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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Drop-on-demand sample delivery for studying biocatalysts in action at X-ray free-electron lasers

X-ray crystallography at X-ray free-electron laser (XFEL) sources is a powerful method for studying macromolecules at biologically relevant temperatures. Moreover, when combined with complementary techniques like X-ray emission spectroscopy (XES), both global structures and chemical properties of metalloenzymes can be obtained concurrently, providing new insights into the interplay between the protein structure/dynamics and chemistry at an active site. However, implementing such a multimodal approach can be compromised by conflicting requirements to optimize each individual method. In particular, the method used for sample delivery greatly impacts the data quality. We present here a new, robust way of delivering controlled sample amounts on demand using acoustic droplet ejection coupled with a conveyor belt drive that is optimized for crystallography and spectroscopy measurements of photochemical and chemical reactions over a wide range of time scales. Studies with photosystem II, the phytochrome photoreceptor, and ribonucleotide reductase R2 illustrate the power and versatility of this method.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Quantifying the drivers and predictability of seasonal changes in African fire

Africa contains some of the most vulnerable ecosystems to fires. Successful seasonal prediction of fire activity over these fire-prone regions remains a challenge and relies heavily on in-depth understanding of various driving mechanisms underlying fire evolution. Here, we assess the seasonal environmental drivers and predictability of African fire using the analytical framework of Stepwise Generalized Equilibrium Feedback Assessment (SGEFA) and machine learning techniques (MLTs). The impacts of sea-surface temperature, soil moisture, and leaf area index are quantified and found to dominate the fire seasonal variability by regulating regional burning condition and fuel supply. Compared with previously-identified atmospheric and socioeconomic predictors, these slowly evolving oceanic and terrestrial predictors are further identified to determine the seasonal predictability of fire activity in Africa. Our combined SGEFA-MLT approach achieves skillful prediction of African fire one month in advance and can be generalized to provide seasonal estimates of regional and global fire risk.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Effect of X-ray free-electron laser-induced shockwaves on haemoglobin microcrystals delivered in a liquid jet

X-ray free-electron lasers (XFELs) enable obtaining novel insights in structural biology. The recently available MHz repetition rate XFELs allow full data sets to be collected in shorter time and can also decrease sample consumption. However, the microsecond spacing of MHz XFEL pulses raises new challenges, including possible sample damage induced by shock waves that are launched by preceding pulses in the sample-carrying jet. We explored this matter with an X-ray-pump/X-ray-probe experiment employing haemoglobin microcrystals transported via a liquid jet into the XFEL beam. Diffraction data were collected using a shock-wave-free single-pulse scheme as well as the dual-pulse pump-probe scheme. The latter, relative to the former, reveals significant degradation of crystal hit rate, diffraction resolution and data quality. Crystal structures extracted from the two data sets also differ. Since our pump-probe attributes were chosen to emulate EuXFEL operation at its 4.5 MHz maximum pulse rate, this prompts concern about such data collection.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Out-of-equilibrium processes in crystallization of organic-inorganic perovskites during spin coating

Complex phenomena are prevalent during the formation of materials, which affect their processing-structure-function relationships. Thin films of methylammonium lead iodide (CH 3 NH 3 PbI 3 , MAPI) are processed by spin coating, antisolvent drop, and annealing of colloidal precursors. The structure and properties of transient and stable phases formed during the process are reported, and the mechanistic insights of the underlying transitions are revealed by combining in situ data from grazing-incidence wide-angle X-ray scattering and photoluminescence spectroscopy. Here, we report the detailed insights on the embryonic stages of organic-inorganic perovskite formation. The physicochemical evolution during the conversion proceeds in four steps: i) An instant nucleation of polydisperse MAPI nanocrystals on antisolvent drop, ii) the instantaneous partial conversion of metastable nanocrystals into orthorhombic solvent-complex by cluster coalescence, iii) the thermal decomposition (dissolution) of the stable solvent-complex into plumboiodide fragments upon evaporation of solvent from the complex and iv) the formation (recrystallization) of cubic MAPI crystals in thin film.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Machine learning-based observation-constrained projections reveal elevated global socioeconomic risks from wildfire

Reliable projections of wildfire and associated socioeconomic risks are crucial for the development of efficient and effective adaptation and mitigation strategies. The lack of or limited observational constraints for modeling outputs impairs the credibility of wildfire projections. Here, we present a machine learning framework to constrain the future fire carbon emissions simulated by 13 Earth system models from the Coupled Model Intercomparison Project phase 6 (CMIP6), using historical, observed joint states of fire-relevant variables. During the twenty-first century, the observation-constrained ensemble indicates a weaker increase in global fire carbon emissions but higher increase in global wildfire exposure in population, gross domestic production, and agricultural area, compared with the default ensemble. Such elevated socioeconomic risks are primarily caused by the compound regional enhancement of future wildfire activity and socioeconomic development in the western and central African countries, necessitating an emergent strategic preparedness to wildfires in these countries.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Quantification of human contribution to soil moisture-based terrestrial aridity

Abstract Current knowledge of the spatiotemporal patterns of changes in soil moisture-based terrestrial aridity has considerable uncertainty. Using Standardized Soil Moisture Index (SSI) calculated from multi-source merged data sets, we find widespread drying in the global midlatitudes, and wetting in the northern subtropics and in spring between 45°N–65°N, during 1971–2016. Formal detection and attribution analysis shows that human forcings, especially greenhouse gases, contribute significantly to the changes in 0–10 cm SSI during August–November, and 0–100 cm during September–April. We further develop and apply an emergent constraint method on the future SSI’s signal-to-noise (S/N) ratios and trends under the Shared Socioeconomic Pathway 5-8.5. The results show continued significant presence of human forcings and more rapid drying in 0–10 cm than 0–100 cm. Our findings highlight the predominant human contributions to spatiotemporally heterogenous terrestrial aridification, providing a basis for drought and flood risk management.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Dynamic strength of iron under pressure-temperature conditions of Earth’s inner core

Iron (Fe) is a primary constituent of terrestrial planetary cores, yet its rheological properties under extreme conditions remain uncertain. Here we present direct measurements of Fe strength at 310-430 GPa pressures and 3700-5800 K temperatures, obtained using Rayleigh-Taylor (RT) instability experiments at the National Ignition Facility. Single-crystal α-Fe samples with [001] and [111] orientations are shock-ramp compressed past the α-ε transition along paths approaching Earth’s inner core conditions. We find that ε-Fe derived from [001] α-Fe is consistently stronger (11-20 GPa) than that from [111] α-Fe (8-18 GPa), contrary to the trend at ambient conditions. Large-scale molecular dynamics simulations reproduce this atypical strength anisotropy and attribute it to microstructural evolution during the phase transition and subsequent ε-phase plasticity. Ripple growth analysis further constrains viscosities of 100-170 Pa·s under the driven conditions. Our results provide experimental benchmarks for Fe rheology at inner-core conditions, with implications for seismic anisotropy and the geodynamo.

Condensed-matter physics↗
DOE OSTI2020

Machine-learned interatomic potentials by active learning: amorphous and liquid hafnium dioxide

We propose an active learning scheme for automatically sampling a minimum number of uncorrelated configurations for fitting the Gaussian Approximation Potential (GAP). Our active learning scheme consists of an unsupervised machine learning (ML) scheme coupled with a Bayesian optimization technique that evaluates the GAP model. We apply this scheme to a Hafnium dioxide (HfO 2 ) dataset generated from a "melt-quench" ab initio molecular dynamics (AIMD) protocol. Our results show that the active learning scheme, with no prior knowledge of the dataset, is able to extract a configuration that reaches the required energy fit tolerance. Further, molecular dynamics (MD) simulations performed using this active learned GAP model on 6144 atom systems of amorphous and liquid state elucidate the structural properties of HfO 2 with near ab initio precision and quench rates (i.e., 1.0 K/ps) not accessible via AIMD. The melt and amorphous X-ray structural factors generated from our simulation are in good agreement with experiment. In addition, the calculated diffusion constants are in good agreement with previous ab initio studies.

36 MATERIALS SCIENCE↗
DOE OSTI2025

PAVC: The foundation for a Pan-Arctic Vegetation Cover database

Field-measured Arctic vegetation cover data is essential for creating accurate, high-quality vegetation structure and composition maps. Extrapolating field data into high-resolution cover maps provides detailed, function-specific information for use in Earth System Models, vegetation classifications, and monitoring vegetation change over time and space. However, field campaigns that collect plant cover vary substantially in scope, method, and purpose, which makes them difficult to unify across data stores, and they are often not designed to meet remote sensing needs. In this work, we synthesized and harmonized field-based fractional cover data from various data stores to create a high-quality, consistent repository schema for remote sensing-based vegetation cover mapping applications. We developed a reproducible workflow for synthesizing visual estimate and point-intercept fractional cover data. The resultant Pan-Arctic Vegetation Cover (PAVC) database contains synthesized fractional cover at both the species and plant functional type levels. The latter includes absolute foliar cover for deciduous shrubs and trees, evergreen shrubs and trees, forbs, graminoids, lichen, bryophytes, and “other” vegetation, as well as absolute cover for litter and top cover for water and bare ground.

Steckler, Morgan R. [Oak Ridge National Laboratory↗
DOE OSTI2019

Evaluation of an untargeted nano-liquid chromatography-mass spectrometry approach to expand coverage of low molecular weight dissolved organic matter in Arctic soil

Abstract Characterizing low molecular weight (LMW) dissolved organic matter (DOM) in soils and evaluating the availability of this labile pool is critical to understanding the underlying mechanisms that control carbon storage or release across terrestrial systems. However, due to wide-ranging physicochemical diversity, characterizing this complex mixture of small molecules and how it varies across space remains an analytical challenge. Here, we evaluate an untargeted approach to detect qualitative and relative-quantitative variations in LMW DOM with depth using water extracts from a soil core from the Alaskan Arctic, a unique system that contains nearly half the Earth’s terrestrial carbon and is rapidly warming due to climate change. We combined reversed-phase and hydrophilic interaction liquid chromatography, and nano-electrospray ionization coupled with high-resolution tandem mass spectrometry in positive- and negative-ionization mode. The optimized conditions were sensitive, robust, highly complementary, and enabled detection and putative annotations of a wide range of compounds ( e . g . amino acids, plant/microbial metabolites, sugars, lipids, peptides). Furthermore, multivariate statistical analyses revealed subtle but consistent and significant variations with depth. Thus, this platform is useful not only for characterizing LMW DOM, but also for quantifying relative variations in LMW DOM availability across space, revealing hotspots of biogeochemical activity for further evaluation.

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

Human-caused long-term changes in global aridity

Widespread aridification of the land surface causes substantial environmental challenges and is generally well documented. However, the mechanisms underlying increased aridity remain relatively underexplored. Here, we investigated the anthropogenic and natural factors affecting long-term global aridity changes using multisource observation-based aridity index, factorial simulations from the Coupled Model Intercomparison Project phase 6 (CMIP6), and rigorous detection and attribution (D&A) methods. Our study found that anthropogenic forcings, mainly rising greenhouse gas emissions (GHGE) and aerosols, caused the increased aridification of the globe and each hemisphere with high statistical confidence for 1965–2014; the GHGE contributed to drying trends, whereas the aerosol emissions led to wetting tendencies; moreover, the bias-corrected CMIP6 future aridity index based on the scaling factors from optimal D&A demonstrated greater aridification than the original simulations. These findings highlight the dominant role of human effects on increasing aridification at broad spatial scales, implying future reductions in aridity will rely primarily on the GHGE mitigation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

In-plane selective area InSb–Al nanowire quantum networks

Abstract Strong spin–orbit semiconductor nanowires coupled to a superconductor are predicted to host Majorana zero modes. Exchange (braiding) operations of Majorana modes form the logical gates of a topological quantum computer and require a network of nanowires. Here, we utilize an in-plane selective area growth technique for InSb–Al semiconductor–superconductor nanowire networks. Transport channels, free from extended defects, in InSb nanowire networks are realized on insulating, but heavily mismatched InP (111)B substrates by full relaxation of the lattice mismatch at the nanowire/substrate interface and nucleation of a complete network from a single nucleation site by optimizing the surface diffusion length of the adatoms. Essential quantum transport phenomena for topological quantum computing are demonstrated in these structures including phase-coherence lengths exceeding several micrometers with Aharonov–Bohm oscillations up to five harmonics and a hard superconducting gap accompanied by 2 e -periodic Coulomb oscillations with an Al-based Cooper pair island integrated in the nanowire network.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Design colloidal particle morphology and self-assembly for coating applications

The progressive replacement of organic solvent-based coatings by waterborne latex polymer coatings has substantially renovated the coating industry, and generated huge environmental and health benefits. Today, on top of the continuing demand for higher performance and lower costs, the coating industry faces tighter regulation and higher sustainability standards. In addition, the new waterborne coatings have created unique opportunities and challenges in terms of fundamental understanding and research development. To address these challenges, polymer latex binders with diverse particle morphologies have been developed to improve coating performance. Furthermore, colloidal self-assembly has been utilized to help manufacturers make better paint with less cost. In this report, we review the recent progress in both fundamental study and industrial application in the context of developing new generation architectural coating materials. We introduce the basic concepts in coating materials and showcase several key technologies that have been implemented to improve coating performance. As a result, these technologies also represent the most important considerations in architectural coating design.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Silicon compatible Sn-based resistive switching memory

Large banks of cheap, fast, non-volatile, energy efficient, scalable solid-state memories are an increasingly essential component for today's data intensive computing. Conductive-bridge random access memory (CBRAM) – which involves voltage driven formation and dissolution of Cu or Ag filaments in a Cu (or Ag) anode/dielectric (HfO 2 or Al 2 O 3 )/inert cathode device – possesses the necessary attributes to fit the requirements. Cu and Ag are, however, fast diffusers and known contaminants in silicon microelectronics. In this paper, employing a criterion for electrode metal selection applicable to cationic filamentary devices and using first principles calculations for estimating diffusion barriers in HfO 2 , we identify tin (Sn) as a rational, silicon CMOS compatible replacement for Cu and Ag anodes in CBRAM devices. We then experimentally fabricate Sn based CBRAM devices and demonstrate very fast, steep-slope memory switching as well as threshold switching, comparable to Cu or Ag based devices. Furthermore, time evolution of the cationic filament formation along with the switching mechanism is discussed based on time domain measurements (I vs. t) carried out under constant voltage stress. Finally, the time to threshold is shown to be a function of both the voltage stress (V stress ) as well as the initial leakage current (I 0 ) through the device.

42 ENGINEERING↗
DOE OSTI2020

Anaerobic respiration pathways and response to increased substrate availability of Arctic wetland soils

The availability of labile carbon (C) compounds in Arctic wetland soils is expected to increase due to thawing permafrost and increased fermentation as a result of decomposition of organic matter with warming. How microbial communities respond to this change will affect the balance of CO 2 and CH 4 emitted during anaerobic organic matter decomposition, and ultimately the net radiative forcing of greenhouse gas emissions from these soils. While soil water content limits aerobic respiration, the factors controlling methanogenesis and anaerobic respiration are poorly defined in suboxic Arctic soils. In this study, we conducted incubation experiments on two tundra soils from field sites on the Seward Peninsula, Alaska, with contrasting pH and geochemistry to determine the pathways of anaerobic microbial respiration and changes with increasing substrate availability upon warming. In incubation of soils from the circumneutral Teller site, the ratio of CO 2 to CH 4 dropped from 10 to <2 after 60 days, indicating rapid depletion of alternative terminal electron acceptors (TEAs). Addition of acetate stimulated production of CO 2 and CH 4 in a nearly 1:1 ratio, consistent with methanogenesis, and the composition of the microbial community shifted to favor clades capable of utilizing the added acetate such as the Fe(III)-reducing Geobacter and the methanogenic archaea Methanosarcina. In contrast, both CO 2 and CH 4 production declined with acetate addition during incubation of soils from the more acidic Council site, and fermentative microorganisms increased in abundance despite the high availability of fermentation products. These results demonstrate that the degree to which increasing substrate availability stimulates greenhouse gas production in tundra wetlands will vary widely depending on soil pH and geochemistry.

54 ENVIRONMENTAL SCIENCES↗