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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Nuclear Power's Future Role in a Decarbonized U.S. Electricity System

This study explores the potential future role of nuclear energy in a decarbonized U.S. electricity system through a multi-model comparison approach. We employ four state-of-the-art CEMs with native and harmonized input assumptions, layered with different policy and technology trajectories. Comparing outputs across models, technology assumptions, and policy scenarios informs model understanding, interpretation, and development decisions. Under current policies, models differ in their projections for nuclear retirements, but nuclear power plants consistently run with high capacity factors and new builds only occur in scenarios with very low nuclear costs. String power sector carbon policies drive models to align in keeping existing nuclear capacity and employing nuclear plant flexibility, but they may not be enough to bring new nuclear capacity online in the absence of significant cost declines. Therefore, significant economic deployment of new nuclear capacity requires both a stringent electric sector CO2 policy and very low cost assumptions for new nuclear. While these scenarios should not be interpreted as predictions, they are informative for understanding differing model assessments of the relative competitiveness of nuclear energy under a range of policy and technology conditions.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2019

The dynamic conformational landscape of the protein methyltransferase SETD8

Elucidating the conformational heterogeneity of proteins is essential for understanding protein function and developing exogenous ligands. With the rapid development of experimental and computational methods, it is of great interest to integrate these approaches to illuminate the conformational landscapes of target proteins. SETD8 is a protein lysine methyltransferase (PKMT), which functions in vivo via the methylation of histone and nonhistone targets. Utilizing covalent inhibitors and depleting native ligands to trap hidden conformational states, we obtained diverse X-ray structures of SETD8. These structures were used to seed distributed atomistic molecular dynamics simulations that generated a total of six milliseconds of trajectory data. Markov state models, built via an automated machine learning approach and corroborated experimentally, reveal how slow conformational motions and conformational states are relevant to catalysis. These findings provide molecular insight on enzymatic catalysis and allosteric mechanisms of a PKMT via its detailed conformational landscape.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Nanoscale observation of the natural structure of milk-fat globules and casein micelles in the liquid condition using a scanning electron assisted dielectric microscopy

Recently, aqueous nanoparticles have been used in drug-delivery systems for new type medicines. In particular, milk-casein micelles have been used as drug nanocarriers for targeting cancer cells. Therefore, nanostructure observation of particles and micelles in their native liquid condition is indispensable for analysing their function and mechanisms. However, traditional optical and scanning electron microscopy have difficulty observing the nanostructures of aqueous micelles. Recently, we developed a novel imaging technique called scanning electron-assisted dielectric microscopy (SE-ADM) that enables observation of various biological specimens in water with very little radiation damage and high-contrast imaging without staining or fixation at an 8-nm spatial resolution. In this study, for the first time, we show that the SE-ADM system is capable of high-resolution observation of whole-milk specimens in their natural state. Moreover, we successfully observe the casein micelles and milk-fat globules in an intact liquid condition. Our SE-ADM system can be applied to various biological particles and micelles in a native liquid state. - Highlights: • We directly observed the whole-milk specimens of natural state using our SE-ADM. • We have performed clear observation of milk-fat globules and casein micelles. • Our system images the white milk-fat globules with small black casein micelles. • SE-ADM system can be applied to various aqueous nanoparticle specimens.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Conservation Habitat Assessment and Mitigation Prioritization for the Hanford Site: Proposed Methodology

The central Hanford Site extends over 312 mi 2 in south-central Washington State, with State Route 240 providing the main boundary to the south and west and the Columbia River bounding it on the north and east. The Hanford Site is within the largest remaining area of contiguous native shrub-steppe and grasslands in Washington State. It also contains some of the most extensive dune systems in the region and is home to hundreds of plant and wildlife species. The natural resources on the Hanford Site are of notable value, both locally and regionally. This area has been home to several Native American Tribes. Remnants, artifacts, and burial sites associated with historical Tribal activity are found throughout the Hanford Site, highlighting that this area is also culturally significant and important to the Tribes today. The U.S. Department of Energy (DOE) currently manages the Hanford Site. In 1989 DOE entered into the Tri-Party Agreement with the U.S. Environmental Protection Agency and the Washington State Department of Ecology. Since then DOE has invested in cleanup of the Hanford Site to address the nuclear waste and pollution remaining from the nuclear reactors constructed to produce plutonium during World War II as part of the Manhattan Project and the Cold War Era. As described on DOE’s website (https://www.energy.gov/em/hanford-site), “after more than two decades of cleanup, considerable progress has been made at Hanford, reducing the risk the site poses to the health and safety of workers, the public, and the environment.”

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Unusual zwitterionic catalytic site of SARS–CoV-2 main protease revealed by neutron crystallography

The main protease (3CL M pro ) from SARS–CoV-2, the etiological agent of COVID-19, is an essential enzyme for viral replication. 3CL M pro possesses an unusual catalytic dyad composed of Cys 145 and His 41 residues. A critical question in the field has been what the protonation states of the ionizable residues in the substrate-binding active-site cavity are; resolving this point would help understand the catalytic details of the enzyme and inform rational drug development against this pernicious virus. Here, we present the room-temperature neutron structure of 3CL M pro , which allowed direct determination of hydrogen atom positions and, hence, protonation states in the protease. We observe that the catalytic site natively adopts a zwitterionic reactive form in which Cys 145 is in the negatively charged thiolate state and His 41 is doubly protonated and positively charged, instead of the neutral unreactive state usually envisaged. The neutron structure also identified the protonation states, and thus electrical charges, of all other amino acid residues and revealed intricate hydrogen-bonding networks in the active-site cavity and at the dimer interface. The fine atomic details present in this structure were made possible by the unique scattering properties of the neutron, which is an ideal probe for locating hydrogen positions and experimentally determining protonation states at near-physiological temperature. Our observations provide critical information for structure-assisted and computational drug design, allowing precise tailoring of inhibitors to the enzyme's electrostatic environment.

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

Surface-Induced Deprotonation of Thiol Ligands Impacts the Optical Response of CdS Quantum Dots

Cadmium chalcogenide quantum dots (QDs) passivated by thiol-based ligands exhibit several advantages in their applications in lighting, sensing, and imaging technologies. However, their emission is sensitive to thiol concentrations, pH conditions, and temperatures. Using calculations based on the density functional theory, we identify conditions for thiol/thiolate equilibrium at the CdS QD surface that either eliminate or introduce optically inactive hole trap states favoring or disfavoring the emission. Our calculations indicate much weaker interactions between the QD and protonated species (thiols), compared to their deprotonated counterparts (thiolates). Additionally, the surface of CdS QD facilitates the partial deprotonation of thiols, leading to the formation of an additional stable networking conformation where the proton is shared between the ligand and the QD surface. Thiolates strongly reduce the optical intensity of low-energy transitions in CdS QDs, contributing thiolate-localized hole trap states at the QD band gap. However, networking between the thiols and the surface, as well as the presence of native ligands such as primary amines, stabilize such trap states brightening the lowest optical transitions. This explains the increased emission of thiol-passivated QDs at lower concentrations in neutral or acidic solutions. Surface-mediated bias toward deprotonated species and their contribution to optically inactive states also rationalizes irreversible emission quenching and bleaching in the CdSe/CdS QDs exposed to high temperatures or intensive laser pulse.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Thermodynamic Hydricity of [FeFe]-Hydrogenases

In this Perspective, recent advances in the mechanistic understanding of [FeFe]-hydrogenases are analyzed using thermodynamic principles that have been instrumental for the rational design of state-of-the-art molecular electrocatalysts for production and oxidation of H2. After remaining elusive for many years, a terminal hydride state has now been identified in several native and artificial [FeFe]-hydrogenases. Determination of the hydricity of this crucial catalytic intermediate reveals that modification of amino acid residues in the proton transport channel changes the intrinsic thermodynamic bias of the enzyme to favor oxidation of H2 via heterolytic cleavage of the H H bond. From this vantage point, the structure and catalytic function of the hydride state and the controversial super-reduced state are considered with an eye towards key hydrogen bonding interactions between the active site and the extended protein environment. This research was supported as part of the Center for Molecular Electrocatalysis, an Energy Frontier Research Center funded by the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences. Pacific Northwest National Laboratory is operated by Battelle for DOE.

Wiedner, Eric S.↗
DOE OSTI2019

Vacuum Sanitation Energy Efficiency Retrofits Project

The Alaska Native Tribal Health Consortium (ANTHC) is a non-profit Tribal health organization designed to meet the unique health needs of Alaska Native and American Indian people living in Alaska. In partnership with communities and health organizations across the state, ANTHC provides health services to over 175,000 Alaska Native and American Indian people. Part of ANTHC’s mission includes ensuring that Native Alaskan communities have access to clean and safe water and sewer services. ANTHC works with communities to provide safe drinking water and healthy wastewater services that directly supports the health of Alaska Native people. To ensure water and sewer facilities operate sustainably, ANTHC Alaska Rural Utility Collaborative (ARUC) and Tribal Utility Support (TUS) programs provide operations and maintenance services on rural sanitation facilities. A key component of many water and sanitation systems in rural Alaskan villages is the vacuum sewer system, which is typically installed in places where the topography is primarily flat, and the elevation differential is not enough for a gravity powered sewer system to function without freezing during the winter. The vacuum sewer system is also the most costly and energy intensive form of sewer system, due to many factors including: large horsepower vacuum pumps needed for operation, potential for frequent vacuum leaks which increase the pump’s run-times, manpower needed to maintain pipe grade throughout the system, and the amount of heat needed to be added to the above ground pipes to keep them from freezing. The Vacuum Sanitation Energy Efficiency Retrofits Project implemented strategies to reduce the operating costs for vacuum sewer systems located in the remote Alaskan communities of Alakanuk, Kotlik, and Noorvik. A variety of deep energy efficiency retrofits were installed to reduce the amount of diesel fuel and electricity required to operate these systems which use large amounts of energy to pump, heat, and collect sewage from the community.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2016

Comparison of native and non-native ubiquitin oligomers reveals analogous structures and reactivities: Comparison of Native and Non-Native Ubiquitin Oligomers

Ubiquitin (Ub) chains regulate a wide range of biological processes, and Ub chain connectivity is a critical determinant of the many regulatory roles that this post-translational modification plays in cells. To understand how distinct Ub chains orchestrate different biochemical events, we and other investigators have developed enzymatic and non-enzymatic methods to synthesize Ub chains of well-defined length and connectivity. A number of chemical approaches have been used to generate Ub oligomers connected by non-native linkages; however, few studies have examined the extent to which non-native linkages recapitulate the structural and functional properties associated with native isopeptide bonds. Here, we compare the structure and function of Ub dimers bearing native and non-native linkages. Using small-angle X-ray scattering (SAXS) analysis, we show that scattering profiles for the two types of dimers are similar. Moreover, using an experimental structural library and atomistic simulations to fit the experimental SAXS profiles, we find that the two types of Ub dimers can be matched to analogous structures. An important application of non-native Ub oligomers is to probe the activity and selectivity of deubiquitinases. Through steady-state kinetic analyses, we demonstrate that different families of deubiquitinases hydrolyze native and non-native isopeptide linkages with comparable efficiency and selectivity. Considering the significant challenges associated with building topologically diverse native Ub chains, our results illustrate that chains harboring non-native linkages can serve as surrogate substrates for explorations of Ub function.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRSDate not supplied

Mapping Wetland and Riparian Areas to Support Rio Grande Cutthroat Trout Habitat Restoration

The Rio Grande cutthroat trout (Oncorhynchus clarki virginalis; RGCT) population has declined significantly over the last century due to habitat loss, competition, and hybridization with non-native trout species. The species currently occupies roughly 11% of its historic habitat. Conservation efforts led by government and private actors have succeeded in increasing RGCT populations since the early 2000s. State, federal, and private partners began the largest native trout restoration initiative in North America. Since 2002, these efforts have included wetland and riparian area restoration and RGCT reintroduction. Current restoration efforts focus on restoring the Costilla Creek Watershed located in Colorado and New Mexico to provide cool water temperatures, improve water quality, and maintain suitable habitat for the trout species. To guide these restoration efforts, the team conducted a rapid assessment to locate and characterize wetland and riparian areas in the Costilla Creek watershed. The team utilized NASA data from the Landsat 8 Operational Land Imager (OLI), as well as the Sentinel-2 MultiSpectral Instrument (MSI), and the Sentinel-1 Synthetic Aperture Radar (SAR) for May 2016 to October 2019. To produce probability maps of wetland presence, the team used the Software for Assisted Habitat Modeling (SAHM) incorporating predictor variables generated from topographic indices, spectral indices, and radar. The top three models (General Wetland model, Stream and Wetland Connectivity model, and Inclusive Wetland model) showed a strong ability to detect wetlands. They all had AUC values greater than 0.9 and had high overlap with wetland areas during visual assessment over high-resolution imagery. The General Wetland model output was converted into a wetland polygon dataset and polygons were classified by wetland type. The resulting maps and datasets will support partners in determining the extent of possible RGCT habitat and identifying where habitat restoration efforts may be needed.

NASA DEVELOP↗
DOE OSTI2023

Chemical Profiles of the Oxides on Tantalum in State of the Art Superconducting Circuits

Abstract Over the past decades, superconducting qubits have emerged as one of the leading hardware platforms for realizing a quantum processor. Consequently, researchers have made significant effort to understand the loss channels that limit the coherence times of superconducting qubits. A major source of loss has been attributed to two level systems that are present at the material interfaces. It is recently shown that replacing the metal in the capacitor of a transmon with tantalum yields record relaxation and coherence times for superconducting qubits, motivating a detailed study of the tantalum surface. In this work, the chemical profile of the surface of tantalum films grown on c‐plane sapphire using variable energy X‐ray photoelectron spectroscopy (VEXPS) is studied. The different oxidation states of tantalum that are present in the native oxide resulting from exposure to air are identified, and their distribution through the depth of the film is measured. Furthermore, it is shown how the volume and depth distribution of these tantalum oxidation states can be altered by various chemical treatments. Correlating these measurements with detailed measurements of quantum devices may elucidate the underlying microscopic sources of loss.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Measurement of valence-band offset at native oxide/BaSi{sub 2} interfaces by hard x-ray photoelectron spectroscopy

Undoped n-type BaSi{sub 2} films were grown on Si(111) by molecular beam epitaxy, and the valence band (VB) offset at the interface between the BaSi{sub 2} and its native oxide was measured by hard x-ray photoelectron spectroscopy (HAXPES) at room temperature. HAXPES enabled us to investigate the electronic states of the buried BaSi{sub 2} layer non-destructively thanks to its large analysis depth. We performed the depth-analysis by varying the take-off angle (TOA) of photoelectrons as 15°, 30°, and 90° with respect to the sample surface and succeeded to obtain the VB spectra of the BaSi{sub 2} and the native oxide separately. The VB maximum was located at −1.0 eV from the Fermi energy for the BaSi{sub 2} and −4.9 eV for the native oxide. We found that the band bending did not occur near the native oxide/BaSi{sub 2} interface. This result was clarified by the fact that the core-level emission peaks did not shift regardless of TOA (i.e., analysis depth). Thus, the barrier height of the native oxide for the minority-carriers in the undoped n-BaSi{sub 2} (holes) was determined to be 3.9 eV. No band bending in the BaSi{sub 2} close to the interface also suggests that the large minority-carrier lifetime in undoped n-BaSi{sub 2} films capped with native oxide is attributed not to the band bending in the BaSi{sub 2}, which pushes away photogenerated minority carriers from the defective surface region, but to the decrease of defective states by the native oxide.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Effect of 60 Co γ-radiation on the tetrafluoroethylene/perfluoro(methyl vinyl ether) copolymer

The chemical and paramagnetic composition of the surface of the tetrafluoroethylene / perfluoro(methyl vinyl ether) copolymer (MFA) was investigated before and after γ-irradiation. The content of fluorine and carbon decreases at radiolysis of MFA, as well as the proportion of oxygen increases as a result of the oxidation reaction of radicals formed during γ-irradiation. The electron paramagnetic resonance (EPR) spectrum of the copolymer irradiated at 77 K contains the radicals ~CF 2 C∙FCF 2 ~ (1) and >CFOC∙F 2 (2). The absence of ~CF 2 C∙F 2 radicals, which can be formed at radiolytic rupture of the C—C bond of the copolymer main chain is associated with the effect of recombination of the resulting radical pair. The EPR spectrum of irradiated MFA at 300 K only recorded radical (1), which transform into peroxide radicals when air oxygen is introduced into the irradiated sample. Thermomechanical curves of native and radiolyzed MFA show three structural states of the amorphous block (glass, transition region, plateau of highly elastic deformation), as well as melting and molecular flow of the copolymer. The radio thermoluminescence curve shows five maxima associated with the emission of light during the recombination of stabilized ions and radicals during heating of the pre-irradiated MFA at 77 K. The temperature of the luminescence peak maximum at 336 K is close to the temperature of the onset of the devitrification of the chains of the amorphous block of MFA on the thermomechanical curve at 341 K. Irradiation leads to an increase in crystallinity of MFA. The heat of fusion of irradiated MFA on the Differential Scanning Calorimeter (DSC) curve is 50 % higher than the fusion heat of native copolymer. During the heating of γ-irradiated MFA, the relative content of COF molecules in the thermal decomposition products increases by an order of magnitude.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

A Molecular Mechanism for Nonphotochemical Quenching in Cyanobacteria

The cyanobacterial orange carotenoid protein (OCP) protects photosynthetic cyanobacteria from photodamage by dissipating excess excitation energy collected by phycobilisomes (PBS) as heat. Dissociation of the PBS–OCP complex in vivo is facilitated by another protein known as the fluorescence recovery protein (FRP), which primarily exists as a dimeric complex. In this work, we used various mass spectrometry (MS)-based techniques to investigate the molecular mechanism of this FRP-mediated process. FRP in the dimeric state (dFRP) retains its high affinity for the C-terminal domain (CTD) of OCP in the red state (OCP r ). Site-directed mutagenesis and native MS suggest the head region on FRP is a candidate to bind OCP. After attachment to the CTD, the conformational changes of dFRP allow it to bridge the two domains, facilitating the reversion of OCPr into the orange state (OCP o ) accompanied by a structural rearrangement of dFRP. Interestingly, we found a mutual response between FRP and OCP; that is, FRP and OCP r destabilize each other, whereas FRP and OCP o stabilize each other. A detailed mechanism of FRP function is proposed on the basis of the experimental results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Spatiotemporal variability in water sources of urban soils and trees in the semiarid, irrigated Salt Lake Valley

Plant transpiration is a critical process in ecohydrology and urban water budgets. Urban forests in the semiarid cities of the western United States are composed largely of non-native species sustained by irrigation. Given that the major end use of water in these cities is usually landscape irrigation, the efficiency of irrigation practices is essential in future water conservation measures. The dependence of urban trees on irrigation is driven not only by the availability of alternative water sources (e.g., precipitation) but also by patterns of infiltration and mobility of soil water. In this study, we used hydrogen and oxygen stable isotopes to identify spatiotemporal dynamics of trees, of varied sizes and species, and shallow soil water apportioning of irrigation versus winter snowmelt in urban parks in the semiarid Salt Lake Valley. We estimate for this ecosystem that, on average, >70% of tree transpiration and soil moisture during the summer originate from irrigation, with lower proportions of snowmelt (<30%) from the preceding winter. This implies that a fraction of summer transpiration is originated from out of phase precipitation inputs. Irrigation fractions are dominant throughout the growing season for soil and stem water, but snowmelt fractions increase in stem water towards the end of summer. Tree size, location, and species were not strongly associated with water sources under well-irrigated conditions. These results show that urban tree management practices should consider the impact of both irrigation practices and residual precipitation inputs, highlighting the importance of examining interannual time scales when calculating the local water budget.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2012

Reproducing Natural Spider Silks' Copolymer Behavior in Synthetic Silk Mimics

Dragline silk from orb-weaving spiders is a copolymer of two large proteins, major ampullate spidroin 1 (MaSp1) and 2 (MaSp2). The ratio of these proteins is known to have a large variation across different species of orb-weaving spiders. NMR results from gland material of two different species of spiders, N. clavipes and A. aurantia, indicates that MaSp1 proteins are more easily formed into β-sheet nanostructures, while MaSp2 proteins form random coil and helical structures. To test if this behavior of natural silk proteins could be reproduced by recombinantly produced spider silk mimic protein, recombinant MaSp1/MaSp2 mixed fibers as well as chimeric silk fibers from MaSp1 and MaSp2 sequences in a single protein were produced based on the variable ratio and conserved motifs of MaSp1 and MaSp2 in native silk fiber. Mechanical properties, solid-state NMR, and XRD results of tested synthetic fibers indicate the differing roles of MaSp1 and MaSp2 in the fiber and verify the importance of postspin stretching treatment in helping the fiber to form the proper spatial structure.

An, Bo↗
DOE OSTI2020

Real-time tracking of protein unfolding with time-resolved x-ray solution scattering

The correct folding of proteins is of paramount importance for their function, and protein misfolding is believed to be the primary cause of a wide range of diseases. Protein folding has been investigated with time-averaged methods and time-resolved spectroscopy, but observing the structural dynamics of the unfolding process in real-time is challenging. Here, we demonstrate an approach to directly reveal the structural changes in the unfolding reaction. We use nano- to millisecond time-resolved x-ray solution scattering to probe the unfolding of apomyoglobin. The unfolding reaction was triggered using a temperature jump, which was induced by a nanosecond laser pulse. We demonstrate a new strategy to interpret time-resolved x-ray solution scattering data, which evaluates ensembles of structures obtained from molecular dynamics simulations. We find that apomyoglobin passes three states when unfolding, which we characterize as native, molten globule, and unfolded. The molten globule dominates the population under the conditions investigated herein, whereas native and unfolded structures primarily contribute before the laser jump and 30 μs after it, respectively. The molten globule retains much of the native structure but shows a dynamic pattern of inter-residue contacts. Our study demonstrates a new strategy to directly observe structural changes over the cause of the unfolding reaction, providing time- and spatially resolved atomic details of the folding mechanism of globular proteins.

59 BASIC BIOLOGICAL SCIENCES↗