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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 1,189 records · Page 66
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

The role of titanium-oxo clusters in the sulfate process for TiO 2 production

TiO 2 is manufactured for white pigments, solar cells, self-cleaning surfaces and devices, and other photocatalytic applications. The industrial synthesis of TiO 2 entails: (1) the dissolution of ilmenite ore (FeTiO 3 ) in aqueous sulfuric acid which precipitates the Fe while retaining the Ti in solution, followed by (2) dilution or heating the Ti sulfate solution to precipitate the pure form of TiO 2 . The underlying chemistry of these processing steps remains poorly understood. Here we show that the dissolution of a simple Ti IV -sulfate salt, representative of the industrial sulfate process for the production of TiO 2 , immediately self-assembles into a soluble Ti-octadecameric cluster, denoted as {Ti 18 }. We observed {Ti 18 } in solution by small-angle X-ray scattering and Ti extended X-ray absorption fine structure (Ti-EXAFS) analysis, and ultimately crystallized it for absolute identification. The {Ti 18 } metal-oxo cluster was previously reported as a polycation; but shown here, it can also be a polyanion, dependent on the number of sulfate ligands it carries. After immediate self-assembly, the {Ti 18 }-cluster persists until TiO 2 precipitates, with no easily identified structural intermediates in the solution or solid state, despite the fact that the atomic arrangement of {Ti 18 } differs vastly from that of titania. The evolution from solution phase {Ti 18 } to precipitated TiO 2 nanoparticles was detailed by X-ray scattering and Ti-EXAFS. Here, we offer a hypothesis for the key mechanism of complete separation of Fe from Ti in the industrial sulfate process. These findings also highlight the emerging importance of the unusual Ti(Ti) 5 pentagonal building unit, featured in {Ti 18 } as well as other early d 0 transition metal-oxo clusters including Nb, Mo and W. Finally, this study presents an example of crystal growth mechanisms in which the observed “pre-nucleation cluster” does not necessarily predicate the structure of the precipitated solid.

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

Establishing structure-sensitivity of ceria reducibility: real-time observations of surface-hydrogen interactions

The first layer of atoms on an oxide catalyst provides the first sites for adsorption of reactants and the last sites before products or oxygen are desorbed. We employ a unique combination of morphological, structural, and chemical analyses of a model ceria catalyst with different surface terminations under an H 2 environment to unequivocally establish the effect of the last layer of atoms on surface reduction. (111) and (100) terminated epitaxial islands of ceria are simultaneously studied in situ allowing for a direct investigation of the structure–reducibility relationship under identical conditions. Kinetic rate constants of Ce 4+ to Ce 3+ transformation and equilibrium concentrations are extracted for both surface terminations. Unlike the kinetic rate constants, which are practically the same for both types of islands, more pronounced oxygen release, and overall higher reducibility were observed for (100) islands compared to (111) ones. The findings are in agreement with coordination-limited oxygen vacancy formation energies calculated by density functional theory. The results point out the important aspect of surface terminations in redox processes, with particular impact on the catalytic reactions of a variety of catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

The cosmic web around the Coma cluster from constrained cosmological simulations

Galaxy clusters in the Universe occupy the important position of nodes of the cosmic web. They are connected among them by filaments, elongated structures composed of dark matter, galaxies, and gas. The connection of galaxy clusters to filaments is important, as it is related to the process of matter accretion onto the former. For this reason, investigating the connections to the cosmic web of massive clusters, especially well-known ones for which a lot of information is available, is a hot topic in astrophysics. In a previous work, we performed an analysis of the filament connections of the Coma cluster of galaxies, as detected from the observed galaxy distribution. In this work we resort to a numerical simulation whose initial conditions are constrained to reproduce the local Universe, including the region of the Coma cluster to interpret our observations in an evolutionary context. We detect the filaments connected to the simulated Coma cluster and perform an accurate comparison with the cosmic web configuration we detect in observations. We perform an analysis of the halos’ spatial and velocity distributions close to the filaments in the cluster outskirts. We conclude that, although not significantly larger than the average, the flux of accreting matter on the simulated Coma cluster is significantly more collimated close to the filaments with respect to the general isotropic accretion flux. This paper is the first example of such a result and the first installment in a series of publications which will explore the build-up of the Coma cluster system in connection to the filaments of the cosmic web as a function of redshift.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Determination of the dehydration pathway in a flexible metal–organic framework by dynamic in situ x-ray diffraction

Understanding guest exchange processes in metal–organic frameworks is an important step toward the rational design of functional materials with tailor-made properties. The dehydration of the flexible metal-organic framework [Co(AIP)(bpy)0.5(H2O)]•2H2O was studied by novel in situ dynamic x-ray diffraction techniques. The complex mechanism of dehydration, along with the as-yet unreported metastable structures, was determined. The structural information obtained by the application of these techniques helps to elucidate the important guest–host interactions involved in shaping the structural landscape of the framework lattice and to highlight the importance of utilizing this technique in the characterization of functional framework materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Towards an Agent-Based Blackboard System for Reactor Design Optimization

The field of reactor design is rich with opportunities for applications of computational optimization algorithms; these applications can range from preliminary core design to reactor shuffling patterns. Many of these schemes rely on sets of previously generated solutions (sometimes referred to as “generations”) to inform future decisions. While it is important to build upon prior knowledge, this process requires a full generation of solutions to be formed before future solutions can be examined. Rather than relying on a generational scheme to perform an optimization, we propose using an agent-based approach in conjunction with a blackboard framework for performing reactor design optimizations. Utilizing an agent-based approach allows agents to perform tasks independently, while retaining the ability to build off of previous solutions. We develop an agent-based blackboard system (ABBS) for determining the Pareto front (PF) in sodium fast reactor design optimization problems and compared this with the Non-Dominated Sorting Genetic Algorithm II (NSGA-II). Our goal is to evaluate the viability of the ABBS in producing a PF that is comparable with the NSGA-II algorithm. The design space consists of the fuel height, fuel smear, and plutonium fraction in the core, and we seek to minimize the reactivity swing and plutonium mass, while maximizing the burnup. The diversity, coverage, and spread of the PFs generated by the two methods are examined, and the ABBS is able to converge to the same PF as the NSGA-II algorithm. These results show that the ABBS is able to find optimal designs that are similar to those found by the NSGA-II algorithm. We conclude our study by applying the ABBS to the design of a sodium-cooled fast reactor to dispose of weapons-grade plutonium. The ABBS finds a core design that can burn upwards of 17.5 kg of weapons-grade plutonium per year and degrade an additional 195 kg of weapons-grade plutonium per year into non-weapons-grade material.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Search For Electron-Antineutrinos Associated With 2 Gravitational-Wave Events GW150914, GW151012, GW151226, 3 GW170104, GW170608, GW170814, and GW170817 at Daya Bay

Providing a possible connection between neutrino emission and gravitational-wave (GW) bursts is important to our understanding of the physical processes that occur when black holes or neutron stars merge. In the Daya Bay experiment, using the data collected from December 2011 to August 2017, a search has been performed for electron-antineutrino signals coinciding with detected GW events, including GW150914, GW151012, GW151226, GW170104, GW170608, GW170814, and GW170817. We used three time windows of ±10 s, ±500 s, and ±1000 s relative to the occurrence of the GW events, and a neutrino energy range of 1.8 to 100 MeV to search for correlated neutrino candidates. The detected electron-antineutrino candidates are consistent with the expected background rates for all the three time windows. Assuming monochromatic spectra, we found upper limits (90% confidence level) on electron-antineutrino fluence of (1.13 - 2.44)×1011 cm-2 at 5 MeV to 8.0×107cm-2at 100 MeV for the three timewindows. Under the assumption of a Fermi-Dirac spectrum, the upper limits were found to be (5.4 - 7.0)×109 cm-2 for the three time windows.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Overview of the COMPASS results *

COMPASS addressed several physical processes that may explain the behaviour of important phenomena. This paper presents results related to the main fields of COMPASS research obtained in the recent two years, including studies of turbulence, L–H transition, plasma material interaction, runaway electron, and disruption physics: Tomographic reconstruction of the edge/SOL turbulence observed by a fast visible camera allowed to visualize turbulent structures without perturbing the plasma. Dependence of the power threshold on the X-point height was studied and related role of radial electric field in the edge/SOL plasma was identified. The effect of high-field-side error fields on the L–H transition was investigated in order to assess the influence of the central solenoid misalignment and the possibility to compensate these error fields by low-field-side coils. Results of fast measurements of electron temperature during ELMs show the ELM peak values at the divertor are around 80% of the initial temperature at the pedestal. Liquid metals were used for the first time as plasma facing material in ELMy H-mode in the tokamak divertor. Good power handling capability was observed for heat fluxes up to 12 MW m –2 and no direct droplet ejection was observed. Partial detachment regime was achieved by impurity seeding in the divertor. The evolution of the heat flux footprint at the outer target was studied. Runaway electrons were studied using new unique systems—impact calorimetry, carbon pellet injection technique, wide variety of magnetic perturbations. Radial feedback control was imposed on the beam. Forces during plasma disruptions were monitored by a number of new diagnostics for vacuum vessel (VV) motion in order to contribute to the scaling laws of sideways disruption forces for ITER. Current flows towards the divertor tiles, incl. possible short-circuiting through PFCs, were investigated during the VDE experiments. The results support ATEC model and improve understanding of disruption loads.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Evaluating the impact of peat soils and snow schemes on simulated active layer thickness at pan-Arctic permafrost sites

Abstract Permafrost stability is significantly influenced by the thermal buffering effects of snow and active-layer peat soils. In the warm season, peat soils act as a barrier to downward heat transfer mainly due to their low thermal conductivity. In the cold season, the snowpack serves as a thermal insulator, retarding the release of heat from the soil to the atmosphere. Currently, many global land models overestimate permafrost soil temperature and active layer thickness (ALT), partially due to inaccurate representations of soil organic matter (SOM) density profiles and snow thermal insulation. In this study, we evaluated the impacts of SOM and snow schemes on ALT simulations at pan-Arctic permafrost sites using the Energy Exascale Earth System Model (E3SM) land model (ELM). We conducted simulations at the Circumpolar Active Layer Monitoring (CALM) sites across the pan-Arctic domain. We improved ELM-simulated site-level ALT using a knowledge-based hierarchical optimization procedure and examined the effects of precipitation-phase partitioning methods (PPMs), snow compaction schemes, and snow thermal conductivity schemes on simulated snow depth, soil temperature, ALT, and CO 2 fluxes. Results showed that the optimized ELM significantly improved agreement with observed ALT (e.g. RMSE decreased from 0.83 m to 0.15 m). Our sensitivity analysis revealed that snow-related schemes significantly impact simulated snow thermal insulation levels, soil temperature, and ALT. For example, one of the commonly used snow thermal conductivity schemes (quadratic Sturm or SturmQua) generally produced warmer soil temperatures and larger ALT compared to the other two tested schemes. The SturmQua scheme also amplified the model’s sensitivity to PPMs and predicted deeper ALTs than the other two snow schemes under both current and future climates. The study highlights the importance of accurately representing snow-related processes and peat soils in land models to enhance permafrost dynamics simulations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Accounting for linkages between wildfire-driven shifts in plant-microbial interactions and soil carbon dynamics in Arctic tundra

Increasing wildfire regimes in the rapidly changing Arctic tundra are altering the soil carbon budget through increased permafrost degradation, shrubs expansion, and shifts in microbial activities. Whether future arctic wildfires will result in net C losses or gains in the future will depend on complex biotic and abiotic interactions that regulate belowground C biogeochemical processes, including linkages among biotic communities. One important linkage is plant-microbe interactions. While these interactions are likely shaped or altered by wildfires, they remain little explored in the context of successional trajectories. Yet, incorporating plant-microbe interactions in frameworks for defining and understanding post-fire soil C trajectories is critical to predict belowground C responses to future tundra wildfires. Here, we provide examples of and discuss how fire-mediated changes in plant-soil-microbe (PSM) interactions can impact soil C dynamics in the Arctic tundra. We consider different impacts of wildfires on PSM interactions and their implications to soil C dynamics, as well as the nuances associated with particular wildfire regimes (severity and intensity) and successional timescales. We suggest that accounting for plant-microbial linkages in future wildfire-succession interactions frameworks can inform future experimental designs and reduce uncertainties in our ability to predict the net effect of Arctic wildfires on ecosystem C.

fungi, bacteria↗
DOE OSTI2021

Integrated Biorefinery for Valorization of Engineered Bioenergy Crops—A Review

Biorefinery allows production of multiple bioproducts from various biomass and streams using suitable unit operations to improve the economics of process while minimizing waste generation. Biorefinery holds importance in the biofuel industry because multiple coproducts can allow to produce biofuels at a price which is competitive of fossil fuels. Newer generations of cellulosic biomasses are being developed to accumulate lipids and pigments. Such crops, which can be cultivated on land unsuitable for row crops, are aimed to provide drop-in fuels to reduce dependency on fossil fuels and food crops. This review describes the potential of recovery and value addition to different constituents of engineered crops besides producing drop-in fuels. As a result, the work also provides the market value of different products which can be obtained from engineered crops to make an informed decision.

09 BIOMASS FUELS↗
DOE OSTI2020

Automatic microseismic event picking via unsupervised machine learning

SUMMARY Effective and efficient arrival picking plays an important role in microseismic and earthquake data processing and imaging. Widely used short-term-average long-term-average ratio (STA/LTA) based arrival picking algorithms suffer from the sensitivity to moderate-to-strong random ambient noise. To make the state-of-the-art arrival picking approaches effective, microseismic data need to be first pre-processed, for example, removing sufficient amount of noise, and second analysed by arrival pickers. To conquer the noise issue in arrival picking for weak microseismic or earthquake event, I leverage the machine learning techniques to help recognizing seismic waveforms in microseismic or earthquake data. Because of the dependency of supervised machine learning algorithm on large volume of well-designed training data, I utilize an unsupervised machine learning algorithm to help cluster the time samples into two groups, that is, waveform points and non-waveform points. The fuzzy clustering algorithm has been demonstrated to be effective for such purpose. A group of synthetic, real microseismic and earthquake data sets with different levels of complexity show that the proposed method is much more robust than the state-of-the-art STA/LTA method in picking microseismic events, even in the case of moderately strong background noise.

Chen, Yangkang↗
DOE OSTI2023

Dust from evolved stars: a pilot analysis of the AGB to PN transition

ABSTRACT We present a novel approach to address dust production by low- and intermediate-mass stars. We study the asymptotic giant branch (AGB) phase, during which the formation of dust takes place, from the perspective of post-AGB and planetary nebula (PN) evolutionary stage. Using results from stellar evolution and dust formation modelling, we interpret the spectral energy distribution of carbon-dust-rich sources currently evolving through different evolutionary phases, believed to descend from progenitors of similar mass and chemical composition. Comparing the results of different stages along the AGB to PNe transition, we can provide distinct insights on the amount of dust and gas released during the very late AGB phases. While the post-AGB traces the history of dust production back to the tip of the AGB phase, investigating the PNe is important to reconstruct the mass-loss process experienced after the last thermal pulse. The dust surrounding the post-AGB was formed soon after the tip of the AGB. The PNe dust-to-gas ratio is ∼10−3, 2.5 times smaller than what expected for the same initial mass star during the last AGB interpulse, possibly suggesting that dust might be destroyed during the PN phase. Measuring the amount of dust present in the nebula can constrain the capacity of the dust to survive the central star heating.

Dell’Agli, F. (ORCID:0000000324426981)↗
DOE OSTI2022

The first crystal structures of hybrid and parallel four-tetrad intramolecular G-quadruplexes

Abstract G-quadruplexes (GQs) are non-canonical DNA structures composed of stacks of stabilized G-tetrads. GQs play an important role in a variety of biological processes and may form at telomeres and oncogene promoters among other genomic locations. Here, we investigate nine variants of telomeric DNA from Tetrahymena thermophila with the repeat (TTGGGG)n. Biophysical data indicate that the sequences fold into stable four-tetrad GQs which adopt multiple conformations according to native PAGE. Excitingly, we solved the crystal structure of two variants, TET25 and TET26. The two variants differ by the presence of a 3′-T yet adopt different GQ conformations. TET25 forms a hybrid [3 + 1] GQ and exhibits a rare 5′-top snapback feature. Consequently, TET25 contains four loops: three lateral (TT, TT, and GTT) and one propeller (TT). TET26 folds into a parallel GQ with three TT propeller loops. To the best of our knowledge, TET25 and TET26 are the first reported hybrid and parallel four-tetrad unimolecular GQ structures. The results presented here expand the repertoire of available GQ structures and provide insight into the intricacy and plasticity of the 3D architecture adopted by telomeric repeats from T. thermophila and GQs in general.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

IMG/PR: a database of plasmids from genomes and metagenomes with rich annotations and metadata

Plasmids are mobile genetic elements found in many clades of Archaea and Bacteria. They drive horizontal gene transfer, impacting ecological and evolutionary processes within microbial communities, and hold substantial importance in human health and biotechnology. To support plasmid research and provide scientists with data of an unprecedented diversity of plasmid sequences, we introduce the IMG/PR database, a new resource encompassing 699 973 plasmid sequences derived from genomes, metagenomes and metatranscriptomes. IMG/PR is the first database to provide data of plasmid that were systematically identified from diverse microbiome samples. IMG/PR plasmids are associated with rich metadata that includes geographical and ecosystem information, host taxonomy, similarity to other plasmids, functional annotation, presence of genes involved in conjugation and antibiotic resistance. The database offers diverse methods for exploring its extensive plasmid collection, enabling users to navigate plasmids through metadata-centric queries, plasmid comparisons and BLAST searches. The web interface for IMG/PR is accessible at https://img.jgi.doe.gov/pr. Plasmid metadata and sequences can be downloaded from https://genome.jgi.doe.gov/portal/IMG_PR.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Long-range quadrupole electron-phonon interaction from first principles

Lattice vibrations in materials induce perturbations on the electron dynamics in the form of long-range (dipole and quadrupole) and short-range (octopole and higher) potentials. The dipole Fröhlich term can be included in current first-principles electron-phonon (e-ph) calculations and is present only in polar materials. The quadrupole e-ph interaction is present in both polar and nonpolar materials, but currently it cannot be computed from first principles. In this work, we show an approach to compute the quadrupole e-ph interaction and include it in ab initio calculations of e-ph matrix elements. The accuracy of the approach is demonstrated by comparing with direct density functional perturbation theory calculations. We apply our method to silicon as a case of a nonpolar semiconductor and tetragonal PbTiO 3 as a case of a polar piezoelectric material. In both materials we find that the quadrupole term strongly impacts the e-ph matrix elements. Analysis of e-ph interactions for different phonon modes reveals that the quadrupole term mainly affects optical modes in silicon and acoustic modes in PbTiO 3 , although the quadrupole term is needed for all modes to achieve quantitative accuracy. The effect of the quadrupole e-ph interaction on electron scattering processes and transport is shown to be important. Our approach enables accurate studies of e-ph interactions in broad classes of nonpolar, polar, and piezoelectric materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Effect of iron redox ratio on the structures of boroaluminosilicate glasses

Iron oxide is commonly found in natural or industrial glass compositions and can exist as ferrous (Fe 2+ ) or ferric (Fe 3+ ) species, with their ratios depending on glass composition, temperature, pressure and the redox reactions during the glass forming process. The iron redox ratio plays an important role on silicate glass structures and consequently various properties. This work aims to study the effect of iron oxide, and particularly the iron redox ratio, on the structures of borosilicate and boroaluminosilicate glasses using molecular dynamics simulations with newly developed iron potential parameters that are compatible with the borosilicate potentials. The results provide detailed cation coordination states of both iron species and the effect of redox ratio on boron coordination and other structural features. Particularly, competition for charge compensating modifier cations (such as Na + ) among the fourfold-coordinated cations such as B 3+ , Al 3+ , and Fe 3+ is investigated by calculating the cation–cation pair distribution functions and coordination preferential ratios. The results show that the trivalent ferric ions, with a shorter Fe–O bond distance and better defined first coordiation shell with mainly four-fold coordination, act as a glass former whereas the divalent ferrous ions mainly play the role of glass modifier. The ferrous/ferric ratio (Fe 2+ /Fe 3+ ) was found to affect the glass chemistry and hence glass properties by regulating the amount of four-coordinated boron, the fraction of non-briding oxygen and other features. Finally, the results are compared with available experimental data to gain insights of the complex structures and charge compensation schemes of the glass system.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Jasmonate activates secondary cell wall biosynthesis through MYC2–MYB46 module

Formation of secondary cell wall (SCW) is tightly regulated spatiotemporally by various developmental and environmental signals. Successful fine-tuning of the trade-off between SCW biosynthesis and stress responses requires a better understanding of how plant growth is regulated under environmental stress conditions. However, the current understanding of the interplay between environmental signaling and SCW formation is limited. The lipid-derived plant hormone jasmonate (JA) and its derivatives are important signaling components involved in various physiological processes including plant growth, development, and abiotic/biotic stress responses. Recent studies suggest that JA is involved in SCW formation but the signaling pathway has not been studied for how JA regulates SCW formation. We tested this hypothesis using the transcription factor MYB46, a master switch for SCW biosynthesis, and JA treatments. Both the transcript and protein levels of MYB46, a master switch for SCW formation, were significantly increased by JA treatment, resulting in the upregulation of SCW biosynthesis. We then show that this JA-induced upregulation of MYB46 is mediated by MYC2, a central regulator of JA signaling, which binds to the promoter of MYB46. We conclude that this MYC2-MYB46 module is a key component of the plant response to JA in SCW formation.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Beam Hardening Artifact Reduction in X-Ray CT Reconstruction of 3D Printed Metal Parts Leveraging Deep Learning and CAD Models

Nondestructive evaluation (NDE) of additively manufactured (AM) parts is important for understanding the impacts of various process parameters and qualifying the built part. X-ray computed tomography (XCT) has played a critical role in rapid NDE and characterization of AM parts. However, XCT of metal AM parts can be challenging because of artifacts produced by standard reconstruction algorithms as a result of a confounding effect called “beam hardening.” Beam hardening artifacts complicate the analysis of XCT images and adversely impact the process of detecting defects, such as pores and cracks, which is key to ensuring the quality of the parts being printed. In this work, we propose a novel framework based on using available computer-aided design (CAD) models for parts to be manufactured, accurate XCT simulations, and a deep-neural network to produce high-quality XCT reconstructions from data that are affected by noise and beam hardening. Using extensive experiments with simulated data sets, we demonstrate that our method can significantly improve the reconstruction quality, thereby enabling better detection of defects compared with the state of the art. We also present promising preliminary results of applying the deep networks trained using CAD models to experimental data obtained from XCT of an AM jet-engine turbine blade.

Ziabari, Amir↗