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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 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Engineering Polyketide Stereocenters with Ketoreductase Domain Exchanges

Polyketide synthases (PKSs) are versatile biosynthetic megasynthases capable of producing a diverse range of natural products with many applications, including in pharmaceuticals. The stereochemical precision of PKSs makes them a powerful tool for engineering tailored, unnatural polyketides; however, modifying the stereocenters of a PKS product while maintaining production levels remains a significant challenge. In this study, we systematically tested and evaluated strategies for ketoreductase (KR) domain exchanges, the domain responsible for setting stereocenters of polyketide products. After first optimizing the method for KR exchanges, we then performed 44 KR domain exchanges on three different PKSs to obtain high production of all four stereoisomers in vivo. By testing both one- and two-module PKS systems, we investigated how downstream modules process intermediates with altered stereochemistry and found that the configuration of the α-substituents was critical for gatekeeping by the ketosynthase (KS). To overcome this constraint, we investigated two different strategies for altering the KS domain, including introducing targeted mutations in the downstream KS, and exploring boundaries in exchanging the entire functional unit from the donor PKS. Both strategies successfully modified the KS stereocontrol with distinct trade-offs; the functional unit exchange resulted in higher titer improvements, though it was more likely to break the entire PKS. This study demonstrates a comprehensive approach to successfully engineering all four stereochemical configurations in multiple PKS systems, advancing our understanding of and ability to rationally modify polyketide stereochemistry through multiple engineering strategies.

Keiser, Leah S. [Joint BioEnergy Institute (JBEI),↗
DOE OSTI2025

Turn-On Conductivity with Proton-Coupled Electron Transport in Metal–Organic Frameworks

Proton-coupled electron transfer (PCET) has been studied for decades in the context of molecular reactivity, but its impact on long-range electron transport is barely understood. When defined broadly as ion-coupled charge transport (ICCT), relevant systems include lithium-ion battery electrodes, electrochromic coatings, and myriad electrocatalysts. Despite ample evidence that ion-electron coupling enhances or diminishes the performance of these devices, little is known about the experimental signatures of ICCT and the microscopic factors that govern its mechanism. Here, we expect that ion-electron coupling becomes especially relevant in high surface area materials, such as the layered electrodes of intercalation batteries, due to the close proximity of itinerant electrons and electrolyte. Here, we report an electrochemical investigation into a family of metal-organic frameworks (MOFs) that serves as a well-defined platform for understanding the effect of ICCT on both elec- tronic and ionic conductivity. Through photochemical doping of e - –H + pairs and introduction of solvent guest molecules, the Ti-containing MOFs convert from electronic-only insulators conductors (σ e ≈ 10 -12 S cm -1 ) to mixed ion-electron semiconduc- tors (σ e ≈ 10 -7 S cm -1 , σ ion ≈ 10 -5 S cm -1 ). Direct current and alternating current techniques support the existence of proton- electron coupling and, critically, that improved ionic conductivity enhances electronic conductivity. Taken together, these results provide direct evidence that PCET enables long-range charge transport and generalized electrochemical tools and synthetic methods for studying ion-electron coupling in materials broadly.

Charge transport↗
DOE OSTI2026

Toward Unified Autonomous Scattering Experiments: A Cross-Facility Case Study at ALS and PETRA III

Autonomous experiments rely on the integration of control, data acquisition, analysis, and decision-making frameworks. While such systems have been demonstrated at individual facilities, adapting them to additional instruments remains challenging due to differences in local infrastructure. We present a modular workflow that connects existing open-source tools for data access (Tiled), workflow orchestration (Prefect), analysis and visualization (pyFAI, Plotly Dash), and Gaussian-process-based adaptive sampling (gpCAM) into a unified framework for autonomous scattering experiments. The same configuration operates across two synchrotron beamlines (ALS 7.3.3 and PETRA III P03) with only minimal facility-specific adjustments, as shown in proof-of-concept demonstrations. This validates that a consistent design emphasizing modularity and shared interfaces can ease deployment across diverse experimental environments. The resulting framework provides a flexible foundation for extending autonomous control and analysis capabilities beyond a single beamline or instrument.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Reducing Long‐Standing Surface Ozone Overestimation in Earth System Modeling by High‐Resolution Simulation and Dry Deposition Improvement

The overestimation of surface ozone concentration in low‐resolution global atmospheric chemistry and climate models has been a long‐standing issue. We first update the ozone dry deposition scheme in both high‐ (0.25°) and low‐resolution (1°) Community Earth System Model (CESM) version 1.3 runs, by adding the effects of leaf area index and correcting the sunlit and shaded fractions of stomatal resistances. With this update, 5‐year‐long summer simulations (2015–2019) using the low‐resolution CESM still exhibit substantial ozone overestimation (by 6.0–16.2 ppbv) over the U.S., Europe, eastern China, and ozone pollution hotspots. The ozone dry deposition scheme is further improved by adjusting the leaf cuticle conductance, reducing the mean ozone bias by 19%, and increasing the model resolution further reduces the ozone overestimation by 43%. We elucidate the mechanism by which model grid spacing influences simulated ozone, revealing distinctive pathways in urban versus rural areas. In rural areas, grid spacing mainly affects daytime ozone levels, where additional NO x emissions from nearby urban areas result in an ozone boost and overestimation in low‐resolution simulations. In contrast, over urban areas, daytime ozone overestimation follows a similar mechanism due to the influence of volatile organic compounds from surrounding rural areas. However, nighttime ozone overestimation is closely linked to weakened NO titration owing to the redistribution of urban NO x to rural areas. Additionally, stratosphere‐troposphere exchange may also contribute to reducing ozone bias in high‐resolution simulations, warranting further investigation. This optimized high‐resolution CESM may enhance understanding of ozone formation mechanisms, sources, and changes in a warming climate.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

(Un)Explained EMIC Waves: Understanding Quiet Time EMIC Wave Drivers

Electromagnetic ion cyclotron (EMIC) waves are known to be generated through cyclotron resonance with the local ion particle population and grow when there is a large enough temperature anisotropy. In general, these temperature anisotropies necessary for wave growth are found to be associated with either solar wind pressure pulses or particle injections during geomagnetic storms or substorms. However, some EMIC events do not show any clear association with these known drivers and appear unexplained. In our analysis of high-amplitude (>1 nT) non-storm time EMIC waves, we find that 24 out of the 223 (~11%) EMIC events with peak amplitude greater than 1 nT were not found to be associated with any clear EMIC wave driver. This raises a compelling question: What magnetospheric or solar wind driver provides the free energy to grow these quiet-time EMIC waves? Here, we examine two EMIC events on 13 April 2017 and 13 February 2014, which were excited during extremely quiet solar wind and geomagnetic conditions. Furthermore, an in-depth analysis of field and particle measurements from multiple data sets, including ground and in situ data for these two events, indicates that extremely weak and otherwise insignificant pressure values and/or very weak substorm injections occurring multiple hours before the event play a significant role in quiet time wave generation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Evaluating Cloud Properties at Scott Base: Comparing Ceilometer Observations With ERA5, JRA55, and MERRA2 Reanalyses Using an Instrument Simulator

This study compares CL51 ceilometer observations made at Scott Base, Antarctica, with statistics from the ERA5, JRA55, and MERRA2 reanalyses. To enhance the comparison we use a lidar instrument simulator to derive cloud statistics from the reanalyses which account for instrumental factors. The cloud occurrence in the three reanalyses is slightly overestimated above 3 km, but displays a larger underestimation below 3 km relative to observations. Unlike previous studies, we see no relationship between relative humidity and cloud occurrence biases, suggesting that the cloud biases do not result from the representation of moisture. We also show that the seasonal variation of cloud occurrence and cloud fraction, defined as the vertically integrated cloud occurrence, are small in both the observations and the reanalyses. We also examine the quality of the cloud representation for a set of weather states derived from ERA5 surface winds. The variability associated with grouping cloud occurrence based on weather state is much larger than the seasonal variation, highlighting weather state is a strong control of cloud occurrence. All the reanalyses continue to display underestimates below 3 km and overestimates above 3 km for each weather state. But the variability in ERA5 statistics matches the changes in the observations better than the other reanalyses. We also use a machine learning scheme to estimate the quantity of supercooled liquid water cloud from the ceilometer observations. Ceilometer low-level supercooled liquid water cloud occurrences are considerably larger than values derived from the reanalyses, further highlighting the poor representation of low-level clouds in the reanalyses.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

On the Relationship Between Methane Production in Anaerobic Incubations of Peat Material and In Situ Methane Emissions

Anaerobic incubations of peat have been widely used to explore soil processes, but this in vitro technique raises many questions as to how well it reproduces in situ conditions. To investigate this, we conducted 60–100 days (+25 days pre‐incubation) anaerobic, temperature‐controlled incubation experiments across a temperature range of 1–26°C on samples from bog and fen habitats, at two different depths (9–19 and 25–35 cm). Here, we observed exponential increases in CO 2 and methane production with temperature in all conditions. We then compared field‐based measurements of methane emission with modeled expectations by extrapolating incubation‐determined methane production rates based on (a) soil temperature profiles, (b) the observed incubation temperature‐methane production relationship, and (c) seasonal thaw depth from each site. The resulting incubation‐extrapolated methane production agreed with measured emission rates within a factor of two at both sites and corresponded to 182 ± 54% and 59 ± 14% of the measured average yearly fluxes from the field for the bog and fen, respectively. The underestimation of fen methane fluxes may be due to the lack of living plant root‐derived dissolved organic carbon inputs in incubations, a key process in fens. Conversely, the overestimation in bogs could be attributed to methane oxidation in the field, which is absent in anaerobic incubation conditions. Nonetheless incubations predicted greenhouse gas emissions from a northern peatland within a factor of two.

Biological and medical sciences,Geosciences,Enviro↗
DOE OSTI2026

Machine Learning Eliminates Reanalysis Warm Bias and Reveals Weaker Winter Surface Cooling Over Arctic Sea Ice

The surface energy budget governs Arctic sea-ice growth/melt, yet observations are sparse, and reanalysis data sets suffer from systematic biases. Here, we train a neural network with observational data to bias-correct hourly ERA5 fluxes over Arctic ice-covered regions (≥70°N; sea-ice concentration >80%) for 1994–2024. Training data cover two full seasonal cycles and different sea-ice regimes. The neural network reduces RMSE for net shortwave radiation by ∼40%, downward longwave radiation by ∼16% and the total surface energy budget by ∼55%, eliminating the wintertime warm bias of ∼4 K in ERA5. Wintertime surface cooling is reduced by ∼50%, yielding thermodynamic ice-growth estimates of ∼80–120 cm, consistent with SMOS–CryoSat satellite thickness increases and in contrast to the 150–200 cm growth implied by ERA5. Our bias-corrected data capture the observed clear/cloudy states of the winter boundary layer and can be used to study Arctic climatology, evaluate climate models and drive sea-ice-ocean models.

Hossain, Akil [Alfred Wegener Institute for Polar ↗
DOE OSTI2026

Surface Observations From Atmospheric Radiation Measurement Sites Constrain the Anthropogenic Contribution to Cloud Droplet Number

Uncertainty in anthropogenic forcing driven by aerosol-cloud interactions (aci) limits our ability to infer the sensitivity of the Earth system to forcing from historical records. The driver of aci is the change in cloud droplet number concentration (N d ) due to changes in aerosol serving as cloud condensation nuclei (CCN). Here, we combine a perturbed parameter ensemble run in a global Earth system model with observations of CCN and single-layer-cloud N d at surface sites in the Azores, the Southern Great Plains, and Ascension Island to provide a constraint on the anthropogenic contribution to present-day N d . These observational lines of evidence constrain the preindustrial to present-day change in N d to be between 11 and 43 cm −3 . This is consistent with the upper end of some previous estimates but has a higher minimum perturbation, pointing to a stronger historical aerosol cooling.

ARM↗
DOE OSTI2026

Emergence of Diverse Failure Patterns in Weathering‐Induced Landslides: Insights From Particle Finite Element Simulations

Weathering is a fundamental driver of landslide evolution over geological timescales. Despite its ubiquity and importance, quantifying how weathering drives the progressive destabilization of rock slopes remains challenging. In this work, we develop a unified computational framework based on the particle finite element method to investigate the evolution of weathering‐induced landslides, from long‐term weathering to short‐term slope failure and runout dynamics. The framework integrates key processes, including weathering front propagation, time‐dependent strength degradation, rupture surface development, and post‐failure runout dynamics. Through numerical simulation experiments, we elucidate how interactions among weathering characteristics (type, intensity, and rate law), bedrock strength, fracture distribution, and slope geometry govern the failure modes and kinematics of weathering‐induced landslides. Simulations show that matrix‐dominated weathering leads to shallow translational failures, whereas fracture‐dominated weathering produces deep‐seated rotational and compound landslides. Pre‐existing fractures and slope morphology also strongly influence the movement of destabilized landmasses, affecting the failure pattern (e.g., kinematic mode and rupture surface geometry) and post‐failure behavior (e.g., runout velocity). We further demonstrate that the failure time and volume of weathered slopes are governed by the competition between gravitational driving forces and cohesive resisting forces during progressive destabilization. These findings provide new insights into the fundamental mechanisms that drive the emergence of diverse failure patterns of weathering‐induced landslides with important implications for landslide hazard assessment.

Wang, Liang [Eidgenoessische Technische Hochschule↗
DOE OSTI2024

Intensification of future subsurface marine heatwaves in an eddy-resolving model

A shift in depth range enables marine organisms to adapt to marine heatwaves (MHWs). Subsurface MHWs could limit this pathway, yet their response to climate warming remains unclear. Here, using an eddy-resolving Earth system model forced under a high emission scenario, we project a robust global increase in subsurface MHWs driven by rising subsurface mean temperatures and enhanced temperature variability. Historically, maximum MHW intensity occurs around 100m depth, which shifts to the faster-warming surface under greenhouse warming. However, removing the long-term warming trend yields an increase in subsurface MHW intensity and annual days greater than that at the surface, especially in large marine ecosystem regions, primarily due to increased variability. Additionally, days of the surface and subsurface concurrent event increase ten times more than those of individual events. Our study highlights a heightened threat to marine organisms under global warming, as the increased subsurface heatwaves reduce their refuge options.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Structure and mechanism of biosynthesis of Streptococcus mutans cell wall polysaccharide

Streptococcus mutans, the causative agent of human dental caries, expresses a cell wall attached Serotype c-specific Carbohydrate (SCC) that is critical for cell viability. SCC consists of a polyrhamnose backbone of →3)α-Rha(1 → 2)α-Rha(1→ repeats with glucose (Glc) side-chains and glycerol phosphate (GroP) decorations. This study reveals that SCC has one predominant and two more minor Glc modifications. The predominant Glc modification, α-Glc, attached to position 2 of 3-rhamnose, is installed by SccN and SccM glycosyltransferases and is the site of the GroP addition. The minor Glc modifications are β-Glc linked to position 4 of 3-rhamnose installed by SccP and SccQ glycosyltransferases, and α-Glc attached to position 4 of 2-rhamnose installed by SccN working in tandem with an unknown enzyme. Both the major and the minor β-Glc modifications control bacterial morphology, but only the GroP and major Glc modifications are critical for biofilm formation.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Unraveling electronic correlations in warm dense quantum plasmas

The study of matter at extreme densities and temperatures has emerged as a highly active frontier at the interface of plasma physics, material science and quantum chemistry with relevance for planetary modeling and inertial confinement fusion. A particular feature of such warm dense matter is the complex interplay of Coulomb interactions, quantum effects, and thermal excitations, making its rigorous theoretical description challenging. Here, we demonstrate how ab initio path integral Monte Carlo simulations allow us to unravel this intricate interplay for the example of strongly compressed beryllium, focusing on two X-ray Thomson scattering data sets obtained at the National Ignition Facility. We find excellent agreement between simulation and experiment with a very high level of consistency between independent observations without the need for any empirical input parameters. Our results call into question previously used chemical models, with important implications for the interpretation of scattering experiments and radiation hydrodynamics simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Cholesterol modulates membrane elasticity via unified biophysical laws

Cholesterol and lipid unsaturation underlie a balance of opposing forces that features prominently in adaptive cell responses to diet and environmental cues. These competing factors have resulted in contradictory observations of membrane elasticity across different measurement scales, requiring chemical specificity to explain incompatible structural and elastic effects. Here, we demonstrate that – unlike macroscopic observations – lipid membranes exhibit a unified elastic behavior in the mesoscopic regime between molecular and macroscopic dimensions. Using nuclear spin techniques and computational analysis, we find that mesoscopic bending moduli follow a universal dependence on the lipid packing density regardless of cholesterol content, lipid unsaturation, or temperature. Our observations reveal that compositional complexity can be explained by simple biophysical laws that directly map membrane elasticity to molecular packing associated with biological function, curvature transformations, and protein interactions. The obtained scaling laws closely align with theoretical predictions based on conformational chain entropy and elastic stress fields. These findings provide unique insights into the membrane design rules optimized by nature and unlock predictive capabilities for guiding the functional performance of lipid-based materials in synthetic biology and real-world applications.

Kumarage, Teshani [Virginia Polytechnic Inst. and ↗
DOE OSTI2025

An NV − center in magnesium oxide as a spin qubit for hybrid quantum technologies

Recent predictions suggest that oxides, such as MgO and CaO, could serve as hosts of spin defects with long coherence times and thus be promising materials for quantum applications. However, in most cases, specific defects have not yet been identified. Here, by using a high-throughput first-principles framework and advanced electronic structure methods, we identify a negatively charged complex between a nitrogen interstitial and a magnesium vacancy in MgO with favorable electronic and optical properties for hybrid quantum technologies. We show that this NV − center has stable triplet ground and excited states, with singlet shelving states enabling optical initialization and spin-dependent readout. We predict several properties, including absorption, emission, and zero-phonon line energies, as well as zero-field splitting tensor, and hyperfine interaction parameters, which can aid in the experimental identification of this defect. Our calculations show that due to a strong pseudo-Jahn Teller effect and low-frequency phonon modes, the NV − center in MgO is subject to a substantial vibronic coupling. We discuss design strategies to reduce such coupling and increase the Debye-Waller factor, including the effect of strain and the localization of the defect states. We propose that the favorable properties of the NV − defect, along with the technological maturity of MgO, could enable hybrid classical-quantum applications, such as spintronic quantum sensors and single qubit gates.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Enrichment by the first stars in a relic dwarf galaxy

Stars that contain trace amounts of elements heavier than helium (that is, ‘metallicity’) preserve the chemical fingerprints of the first stars. In the Milky Way, nearly all of the lowest-metallicity stars show an extreme over-abundance of carbon. The origin of this signature has remained a mystery owing to the lack of observational constraints on the environments in which it originates. Here, in this work, we present observations of a star in the >10-billion-year-old ultrafaint dwarf galaxy Pictor II, showing the lowest iron and calcium abundances outside the Milky Way (<1/43,000th solar and ~1/160,000th solar), with >3,000× relative carbon enhancement. The star’s exceptional paucity in iron and calcium make it clearly preserve enrichment from the first stars in a relic dwarf galaxy; Pictor II is one of the smallest, most chemically primordial systems known. This star supports the hypothesis that extreme carbon enhancement results from low-energy supernovae from the first stars, as the yields of energetic supernovae are harder to retain in small-scale environments. This signature of enrichment by the first stars may trace a regime inaccessible to current high-redshift observations, which can hardly detect the initial enrichment of the smallest galaxies.

chemical evolution↗
DOE OSTI2025

Two decades of bacterial ecology and evolution in a freshwater lake

Ecology and evolution are considered distinct processes that interact on contemporary time scales in microbiomes. Here, to observe these processes in a natural system, we collected a two-decade, 471-metagenome time series from Lake Mendota (Wisconsin, USA). We assembled 2,855 species-representative genomes and found that genomic change was common and frequent. By tracking strain composition via single nucleotide variants, we identified cyclical seasonal patterns in 80% and decadal shifts in 20% of species. In the dominant freshwater family Nanopelagicaceae, environmental extremes coincided with shifts in strain composition and positive selection of amino acid and nucleic acid metabolism genes. Further, these genes identify organic nitrogen compounds as potential drivers of freshwater responses to global change. Seasonal and long-term strain dynamics could be regarded as ecological processes or, equivalently, as evolutionary change. Rather than as distinct interacting processes, we propose a conceptualization of ecology and evolution as a continuum to better describe change in microbial communities.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Phage resistance mutations in a marine bacterium impact biogeochemically relevant cellular processes

Phage–bacteria interactions shape ecology and biogeochemistry across biomes. Resistance, arising from their evolutionary arms race, is well documented for receptor mutations, but other resistance mechanisms and their ecological implications remain unexplored. Here we isolated, sequenced and characterized 13 phage-resistant mutants of marine Cellulophaga baltica (Flavobacteriia). Mechanistically, mutations in surface proteins provided broad and complete extracellular resistance against multiple phages through decreased adsorption. Intracellular mutations affecting serine, glycine and threonine metabolism produced narrower resistance against a single phage, permitting viral DNA replication, and, in one mutant, were shown to be lipid mediated. Putative ecosystem impacts inferred from in vitro experiments include: (1) altered carbon utilization for all mutants, but especially by surface ones, (2) increased metabolite secretion for one modelled intracellular mutant (including experimentally verified acetate) and (3) increased ‘stickiness’ for all mutants, with surface mutants also sedimenting faster. Our findings highlight new resistance mechanisms and suggest that the phage–host arms race could result in ecosystem-level biogeochemical impacts in marine microorganisms.

Urvoy, Marion [Ohio State University]↗