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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Room temperature XFEL crystallography reveals asymmetry in the vicinity of the two phylloquinones in photosystem I.

Photosystem I (PS I) has a symmetric structure with two highly similar branches of pigments at the center that are involved in electron transfer, but shows very different efficiency along the two branches. We have determined the structure of cyanobacterial PS I at room temperature (RT) using femtosecond X-ray pulses from an X-ray free electron laser (XFEL) that shows a clear expansion of the entire protein complex in the direction of the membrane plane, when compared to previous cryogenic structures. This trend was observed by complementary datasets taken at multiple XFEL beamlines. In the RT structure of PS I, we also observe conformational differences between the two branches in the reaction center around the secondary electron acceptors A 1A and A 1B . The π-stacked Phe residues are rotated with a more parallel orientation in the A-branch and an almost perpendicular confirmation in the B-branch, and the symmetry breaking PsaB-Trp673 is tilted and further away from A 1A . These changes increase the asymmetry between the branches and may provide insights into the preferential directionality of electron transfer.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Tree foliage as a net accumulator of highly toxic methylmercury

Tree canopies are known to elevate atmospheric inputs of both mercury (Hg) and methylmercury (MeHg). While foliar uptake of gaseous Hg is well documented, little is known regarding the temporal dynamics and origins of MeHg in tree foliage, which represents typically less than 1% of total Hg in foliage. In this work, we examined the foliar total Hg and MeHg content by following the growth of five individual trees of American Beech (Fagus grandifolia) for one growing season (April–November, 2017) in North Carolina, USA. We show that similar to other studies foliar Hg content increased almost linearly over time, with daily accumulation rates ranging from 0.123 to 0.161 ng/g/day. However, not all trees showed linear increases of foliar MeHg content along the growing season; we found that 2 out of 5 trees showed elevated foliar MeHg content at the initial phase of the growing season but their MeHg content declined through early summer. However, foliar MeHg content among all 5 trees showed eventual increases through the end of the growing season, proving that foliage is a net accumulator of MeHg while foliar gain of biomass did not “dilute” MeHg content.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Untangling the sequence of events during the S 2 → S 3 transition in photosystem II and implications for the water oxidation mechanism

In oxygenic photosynthesis, light-driven oxidation of water to molecular oxygen is carried out by the oxygen-evolving complex (OEC) in photosystem II (PS II). Recently, we reported the room-temperature structures of PS II in the four (semi)stable S-states, S 1 , S 2 , S 3 , and S 0 , showing that a water molecule is inserted during the S 2 → S 3 transition, as a new bridging O(H)-ligand between Mn1 and Ca. To understand the sequence of events leading to the formation of this last stable intermediate state before O 2 formation, we recorded diffraction and Mn X-ray emission spectroscopy (XES) data at several time points during the S 2 → S 3 transition. At the electron acceptor site, changes due to the two-electron redox chemistry at the quinones, Q A and Q B , are observed. At the donor site, tyrosine Y Z and His190 H-bonded to it move by 50 µs after the second flash, and Glu189 moves away from Ca. This is followed by Mn1 and Mn4 moving apart, and the insertion of O X (H) at the open coordination site of Mn1. This water, possibly a ligand of Ca, could be supplied via a “water wheel”-like arrangement of five waters next to the OEC that is connected by a large channel to the bulk solvent. XES spectra show that Mn oxidation (τ of ∼350 µs) during the S 2 → S 3 transition mirrors the appearance of O X electron density. This indicates that the oxidation state change and the insertion of water as a bridging atom between Mn1 and Ca are highly correlated.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Quashing a suspected selection bias in galaxy samples having dynamically measured supermassive black holes

Local early-type galaxies (ETGs) with directly measured black hole masses, M bh , have been reported to represent a biased sample relative to the ETG population at large. Such galaxies with Spitzer Space Telescope imaging have been purported to possess velocity dispersions, σ, at least ∼0.1 dex larger for a given galaxy stellar mass, M * , gal , than is typically observed among thousands of ETGs imaged by the Sloan Digital Sky Survey (SDSS). This apparent offset led Shankar et al. to reduce the normalisation of the observed M bh ∝ σ 5 relation by at least ∼0.5 dex to give their ‘intrinsic relations’, including σ-based modifications to the observed M bh –M * , gal relation. These modifications were based on the untested assumption that the stellar masses had been derived consistently between the two samples. Here, we provide the necessary check using galaxies common to the Spitzer Survey of Stellar Structure in Galaxies (S 4 G) and the SDSS. We find that the stellar masses of galaxies with and without directly measured black hole masses had appeared offset from each other due to the use of inconsistent stellar mass-to-light ratios, Υ * , for the optical and infrared data. We briefly discuss the ‘intrinsic relations’ and why some of these will at times appear to have had partial success when applied to data based on similarly inconsistent values ofΥ * . Finally, we reiterate the importance of the υ (lower-case Υ) term, which we previously introduced into the M bh –M * relations to help avoid Υ * -related mismatches.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

A prescription for the asteroseismic surface correction

In asteroseismology, the surface effect refers to a disparity between the observed and the modelled frequencies in stars with solar-like oscillations. It originates from improper modelling of the surface layers. Correcting the surface effect usually requires using functions with free parameters, which are conventionally fitted to the observed frequencies. On the basis that the correction should vary smoothly across the H–R diagram, we parameterize it as a simple function of surface gravity, effective temperature, and metallicity. We determine this function by fitting a wide range of stars. The absolute amount of the surface correction decreases with luminosity, but the ratio between it and νmax increases, suggesting the surface effect is more important for red giants than dwarfs. Applying the prescription can eliminate unrealistic surface correction, which improves parameter estimations with stellar modelling. Using two open clusters, we found a reduction of scatter in the model-derived ages for each star in the same cluster. As an important application, we provide a new revision for the Δν scaling relation that, for the first time, accounts for the surface correction. The values of the correction factor, f Δν , are up to 2 percent smaller than those determined without the surface effect considered, suggesting decreases of up to 4 percent in radii and up to 8 percent in masses when using the asteroseismic scaling relations. This revision brings the asteroseismic properties into an agreement with those determined from eclipsing binaries. The new correction factor and the stellar models with the corrected frequencies are available at https://www.github.com/parallelpro/surface.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

A unified exploration of the chronology of the Galaxy

The Milky Way has distinct structural stellar components linked to its formation and subsequent evolution, but disentangling them is non-trivial. With the recent availability of high-quality data for a large numbers of stars in the Milky Way, it is a natural next step for research in the evolution of the Galaxy to perform automated explorations with unsupervised methods of the structures hidden in the combination of large-scale spectroscopic, astrometric, and asteroseismic data sets. We determine precise stellar properties for 21 076 red giants, mainly spanning 2–15 kpc in Galactocentric radii, making it the largest sample of red giants with measured asteroseismic ages available to date. We explore the nature of different stellar structures in the Galactic disc by using Gaussian mixture models as an unsupervised clustering method to find substructure in the combined chemical, kinematic, and age subspace. The best-fitting mixture model yields four distinct physical Galactic components in the stellar disc: the thin disc, the kinematically heated thin disc, the thick disc, and the stellar halo. We find hints of an age asymmetry between the Northern and Southern hemisphere, and we measure the vertical and radial age gradient of the Galactic disc using the asteroseismic ages extended to further distances than previous studies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Indirect determination of the astrophysical S factor for the Li 6 ( p , γ ) Be 7 reaction using the asymptotic normalization coefficient method

The 6 Li(p,γ) 7 Be cross section influences a variety of astrophysical scenarios, including big-bang and stellar nucleosynthesis. In recent years, conflicting results of direct measurements have been published, reporting contradictory low-energy trends. To shed light on the contradiction between the existing data sets, the reaction was studied using the asymptotic normalization coefficient (ANC) technique which was up-to-now never used for this reaction. To derive the ANC, the 6 Li( 3 He,d) 7 Be transfer reaction, studied at the Department of Physics and Astronomy of the University of Catania and at the John. D. Fox Superconducting Accelerator Laboratory at Florida State University, was re-analyzed, focusing on the proton transfer mechanism [the α transfer process is discussed by Kiss et al. [Phys. Lett. B 807, 135606 (2020)]. Here, the energy of the 3 He beam impinging on a 6 Li target was E lab = 3 MeV and E lab = 5 MeV. The yield of the emitted deuterons was measured with high precision by using silicon ΔE – E telescopes.

6 ≤ A ≤ 19↗
DOE OSTI2023

Going around the Kok cycle of the water oxidation reaction with femtosecond X-ray crystallography

The water oxidation reaction in photosystem II (PS II) produces most of the molecular oxygen in the atmosphere, which sustains life on Earth, and in this process releases four electrons and four protons that drive the downstream process of CO 2 fixation in the photosynthetic apparatus. The catalytic center of PS II is an oxygen-bridged Mn 4 Ca complex (Mn 4 CaO 5 ) which is progressively oxidized upon the absorption of light by the chlorophyll of the PS II reaction center, and the accumulation of four oxidative equivalents in the catalytic center results in the oxidation of two waters to dioxygen in the last step. The recent emergence of X-ray free-electron lasers (XFELs) with intense femtosecond X-ray pulses has opened up opportunities to visualize this reaction in PS II as it proceeds through the catalytic cycle. In this review, we summarize our recent studies of the catalytic reaction in PS II by following the structural changes along the reaction pathway via room-temperature X-ray crystallography using XFELs. The evolution of the electron density changes at the Mn complex reveals notable structural changes, including the insertion of O X from a new water molecule, which disappears on completion of the reaction, implicating it in the O—O bond formation reaction. We were also able to follow the structural dynamics of the protein coordinating with the catalytic complex and of channels within the protein that are important for substrate and product transport, revealing well orchestrated conformational changes in response to the electronic changes at the Mn 4 Ca cluster.

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

Increasing the Thermodynamic Driving Force of the Phosphofructokinase Reaction in Clostridium thermocellum

Glycolysis is an ancient, widespread, and highly conserved metabolic pathway that converts glucose into pyruvate. In the canonical pathway, the phosphofructokinase (PFK) reaction plays an important role in controlling flux through the pathway. Clostridium thermocellum has an atypical glycolysis and uses pyrophosphate (PP i ) instead of ATP as the phosphate donor for the PFK reaction. The reduced thermodynamic driving force of the PP i -PFK reaction shifts the entire pathway closer to thermodynamic equilibrium, which has been predicted to limit product titers. Here, in this study, we replace the PP i -PFK reaction with an ATP-PFK reaction. We demonstrate that the local changes are consistent with thermodynamic predictions: the ratio of fructose 1,6-bisphosphate to fructose-6-phosphate increases, and the reverse flux through the reaction (determined by 13 C labeling) decreases. The final titer and distribution of fermentation products, however, do not change, demonstrating that the thermodynamic constraints of the PP i -PFK reaction are not the sole factor limiting product titer.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Metabolic Fluxes of Nitrogen and Pyrophosphate in Chemostat Cultures of Clostridium thermocellum and Thermoanaerobacterium saccharolyticum

This study discusses the fate of pyrophosphate in the metabolism of two thermophilic anaerobes that lack a soluble irreversible pyrophosphatase as present in Escherichia coli but instead use a reversible membrane-bound proton-pumping enzyme. In such organisms, the charging of tRNA with amino acids may become more reversible. This may contribute to the observed excretion of amino acids during sugar fermentation by Clostridium thermocellum and Thermoanaerobacterium saccharolyticum . Calculation of the energetic advantage of reversible pyrophosphate-dependent glycolysis, as occurs in Clostridium thermocellum , could not be properly evaluated, as currently available genome-scale models neglect the anabolic generation of pyrophosphate in, for example, polymerization of amino acids to protein. This anabolic pyrophosphate replaces ATP and thus saves energy. Its amount is, however, too small to cover the pyrophosphate requirement of sugar catabolism in glycolysis. Consequently, pyrophosphate for catabolism is generated according to ATP + P i → ADP + PP i .

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Functional Analysis of H + -Pumping Membrane-Bound Pyrophosphatase, ADP-Glucose Synthase, and Pyruvate Phosphate Dikinase as Pyrophosphate Sources in Clostridium thermocellum

Increased understanding of the central metabolism of C. thermocellum is important from a fundamental as well as from a sustainability and industrial perspective. In addition to showing that H + -pumping membrane-bound PPase, glycogen cycling, a Ppdk–malate shunt cycle, and acetate cycling are not significant sources of PP i supply, this study adds functional annotation of four genes and availability of an updated PP i stoichiometry from biosynthesis to the scientific domain.

Clostridium thermocellum↗
DOE OSTI2021

NSU Hack-a-Thon Workshop v.2.0

SAND2021-6722 O This is a fitness tracking mobile application and server created to train college-level students to build full stack software. The front end is written using an open-source framework called Flutter. The API server is written using an open-source python framework called Flask. The app functions as a workout tracker and is intentionally partially functional for the purpose of training students during the live workshops hosted by Sandia's HR recruiting teams. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Carpenter, Logan↗
DOE OSTI2023

Ethanol tolerance in engineered strains of Clostridium thermocellum

Abstract Clostridium thermocellum is a natively cellulolytic bacterium that is promising candidate for cellulosic biofuel production, and can produce ethanol at high yields (75–80% of theoretical) but the ethanol titers produced thus far are too low for commercial application. In several strains of C. thermocellum engineered for increased ethanol yield, ethanol titer seems to be limited by ethanol tolerance. Previous work to improve ethanol tolerance has focused on the WT organism. In this work, we focused on understanding ethanol tolerance in several engineered strains of C. thermocellum . We observed a tradeoff between ethanol tolerance and production. Adaptation for increased ethanol tolerance decreases ethanol production. Second, we observed a consistent genetic response to ethanol stress involving mutations at the AdhE locus. These mutations typically reduced NADH-linked ADH activity. About half of the ethanol tolerance phenotype could be attributed to the elimination of NADH-linked activity based on a targeted deletion of adhE . Finally, we observed that rich growth medium increases ethanol tolerance, but this effect is eliminated in an adhE deletion strain. Together, these suggest that ethanol inhibits growth and metabolism via a redox-imbalance mechanism. The improved understanding of mechanisms of ethanol tolerance described here lays a foundation for developing strains of C. thermocellum with improved ethanol production.

09 BIOMASS FUELS↗
DOE OSTI2024

Pyrophosphate-free glycolysis in Clostridium thermocellum increases both thermodynamic driving force and ethanol titers

Background: Clostridium thermocellum is a promising candidate for production of cellulosic biofuels, however, its final product titer is too low for commercial application, and this may be due to thermodynamic limitations in glycolysis. Previous studies in this organism have revealed a metabolic bottleneck at the phosphofructokinase (PFK) reaction in glycolysis. In the wild-type organism, this reaction uses pyrophosphate (PP i ) as an energy cofactor, which is thermodynamically less favorable compared to reactions that use ATP as a cofactor. Previously we showed that replacing the PP i -linked PFK reaction with an ATP-linked reaction increased the thermodynamic driving force of glycolysis, but only had a local effect on intracellular metabolite concentrations, and did not affect final ethanol titer. Results: In this study, we substituted PP i -pfk with ATP-pfk, deleted the other PPi-requiring glycolytic gene pyruvate:phosphate dikinase (ppdk), and expressed a soluble pyrophosphatase (PPase) and pyruvate kinase (pyk) genes to engineer PP i -free glycolysis in C. thermocellum. We demonstrated a decrease in the reversibility of the PFK reaction, higher levels of lower glycolysis metabolites, and an increase in ethanol titer by an average of 38% (from 15.1 to 21.0 g/L) by using PP i -free glycolysis. Conclusions: By engineering PP i -free glycolysis in C. thermocellum, we achieved an increase in ethanol production. These results demonstrate that optimizing the thermodynamic landscape through metabolic engineering can enhance product titers. While further increases in ethanol titers are necessary for commercial application, this work represents a significant step toward engineering glycolysis in C. thermocellum to increase ethanol titers.

09 BIOMASS FUELS↗
DOE OSTI2020

Long-wavelength-infrared laser filamentation in solids in the near-single-cycle regime

We experimentally demonstrate long-wavelength-infrared (LWIR) femtosecond filamentation in solids. Systematic investigations of supercontinuum (SC) generation and self-compression of the LWIR pulses assisted by laser filamentation are performed in bulk KrS-5 and ZnSe, pumped by ∼ <#comment/> 145 f s , 9 µm, 10 µJ pulses from an optical parametric chirped-pulse amplifier operating at 10 kHz of repetition rate. Multi-octave SC spectra are demonstrated in both materials. While forming stable single filament, 1.5 cycle LWIR pulses with 4.5 µJ output pulse energy are produced via soliton-like self-compression in a 5 mm thick KrS-5. The experimental results quantitatively agree well with the numerical simulation based on the unidirectional pulse propagation equation. This work shows the experimental feasibility of high-energy, near-single-cycle LWIR light bullet generation in solids.

Qu, Shizhen↗
DOE OSTI2020

SMART Mobility. Urban Science Capstone Report

The U.S. Department of Energy’s Systems and Modeling for Accelerated Research in Transportation (SMART) Mobility Consortium is a multiyear, multi-laboratory collaborative, managed by the Energy Efficient Mobility Systems Program of the Office of Energy Efficiency and Renewable Energy, Vehicle Technologies Office, dedicated to further understanding the energy implications and opportunities of advanced mobility technologies and services. The Urban Science (US) Pillar focuses on maximum-mobility and minimum-energy opportunities associated with emerging transportation and transportation-related technologies specifically within the urban context. Such technologies, often referred to as automated, connected, efficient (or electrified), and shared (ACES), have the potential to greatly improve mobility and related quality of life in urban areas. Although all the SMART Mobility research pillars share some commonalities, Urban Science strives to model, analyze, and gain insights from the perspective of human settlements (the “city”) as a living organism. This is especially critical as the United States is one of the most urbanized countries, and as more and more of the global population migrates to urban areas.1 The urban mobility system consists of a complex network that reaches well beyond roads and vehicles and includes significant investments in public transit, private mobility services (such as taxis and transportation network companies, or TNCs), significant parking reserves, and curb management practices, not to mention the abundance of emerging on-demand micromobility services for the movement of people and goods such as e-bikes and scooters, which make the urban space a dynamic laboratory for mobility. Urban spaces also concentrate employment, markets, services, and attractions, which are the destinations for most trips. The concentration of human activities and ensuing density also creates the need and emphasis for space efficiency in urban environments, which is often less of a constraint in suburban or rural contexts. This mixture of transportation and mobility infrastructure and practice, combined with global urbanization trends, make urban spaces a critical focus of research for developing energy-efficient mobility systems (EEMS).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗