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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 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Advanced All-Fluorinated Electrolytes for Extended Cycle Life and Stability of Li||SPAN Batteries

Achieving long-term stability and consistent capacity in lithium (Li) metal batteries with sulfurized polyacrylonitrile (SPAN) cathodes requires precisely engineered electrolytes to optimize interphase formation and redox reversibility. Here, this study presents 1,1-difluoro-2-(2-methoxyethoxy)ethane (DFE)-based localized high-concentration electrolytes (LHCEs), incorporating fluorinated components such as salt, solvating solvent, and diluent for improved electrode stability. Molecular dynamics simulations and surface analyses reveal that the DFE-LHCE with 1,2-bis(1,1,2,2-tetrafluoroethoxy)ethane (BTFEE) diluent produces uniform and robust interphase layers on both cathode and anode, enriched with inorganic species like LiF and Li 2 O. These properties lead to prolonged redox reversibility of the SPAN cathode, suppressed side reactions, and extended cycle life for Li||SPAN cells. Remarkably, DFE-BTFEE-LHCE enables Li||SPAN coin cells with an areal capacity of ∼7 mAh cm -2 for SPAN to retain 81.3% capacity after 200 cycles and pouch cells of 0.12 Ah with 8 mAh cm -2 of SPAN and lean electrolyte to maintain 96.4% capacity over 80 cycles. These findings pave the way for advancing Li||SPAN battery technologies.

25 ENERGY STORAGE↗
DOE OSTI2025

Synergy in Materials: Leveraging Phosphosilicate Waste Forms for Electrochemical Salt Waste

Here, waste forms containing glassy and crystalline phosphate and silicate phases were produced to immobilize salt waste simulants from pyroprocessing and characterized by using Raman spectroscopy, Mössbauer spectroscopy, X-ray diffraction, scanning electron microscopy, heat capacity, and chemical durability measurements. In this work, a phosphosilicate waste form is presented to leverage the benefits of both borosilicate glasses and iron phosphate glasses. To improve waste loading, prior to immobilization, salt simulants were successfully dechlorinated using ammonium dihydrogen phosphate, mixed with a borosilicate frit (5–30 wt %) and Fe 2 O 3 , and vitrified. Additions of 2.5–15 wt % borosilicate glass (NBS3) improved normalized release rates for Cs relative to iron-phosphates without NBS3, resulting in chemical durabilities similar to high-level waste borosilicate glass reference materials. The release rates of the alkalis (i.e., Li, Na, K, Cs) were the lowest with the addition of 5 wt % NBS3. Although Sr was not specifically targeted in this study, evidence exists that it preferentially partitioned with Si to form an amorphous droplet phase within the iron phosphate glass matrix.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

A Post-translational Histidine–Histidine Cross-Link Enhances Enzymatic Oxygen Reduction Activity with Greater pH Adaptability

Cross-linked protein residues exist as enzyme cofactors to enable or enhance catalytic activities. Despite their importance in nature, the chemical identity of the cross-links is limited to certain amino acid combinations, whose function and the formation mechanism remain insufficiently understood due to the difficulty in isolating native enzymes without the cross-links. Herein, we report the formation and characterization of both His-Tyr and His-His cross-links under oxidative enzymatic turnover conditions in L29H/F33Y/F43H Mb, a structural and functional model of heme-copper oxidase (HCO). The connectivity of the cross-link was characterized as Ne ε2 (His29)-Cd δ2 (His43) by mass spectrometry (LC-MS/MS) and nuclear magnetic resonance (NMR). Interestingly, formation of the cross-link significantly enhances the oxygen reduction activity of the enzyme at neutral or basic pH with higher product specificity. X-ray crystallography has identified a novel Tyr-His cross-link through a Tyr-O-His linkage. Our mechanistic studies indicate the involvement of high-valent heme-iron and the neighboring tyrosine in an oxidative self-processing pathway to generate the cross-link. In conclusion, this work serves as a new example while providing insights into the enzyme cross-link formation, allowing the design of artificial biocatalysts containing these novel cross-links with higher activity and pH adaptability.

Liu, Yiwei [Univ. of Texas, Austin, TX (United Sta↗
DOE OSTI2026

Polymorphism in Self-Assembly of Short Peptoid Sequences

Due to various applications enabled by diverse morphologies of self-assembled sequence-defined polymers, controlling the self-assembly of synthetic peptidomimetics into designed morphologies has emerged as a promising route for the development of bioinspired functional materials. Herein, we report morphological control over the assembly of a series of short peptoids, or poly-N-substituted glycines, that contain asymmetric hydrophobic domains. We demonstrate that the inherent flexibility of amphiphilic peptoid bilayers drives assembly polymorphism, resulting in the coexistence of nanosheets, twisted ribbons, and nanofibers three distinct morphologies. By tuning peptoid molecular interactions through variations in sequence design, solution pH, and temperature, we demonstrate precise control over the twisting and folding of peptoid bilayers, enabling the formation of well-defined nanosheets and nanohelices. Molecular dynamics simulations further unravel how the introduction of asymmetric hydrophobic domains enables the flexibility of peptoid bilayers and results in peptoid assembly polymorphism. By tuning peptoid molecular interactions through heating, we further demonstrate the transformation of nanosheets into nanohelices. We envision that our mechanistic investigation of peptoid assembly polymorphism provides a strong foundation for leveraging peptoid sequences and chemistries to achieve controlled molecular interactions, driving the creation of biomimetic materials with tailored morphologies and functionalities.

assembly polymorphism↗
DOE OSTI2025

How Flood Hazards in a Warming Climate Could Be Amplified by Changes in Spatiotemporal Patterns and Mechanisms of Water Available for Runoff

Prior research on climate change impacts on flooding has primarily focused on changes in extreme rainfall magnitudes, often neglecting snow processes and spatiotemporal storm patterns, such as hyetograph shapes and areal reduction factors (ARFs). This study examines projected changes in extreme water available for runoff (W) events in two snow-dominated basins in the western United States: the Yakima River Basin (YRB) in Washington State and the Walker River Basin (WRB) spanning the California-Nevada border. We analyze changes in W magnitudes, mechanisms, hyetograph shapes, and ARFs, and study their compounded impacts on flood hazard. Our findings suggest increased extreme W magnitudes across a large portion of the basins, with steeper or flatter hyetographs, and higher ARF values under the future climate. These changes are driven by a shift from seasonal snowmelt to more rain-on-snow events at higher elevations and by increased rainfall at lower elevations. We then use a single event-based rainfall-runoff model to estimate flood hazard changes based on extreme W magnitudes, hyetograph shapes, ARFs, and their compounded impacts. Our analysis reveals that focusing solely on the magnitude of changes in extreme W can significantly underestimate future flood hazards and uncertainties. Ignoring future changes in spatiotemporal patterns can underestimate future flood hazards by 63% and underestimate the uncertainty in future flood events by 18% in the WRB. These results underscore the necessity of incorporating spatiotemporal dynamics into future flood hazard assessments to provide a more accurate evaluation of potential impacts.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Updraft Width Modulates Ambient Atmospheric Controls on Convective Cloud Depth

Abstract The depth of convective clouds affects vertical transport of atmospheric constituents, influencing downstream weather and climate. Atmospheric controls on the maximum depth reached by moist convection are investigated with radar‐tracked convective cells tagged with sounding‐derived atmospheric parameters from a field campaign in central Argentina. Regression analyses show that narrow (<12‐km diameter) and wide (>16‐km diameter) cell depths respond to disparate factors, where cell areas are defined using composite reflectivity signatures. Undiluted lifted parcel indices including convective available potential energy (CAPE) and level of neutral buoyancy (LNB) are top predictors of wide cell maximum depth while mid‐tropospheric relative humidity is the top predictor of narrow cell maximum depth. Because narrow cells are more numerous than wide cells, the overall outcome of the full cell population does not strongly correlate with CAPE and LNB conditions. Tracked cells and atmospheric conditions in a simulation with 3‐km grid spacing covering the field campaign produce similar results to those observed. Narrow cells that are relatively deep have a cooler and moister mid‐troposphere with weaker free tropospheric subsidence, while relatively deep wide cells have much warmer and moister lower tropospheric conditions. These atmospheric differences are present 1 hr before cell initiation at both a fixed observing site and variable cell initiation locations. Simulated narrow cell maximum equivalent potential temperature decreases with height at a rate similar to the ambient vertical gradient, causing these cells to fall short of their LNB and supporting the view that entrainment‐driven dilution is a dominant control on their depth.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Allometric Scaling of Hyporheic Respiration Across Basins in the Pacific Northwest United States

Abstract Hyporheic zones regulate biogeochemical processes in streams and rivers, but high spatiotemporal heterogeneity makes it difficult to predict how these processes scale from individual reaches to river basins. Recent work applying allometric scaling (i.e., power‐law relationships between size and function) to river networks provides a new paradigm for understanding cumulative hyporheic biogeochemical processes. We used previously published model predictions of reach‐scale hyporheic aerobic respiration to explore patterns in allometric scaling across two climatically divergent basins with differing characteristics in the Pacific Northwest, United States. In the model, hydrologic exchange fluxes (HEFs) regulate hyporheic respiration, so we examined how HEFs might influence allometric scaling of respiration. We found consistent scaling behaviors where HEFs were either very low or very high, but differences between basins when HEFs were moderate. Our findings provide initial model‐generated hypotheses for factors influencing allometric scaling of hyporheic respiration. These hypotheses can be used to optimize new data generation efforts aimed at developing predictive understanding of allometries that can, in turn, be used to scale biogeochemical dynamics across watersheds.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Quantifying Moisture Sources of Arctic Atmospheric Rivers During the Recent Historical Period

Atmospheric rivers (ARs), filaments of intense atmospheric moisture transport, play a significant role in delivering moisture poleward into the Arctic and triggering weather extremes. Although previous studies have focused on large‐scale circulations driving these events, this study investigates ARs through attributing their moisture sources using the Community Atmosphere Model version 5 (CAM5) with moisture‐tagging capability. Examining ARs in the Atlantic and Pacific sectors of the Arctic separately revealed distinct contributions from remote versus local, and ocean versus land, moisture sources. Unlike non‐AR events, Arctic ARs primarily draw moisture from their respective ocean basins in lower‐latitude regions during the cold season, and shift to land sources in the warm season. Cold‐season ARs in the Atlantic and Pacific sectors source 73.2% and 85.3% of their moisture from their respective ocean basins at lower latitudes, however warm‐season contributions decrease to 41.3% and 29.4%. In contrast, mid‐ and high‐latitude continents combined contribute 40.1% and 51.3% in the warm season. Trajectory clustering analysis shows that AR moisture sources depend on both their genesis regions and transport pathways. In recent decades, the Arctic has experienced a moistening trend in both the cold and warm seasons. Our results suggest that local and remote sources equally drive the observed cold‐season moistening, whereas remote sources predominantly drive the warm‐season moistening. A better understanding of Arctic AR moisture sources under current climate conditions provides valuable insights into their potential future changes amid the projected heterogeneous northern hemispheric warming.

Arctic↗
DOE OSTI2025

A Performant, Scalable Processing Pipeline for High‐Quality and FAIR Environmental Sensor Data

High-resolution environmental monitoring is necessary to record, understand, and predict biogeochemical and ecological changes particularly in coastal systems but brings significant challenges in processing and making rapidly available the resulting data. The COMPASS-FME project established a network of coastal observational sites across the Chesapeake Bay and western Lake Erie regions extensively instrumented with soil, vegetation, and weather sensors logging data every 15 min. Our data processing framework, written in R and completely open source, prioritizes rapid model-experiment iteration and makes biogeochemical data rapidly available for quality assurance/quality control, analysis, and model ingestion. This pipeline is distinguished by a standardized and modular approach to data curation, extensive metadata and documentation, and its high performance. These attributes combine to make biogeochemical data rapidly accessible across COMPASS-FME and the broader community. Flexible, powerful, and reproducible approaches to handling high-volume environmental data are crucial for accelerating biogeosciences research.

Pennington, Stephanie C. [Pacific Northwest Nation↗
DOE OSTI2026

Inverse Mapping of the Collision Kernel and Wall Flux Scaling in a Tall Convection‐Cloud Chamber Using Local Sensors and Knowledge‐Informed Deep Learning

Droplet collision–coalescence is a crucial process in cloud physics, but accurately representing this process under different dynamical conditions remains challenging. A proposed future convective‐cloud chamber aims to investigate this key process, but the method for observing it remains unclear, even though it is theoretically established that collision‐coalescence will occur. This study serves as a proof‐of‐concept demonstration of how knowledge‐informed deep learning, combined with measurement data from local sensors in the chamber, can be used to estimate the collision kernels, which determine how the droplet size distribution evolves during collision‐coalescence. In addition to estimating the collision kernel, we also address wall fluxes, another uncertain but important process that acts as a source of heat and moisture in the chamber. Ensemble runs of large‐eddy simulations are conducted by scaling the wall fluxes and the collision kernel, while the measured flow and cloud properties are used as inputs for a neural network. Results indicate that this approach successfully maps the scaling of wall fluxes and the collision kernel with biases of approximately 1% or less relative to the range of the target data. This proof‐of‐concept lays the groundwork for future applications; when the real measurements are available, real sensor data combined with the trained model presented in this work will enable estimation of the actual wall fluxes and collision kernel.

cloud chamber↗
DOE OSTI2026

Significant Rural Contributions to Severe Coastal Urban Flooding Through Flow Connectivity

Coastal cities are increasingly threatened by hurricane-induced compound flooding. However, the relative contributions of rainfall-surge interactions and other flood drivers, such as runoff from surrounding rural and local impervious areas, in shaping urban flooding remain unclear. Here, we use a multi-scale Earth system modeling framework to disentangle the contributions of diverse flooding drivers. The results show that urban flooding is primarily affected by topographic factors (low elevation, flat slopes, and localized flow constrictions), rather than increased runoff from their impervious surfaces. Importantly, runoff from rural areas contributes more to severely flooded urban areas with inundation depth exceeding 1.7 m than local runoff. Although rainfall–surge interactions and sea-level rise exacerbate inundation along the coastline, over 90% of the compounding effects are absorbed by wetlands. By resolving flooding processes across scales and components, this study emphasizes the role of runoff from surrounding rural areas in shaping zones of severe urban flooding.

58 GEOSCIENCES↗
DOE OSTI2025

A review of displacement cascade simulations using molecular dynamics emphasizing interatomic potentials for TPBAR components

This review explores molecular dynamics simulations for studying radiation damage in Tritium Producing Burnable Absorber Rod (TPBAR) materials, emphasizing the role of interatomic potentials in displacement cascades. Recent machine learning potentials (MLPs), trained on quantum data, enhance prediction accuracy over traditional models like EAM. We highlight temperature, PKA energy, and composition effects on damage evolution in TPBAR components, recommending suitable potentials and discussing advancements for materials in extreme radiation environments.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Projected changes in cross-equatorial northerly surges and their hydrological impacts in the near future

Recent decades have witnessed unprecedented extreme precipitation and catastrophic flooding in some of the most populated regions in Southeast Asia during boreal winter. These extreme events are often influenced by the cross-equatorial northerly surge (CENS), characterized by a strengthening of northerly moist monsoon winds south of the equator in the western Maritime Continent. However, the potential future changes in CENS and its hydrological impacts remain underexplored. Here, using an ensemble of high-resolution climate model simulations (CMIP6 HighResMIP), we show that the regional impacts of CENS on the intensity and frequency of extreme precipitation events are projected to significantly increase in the near future (2030–2050), particularly over the adjacent coastal regions of southern Indonesia and northwestern Australia. More specifically, the risk of CENS-related extreme precipitation is projected to increase by up to 39 ± 1.2% relative to the seasonal probability, despite no apparent changes in the CENS characteristics in the near future. Such stronger impact is attributed to the enhanced moistening efficiency and moist static instability due to a more humid and warmer environment, which leads to more intense CENS convection. Our results suggest the need for effective monitoring and disaster managements to respond to the increasing severity of such events in the near future.

Climate sciences↗
DOE OSTI2025

Libration of hydroxyl groups in layered aluminum (oxy)hydroxides and other material analogs: insights from inelastic neutron scattering and theory

We analyzed the hydroxyl librational signatures of five structurally related aluminum (oxy)hydroxides, using inelastic neutron scattering (INS) and plane-wave lattice dynamics simulations. A clear trend across these aluminum-containing phases illustrates the relationship between hydrogen bonding, local atomic structure, and the spectral location and profile of the librational bands. The INS spectra have been compared to previous optical spectroscopy and computational studies, highlighting the complementary nature of the INS technique. Taking into account other structurally or chemically related material analogs, we have identified a correlation between a blueshift (to higher energy) of the upper librational band edge and the geometry of the hydrogen bond interactions, mirroring (with opposite correlation) the well-known redshift in the intramolecular O–H stretching energy with increasing hydrogen bond strength. For hydroxyl groups that do not participate in hydrogen bonding effectively, the bending librations occur at lower energies and hybridize with metal–oxygen lattice modes. Standard density functional theory approximations, including dispersion corrections, struggle to correctly predict vibrational frequencies of motions dominated by H but perform well for metal–oxygen modes, allowing us to make detailed mode assignments in several cases, including a demonstration of how layer-to-layer disorder in boehmite hydrogen bond orientations is reflected in the sharp but minor low energy peaks (at ∼70–80 meV) of the INS spectrum.

Wang, Hsiu-Wen [Oak Ridge National Laboratory (ORN↗
DOE OSTI2025

Boron isotopic analysis in bulk silicate materials using the Neoma MS/MS MC-ICP-MS

Boron (B) isotopes are a valuable tracer with applications ranging from geological, environmental, and nuclear studies because B isotopic fractionation is highly sensitive to chemical processes yielding distinct isotopic trends in natural and anthropogenic systems. Despite this wide applicability, there remain relatively few measurements on well-described reference materials and in some cases, poor agreement between various methods. We report a method for boron isotope ratio measurement in solution on the Neoma MS/MS MC-ICP-MS specifically targeting bulk silicates. We evaluate the performance of the method and instrument as it relates to the measurement of the absolute boron isotope ratio ( 10 B/ 11 B). The results indicate that the method produces data in agreement with literature values and that the sample–standard bracketing technique is appropriate for the Neoma MS/MS MC-ICP-MS which has been in use for decades on previous generation instruments. Careful tuning of the MS/MS lenses is required to obtain precision comparable to non MS/MS equipped MC-ICP-MS. With careful tuning, internal and external precisions of ∼0.3‰ were achieved. However, when the MS/MS is not properly tuned external precisions exceed 3‰. Nevertheless, our results for IAEA B-6, BCR-2, BHVO-2 and W-2a reference materials overlap the 1σ range of previously reported 10 B/ 11 B. Data are reported for total boron quantities down to a few tens of nanograms. Our procedure yielded blanks as low as 3 ng but up to 29 ng, making blank corrections important for small samples sizes in the few 10s of nanogram range. We report B isotope ratios for AGV-2G, SL-1G, GSC-2G, GSD-2G, GSE-2G, RLS-132, RLS-140, NKT-1G, and T1-G glass reference materials that have not been previously reported in the literature.

Scott, Sean R. [Pacific Northwest National Laborat↗
DOE OSTI2025

Oxidation and recharge of reactive structural Fe( II ) in titanomagnetite (Fe 3− x Ti x O 4 ) nanoparticles

Mixed-valent iron oxide minerals, such as magnetite (Fe(II)(Fe(III)) 2 O 4 ), are an important source of solid-state ferrous iron (Fe(II)) that can impact the speciation and transport of electron accepting contaminants in the Earth’s subsurface, such as radioactive pertechnetate ( 99 Tc(VII)O 4 − ). However, when oxidizing conditions are encountered, structural Fe(II) at the mineral surface is consumed yielding a maghemite (γ-Fe(III) 2 O 3 )-like layer that limits further electron transfer. This oxidized surface layer can be recharged back to the original Fe(II)/(III) ratio by re-exposure to reducing conditions, i.e., aqueous solutions containing Fe 2+ . However, for substituted magnetite (Fe 3−x M x O 4 , M = transition metal cation), the extent of this redox recyclability is unclear. Here, we examine oxidation and recharge for titanomagnetite (Fe 3−x Ti x O 4 ) nanoparticles, where the Fe(II)/Fe(III) ratio varies by the amount of Fe(II) required to charge balance the titanium (Ti(IV)) substituted into the structure. The nanoparticles were synthesized by aqueous precipitation from a solution containing ferrous, ferric and titanium chloride at room temperature. Transmission electron microscopy combined with electron energy loss spectroscopy revealed that rapid precipitation formed core–shell-like nanoparticles consisting of a hyperstoichiometric magnetite core, with Ti(IV) and charge balancing Fe(II) enriched at the surface. This surface enrichment made Fe(II) more available for electron transfer reactions with redox active solution species. Examination of oxidation by H 2 O 2 followed by recharge with aqueous Fe 2+ indicates recyclability of reducing equivalents in the nanoparticles, yielding a core recrystallized to stoichiometric magnetite and a shell bearing excess Fe(II) to charge balance the substituted Ti(IV). The recharged particles are shown to have restored redox reactivity with 99 Tc(VII)O 4 − resulting in reduction to 99 Tc(IV)O 2 and oxidation of the structural Fe(II) to Fe(III).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗