been determined for the intercalation compounds. Both rhombohedral and hexagonal polymorphs of MoS2 have been intercalated and found to exhibit the same superconductivity behavior. The nature of the extraneous superconducting transition of some intercalated samples on exposure to air was elucidated.

Somoano, R. B.↗
NASA NTRS1972

Solid-gas phase equilibria and thermodynamic properties of cadmium selenide.

Accurate vapor pressures are determined through direct weight loss measurements using the Knudsen effusion technique. The experimental data are evaluated by establishing the mode of vaporization and determining the heat capacity of cadmium selenide at elevated temperatures. Additional information is obtained through a second- and third-law evaluation of data, namely, the heat of formation and the absolute entropy of cadmium selenide. A preferential loss of selenium during the initial heating of CdSe is observed, which leads to a deviation in stoichiometry.

Sigai, A. G.↗
NASA NTRS1972

Development of space stable semitransparent polyquinoxaline films

Three polyphenylquinoxalines underwent preliminary study for potential use as coatings on aircraft and spacecraft. These polymers were prepared from the reaction of 3,3 prime, 4,4 prime-tetraaminodiphenyl ether with p,p prime-oxydibenzil and with m -bis (phenylglyoxalyl) benzene and from the reaction of 3,3 prime, 4,4 prime-tetraaminodiphenylsulfone with p,p prime-oxydibenzil. High purity reactants and solvents were used in polymer preparation to minimize color in the polymer films. High molecular weight polymers were prepared at ambient temperature at 12 to 15 percent concentration by upsetting the stoichiometry by 0.5 to 1.0 percent in favor of the bis (1,2-dicarbonyl) reactant. A portion of each polymer was endcapped with benzil and with o-phenylenediamine. Certain properties of the endcapped and unendcapped versions of each polymer are compared. Uniform films of 2.0 and 0.1 mil thickness were cast from solutions of the unendcapped and endcapped versions of each of the three polymers.

Hergenrother, P. M.↗