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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 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Mucus-derived glycans are inhibitory signals for Salmonella Typhimurium SPI-1-mediated invasion

Mucus forms a critical barrier against enteric pathogens like Salmonella enterica serovar Typhimurium. While in vivo studies indicate that secreted, gel-forming mucins and specifically core 3 glycosylation are protective against S. Typhimurium, the molecular mechanisms involved remain unclear. Here, we demonstrate that native intestinal mucins inhibit Salmonella invasion of colonic epithelial cells by downregulating the type 3 secretion system through suppression of the key virulence regulator, HilD. Our study identifies mucin glycans and specific mucin sugars, namely N-acetyl galactosamine and N-acetyl glucosamine, as the components responsible for mucin’s anti-virulence effect, likely via functional or direct interaction with HilD’s putative carbohydrate-binding domain. Notably, we find that the native presentation of these sugars is important for activity. These insights provide a mechanistic foundation for mucin-based strategies to combat enteric infections and, given the prevalence of homologous AraC-type regulators in other pathogens, suggest mucins’ potential as broad-spectrum anti-virulence agents.

60 APPLIED LIFE SCIENCES↗
NASA NTRS1994

Native Defect Related Optical Properties of ZnGeP2

We present photoluminescence, photoconductivity, and optical absorption spectra for ZnGeP2 crystals grown from the melt by gradient freezing and from the vapor phase by high pressure physical vapor transport (HPVT). A model of donor and acceptor related subbands in the energy gap of ZnGeP2 is introduced that explains the experimental results. The emission with peak position at 1.2 eV is attributed to residual disorder on the cation sublattice. The lower absorption upon annealing is interpreted in terms of both the reduction of the disorder on the cation sublattice and changes in the Fermi level position. The n-type conductivity of ZnGeP2 Crystals grown under Ge-deficient conditions by the HPVT is related to the presence of additional donor states.

Dietz, N.↗
DOE OSTI2018

Strong Electronic Coupling of Molecular Sites to Graphitic Electrodes via Pyrazine Conjugation

Glassy carbon electrodes were functionalized with redox-active moieties by condensation of o-phenylenediamine derivatives with o-quinone sites native to graphitic carbon surfaces. Electrochemical and spectroscopic investigations establish that these graphite-conjugated catalysts (GCCs) exhibit strong electronic coupling to the electrode, leading to electron transfer (ET) behavior that diverges fundamentally from that of solution-phase or surface-tethered analogues. We find that (1) ET is not observed between the electrode and a redox-active GCC moiety regardless of applied potential. (2) ET is observed at GCCs only if the interfacial reaction is ion-coupled. (3) Even when ET is observed, the oxidation state of a transition metal GCC site remains unchanged. From these observations, we construct a mechanistic model for GCC sites in which ET behavior is identical to that of catalytically active metal surfaces rather than to that of molecules in solution. These results suggest that GCCs provide a versatile platform for bridging molecular and heterogeneous electrocatalysis.

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

Disturbance: a double-edged sword for restoration in a changing climate

Ecological restoration often relies on disturbance as a tool for establishing target plant communities, but disturbance can be a double-edged sword, at times initiating invasion and unintended outcomes. Here, in this study, we test how fire disturbance, designed to enhance restoration seeding success, combines with climate and initial vegetation conditions to shift perennial versus annual grass dominance and overall community diversity in Pacific Northwest grasslands. We seeded both native and introduced perennial grasses and native forbs in paired, replicated burned-unburned plots in three sites along a latitudinal climate gradient from southern Oregon to central-western Washington. Past restoration and climate manipulations at each site had increased the variation of starting conditions between plots. Burning promoted the expansion of extant forbs and perennial grasses across all sites. Burning also enhanced the seeding success of native perennial grass and native forbs at the northern and central site, and the success of introduced perennial grasses across all three sites. Annual grass dominance was driven more by latitude than burning, with annuals maintaining their dominance in the south and perennials in the north. At the same time, unrestored grasslands surrounding all sites remained dominated by perennial grasses, suggesting that initial plot clearing may have allowed for annual grass invasion in the southern site. When paired with disturbance, further warming may increase the risk of annual grass dominance, a potentially persistent state.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Single-Molecule Detection of the Encounter and Productive Electron Transfer Complexes of a Photosynthetic Reaction Center

Small, diffusible redox proteins play an essential role in electron transfer (ET) in respiration and photosynthesis, sustaining life on Earth by shuttling electrons between membrane-bound complexes via finely tuned and reversible interactions. Ensemble kinetic studies show transient ET complexes form in two distinct stages: an “encounter” complex largely mediated by electrostatic interactions, which subsequently, through subtle reorganization of the binding interface, forms a “productive” ET complex stabilized by additional hydrophobic interactions around the redox-active cofactors. Here, using single-molecule force spectroscopy (SMFS) we dissected the transient ET complexes formed between the photosynthetic reaction center-light harvesting complex 1 (RC-LH1) of Rhodobacter sphaeroides and its native electron donor cytochrome c 2 (cyt c 2 ). Importantly, SMFS resolves the distribution of interaction forces into low (~150 pN) and high (~330 pN) components, with the former more susceptible to salt concentration and to alteration of key charged residues on the RC. Thus, the low force component is suggested to reflect the contribution of electrostatic interactions in forming the initial encounter complex, whereas the high force component reflects the additional stabilization provided by hydrophobic interactions to the productive ET complex. Employing molecular dynamics simulations, we resolve five intermediate states that comprise the encounter, productive ET and leaving complexes, predicting a weak interaction between cyt c 2 and the LH1 ring near the RC-L subunit that could lie along the exit path for oxidized cyt c 2 . The multimodal nature of the interactions of ET complexes captured here may have wider implications for ET in all domains of life.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Activation dynamics of a water-soluble human mu-opioid receptor

The mu-opioid receptor (MOR), a class A G protein-coupled receptor mediates opioid analgesia and remains a central target for pain therapeutics. While crystal structures of MOR exist, they provide limited insight into the receptor’s dynamic conformational landscape underlying function. Here, we engineered a thermostable water-soluble MOR variant (wsMOR) that retains native-like ligand-binding and activation dynamics. This variant enables high-yield production and detailed solution-phase structural studies that are challenging with membrane-embedded MOR, providing a valuable tool for studying receptor activation and aqueous-phase drug screening. Using a combined computational and experimental approach, we performed long-timescale all-atom molecular dynamics simulations together with neutron scattering and single-molecule FRET, revealing a structurally stable receptor with a diverse ensemble of conformations at different temporal resolutions. In the ligand-free state, wsMOR displayed high conformational flexibility, which decreased upon agonist binding, particularly in transmembrane helix 6, a hallmark of G protein-coupled receptor activation. Positive allosteric modulation and G protein binding further stabilized active-like states. These findings highlight wsMOR’s conformational plasticity across picosecond to millisecond timescales and provide a foundation for structure-guided development of next-generation opioid ligands with improved efficacy and safety.

E, Agyemang [University of Tennessee Knoxville]↗
DOE OSTI2021

Persistent and partially mobile oxygen vacancies in Li-rich layered oxides

Increasing the energy density of layered oxide battery electrodes is challenging as accessing high states of delithiation often triggers voltage degradation and oxygen release. Here we utilize transmission-based X-ray absorption spectromicroscopy and ptychography on mechanically cross-sectioned Li 1.18–x Ni 0.21 Mn 0.53 Co 0.08 O 2–δ electrodes to quantitatively profile the oxygen deficiency over cycling at the nanoscale. The oxygen deficiency penetrates into the bulk of individual primary particles (~200 nm) and is well-described by oxygen vacancy diffusion. Using an array of characterization techniques, we demonstrate that, surprisingly, bulk oxygen vacancies that persist within the native layered phase are indeed responsible for the observed spectroscopic changes. We additionally show that the arrangement of primary particles within secondary particles (~5 μm) causes considerable heterogeneity in the extent of oxygen release between primary particles. Finally, our work merges an ensemble of length-spanning characterization methods and informs promising approaches to mitigate the deleterious effects of oxygen release in lithium-ion battery electrodes.

25 ENERGY STORAGE↗
NASA NTRS1997

NASA/DOD Aerospace Knowledge Diffusion Research Project. Paper 61: The Technical Communications Practices of ESL Aerospace Engineering Students in the United States: Results of a National Survey

When engineering students graduate and enter the world of work, they make the transition from an academic to a professional community of knowledge. The importance of oral and written communication to the professional success and advancement of engineers is well documented. For example, studies such as those conducted by Mailloux (1989) indicate that communicating data, information, and knowledge takes up as much as 80% of an engineer's time. However, these same studies also indicate that many engineering graduates cannot (a) write technical reports that effectively inform and influence decisionmaking, (b) present their ideas persuasively, and (c) communicate with their peers. If these statements are true, how is learning to communicate effectively in their professional knowledge community different for engineering students educated in the United States but who come from other cultures-cultures in which English is not the primary language of communication? Answering this question requires adequate and generalizable data about these students' communications abilities, skills, and competencies. To contribute to the answer, we undertook a national (mail) survey of 1,727 student members of the American Institute of Aeronautics and Astronautics (AIAA). The focus of our analysis and this paper is a comparison of the responses of 297 student members for whom English is a second language with the responses of 1,430 native English speaking students to queries regarding career choice, bilingualism and language fluency, communication skills, collaborative writing, computer use, and the use of electronic (computer) networks.

Webb, John R.↗
DOE OSTI2017

Native Vegetation Performance under a Solar PV Array at the National Wind Technology Center

Construction activities at most large-scale ground installations of photovoltaic (PV) arrays are preceded by land clearing and re-grading to uniform slope and smooth surface conditions to facilitate convenient construction access and facility operations. The impact to original vegetation is usually total eradication followed by installation of a gravel cover kept clear of vegetation by use of herbicides. The degree to which that total loss can be mitigated by some form of revegetation is a subject in its infancy, and most vegetation studies at PV development sites only address weed control and the impact of tall plants on the efficiency of the solar collectors from shading.This study seeks to address this void, advancing the state of knowledge of how constructed PV arrays affect ground-level environments, and to what degree plant cover, having acceptable characteristics within engineering constraints, can be re-established.

14 SOLAR ENERGY↗
NASA NTRS2022

Evaluation of IMERG Satellite Precipitation Over the Land-Coast-Ocean Continuum – Part Ii: Quantification

To understand and manage water systems under a changing climate and meet an increasing demand for water, a quantitative understanding of precipitation is most important in coastal regions. The capabilities of the Integrated Multi-satellitE Retrievals for Global Precipitation Measurement (IMERG) V06B product for precipitation quantification are examined over three coastal regions of the United States: the West Coast, the Gulf of Mexico, and the East Coast, all of which are characterized by different topographies and precipitation climatologies. A novel uncertainty analysis of IMERG is proposed that considers environmental and physical parameters such as elevation and distance to the coastline. The IMERG performance is traced back to its components, i.e., passive microwave (PMW), infrared (IR), and morphing-based estimates. The analysis is performed using high-resolution, high-quality Ground Validation Multi-Radar/Multi-Sensor (GV-MRMS) rainfall estimates as ground reference at the native resolution of IMERG of 30 min and 0.1°. IMERG Final (IM-F) quantification performance heavily depends on the respective contribution of PMW, IR, and morph components. IM-F and its components overestimate the contribution of light rainfall (<1 mm h−1) and underestimate the contribution of high rainfall rates (>10 mm h−1) to the total rainfall volume. Strong regional dependencies are highlighted, especially over the West Coast, where the proximity of complex terrain to the coastline challenges precipitation estimates. Other major drivers are the distance from the coastline, elevation, and precipitation types, especially over the land and coast surface types, that highlight the impact of precipitation regimes.

Atmosphere↗
DOE OSTI2017

In-situ neutron imaging of hydrogenous fuels in combustion generated porous carbons under dynamic and steady state pressure conditions

Here, we report results from experiments where we characterize the surface properties of soot particles interacting with high-pressure methane. We also found considerable differences in behavior of the soot material between static and dynamic pressure conditions that can be explained by multiscale correlations in the dynamics, from the micro to macro of the porous fractal-like carbon matrix. The measurements were possible utilizing cold neutron imaging of methane mixed with combustion generated carbon (soot) inside steel cells. The studies were performed under static and dynamic pressure conditions in the range 10-90 bar, and are of interest for applications of energy storage of hydrogenous fuels. The very high cross sections for neutrons compared to hard X-ray photons, enabled us to find considerable amounts of native hydrogen in the soot and to see and quantify the presence of hydrogen atoms in the carbon soot matrix under different pressure conditions. Our work lays the base for more detailed in-situ investigations on the interaction of porous carbon materials with hydrogen in practical environments for hydrogen and methane storage.

08 HYDROGEN↗
DOE OSTI2020

Beyond Idealized Models of Nanoscale Metal Hydrides for Hydrogen Storage

Metal hydrides are attractive for compact, low-pressure hydrogen storage, yet a foundational understanding of factors governing their thermodynamics and kinetics is still lacking. Predictive modeling from the atomic to the microstructural scale plays a critical role in addressing these gaps, particularly for nanoscale materials, which promise improved performance but are difficult to probe. In this paper, we summarize strategies being developed within the Hydrogen Materials—Advanced Research Consortium (HyMARC) for going beyond conventional models to incorporate more complex physics, more realistic structures, and better approximation of operation conditions in simulations of nanoscale metal hydrides. We highlight four beyond-ideal factors that influence predicted performance: (1) surface anharmonic dynamics, (2) interface and surface energy penalties, (3) mechanical stress under confinement, and (4) the presence of native surface oxide. Approaches for addressing these factors are demonstrated on model materials representative of high-capacity hydrogen storage systems, and implications for understanding performance under operating conditions are discussed.

08 HYDROGEN↗
DOE OSTI2017

When evolution is the solution to pollution: Key principles, and lessons from rapid repeated adaptation of killifish ( Fundulus heteroclitus ) populations

Abstract For most species, evolutionary adaptation is not expected to be sufficiently rapid to buffer the effects of human‐mediated environmental changes, including environmental pollution. Here we review how key features of populations, the characteristics of environmental pollution, and the genetic architecture underlying adaptive traits, may interact to shape the likelihood of evolutionary rescue from pollution. Large populations of Atlantic killifish (Fundulus heteroclitus) persist in some of the most contaminated estuaries of the United States, and killifish studies have provided some of the first insights into the types of genomic changes that enable rapid evolutionary rescue from complexly degraded environments. We describe how selection by industrial pollutants and other stressors has acted on multiple populations of killifish and posit that extreme nucleotide diversity uniquely positions this species for successful evolutionary adaptation. Mechanistic studies have identified some of the genetic underpinnings of adaptation to a well‐studied class of toxic pollutants; however, multiple genetic regions under selection in wild populations seem to reflect more complex responses to diverse native stressors and/or compensatory responses to primary adaptation. The discovery of these pollution‐adapted killifish populations suggests that the evolutionary influence of anthropogenic stressors as selective agents occurs widely. Yet adaptation to chemical pollution in terrestrial and aquatic vertebrate wildlife may rarely be a successful “solution to pollution” because potentially adaptive phenotypes may be complex and incur fitness costs, and therefore be unlikely to evolve quickly enough, especially in species with small population sizes.

Evolutionary Biology↗
DOE OSTI2021

Comparison of methodologies used to determine aromatic lignin unit ratios in lignocellulosic biomass

Abstract Background Multiple analytical methods have been developed to determine the ratios of aromatic lignin units, particularly the syringyl/guaiacyl (S/G) ratio, of lignin biopolymers in plant cell walls. Chemical degradation methods such as thioacidolysis produce aromatic lignin units that are released from certain linkages and may induce chemical changes rendering it difficult to distinguish and determine the source of specific aromatic lignin units released, as is the case with nitrobenzene oxidation methodology. NMR methods provide powerful tools used to analyze cell walls for lignin composition and linkage information. Pyrolysis-mass spectrometry methods are also widely used, particularly as high-throughput methodologies. However, the different techniques used to analyze aromatic lignin unit ratios frequently yield different results within and across particular studies, making it difficult to interpret and compare results. This also makes it difficult to obtain meaningful insights relating these measurements to other characteristics of plant cell walls that may impact biomass sustainability and conversion metrics for the production of bio-derived fuels and chemicals. Results The authors compared the S/G lignin unit ratios obtained from thioacidolysis, pyrolysis-molecular beam mass spectrometry (py-MBMS), HSQC liquid-state NMR and solid-state (ss) NMR methodologies of pine, several genotypes of poplar, and corn stover biomass. An underutilized approach to deconvolute ssNMR spectra was implemented to derive S/G ratios. The S/G ratios obtained for the samples did not agree across the different methods, but trends were similar with the most agreement among the py-MBMS, HSQC NMR and deconvoluted ssNMR methods. The relationship between S/G, thioacidolysis yields, and linkage analysis determined by HSQC is also addressed. Conclusions This work demonstrates that different methods using chemical, thermal, and non-destructive NMR techniques to determine native lignin S/G ratios in plant cell walls may yield different results depending on species and linkage abundances. Spectral deconvolution can be applied to many hardwoods with lignin dominated by S and G units, but the results may not be reliable for some woody and grassy species of more diverse lignin composition. HSQC may be a better method for analyzing lignin in those species given the wealth of information provided on additional aromatic moieties and bond linkages. Additionally, trends or correlations in lignin characteristics such as S/G ratios and lignin linkages within the same species such as poplar may not necessarily exhibit the same trends or correlations made across different biomass types. Careful consideration is required when choosing a method to measure S/G ratios and the benefits and shortcomings of each method discussed here are summarized.

09 BIOMASS FUELS↗
DOE OSTI2022

Beyond green with synthetic chlorophylls – Connecting structural features with spectral properties

The distinct features of chlorophylls in photosynthesis have led to the formation of numerous derivatives for applications encompassing solar energy conversion, molecular photonics, photodynamic therapy, and molecular imaging. Synthetic chlorins created de novo and bearing a geminal dimethyl group in the reduced ring have proved invaluable for fundamental studies. Four decades of research have led to accumulation of tabulated spectra for > 400 such synthetic chlorins with distinct structural frameworks (17-oxochlorins, 13 1 -oxophorbines, chlorinimides) and substituents (alkyl, aryl, ethynyl, phenylethynyl, acetyl, formyl) located at specific (meso, β) positions. In this review, spectral traces (324 absorption, 247 fluorescence) are assembled along with photophysical data including the molar absorption coefficient (ε), fluorescence quantum yield (Φ f ) and singlet excited-state lifetime (τ s ). The review uses the accumulated spectral data derived from chlorins all containing a uniform molecular scaffold to (1) highlight the effects of molecular structure on spectral features, and (2) identify trends including how ε, Φ f and τ s vary with wavelength and other features. Use of a common geminal-dimethyl-substituted chlorin scaffold – beginning with no substituents, to one substituent at designated sites, and to 2 or more substituents – provides a systematic Aufbau approach for understanding the absorption spectra of chlorins on a path to and beyond the native chlorophylls. Finally, the review provides insights concerning the rational design of potent analogues of Nature’s preeminent red-region absorbers for potential utilization in diverse applications and is aimed at multiple audiences: those interested in spectral properties, tetrapyrrole photophysics, and the molecular design of new chromophores.

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

An auto-inhibited state of protein kinase G and implications for selective activation

Cyclic GMP-dependent protein kinases (PKGs) are key mediators of the nitric oxide/cyclic guanosine monophosphate (cGMP) signaling pathway that regulates biological functions as diverse as smooth muscle contraction, cardiac function, and axon guidance. Understanding how cGMP differentially triggers mammalian PKG isoforms could lead to new therapeutics that inhibit or activate PKGs, complementing drugs that target nitric oxide synthases and cyclic nucleotide phosphodiesterases in this signaling axis. Alternate splicing of PRKG1 transcripts confers distinct leucine zippers, linkers, and auto-inhibitory (AI) pseudo-substrate sequences to PKG Iα and Iβ that result in isoform-specific activation properties, but the mechanism of enzyme auto-inhibition and its alleviation by cGMP is not well understood. Here, we present a crystal structure of PKG Iβ in which the AI sequence and the cyclic nucleotide-binding (CNB) domains are bound to the catalytic domain, providing a snapshot of the auto-inhibited state. Specific contacts between the PKG Iβ AI sequence and the enzyme active site help explain isoform-specific activation constants and the effects of phosphorylation in the linker. We also present a crystal structure of a PKG I CNB domain with an activating mutation linked to Thoracic Aortic Aneurysms and Dissections. Similarity of this structure to wildtype cGMP-bound domains and differences with the auto-inhibited enzyme provide a mechanistic basis for constitutive activation. We show that PKG Iβ auto-inhibition is mediated by contacts within each monomer of the native full-length dimeric protein, and using the available structural and biochemical data we develop a model for the regulation and cooperative activation of PKGs.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Gas-Cooled High-Temperature Pebble-Bed Reactor Reference Plant Model

This report details a fully coupled neutronics thermal hydraulics reference plant model for a gas-cooled high-temperature pebble-bed reactor. The multiphysics model is developed on the Nuclear Regulatory Commission's Comprehensive Reactor Analysis Bundle (BlueCRAB) available on the Idaho National Laboratory high performance computer, which natively and seamlessly couples Griffin, Pronghorn, and the BISON MOOSE-based applications. Griffin provides the reactor physics capabilities including depletion to the equilibrium core, k-eigenvalue, adjoint, and transient solutions. Pronghorn solves the porous medium equations for the fluid regions and conduction in the solid regions. BISON solves thermal conduction problems for the average pebble and TRISO in the pebble-bed core thus providing the fuel and moderator spatial fields for each pebble burnup group. The neutronics feedback relies primarily on fuel and moderator temperatures. We present results for the coupled steady state equilibrium core and a protected loss of flow event. Although this model is to be considered prototypical with regard to the capabilities in BlueCRAB, its results are consistent with published work by the Institute of Nuclear and New Energy Technology (INET) in China and other research entities.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

DTK C/Fortran Interface Development for NEAMS FSI Simulations

This report documents the development of DataTransferKit (DTK) C and Fortran interfaces for fluid-structure-interaction (FSI) simulations in NEAMS. In these simulations, the codes Nek5000 and Diablo are being coupled within the SHARP framework to study flow-induced vibration (FIV) in reactor steam generators. We will review the current Nek5000/Diablo coupling algorithm in SHARP and the current state of the solution transfer scheme used in this implementation. We will then present existing DTK algorithms which may be used instead to provide an improvement in both flexibility and scalability of the current SHARP implementation. We will show how these can be used within the current FSI scheme using a new set of interfaces to the algorithms developed by this work. These new interfaces currently expose the mesh-free solution transfer algorithms in DTK, a C++ library, and are written in C and Fortran to enable coupling of both Nek5000 and Diablo in their native Fortran language. They have been compiled and tested on Cooley, the test-bed machine for Mira at ALCF.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗