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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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Characterization of carbonaceous aerosols during TRACER-CAT

Absorbing aerosols (AA) have an important impact on the global radiation budget and cloud properties. The composition and properties of AA can vary substantially throughout the atmosphere, depending on the particle source and the influence of chemical aging. Uncertainties associated with the radiative effects of AA remain substantial. A key contributor to this uncertainty is understanding the extent to which coatings in general, and water uptake especially, alters absorption by AA particles and how this depends on particle composition. We deployed new and existing experimental tools during the Tracking Aerosol Convection Interactions Experiment (TRACER) campaign in Houston, TX as part of the Carbonaceous Aerosols Thrust (CAT) to provide detailed characterization of aerosol optical, chemical, and physical properties. Our TRACER-CAT measurements complemented and expanded on the planned TRACER instrumentation, allowing for more detailed characterization of aerosol properties of relevance to cloud development (a core focus of TRACER), such as the composition of particles that can act as cloud condensation nuclei, than would otherwise be available. Our measurements have allowed for assessment of the relationship(s) between AA optical properties (with a focus on absorption) and the chemical and physical characteristics (including the mixing state of black carbon (BC) containing particles). These field observations occurred in collaboration with Los Alamos National Laboratory in summer 2022 during the TRACER intensive operating period. The instrumentation we co-deployed provided for measurement of (i) multi-wavelength dry aerosol absorption, scattering, and extinction, (ii) the size-dependent composition and abundance of sub-micron aerosol, differentiating between those particles that do and do not contain BC, (iii) BC-specific concentrations and size distributions, (iv) particle size, and (v) the first field measurements at an ARM site of the influence of RH on multi-wavelength absorption by ambient AA. We have leveraged the natural variability of the atmosphere and of aerosol sources in the Houston region to (i) specifically disentangle contributions to light absorption from BC, absorbing organic carbon (brown carbon), and coatings on BC, (ii) characterize the mixing state of BC and assess the factors that give rise to compositional differences between BC-containing and BC-free aerosol, and (iii) establish how water uptake influences absorption and how any such effect depends on particle composition and BC mixing state. Overall, our study contributed to the mission of the Atmospheric System Research program in multiple ways. Through the deployment of complementary, advanced instrumentation for characterization of a wide range of aerosol properties our work helped to maximize the scientific impact of the TRACER campaign. Our work also allowed for development of new insights into the relationship(s) between aerosol composition, hygroscopicity, and the mixing state of BC with aerosol optical properties. Through this, our work has provided knowledge that can improve understanding and model representation of aerosol processes as they affect the Earth’s radiation budget.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Centriole and transition zone structures in photoreceptor cilia revealed by cryo-electron tomography

Primary cilia mediate sensory signaling in multiple organisms and cell types but have structures adapted for specific roles. Structural defects in them lead to devastating diseases known as ciliopathies in humans. Key to their functions are structures at their base: the basal body, the transition zone, the “Y-shaped links,” and the “ciliary necklace.” We have used cryo-electron tomography with subtomogram averaging and conventional transmission electron microscopy to elucidate the structures associated with the basal region of the “connecting cilia” of rod outer segments in mouse retina. The longitudinal variations in microtubule (MT) structures and the lumenal scaffold complexes connecting them have been determined, as well as membrane-associated transition zone structures: Y-shaped links connecting MT to the membrane, and ciliary beads connected to them that protrude from the cell surface and form a necklace-like structure. These results represent a clearer structural scaffold onto which molecules identified by genetics, proteomics, and superresolution fluorescence can be placed in our emerging model of photoreceptor sensory cilia.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Enhancing weak lensing redshift distribution characterization by optimizing the Dark Energy Survey Self-Organizing Map Photo-z method

Characterization of the redshift distribution of ensembles of galaxies is pivotal for large scale structure cosmological studies. In this work, we focus on improving the Self-Organizing Map (SOM) methodology for photometric redshift estimation (SOMPZ), specifically in anticipation of the Dark Energy Survey Year 6 (DES Y6) data. This data set, featuring deeper and fainter galaxies than DES Year 3 (DES Y3), demands adapted techniques to ensure accurate recovery of the underlying redshift distribution. We investigate three strategies for enhancing the existing SOM-based approach used in DES Y3: 1) Replacing the Y3 SOM algorithm with one tailored for redshift estimation challenges; 2) Incorporating $\textit{g}$-band flux information to refine redshift estimates (i.e. using $\textit{griz}$ fluxes as opposed to only $\textit{riz}$); 3) Augmenting redshift data for galaxies where available. These methods are applied to DES Y3 data, and results are compared to the Y3 fiducial ones. Our analysis indicates significant improvements with the first two strategies, notably reducing the overlap between redshift bins. By combining strategies 1 and 2, we have successfully managed to reduce redshift bin overlap in DES Y3 by up to 66$\%$. Conversely, the third strategy, involving the addition of redshift data for selected galaxies as an additional feature in the method, yields inferior results and is abandoned. Our findings contribute to the advancement of weak lensing redshift characterization and lay the groundwork for better redshift characterization in DES Year 6 and future stage IV surveys, like the Rubin Observatory.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

A Survey of Bacterial Microcompartment Distribution in the Human Microbiome

Bacterial microcompartments (BMCs) are protein-based organelles that expand the metabolic potential of many bacteria by sequestering segments of enzymatic pathways in a selectively permeable protein shell. Sixty-eight different types/subtypes of BMCs have been bioinformatically identified based on the encapsulated enzymes and shell proteins encoded in genomic loci. BMCs are found across bacterial phyla. The organisms that contain them, rather than strictly correlating with specific lineages, tend to reflect the metabolic landscape of the environmental niches they occupy. From our recent comprehensive bioinformatic survey of BMCs found in genome sequence data, we find many in members of the human microbiome. Here we survey the distribution of BMCs in the different biotopes of the human body. Given their amenability to be horizontally transferred and bioengineered they hold promise as metabolic modules that could be used to probiotically alter microbiomes or treat dysbiosis.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

A toolkit for plant lipid engineering: surveying the efficacies of lipogenic factors for accumulating specialty lipids

Plants produce energy-dense lipids from carbohydrates using energy acquired via photosynthesis, making plant oils an economically and sustainably attractive feedstock for conversion to biofuels and value-added bioproducts. A growing number of strategies have been developed and optimized in model plants, oilseed crops and high-biomass crops to enhance the accumulation of storage lipids (mostly triacylglycerols, TAGs) for bioenergy applications and to produce specialty lipids with increased uses and value for chemical feedstock and nutritional applications. Most successful metabolic engineering strategies involve heterologous expression of lipogenic factors that outperform those from other sources or exhibit specialized functionality. In this review, we summarize recent progress in engineering the accumulation of triacylglycerols containing - specialized fatty acids in various plant species and tissues. We also provide an inventory of specific lipogenic factors derived from a wide variety of organisms, along with their reported efficacy in supporting the accumulation of desired lipids. A review of previously obtained results serves as a foundation to guide future efforts to optimize combinations of factors to achieve further enhancements to the production and accumulation of desired lipids in a variety of plant tissues and species.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Soil organic matter and plant carbon allocated to nitrogen acquisition simulated by the FUN-BioCROP model

This data package contains the model input, results, and validation data from Juice et al (citation below). The FUN-BioCROP model (Fixation and Uptake of Nitrogen- Bioenergy Carbon, Rhizosphere, Organisms, and Protection) advances the field of bioenergy modeling by integrating new empirical paradigms of the role of belowground processes in shaping coupled carbon (C) and nitrogen (N) cycles. It was developed by modifying the FUN-CORPSE model (Fixation and Uptake of Nitrogen- Carbon, Organisms, Rhizosphere, and Protection in the Soil Environment, Sulman et al. 2017 Ecology Letters) for use in bioenergy systems by including mechanistic tillage, organic matter addition, nitrogen fertilization, harvest, and feedstock-specific parameters, and to be driven by DayCent plant productivity and biomass data.

biofuel sustainability↗
DOE OSTI2024

Structuring and storing signals with their metadata: practical considerations

This chapter aims to provide a comprehensive overview on structuring signal data and their metadata, highlighting key considerations for optimal management and storage. Specifically, it focuses on: (a) the relevance of data organization; (b) what data to store and what to keep; and (c) data management methods. Thus, this chapter answers where and how to store metadata efficiently. Chapter 3 explains what is considered metadata. Chapters 5 and 6 present how to collect certain metadata through dedicated sensor validation tests (Chapter 5) or algorithmic analysis (Chapter 6).

Nicolaï, Niels↗
DOE OSTI2025

Unveiling the dark matter of riverine dissolved organic matter and its role in molecular chemodiversity

Chemodiversity of riverine dissolved organic matter (DOM) plays a crucial role in global elemental cycles and ecosystem function. However, DOM “dark matter”—molecules without assigned specific formulae—remain unexplored in the interpretation of chemodiversity. Here, we systematically investigated the characteristics and drivers of dark matter and its impacts on DOM chemodiversity using 551 river water and sediment samples. Compared to known matter with specific formulae, dark matter exhibited lower molecular weight and diversity, but higher compositional dissimilarity, with dissolved organic carbon (DOC) as the primary driver. Including dark matter into chemodiversity analysis changed mass, diversity, and compositional dissimilarity of DOM from –10.1 to –0.04 %, –0.7 to 4.9 %, and 0.4 to 28.8 % in waters, and from –17.5 to 5.7 %, –10.5 to 19.2 %, and –22.3 to 33.1 % in sediments, respectively. DOC mediated these ecosystem-dependent effects: lower DOC amplified the effects on chemodiversity in waters, whereas in sediments, the effects shifted from negative to positive with changing DOC. Furthermore, ignoring dark matter would overestimate the regulatory role of DOC on sediment DOM chemodiversity. In conclusion, collectively, our findings clarify the influence of dark matter on DOM chemodiversity assessments across environmental gradients, improving understanding of riverine DOM and refining its analytical framework.

Chemodiversity↗
DOE OSTI2022

Modulating Chemical Environments of Metal–Organic Framework-Supported Molybdenum(VI) Catalysts for Insights into the Structure–Activity Relationship in Cyclohexene Epoxidation

Solid supports are crucial in heterogeneous catalysis due to their profound effects on catalytic activity and selectivity. However, elucidating the specific effects arising from such supports remains challenging. We selected a series of metal–organic frameworks (MOFs) with 8-connected Zr 6 nodes as supports to deposit molybdenum(VI) onto to study the effects of pore environment and topology on the resulting Mo-supported catalysts. As characterized by X-ray absorption spectroscopy (XAS) and single-crystal X-ray diffraction (SCXRD), we modulated the chemical environments of the deposited Mo species. For Mo-NU-1000, the Mo species monodentately bound to the Zr 6 nodes were anchored in the microporous c-pore, but for Mo-NU-1008 they were bound in the mesopore of Mo-NU-1008. Both monodentate and bidentate modes were found in the mesopore of Mo-NU-1200. Cyclohexene epoxidation with H 2 O 2 was probed to evaluate the support effect on catalytic activity and to unveil the resulting structure–activity relationships. SCXRD and XAS studies demonstrated the atomically precise structural differences of the Mo binding motifs over the course of cyclohexene epoxidation. No apparent structural change was observed for Mo-NU-1000, whereas the monodentate mode of Mo species in Mo-NU-1008 and the monodentate and bidentate Mo species in Mo-NU-1200 evolved to a new bidentate mode bound between two adjacent oxygen atoms from the Zr 6 node. This work demonstrates the great advantage of using MOF supports for constructing heterogeneous catalysts with modulated chemical environments of an active species and elucidating structure–activity relationships in the resulting reactions.

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

Environment-specific virocell metabolic reprogramming

Abstract Viruses impact microbial systems through killing hosts, horizontal gene transfer, and altering cellular metabolism, consequently impacting nutrient cycles. A virus-infected cell, a “virocell,” is distinct from its uninfected sister cell as the virus commandeers cellular machinery to produce viruses rather than replicate cells. Problematically, virocell responses to the nutrient-limited conditions that abound in nature are poorly understood. Here we used a systems biology approach to investigate virocell metabolic reprogramming under nutrient limitation. Using transcriptomics, proteomics, lipidomics, and endo- and exo-metabolomics, we assessed how low phosphate (low-P) conditions impacted virocells of a marine Pseudoalteromonas host when independently infected by two unrelated phages (HP1 and HS2). With the combined stresses of infection and nutrient limitation, a set of nested responses were observed. First, low-P imposed common cellular responses on all cells (virocells and uninfected cells), including activating the canonical P-stress response, and decreasing transcription, translation, and extracellular organic matter consumption. Second, low-P imposed infection-specific responses (for both virocells), including enhancing nitrogen assimilation and fatty acid degradation, and decreasing extracellular lipid relative abundance. Third, low-P suggested virocell-specific strategies. Specifically, HS2-virocells regulated gene expression by increasing transcription and ribosomal protein production, whereas HP1-virocells accumulated host proteins, decreased extracellular peptide relative abundance, and invested in broader energy and resource acquisition. These results suggest that although environmental conditions shape metabolism in common ways regardless of infection, virocell-specific strategies exist to support viral replication during nutrient limitation, and a framework now exists for identifying metabolic strategies of nutrient-limited virocells in nature.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Antibody Targeted Metal–Organic Frameworks for Bioimaging Applications

Here, we report on the availability and chemical utility of primary amines within metal–organic frameworks (MOFs) for cell targeting. Primary amine groups represent one of the most versatile chemical moieties for conjugation to biologically relevant molecules, including antibodies and enzymes. Specifically, we used two different chemical conjugations schemes, utilizing the amino functionality on the organic linker: first, carbodiimide chemistry was used to link the primary amine to available carboxyl groups on the protein neutravidin; second, sulfhydryl cross-linking chemistry was used via Traut’s reagent scheme. Importantly, this is the first report that documents this methodology implemented with MOF systems. Finally, the ability of the EpCAM antibody targeted MOFs to bind to a human epithelial cell line (A549), a common target for imaging studies, was confirmed with confocal microscopy.

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

Reused cultivation water from a self-inhibiting alga does not inhibit other algae but alters their microbiomes

Economical production of algal commodities (food, feed, and fuels) requires reusing cultivation water to reduce operating costs. While some algae strains show growth inhibition in reused water, other strains appear un-affected. Reusing water to grow different strains (i.e., crop rotation) could potentially improve overall biomass production compared to water reuse with the same strain by reducing accumulation of strain-specific waste products, limiting carryover of population-specific pathogens such as viruses, and introducing bacteria that degrade residual organic matter. Here, batch culture experiments tested the effects of reused cultivation water from the self-inhibiting diatom Staurosira sp. C323 on the diatom Navicula sp. SFP and green alga Chlorella sp. D046, as well as their microbiomes. Navicula sp. and Chlorella sp. grew well in Staurosira sp. reused water, indicating that previously observed self-inhibition was likely specific to this Staurosira strain. While algal mi-crobiomes were not significantly different between controls and reused water treatments, specific bacteria taxa were differentially abundant in reused treatments, suggesting that some taxa responded to compounds re-maining in the reused water. Finally, results suggest that algae growth responses in reused water may depend largely on strain-specific factors, and that crop rotation can support biomass production.

09 BIOMASS FUELS↗
DOE OSTI2022

Respiration regimes in rivers: Partitioning source–specific respiration from metabolism time series

Respiration in streams is controlled by the timing, magnitude, and quality of organic matter (OM) inputs from internal primary production and external fluxes. Here, we estimated the contribution of different OM sources to seasonal, annual, and event-driven characteristics of whole-stream ecosystem respiration (ER) using an inverse modeling framework that accounts for possible time-lags between OM inputs and respiration. We modeled site-specific, dynamic OM stocks contributing to ER: autochthonous OM from gross primary production (GPP); allochthonous OM delivered during flow events; and seasonal pulses of leaf litter. OM stored in the sediment and dissolved organic matter (DOM) transported during baseflow were modeled as a stable stock contributing to baseline respiration. We applied this modeling framework to five streams with different catchment size, climate, and canopy cover, where multi-year time series of ER and environmental variables were available. Overall, the model explained between 53% and 74% of observed ER dynamics. Respiration of autochthonous OM tracked seasonal peaks in GPP in spring or summer. Increases in ER were often associated with high-flow events. Respiration associated with litter inputs was larger in smaller streams. Time lags between leaf inputs and respiration were longer than for other OM sources, likely due to lower biological reactivity. Model estimates of source-specific ER and OM stocks compared well with existing measures of OM stocks, inputs, and respiration or decomposition. Our modeling approach has the potential to expand the scale of comparative analyses of OM dynamics within and among freshwater ecosystems.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Mode Specificity in the OH + HO 2 → H 2 O + O 2 Reaction: Enhancement of Reactivity by Exciting a Spectator Mode

A reaction usually involves a few active modes while the other modes are largely preserved throughout the reaction as spectators. Excitation of an active mode is expected to promote the reaction, but depositing energy in a spectator mode typically has no effect, because of the differing ability for energy flow to the reaction coordinate. Here, we report a surprising case of mode specificity in a key radical–radical reaction OH + HO 2 → H 2 O + O 2 , where such canonical expectations fail to hold. Despite its spectator nature, the vibrational excitation of the OH reactant is shown at low collision energies to enhance the reactivity significantly. This unique effect can be attributed to the increased attraction with HO 2 due to the larger dipole of the stretched OH. At low collision energies, the stronger attraction increases the chance of capturing the reactants to form a hydrogen-bonded complex, thus of passing through the submerged barrier. The novel mechanism differs from the conventional vibrational enhancement via coupling to the reaction coordinate at the transition state, enriching our understanding of mode specificity in chemistry.

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

Hydrogenation of Covalent Organic Framework Induces Conjugated π Bonds and Electronic Topological Transition to Enhance Hydrogen Evolution Catalysis

Recently, many topological materials have been discovered as promising electrocatalysts in chemical conversion processes and energy storage. However, it remains unclear how the topological electronic states specifically modulate the catalytic reaction. Here, the two-dimensional metal phthalocyanine-based covalent organic framework (MP c -COF) is studied by ab initio thermodynamic calculations to clearly reveal the promotional effect on the electrochemical hydrogen evolution reaction (HER) induced by topological gapless bands (TGBs). We find that the prehydrogenated (and fluorinated) H 4 CdPc-COF(F) shows the best HER performance, with 0.016 V (near zero) overpotential. By tracking changes to the electronic structure and free energy as the prehydrogenation and HER processes occur, we are able to separately attribute the high HER efficiency in part due to the increase of the electron bath by donating electrons to the conjugated π bonds and also to the existence of TGBs. Specifically, the significant catalytic promotion by TGBs is proven to decrease the free energy by 0.218 eV to near zero. When the TGBs are destroyed, e.g., by replacing N with P and opening a band gap, the HER efficiency is reduced. As a result, this study opens avenues for deterministically harnessing topological band features to improve electrocatalysis.

25 ENERGY STORAGE↗
DOE OSTI2022

Photochemical spin-state control of binding configuration for tailoring organic color center emission in carbon nanotubes

Abstract Incorporating fluorescent quantum defects in the sidewalls of semiconducting single-wall carbon nanotubes (SWCNTs) through chemical reaction is an emerging route to predictably modify nanotube electronic structures and develop advanced photonic functionality. Applications such as room-temperature single-photon emission and high-contrast bio-imaging have been advanced through aryl-functionalized SWCNTs, in which the binding configurations of the aryl group define the energies of the emitting states. However, the chemistry of binding with atomic precision at the single-bond level and tunable control over the binding configurations are yet to be achieved. Here, we explore recently reported photosynthetic protocol and find that it can control chemical binding configurations of quantum defects, which are often referred to as organic color centers, through the spin multiplicity of photoexcited intermediates. Specifically, photoexcited aromatics react with SWCNT sidewalls to undergo a singlet-state pathway in the presence of dissolved oxygen, leading to ortho binding configurations of the aryl group on the nanotube. In contrast, the oxygen-free photoreaction activates previously inaccessible para configurations through a triplet-state mechanism. These experimental results are corroborated by first principles simulations. Such spin-selective photochemistry diversifies SWCNT emission tunability by controlling the morphology of the emitting sites.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Enhancing the Optically Detected Magnetic Resonance Signal of Organic Molecular Qubits

In quantum information science and sensing, electron spins are often purified into a specific polarization through an optical-spin interface, a process known as optically detected magnetic resonance (ODMR). Diamond-NV centers and transition metals are both excellent platforms for these so-called color centers, while metal-free molecular analogues are also gaining popularity for their extended polarization lifetimes, milder environmental impacts, and reduced costs. In our earlier attempt at designing such organic high-spin π-diradicals, we proposed to spin-polarize by shelving triplet M S = ±1 populations as singlets. This was recently verified by experiments albeit with low ODMR contrasts of <1% at temperatures above 5 K. In this work, we propose to improve the ODMR signal by moving singlet populations back into the triplet M S = 0 sublevel, designing a true carbon-based molecular analogue to the NV center. Our proposal is based upon transition-orbital and group-theoretical analyses of beyond-nearest-neighbor spin–orbit couplings, which are further confirmed by ab initio calculations of a realistic trityl-based radical dimer. Microkinetic analyses point toward high ODMR contrasts of around 30% under experimentally feasible conditions, a stark improvement from previous works. Finally, in our quest toward ground-state optically addressable molecular spin qubits, we exemplify how our symmetry-based design avoids Zeeman-induced singlet–triplet mixings, setting the scene for realizing electron spin qubit gates.

Group theory↗