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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 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

4D-STEM Mapping of Nanocrystal Reaction Dynamics and Heterogeneity in a Graphene Liquid Cell

Chemical reaction kinetics at the nanoscale are intertwined with heterogeneity in structure and composition. However, mapping such heterogeneity in a liquid environment is extremely challenging. Here, in this work, we integrate graphene liquid cell (GLC) transmission electron microscopy and four-dimensional scanning transmission electron microscopy to image the etching dynamics of gold nanorods in the reaction media. Critical to our experiment is the small liquid thickness in a GLC that allows the collection of high-quality electron diffraction patterns at low dose conditions. Machine learning-based data-mining of the diffraction patterns maps the three-dimensional nanocrystal orientation, groups spatial domains of various species in the GLC, and identifies newly generated nanocrystallites during reaction, offering a comprehensive understanding on the reaction mechanism inside a nanoenvironment. This work opens opportunities in probing the interplay of structural properties such as phase and strain with solution-phase reaction dynamics, which is important for applications in catalysis, energy storage, and self-assembly.

four-dimensional scanning transmission electron mi↗
DOE OSTI2024

Gut microbiota carbon and sulfur metabolisms support Salmonella infections

Abstract Salmonella enterica serovar Typhimurium is a pervasive enteric pathogen and ongoing global threat to public health. Ecological studies in the Salmonella impacted gut remain underrepresented in the literature, discounting microbiome mediated interactions that may inform Salmonella physiology during colonization and infection. To understand the microbial ecology of Salmonella remodeling of the gut microbiome, we performed multi-omics on fecal microbial communities from untreated and Salmonella-infected mice. Reconstructed genomes recruited metatranscriptomic and metabolomic data providing a strain-resolved view of the expressed metabolisms of the microbiome during Salmonella infection. These data informed possible Salmonella interactions with members of the gut microbiome that were previously uncharacterized. Salmonella-induced inflammation significantly reduced the diversity of genomes that recruited transcripts in the gut microbiome, yet increased transcript mapping was observed for seven members, among which Luxibacter and Ligilactobacillus transcript read recruitment was most prevalent. Metatranscriptomic insights from Salmonella and other persistent taxa in the inflamed microbiome further expounded the necessity for oxidative tolerance mechanisms to endure the host inflammatory responses to infection. In the inflamed gut lactate was a key metabolite, with microbiota production and consumption reported amongst members with detected transcript recruitment. We also showed that organic sulfur sources could be converted by gut microbiota to yield inorganic sulfur pools that become oxidized in the inflamed gut, resulting in thiosulfate and tetrathionate that support Salmonella respiration. This research advances physiological microbiome insights beyond prior amplicon-based approaches, with the transcriptionally active organismal and metabolic pathways outlined here offering intriguing intervention targets in the Salmonella-infected intestine.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2013

Hardness-based plasticity and fracture model for quench-hardenable boron steel (22MnB5)

A comprehensive strain hardening and fracture characterization of different grades of boron steel blanks has been performed, providing the foundation for the implementation into the modular material model (MMM) framework developed by Volkswagen Group Research for an explicit crash code. Due to the introduction of hardness-based interpolation rules for the characterized main grades, the hardening and fracture behavior is solely described by the underlying Vickers hardness. In other words, knowledge of the hardness distribution within a hot-formed component is enough to set up the newly developed computational model. The hardness distribution can be easily introduced via an experimentally measured hardness curve or via hardness mapping from a corresponding hot-forming simulation. For industrial application using rather coarse and computationally inexpensive shell element meshes, the user material model has been extended by a necking/post-necking model with reduced mesh-dependency as an additional failure mode. The present paper mainly addresses the necking/post-necking model.

36 MATERIALS SCIENCE↗
DOE OSTI2020

A geospatial model for the analysis of time-dependent land subsidence induced by reservoir depletion

Land subsidence due to fluid depletion is an outcome of physical processes operating across a wide range of time and length scales. Although geomechanical models are crucial to simulate reservoir compaction and predict its long-term fate, their use across large regions often bears prohibitive computational costs. To overcome this obstacle, this paper proposes a simplified modelling framework consisting of (i) a near-field numerical solver simulating the coupling between fluid flow and rock deformation with reference to a simplified one-dimensional geometry and (ii) a far-field geospatial algorithm mapping ground settlements across a region through the superposition of poroelastic computations at multiple wells. The model computes the delay between depletion history and reservoir compaction in proximity of a producing well by assuming basal depletion of a fluid-saturated deformable disk, while the Geertsma solution of nucleus of strain is used to extrapolate the impact of such time-varying reservoir compaction around the well. This approach has been used to back-analyze the spatio-temporal progression of subsidence at the Groningen gas field. The results are compared against measurements collected over 50 year of production at 25 benchmark locations scattered over an area of 900 km 2 . It is shown that coupled simulations based on average values of rock compressibility and permeability lead to nonlinear trends of subsidence evolution in good agreement with field measurements, while uncoupled analyses overpredict settlements by more than 70%. Lastly, synthetic forecasts based on different rates of depletion were provided. The results suggest that slower depletion rates lead to lower subsidence at a given time, and that residual subsidence may continue to develop for several decades after interruption of production activities.

58 GEOSCIENCES↗
DOE OSTI2024

Infrared Nanoimaging of Hydrogenated Perovskite Nickelate Memristive Devices

Solid-state devices made from correlated oxides, such as perovskite nickelates, are promising for neuromorphic computing by mimicking biological synaptic function. However, comprehending dopant action at the nanoscale poses a formidable challenge to understanding the elementary mechanisms involved. Here, we perform operando infrared nanoimaging of hydrogen-doped correlated perovskite, neodymium nickel oxide (H-NdNiO 3 , H-NNO), devices and reveal how an applied field perturbs dopant distribution at the nanoscale. This perturbation leads to stripe phases of varying conductivity perpendicular to the applied field, which define the macroscale electrical characteristics of the devices. Hyperspectral nano-FTIR imaging in conjunction with density functional theory calculations unveils a real-space map of multiple vibrational states of H-NNO associated with OH stretching modes and their dependence on the dopant concentration. Moreover, the localization of excess charges induces an out-of-plane lattice expansion in NNO which was confirmed by in situ X-ray diffraction and creates a strain that acts as a barrier against further diffusion. Our results and the techniques presented here hold great potential for the rapidly growing field of memristors and neuromorphic devices wherein nanoscale ion motion is fundamentally responsible for function.

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

Regulation of Yeast-to-Hyphae Transition in Yarrowia lipolytica

Many yeasts undergo a morphological transition from yeast-to-hyphal growth in response to environmental conditions. We used forward and reverse genetic techniques to identify genes regulating this transition in Yarrowia lipolytica . We confirmed that the transcription factor Yl msn2 is required for the transition to hyphal growth and found that signaling by the histidine kinases Yl chk1 and Yl nik1 as well as the MAP kinases of the HOG pathway (Yl ssk2 , Yl pbs2 , and Yl hog1 ) regulates the transition to hyphal growth. These results suggest that Y. lipolytica transitions to hyphal growth in response to stress through multiple kinase pathways. Intriguingly, we found that a repetitive portion of the genome containing telomere-like and rDNA repeats may be involved in the transition to hyphal growth, suggesting a link between this region and the general stress response.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

Large-scale maps of variable infection efficiencies in aquatic Bacteroidetes phage-host model systems: Variable phage-host infection interactions

Microbes drive ecosystem functioning and their viruses modulate these impacts through mortality, gene transfer and metabolic reprogramming. Despite the importance of virus-host interactions and likely variable infection efficiencies of individual phages across hosts, such variability is seldom quantified. In this paper, we quantify infection efficiencies of 38 phages against 19 host strains in aquatic Cellulophaga (Bacteroidetes) phage-host model systems. Binary data revealed that some phages infected only one strain while others infected 17, whereas quantitative data revealed that efficiency of infection could vary 10 orders of magnitude, even among phages within one population. This provides a baseline for understanding and modeling intrapopulation host range variation. Genera specific host ranges were also informative. For example, the Cellulophaga Microviridae, showed a markedly broader intra-species host range than previously observed in Escherichia coli systems. Further, one phage genus, Cba41, was examined to investigate nonheritable changes in plating efficiency and burst size that depended on which host strain it most recently infected. While consistent with host modification of phage DNA, no differences in nucleotide sequence or DNA modifications were detected, leaving the observation repeatable, but the mechanism unresolved. Overall, this study highlights the importance of quantitatively considering replication variations in studies of phage-host interactions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Mechanical behavior and texture development of over-aged and solution treated Al-Cu-Mg alloy during multi-directional forging

The effects of initial heat treatments, i.e. solution treating and over ageing, on deformation behavior of an age hardenable Al-Cu-Mg alloy, including mechanical properties and texture evolution, during multi-directional forging (MDF) are investigated. Hardness measurements, electron back scatter diffraction (EBSD) maps, and differential scanning calorimetry (DSC) are carried out. Mechanical behaviors of the alloy in terms of compressive stress and hardness test after MDF are investigated. In both solution treated and over-aged alloys, the compressive stress during MDF shows an increase up to the second pass, and by further straining the flow stress is decreased. However, shear and deformation bands are formed in both solution treated and over-aged alloys, the density of these instabilities in the solution treated alloy is higher than that in over-aged alloy. In the solution treated alloy, not only large particles induce deformation bands, but also the dynamically formed GPB zones/Cu-Mg co-clusters. Texture analysis shows that the shear component of C {001}<110> (Φ{sub 1} = 90°, Φ = 0°, Φ{sub 2} = 45°) is developed with 18 mrd during MDF of the over-aged alloy. In the solution treated alloy, due to the high density of deformation bands and different microchemistry of the matrix in comparison with that of the over-aged alloy, the Copper type texture component {112}<111> (Φ{sub 1} = 90°, Φ = 35°, Φ{sub 2} = 45°) is developed with 11 mrd.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Deterministic Fabrication of Large-Area, High-Crystallinity Oxide Moiré Superlattices

Oxide twistronics extends moiré engineering beyond van der Waals materials, offering a promising platform for accessing emergent interfacial phenomena arising from the strong coupling of lattice, charge, and orbital degrees of freedom in complex oxides. However, deterministic fabrication of high-crystallinity oxide moiré superlattices over large lateral dimensions remains challenging due to the three-dimensional bonding network of oxides. Here, we demonstrate a scalable, generalized fabrication strategy that enables the formation of high-crystallinity oxide moiré superlattices with clean, chemically bonded interfaces and precisely controlled twist angles down to nominal values of 0.1°, achieving subdegree twist-angle accuracy across large contiguous lateral dimensions approaching the millimeter scale. Using NaNbO3 as a model system, we show that the resulting interlayer coupling drives pronounced structural reconstruction that modifies both the phase structure and ferroelectric domain configuration. Synchrotron-based X-ray 3D reciprocal space mapping reveals the emergence of a single-phase state in twisted bilayers, in contrast to the mixed-phase structure observed in single-layer membranes prior to twist assembly. The structural signatures are further consistent with gradual lattice rotation distributed along the thickness direction that may accommodate interfacial shear strain, distinct from reconstruction observed in van der Waals moiré systems which primarily occurs through in-plane stacking rearrangement. This collective lattice response is correlated with twist-dependent nanoscale electromechanical modulations observed by piezoresponse force microscopy. These results establish a scalable materials platform for oxide twistronics and support the implementation of twist-engineered functionalities in practical, macroscale device architectures.

Ghanbari, Reza [North Carolina State University (N↗
DOE OSTI2016

Phase stability and B-site ordering in La{sub 2}NiMnO{sub 6} thin films

Thin films of multiferroic double-perovskite La{sub 2}NiMnO{sub 6} are prepared on (001)-oriented SrTiO{sub 3}, (La{sub 0.289}Sr{sub 0.712})(Al{sub 0.633}Ta{sub 0.356})O{sub 3}, and LaSrAlO{sub 4} substrates by pulsed laser deposition. Microstructure investigation by advanced electron microscopy shows that the La{sub 2}NiMnO{sub 6} films have a monoclinic structure on the SrTiO{sub 3} substrates and a rhombohedral structure on the (La{sub 0.289}Sr{sub 0.712})(Al{sub 0.633}Ta{sub 0.356})O{sub 3} and LaSrAlO{sub 4} substrates. Atomic-scale elemental maps of the monoclinic and rhombohedral phases reveal a short-range and/or partial ordering of the B-sites. In addition, domains and columnar grains are found in the films. Our results demonstrate that the phase and microstructure of the La{sub 2}NiMnO{sub 6} films can be tuned by epitaxial strains induced by different substrates.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Complete genome sequence and the expression pattern of plasmids of the model ethanologen Zymomonas mobilis ZM4 and its xylose-utilizing derivatives 8b and 2032

Zymomonas mobilis is a natural ethanologen being developed and deployed as an industrial biofuel producer. To date, eight Z. mobilis strains have been completely sequenced and found to contain 2-8 native plasmids. However, systematic verification of predicted Z. mobilis plasmid genes and their contribution to cell fitness has not been hitherto addressed. Moreover, the precise number and identities of plasmids in Z. mobilis model strain ZM4 have been unclear. The lack of functional information about plasmid genes in ZM4 impedes ongoing studies for this model biofuel-producing strain. In this study, we determined the complete chromosome and plasmid sequences of ZM4 and its engineered xylose-utilizing derivatives 2032 and 8b. Compared to previously published and revised ZM4 chromosome sequences, the ZM4 chromosome sequence reported here contains 65 nucleotide sequence variations as well as a 2400-bp insertion. Four plasmids were identified in all three strains, with 150 plasmid genes predicted in strain ZM4 and 2032, and 153 plasmid genes predicted in strain 8b due to the insertion of heterologous DNA for expanded substrate utilization. Plasmid genes were then annotated using Blast2GO, InterProScan, and systems biology data analyses, and most genes were found to have apparent orthologs in other organisms or identifiable conserved domains. To verify plasmid gene prediction, RNA-Seq was used to map transcripts and also compare relative gene expression under various growth conditions, including anaerobic and aerobic conditions, or growth in different concentrations of biomass hydrolysates. Overall, plasmid genes were more responsive to varying hydrolysate concentrations than to oxygen availability. Additionally, our results indicated that although all plasmids were present in low copy number (about 1-2 per cell), the copy number of some plasmids varied under specific growth conditions or due to heterologous gene insertion. The complete genome of ZM4 and two xylose-utilizing derivatives is reported in this study, with an emphasis on identifying and characterizing plasmid genes. Furthermore, plasmid gene annotation, validation, expression levels at growth conditions of interest, and contribution to host fitness are reported for the first time.

09 BIOMASS FUELS↗
DOE OSTI2020

Mapping of Texture and Phase Fractions in Heterogeneous Stress States during Multiaxial Loading of Biomedical Superelastic NiTi

Thermoelastic deformation mechanisms in polycrystalline biomedical-grade superelastic NiTi are spatially mapped using in situ neutron diffraction during multiaxial loading and heating. The trigonal R-phase is formed from the cubic phase during cooling to room temperature and subsequently deforms in compression, tension, and torsion. The resulting R-phase variant microstructure from the variant reorientation and detwinning processes are equivalent for the corresponding strain in tension and compression, and the variant microstructure is reversible by isothermal loading. The R-phase variant microstructure is consistent between uniaxial and torsional loading when the principal stress directions of the stress state are considered (for the crystallographic directions observed here). The variant microstructure evolution is tracked and the similarity in general behavior between uniaxial and torsional loading, in spite of the implicit heterogeneous stress state associated with torsional loading, pointed to the ability of the reversible thermoelastic transformation in NiTi to accommodate stress and strain mismatch with deformation. This ability of the R-phase, despite its limited variants, to accommodate stress and strain and satisfy strain incompatibility in addition to the existing internal stresses has significance for reducing irrecoverable deformation mechanisms during loading and cycling through the phase transformation.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Broadly neutralizing epitopes in the Plasmodium vivax vaccine candidate Duffy Binding Protein

Plasmodium vivax Duffy Binding Protein (PvDBP) is the most promising vaccine candidate for P. vivax malaria. The polymorphic nature of PvDBP induces strain-specific immune responses, however, and the epitopes of broadly neutralizing antibodies are unknown. These features hamper the rational design of potent DBP-based vaccines and necessitate the identification of globally conserved epitopes. Using X-ray crystallography, small-angle X-ray scattering, hydrogen-deuterium exchange mass spectrometry, and mutational mapping, we have defined epitopes for three inhibitory mAbs (mAbs 2D10, 2H2, and 2C6) and one noninhibitory mAb (3D10) that engage DBP. These studies expand the currently known inhibitory epitope repertoire by establishing protective motifs in subdomain three outside the receptor-binding and dimerization residues of DBP, and introduce globally conserved protective targets. All of the epitopes are highly conserved among DBP alleles. In conclusion, the identification of broadly conserved epitopes of inhibitory antibodies provides critical motifs that should be retained in the next generation of potent vaccines for P. vivax malaria.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2014

Impact of deformation on the atomic structures and dynamics of a Cu-Zr metallic glass: A molecular dynamics study

Despite numerous studies on the atomic structures of Cu-Zr metallic glasses (MGs), their inherent structural ordering, e.g., medium-range order (MRO), remains difficult to describe. Specifically lacking is an understanding of how the MRO responds to deformation and the associated changes in atomic mobility. In this paper, we focus on the impact of deformation on MRO and associated effect on diffusion in a well-relaxed Cu 64.5 Zr 35.5 MG by molecular dynamics simulations. The Cu-Zr MG exhibits a larger elastic limit of 0.035 and a yield stress of 3.5 GPa. The cluster alignment method was employed to characterize the icosahedral short-range order (ISRO) and Bergman-type medium-range order (BMRO) in the models upon loading and unloading. From this analysis, we find the disruption of both ISRO and BMRO occurs as the strain reaches about 0.02, well below the elastic limit. Within the elastic limit, the total fractions of ISRO or BMRO can be fully recovered upon unloading. The diffusivity increases six to eight times in regions undergoing plastic deformation, which is due to the dramatic disruption of the ISRO and BMRO. As a result, by mapping the spatial distributions of the mobile atoms, we demonstrate the increase in atomic mobility is due to the extended regions of disrupted ISRO and more importantly BMRO.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Selection-enriched genomic loci (SEGL) reveals genetic loci for environmental adaptation and photosynthetic productivity in Chlamydomonas reinhardtii

This work demonstrates an approach to produce and select hybrid algal strains exhibiting increased photosynthetic productivity under multiple environmental conditions. This simultaneously addresses two major impediments to improving algal bioenergy production: 1) generating new genetic variants with improved performance; and 2) disentangling complex interactions between genetic and physiological factors contributing to these improvements. We pooled progeny generated from mating two environmental isolates of the green alga Chlamydomonas reinhardtii and cultured the pools under multiple environmental conditions. Strains from the outcompeting populations showed substantial (in some cases over 3 fold) increases in productivity over the parental lines under certain environments related to biomass production, including laboratory conditions as well as hyperoxia, fluctuating light, high salinity and high temperature. The results indicate that C. reinhardtii has remarkable, untapped, directed evolution capacity that may be harnessed using breeding and competition approaches. The populations were deep sequenced at multiple time points to identify “Selection-Enriched Genomic Loci” (SEGL) that accumulated in the populations, and thus likely confer increased fitness under the respective environmental conditions. With improved resolution, SEGL mapping can identify allelic combinations used for targeted breeding approaches, generating elite algal lines with multiple desirable traits, as well as to further understand the genetic and mechanistic bases of photosynthetic productivity. Increasing the photosynthetic efficiency of algae during biomass production is perhaps the most critical hurdle for economically sustainable algal based biofuels. This presents unique challenges because modifications designed to increase photosynthesis often result in decreased fitness, due to production of toxic reactive oxygen species when photosynthesis is not adequately regulated. These problems are exacerbated under natural and outdoor production environments because of the complex nature of photosynthesis and the multifaceted interactions between genetic, environmental and physiological factors. Here, we demonstrate a high throughput biotechnological screening approach that simultaneously produces algal strains with highly increased autotrophic productivity and identifies genomic loci contributing to these improvements. Our results demonstrate that Chlamydomonas reinhardtii exhibits high directed evolutionary capacity readily accessed through breeding and selection.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Nanoindentation Investigation of Chloride-Induced Stress Corrosion Crack Propagation in an Austenitic Stainless Steel Weld

Transgranular chloride-induced stress corrosion cracking (TGCISCC) is a mounting concern for the safety and longevity of arc welds on austenitic stainless steel (AuSS) nuclear waste storage canisters. Recent studies have shown the key role of crystallography in the susceptibility and propagation of TGCISCC in SS weldments. Given that crystallography underlies mechanical heterogeneities, the mechanical-crystallographic relationship during TGCISCC growth must be understood. In this study, welded SS 304L coupons are loaded in four-point bend fixtures and then boiled in magnesium chloride to initiate TGCISCC. Nanoindentation mapping is paired with scanning electron microscopy (SEM) electron backscatter diffraction (EBSD) to understand the correlation between grain orientation, grain boundaries, and hardening from TGCISCC propagation. The nanoindentation hardness of individual grains is found to not be a controlling factor for TGCISCC propagation. However, intragranular hardness is generally highest immediately around the crack due to localized strain hardening at the crack tip. This work shows that nanoindentation techniques can be useful in understanding CISCC behaviors when paired with electron microscopy.

36 MATERIALS SCIENCE↗
NASA NTRS1999

Quantifying Void Ratio Variation in Sand using Computed Tomography

A series of displacement-controlled, conventional, drained axisymmetric (triaxial) experiments were conducted on dry Ottawa sand specimens at very low effective confining stresses in a microgravity environment aboard the Space Shuttle during the NASA STS-89 mission. Post-flight analysis included studying the internal fabric and failure patterns of these specimens using Computed Tomography (CT). The CT scans of three specimens subjected to different compression levels (uncompressed specimen, a specimen compressed to 3.3% nominal axial strain (epsilon(sub a)), and a specimen compressed to 25% epsilon(sub a)) are presented to investigate the evolution of instability patterns and to quantify void ratio variation. The progress of failure is described and discussed. Also, specimens' densities were calibrated using standard ASTM procedures and void ratio spatial variation was calculated and represented by contour maps and histograms. The CT technique demonstrated good ability to detect specimen inhomogeneities, localization patterns, and quantifying void ratio variation within sand specimens.

Alshibli, Khalid A.↗
DOE OSTI2012

Structural analysis of Bacillus pumilus phenolic acid decarboxylase, a lipocalin-fold enzyme

The decarboxylation of phenolic acids, including ferulic and p-coumaric acids, to their corresponding vinyl derivatives is of importance in the flavoring and polymer industries. Here, the crystal structure of phenolic acid decarboxylase (PAD) from Bacillus pumilus strain UI-670 is reported. The enzyme is a 161-residue polypeptide that forms dimers both in the crystal and in solution. The structure of PAD as determined by X-ray crystallography revealed a -barrel structure and two -helices, with a cleft formed at one edge of the barrel. The PAD structure resembles those of the lipocalin-fold proteins, which often bind hydrophobic ligands. Superposition of structurally related proteins bound to their cognate ligands shows that they and PAD bind their ligands in a conserved location within the -barrel. Analysis of the residue-conservation pattern for PAD-related sequences mapped onto the PAD structure reveals that the conservation mainly includes residues found within the hydrophobic core of the protein, defining a common lipocalin-like fold for this enzyme family. A narrow cleft containing several conserved amino acids was observed as a structural feature and a potential ligand-binding site.

59 BASIC BIOLOGICAL SCIENCES↗