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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 1,279 records · Page 71
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Alteration trends and geochemical source region characteristics preserved in the fluviolacustrine sedimentary record of Gale crater, Mars

The Mars Science Laboratory’s Chemistry and Camera (ChemCam) instrument suite on-board the Curiosity rover has analysed ~1200 sedimentary targets during the mission up to sol 1482. These targets have included sedimentary rock, diagenetic features (e.g., fracture-associated alteration halos, mineral veins, nodules, and erosion resistant raised ridges), active aeolian fines, soils and float. We have isolated ChemCam geochemical trends relating to diagenetic features and alteration products from those of the sedimentary rock in order to identify the compositional characteristics of Gale crater’s sediment source regions. The effects of grain size variation on sedimentary unit geochemistry have been taken into account by grouping and analysing geological units according to grain size. With obvious diagenetic features removed from the database, and predominately isochemical aqueous alteration inferred for the Mt Sharp Group samples, we propose that source region composition is a stronger source of geochemical change between the Bradbury and Mt Sharp Groups than open-system alteration. Additionally, a lack of correlation between the Chemical Index of Alteration (CIA) values and SiO 2 , MgO or FeO T indicates that the slight increase in chemical weathering of the Mt Sharp Group sediments was insufficient to overprint sediment source compositional signatures. This has led to the identification of five unique igneous endmember compositions which we hypothesise to have contributed to Gale crater’s stratigraphic record. These endmembers are: (1) a subalkaline basalt, compositionally similar to the tholeiitic Adirondack Class basalts of Gusev crater, and dominant within the finer grained units up to the base of Mt Sharp; (2) a trachybasalt, mostly identified within conglomerate units from the Darwin waypoint to the base of Mt Sharp; (3) a potassium-rich volcanic source, determined from strong potassium enrichment and a high abundance of sanidine that is most dominant in the fluvial sandstones and conglomerates of the Kimberley formation; (4) a highly evolved, silica-rich igneous source that correlates with the presence of tridymite, and is recorded in the lacustrine mudstone of Mt Sharp’s Marias Pass locality; and, (5) a fractionated, relatively SiO 2 -rich subalkaline basalt, seen to have influenced the composition of mudstone deposited in the lower part of the Mt Sharp Group. Endmembers (1), (2), (3), and (4) have previously been identified at specific waypoints along the rover’s traverse, but we show that their influence extends throughout Gale’s stratigraphic record. The occurrence of detected endmembers is also strongly correlated with stratigraphic position, which suggests changing sediment source regions with time. We conclude that Gale sediment provenances were much more varied than suggested by the largely homogenous, globally-distributed Martian basalt inferred from orbit, showing that complex magmatic assemblages exist within the ancient highland crust surrounding Gale.

58 GEOSCIENCES↗
DOE OSTI2022

The effects of sequential hydrothermal-mechanical refining pretreatment on cellulose structure changes and sugar recoveries

The recalcitrance of lignocellulosic biomass necessitates an efficient pretreatment protocol for operating a successful cellulosic biorefinery. It is critical to improve cellulose accessibility for hydrolysis and fermentation by altering the plant cell wall’s physical structure and chemical composition. Sequential hydrothermal-mechanical refining pretreatment (HMR) allows efficient recovery of cellulosic sugars without utilizing any hazardous chemicals. HMR has been successfully applied to Liberty switchgrass, a bioenergy cultivar released by the USDA, and now it is being applied to oilcane, a recently developed transgenic sugarcane variety engineered to accumulate lipids in its vegetative tissues. Sugar yields of oilcane bagasse (OCB) and switchgrass (SG) treated with HMR are 96.4% and 75.4%, respectively. This study sought to correlate cellulosic sugar yields with structural changes within the cell wall caused by HMR on two distinct bioenergy crops. Simon’s staining technique for the specific surface area analysis showed that HMR increased the specific surface area of pretreated biomass residues by 80–112%. In addition, ATR-FTIR was performed to determine the effects of HMR on physical structures based on the total crystallinity index (TCI) and hydrogen bonding intensity (HBI). Irrespective of biomass type, HMR decreased the initial crystalline cellulose contents of untreated biomass residues by 3.5% and reduced TCI and HBI by 7–13%. Here, the study found that sugar yields were negatively correlated to reducing values of hydrogen bonding intensity, crystalline cellulose content, and total crystallinity index.

09 BIOMASS FUELS↗
DOE OSTI2025

Benchmarking large language models for materials synthesis: The case of atomic layer deposition

In this work, we introduce an open-ended question benchmark, ALDbench, to evaluate the performance of large language models (LLMs) in materials synthesis, and, in particular, in the field of atomic layer deposition, a thin film growth technique used in energy applications and microelectronics. Our benchmark comprises questions with a level of difficulty ranging from the graduate level to domain expert current with the state of the art in the field. Human experts reviewed the questions along the criteria of difficulty and specificity, and the model responses along four different criteria: overall quality, specificity, relevance, and accuracy. We ran this benchmark on an instance of OpenAI’s GPT-4o. The responses from the model received a composite quality score of 3.7 on a 1–5 scale, consistent with a passing grade. However, 36% of the questions received at least one below average score. An in-depth analysis of the responses identified at least five instances of suspected hallucination. Finally, we observed statistically significant correlations between the difficulty of the question and the quality of the response, the difficulty of the question and the relevance of the response, the specificity of the question, and the accuracy of the response as graded by the human experts. Furthermore, this emphasizes the need to evaluate LLMs across multiple criteria beyond difficulty or accuracy.

Artificial intelligence↗
DOE OSTI2019

Theory of Surface Forces in Multivalent Electrolytes

Aqueous electrolyte solutions containing multivalent ions exhibit various intriguing properties, including attraction between like-charged colloidal particles, which results from strong ion–ion correlations. In contrast, the classical Derjaguin–Landau–Verwey–Overbeek theory of colloidal stability, based on the Poisson–Boltzmann mean-field theory, always predicts a repulsive electrostatic contribution to the disjoining pressure. Here, we formulate a general theory of surface forces, which predicts that the contribution to the disjoining pressure resulting from ion–ion correlations is always attractive and can readily dominate over entropic-induced repulsions for solutions containing multivalent ions, leading to the phenomenon of like-charge attraction. Ion-specific short-range hydration interactions, as well as surface charge regulation, are shown to play an important role at smaller separation distances but do not fundamentally change these trends. The theory is able to predict the experimentally observed strong cohesive forces reported in cement pastes, which result from strong ion–ion correlations involving the divalent calcium ion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1992

Electronic Still Camera

A handheld, programmable, digital camera is disclosed that supports a variety of sensors and has program control over the system components to provide versatility. The camera uses a high performance design which produces near film quality images from an electronic system. The optical system of the camera incorporates a conventional camera body that was slightly modified, thus permitting the use of conventional camera accessories, such as telephoto lenses, wide-angle lenses, auto-focusing circuitry, auto-exposure circuitry, flash units, and the like. An image sensor, such as a charge coupled device ('CCD') collects the photons that pass through the camera aperture when the shutter is opened, and produces an analog electrical signal indicative of the image. The analog image signal is read out of the CCD and is processed by preamplifier circuitry, a correlated double sampler, and a sample and hold circuit before it is converted to a digital signal. The analog-to-digital converter has an accuracy of eight bits to insure accuracy during the conversion. Two types of data ports are included for two different data transfer needs. One data port comprises a general purpose industrial standard port and the other a high speed/high performance application specific port. The system uses removable hard disks as its permanent storage media. The hard disk receives the digital image signal from the memory buffer and correlates the image signal with other sensed parameters, such as longitudinal or other information. When the storage capacity of the hard disk has been filled, the disk can be replaced with a new disk.

Holland, S. Douglas↗
NASA NTRS1977

Identification and measurement of combustion noise from a turbofan engine using correlation and coherence techniques

Fluctuating pressure measurements within the combustor and tailpipe of a turbofan engine are made simultaneously with far field acoustic measurements. The pressure measurements within the engine are accomplished with cooled semi-infinite waveguide probes utilizing conventional condenser microphones as the transducers. The measurements are taken over a broad range of engine operating conditions and for 16 far field microphone positions between 10 deg and 160 deg relative to the engine inlet axis. Correlation and coherence techniques are used to determine the relative phase and amplitude relationships between the internal pressures and far field acoustic pressures. The results indicate that the combustor is a low frequency source region for acoustic propagation through the tailpipe and out to the far field. Specifically, it is found that the relation between source pressure and the resulting sound pressure involves a 180 deg phase shift. The latter result is obtained by Fourier transforming the cross correlation function between the source pressure and acoustic pressure after removing the propagation delay time. Further, it is found that the transfer function between the source pressure and acoustic pressure has a magnitude approximately proportional to frequency squared. These results are shown to be consistent with a model using a modified source term in Lighthill's turbulence stress tensor, wherein the fluctuating Reynolds stresses are replaced with the pressure fluctuations due to fluctuating entropy.

Karchmer, A. M.↗
DOE OSTI2018

Stochastic reconstructions of spectral functions: Application to lattice QCD

Here, we present a detailed study of the applications of two stochastic approaches, stochastic optimization method (SOM) and stochastic analytical inference (SAI), to extract spectral functions from Euclidean correlation functions. SOM has the advantage that it does not require prior information. On the other hand, SAI is a more generalized method based on Bayesian inference. Under mean field approximation SAI reduces to the often-used maximum entropy method (MEM), and for a specific choice of the prior SAI becomes equivalent to SOM. To test the applicability of these two stochastic methods to lattice QCD, Firstly, we apply these methods to various reasonably chosen model correlation functions, and present detailed comparisons of the reconstructed spectral functions obtained from SOM, SAI and MEM. Next, we present similar studies for charmonia correlation functions obtained from lattice QCD computations using clover-improved Wilson fermions on large, fine, isotropic lattices at 0:75 and 1:5 T c , T c being the deconfinement transition temperature of a pure gluon plasma. We find that SAI and SOM give consistent results to MEM at these two temperatures.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1980

Abundance correlations among comets

Results of narrowband filter photometry are presented for comets 1977g, 1978b, 1978f, 1978j, 1979c, and 1979i. There appears to be a remarkable homogeneity among comets with regard to the relative production rates for those species which are readily measured, specifically C2, CN, C3, and OH. Most comets appear to show identical relative abundances, except for a rather well-defined variation with heliocentric distance. Molecular production rates appear to be unrelated to either the emission-to-continuum (gas-to-dust) ratio or the dynamical age of the comet. The correlation with visual magnitudes is excellent, though the slope is not what could be intuitively expected.

Ahearn, M. F.↗
DOE OSTI2017

New Results on Short-Range Correlations in Nuclei

Nuclear dynamics at short distances is one of the most fascinating topics of strong interaction physics. The physics of it is closely related to the understanding of the role of the QCD in generating nuclear forces at short distances, as well as of the dynamics of the superdense cold nuclear matter relevant to the interior of neutron stars. The emergence of high-energy electron and proton beams has led to significant recent progress in high-energy nuclear scattering experiments investigating the short-range structure of nuclei. These experiments, in turn, have stimulated new theoretical studies resulting in the observation of several new phenomena specific to the short-range structure of nuclei. In this article, we review recent theoretical and experimental progress in studies of short-range correlations in nuclei and discuss their importance for advancing our understanding of the dynamics of nuclear interactions at short distances.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

A review of functions, attributes, properties and measurements for the quality control of proton exchange membrane fuel cell components

Quality control (QC) is an essential part of fuel cell technology industrialization, providing means to reduce cost of components, enhancing the reliability of the final product, and offering specification guidance for new entrants in the supply chain. The membrane electrode assembly (MEA), including membrane, catalyst layer (CL), and gas diffusion layer (GDL), as well as bipolar plate (BP), are key components of a proton exchange membrane (PEM) fuel cell, and the attributes of each component strongly correlate with the cell performance and longevity. To ensure the quality of the fuel cell, it is of great importance to characterize the properties with respect to the standardization of component/sub-component specifications. In collaboration with the fuel cell industry, this work aims at establishing compendiums of attributes, or so-called books of attributes, of key fuel cell components for the QC of PEM fuel cells through reviewing, identifying, categorizing, and prioritizing the main attributes/properties that determine their functionalities. The books of attributes for the major PEM fuel cell components include catalyst coated membrane (CCM) as a sub-assembly, GDL, and BP. To address the full spectrum of fuel cell components, gaskets and sub-gaskets are also included.

25 ENERGY STORAGE↗
DOE OSTI2019

Determining the Reliability of Measuring Mercury Cycling Gene Abundance with Correlations with Mercury and Methylmercury Concentrations

Methylmercury (MeHg) is a bioaccumulative toxic contaminant in many ecosystems but factors governing its production are poorly understood. Recent work has shown that the anaerobic microbial conversion of mercury (Hg) to MeHg requires the Hg-methylation genes hgcAB and that these genes can be used as biomarkers in PCR-based estimators of Hg-methylator abundance. In an effort to determine reliable methods for assessing hgcA abundance and diversity and linking it to MeHg concentrations, multiple approaches were compared including metagenomic shotgun sequencing, 16S rRNA gene pyrosequencing and cloning/sequencing hgcAB gene products. Hg-methylator abundance was also determined by quantitative hgcA qPCR amplification and metaproteomics for comparison to the above measurements. Samples from eight Hg-contaminated sites were examined over a range of total Hg (HgT; 0.03–14 mg kg-1 wet wt. soil) and MeHg (0.05–27 µg kg-1 wet wt. soil) concentrations. In the metagenome and amplicon sequencing of hgcAB diversity, the Deltaproteobacteria were the dominant Hg-methylators, while Firmicutes and methanogenic Archaea were typically ~50% less abundant. This was consistent with metaproteomics estimates where the Deltaproteobacteria were consistently higher. The 16S rRNA gene pyrosequencing did not have sufficient resolution to identify hgcAB+ species. Metagenomic and hgcAB results were similar for Hg-methylator diversity and showed a tractable relationship between Hg-methylating bacteria and soil Hg concentrations among similar environmental samples. However, clade-specific qPCR-based approaches for hgcA are only appropriate when comparing the abundance of a particular clade across various samples.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Bacterial diversity is positively correlated with soil heterogeneity

Plant and animal diversity generally increases with increasing environmental heterogeneity. Here, we test whether this relationship also holds for bacterial communities in soil. Specifically, we investi-gate whether invasive annual grasslands have reduced soil heterogeneity and, thereby, decreased bacterial alpha- and beta-diversity. Soils were sampled at nine sites within a 5-km stretch of Southern California, at five depths in three habitats, including non-native invasive annual grassland, native oak woodland, and native coastal sage scrub. We characterized soil heterogeneity as well as bacterial alpha- and beta-diversity by 16S ribosomal RNA sequencing. We found that invasive annual grasslands harbored less soil heterogeneity and reduced bacterial alpha-diversity relative to the two native woody habitats. Further, across all habi-tats and depths, bacterial alpha- and beta-diversity was positively related to soil heterogeneity. These results suggest that plant invasions associated with soil homogenization may lead to reduced microbial diversity.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

The effect of rare earth (RE 3+ ) ionic radii on transparent lanthanide-tellurite glass-ceramics: correlation between ‘hole-formalism’ and crystallization

Rare earth (RE) doped transparent tellurite glass-ceramics (GCs) are widely explored for their application as advanced photonic materials. Specifically, the growth of RE based “anti-glass” crystalline phases in transparent GCs enhances their effective functionality. Enormous studies on the properties of GCs revealed that optimization of glass composition and heat-treatment schedule are the foremost factors that affect the transparency of the GCs. Nevertheless, the direct effect of RE 3+ ions on the crystallization mechanism of glass has hardly been reported. Therefore, a base glass of the composition La 2 O 3 –Gd 2 O 3 –TiO 2 –TeO 2 (LGTT) is doped with RE 3+ ions (Ce 3+ , Pr 3+ , Nd 3+ , Sm 3+ , Eu 3+ , Tb 3+ , and Dy 3+ ) with varied ionic radii. Rietveld refinement from XRD of GCs confirms that (La/Gd) 2 Te 6 O 15 phases are precipitated, where dopants Ce, Pr and Nd occupy La sites, while Sm, Eu, Tb, and Dy occupy Gd sites. The configurational heat-capacity (ΔC p ) from DSC is found to be lower for larger ionic radii REs (Ce, Pr, Nd) than smaller ionic radii REs (Sm, Eu, Tb, Dy) thereby exhibiting higher chemical ordering followed by faster crystal growth rate in the former. However, the transparency retention profile of different RE-doped GCs follows the trend Eu:Tb > Sm:Dy > Nd > Pr > Ce, confirming the ionic radii effect. In addition to the ionic radii effect, in this work, we propose a ‘Hole-Formalism’ concept to explain the observed trend. It is further corroborated with an identical neutron diffraction pattern and ΔC p values for these ion pairs Sm 3+ : Dy 3+ (4f 5 : 4f 9 ) and Eu 3+ : Tb 3+ (4f 6 : 4f 8 ) results in a similar crystallization mechanism, transmission profile and fine-scale microstructures of these RE-based tellurite GCs.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Structural and dynamic properties of solvated hydroxide and hydronium ions in water from ab initio modeling

Predicting the asymmetric structure and dynamics of solvated hydroxide and hydronium in water from ab initio molecular dynamics (AIMD) has been a challenging task. The difficulty mainly comes from a lack of accurate and efficient exchange–correlation functional in elucidating the amphiphilic nature and the ubiquitous proton transfer behaviors of the two ions. By adopting the strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation functional in AIMD simulations, we systematically examine the amphiphilic properties, the solvation structures, the electronic structures, and the dynamic properties of the two water ions. In particular, we compare these results to those predicted by the PBE0-TS functional, which is an accurate yet computationally more expensive exchange–correlation functional. We demonstrate that the general-purpose SCAN functional provides a reliable choice for describing the two water ions. Specifically, in the SCAN picture of water ions, the appearance of the fourth and fifth hydrogen bonds near hydroxide stabilizes the pot-like shape solvation structure and suppresses the structural diffusion, while the hydronium stably donates three hydrogen bonds to its neighbors. We apply a detailed analysis of the proton transfer mechanism of the two ions and find the two ions exhibit substantially different proton transfer patterns. In conclusion, our AIMD simulations indicate that hydroxide diffuses more slowly than hydronium in water, which is consistent with the experimental results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

An Adsorptive Membrane Platform for Precision Ion Separation: Membrane Design and First‐Principles Studies

One of the key challenges in separation science is the lack of precise ion separation methods and mechanistic understanding crucial for efficiently recovering critical materials from complex aqueous matrices. Herein, first-principles electronic structure calculations and in situ Raman spectroscopy are studied to elucidate the factors governing ion discrimination in an adsorptive membrane specifically designed for transition metal ion separation. Density functional theory calculations and in situ Raman data jointly reveal the thermodynamically favorable binding preferences and detailed adsorption mechanisms for competing ions. How membrane binding preferences correlate with the electronic properties of ligands is explored, such as orbital hybridization and electron localization. The findings underscore the importance of the phenolate group in oxime ligands for achieving high selectivity among competing transition metal ions. In-depth understanding on which specific atomistic site within the microenvironment of metal-ligand binding pockets governs the ion discrimination behaviors of the host will build a solid foundation to guide the rational design of next-generation materials for precision separation essential for energy technologies and environment remediation. In tandem, synthetic controllability is demonstrated to transform 3D micrometer-scale crystals to a 2D crystalline selective layer in membranes, paving the way for more precise and sustainable advances in separation science.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Genetic correlations between switchgrass performance in sward conditions and surrogate measures

Switchgrass (Panicum virgatum L.) breeders use spaced-seedling plots for evaluations of biomass yield, but prior studies are ambiguous about the relationship between performance in spaced plots and commercial seeded sward performance. This study used a split-plot incomplete block design to evaluate 52 half-sib switchgrass families across two years to determine the correlations among four different plot types (including seeded swards) and four individual plant traits. Plots (1.62 m 2 ) that contained 3, 6, and 18 plants had mean yields of 5.92, 8.04, and 11.06 Mg ha –1 , respectively, while seeded-sward plots had a mean of 5.37 Mg ha –1 . In a mixed-model analysis including family-, year-, and plot-type interactions with a spatial-spline correction, the largest proportion of family variance was accounted for by the main family effect (48%), while the plot type-by-family effect was only 17% of family variance. These results indicate that spaced-plant plots are reasonable surrogates for biomass performance in sward conditions. Yield reliability was 0.50 across all plot types with a mean of 0.46 for individual plot types. Surrogates for sward yield varied due to genetic background of the families. Yield of families derived from the Liberty cultivar (n = 32) had genetic correlations with winter survivorship scores (0.66). Diverse lowland ecotype families (n = 20) had genetic correlations with plant height and heading date. This study highlighted a major difference in performance among the plot types, specifically that seeded swards have depressed yield due to high plant density. This should encourage further research for the mechanism behind this difference in performance.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Preparation and redox properties of fluorinated 1,3-diphenylisobenzofurans

Eleven fluorinated 1,3-diphenylisobenzofurans, materials that are promising to perform efficient singlet fission, have been synthesized and their electrochemical reduction and oxidation in non-aqueous dimethylformamide examined. The redox properties are not changed continuously with increasing number of fluorine substituents but there are some qualitative turns in behavior for specific types of substitution revealing a discontinuity requiring deeper investigation. The DFT calculations confirm the trends observed experimentally by correlation of experimental and calculated data. In conclusion, the differences between the geometries of the neutral species and their radical ions were computed and rationalized.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

The physiochemical alteration of flax fibers structuring components after different scouring and bleaching treatments

Scouring and bleaching are essential steps in flax yarn production; however, in many cases, these treatments have relatively low selectivity on non-cellulosic polysaccharides (NCPs) and lignin. Herein, the specific chemical properties of flax fibers through a variety of scouring and/or bleaching procedures are reviewed to understand their correlations with the mechanical and morphological characteristics. The hydrolysis behaviors of hemicellulose and lignin are different from those of cellulose during chlorine-alkali-oxygen (Cl-AO), enzyme-alkali-oxygen (EAO), and alkali-oxygen (AO) treatments, while the structural hemicellulose polysaccharides fractions were not affected by acid pretreatment followed by alkali scouring (AA) treatment. It was found that the unbleached AA treatment improved scouring efficiency to the greatest extent by decreasing 73.3 % of hemicellulose content and 59.8 % of lignin content compared to the untreated flax fibers and obtained the highest tensile strength (6.58 cN/dtex) and elongation (3.73 %). Delignification was more crucial on fiber tenacity and fineness than hemicellulose removal (R 2 = 0.71, 0.79 vs R 2 = 0.46, 0.61). Within the hemicellulose fractions, a corresponding beneficial relationship between the xylan (XYL) composition and flax fiber properties is presented. The correlation of GM and GGM contents in hemicellulose with flax fiber length was significant with R 2 value 0.97 and 0.99, respectively. This work provides insight into the hydrolysis behavior of hemicellulose and a basis for developing scouring and/or bleaching models that can predict fiber properties.

60 APPLIED LIFE SCIENCES↗