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At least 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
NASA NTRS2024

Validation and Application of Satellite-Derived Sea Surface Temperature Gradients in the Bering Strait and Bering Sea

The Arctic is one of the most important regions in the world’s oceans for understanding the impacts of a changing climate. Yet, it is also difficult to measure because of extreme weather and ice conditions. In this work, we directly compare four datasets from the Group for High-Resolution Sea Surface Temperature (GHRSST) with a NASA Saildrone deployment along the Alaskan Coast and the Bering Sea and Bering Strait. The four datasets used are the Remote Sensing Systems Microwave Infrared Optimally Interpolated (MWIR) product, the Canadian Meteorological Center (CMC) product, the Daily Optimally Interpolated Product (DOISST), and the Operational Sea Surface Temperature and Ice Analysis (OSTIA) product. Spatial sea surface temperature (SST) gradients were derived for both the Saildrone deployment and GHRSST products, with the GHRSST products collocated with the Saildrone deployment. Overall, statistics indicate that the OSTIA product had a correlation of 0.79 and a root mean square difference of 0.11 °C/km when compared with Saildrone. CMC had the highest correlation of 0.81. Scatter plots indicate that OSTIA had the slope closest to one, thus best reproducing the magnitudes of the Saildrone gradients. Differences increased at latitudes > 65°N where sea ice would have a greater impact. A trend analysis was then performed on the gradient fields. Overall, positive trends in gradients occurred in areas along the coastal regions. A negative trend occurred at approximately 60°N. A major finding of this study is that future work needs to revolve around the impact of changing ice conditions on SST gradients. Another major finding is that a northward shift in the southern ice edge occurred after 2010 with a maxima at approximately 2019. This indicates that the shift of the southern ice edge is not gradual but has dramatically increased over the last decade. Future work needs to revolve around examining the possible causes for this northward shift.

Arctic↗
DOE OSTI2023

MaNGA galaxy properties – II. A detailed comparison of observed and simulated spiral galaxy scaling relations

ABSTRACT We present a catalogue of dynamical properties for 2368 late-type galaxies from the MaNGA survey. The latter complements the catalogue of photometric properties for the same sample based on deep optical dark energy sky instrument legacy imaging survey (DESI) photometry processed with autoprof . Rotation curves (RCs), extracted by model-fitting H α velocity maps from the MaNGA Data Analysis Pipeline, extend out to 1.4 (1.9) Re for the primary (secondary) MaNGA samples, respectively. The RCs and ancillary MaNGA Pipe3D data products were used to construct various fundamental galaxy scaling relations that are also compared uniformly with similar relations from numerical investigation of a hundred astrophysical object (NIHAO) zoom-in simulations. Simulated NIHAO galaxies were found to broadly reproduce the observed MaNGA galaxy population for $\log (M_*/{\rm {\rm M}_{\odot })\, \gt\, 8.5}$. Some discrepancies remain, such as those pertaining to central stellar densities and the diversity of RCs due to strong feedback schemes. Also presented are spatially resolved scatters for the velocity-size-stellar mass (VRM*) structural relations using MaNGA and NIHAO samples. The scatter for these relations in the galaxian interiors is a consequence of the diversity of inner RC shapes, while scatter in the outskirts is dictated by the large range of stellar surface densities, which is itself driven by sporadic star formation. The detailed, spatially resolved scatter analysis highlights the complex interplay between local and global astrophysical processes and provides a strong constraint to numerical simulations.

Astronomy & Astrophysics↗
DOE OSTI2022

Influence of landscape attributes on Virginia opossum density

Abstract The Virginia opossum ( Didelphis virginiana ), North America's only marsupial, has a range extending from southern Ontario, Canada, to the Yucatan Peninsula, Mexico, and from the Atlantic seaboard to the Pacific. Despite the Virginia opossum's taxonomic uniqueness in relation to other mammals in North America and rapidly expanding distribution, its ecology remains relatively understudied. Our poor understanding of the ecology of this important mesopredator is especially pronounced in the rural southeastern United States. Our goal was to estimate effects of habitat on opossum density within an extensive multi‐year spatial capture‐recapture study. Additionally, we compared the results of this spatial capture‐recapture analysis with a simple relative abundance index. Opossum densities in the relatively underdeveloped regions of the southeastern United States were lower compared to the more human‐dominated landscapes of the Northeast and Midwest. In the southeastern United States, Virginia opossums occurred at a higher density in bottomland swamp and riparian hardwood forest compared to upland pine ( Pinus spp.) plantations and isolated wetlands. These results reinforce the notion that the Virginia opossum is commonly associated with land cover types adjacent to permanent water (bottomland swamps, riparian hardwood). The relatively low density of opossums at isolated wetland sites suggests that the large spatial scale of selection demonstrated by opossums gives the species access to preferable cover types within the same landscape.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Revisiting the Supernova Engines in the 3C 397 and W49B Supernova Remnants

The nature of the supernova remnants (SNRs) 3C 397 and W49B has long been a subject of debate, with prior studies offering conflicting interpretations between thermonuclear and core-collapse scenarios. To help settle this debate, we present a systematic, spatially resolved, spectroscopic analysis of both remnants using XMM-Newton. By applying multicomponent thermal models, we derive key physical properties including elemental abundances, ejecta temperatures, ambient densities, and explosion energetics. We compare the inferred metal abundance ratios to a wide range of core-collapse and thermonuclear nucleosynthesis models, including new models whose explosion energies differ from the canonical value of 10 51 erg. We find that the observed Fe/Si and Ca/Si ratios in both SNRs are best matched by certain thermonuclear models. However, no model fully reproduces the complete set of observed abundance patterns. In 3C 397, high Fe enrichment and spatial abundance variations suggest interaction with a dense progenitor environment, and W49B’s composition is overall consistent with a thermonuclear origin; however, both require a low-energy (∼10 50 erg) supernova explosion. We additionally map the Fe Kα line centroid energies and find a spread, with W49B falling within the core-collapse region—highlighting both environmental complexity and the limitations of this diagnostic for supernova classification. Our results highlight the need for caution in relying on any single diagnostic or nucleosynthesis model for supernova typing, underscore the need for improved nucleosynthesis models, and motivate future high-resolution, high-throughput observations.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1989

Spectroscopic images of NGC 7027 in the near-infrared dust emission features

Isophote maps derived from spatially resolved moderate spectral resolution images of the planetary nebula NGC 7027 in the 3.28-micron and 3.4-micron 'unidentified' emission features, and in the Br-alpha hydrogen recombination line are presented. Comparison of these images clearly shows that the 3.28-micron emission is spatially more extended than the ionized gas. Analysis and modeling of the spatial distribution of the 3.28-micron feature strength suggest that roughly equal amounts of feature emission appear to come from within the H II region and from a shell outside the H II region. The spatial distribution of the 3.4-micron feature emission is found to be similar to that of the 3.28-micron feature emission.

Woodward, C. E.↗
NASA NTRS2024

Characterizing the 2019-2021 Drought in La Plata River Basin With GLDAS and SMAP

Study region The La Plata River Basin (LPRB) is an area of interest, as there was a significant drought event from 2019 to 2021. With the LPRB being the second largest river basin in South America, this drought affected all aspects of life for over 100 million people who inhabit this area. Study focus In this study, we utilized satellite and model datasets to examine spatial and temporal variability of hydrological anomalies throughout the basin before and during the drought event. These variable anomalies, such as precipitation and groundwater, are derived from the Global Land Data Assimilation System (GLDAS). Additionally, the Soil Moisture Active Passive (SMAP) observations were used in the spatial and temporal analysis of the drought. The water loss was calculated using the Mann-Kendall test to assess the changes in anomalies for the terrestrial water storage throughout the basin and subbasins. New hydrological insights for the region The main insight from this study is the agreement of the GLDAS anomalies with the SMAP data throughout the drought. The variable anomalies all decreased and showed alignment with the downscaled 1 km SMAP which shows alignment with the trends from in-situ observations. It was also found that the Upper Parana subbasin lost the most water over the drought period. These products improve understanding of the spatial variability within the entire basin and facilitate understanding of droughts and resources to assist in the future management of water resources.

La Plata Basin↗
NASA NTRS1984

An X-ray study of the remnant of SN 185 A.D.

High-resolution X-ray maps obtained with the Einstein Observatory of the supernova remnant RCW 86 are presented. Analysis of the spatial and spectral properties of the remnant yield a total X-ray emitting mass of not greater than about 5 solar masses and a surrounding mean interstellar density of about 0.3/cu cm. A revision of the generally accepted distance of 2.5 kpc downward to not greater than about 1 kpc is strongly suggested by the data. The diameter (about 13 pc) and X-ray plasma temperature (about 1 keV) are consistent with the identification of the remnant with the supernova of 185 A.D. The observed apparent magnitude of SN 185 coupled with the new distance, the implied explosion energy and ejected mass derived from a Sedov analysis, and the lack of any compact remnant are all characteristic of a Type I event.

Pisarski, R. L.↗
NASA NTRS1993

Buckling response of laminates with spatially varying fiber orientations

The buckling response of a symmetrically laminated composite panel with a spatially varying fiber orientation has been analyzed. Variation of the fiber orientation angle as a function of the position in the panel results in a composite laminate with stiffness properties that are functions of the panel coordinates. The laminates are therefore termed variable stiffness panels. The fiber orientation is assumed to vary only in one spatial direction, although the analysis can be extended to fiber orientations that vary in two spatial directions. The Ritz Method has been used to find the buckling loads and buckling modes for the variable stiffness panels for two different cases. In one of the cases the fiber orientation is assumed to change in the direction of the applied load. The other case is the one in which the fiber orientation varies in a direction perpendicular to the loading direction. Improvements in the buckling load of up to 80 percent over straight fiber configurations were found. Results for three different panel aspect ratios are presented.

Olmedo, Reynaldo↗
NASA NTRSDate not supplied

TPSAS-NF1676L-17943-DND

SAGE II used the solar occultation technique to measure atmospheric ozone for 21 years between 1984 and 2005 and has continued to play a key role in numerous international assessments. Traditionally, the determination of trends in ozone using SAGE II data has been done via time series analysis of monthly mean data within specific latitude bands. However, given the sparse sampling of SAGE II data, this will introduce temporal and/or spatial biases, particularly in the period after late 2000 when the instrument operated at half-duty cycle. Herein we present a new method for performing time series analysis of unevenly sampled data (in particular SAGE II); namely, we utilize the daily mean data and perform a simultaneous temporal and spatial analysis, making use of a Fourier series to constrain latitudinal variation. This methodology is applied to both the previous (v6.2) and current (v7.0) versions of the SAGE II data. Results are discussed that show the improvements to the data between versions 6.2 and 7.0 that make time series analysis produce reduced residuals as well as the preliminary results of the time series itself, which reveal some of the limitations in currently used proxies for the regression.

Robert P Damadeo↗
DOE OSTI2021

Ambient Single-Cell Analysis and Native Tissue Imaging Using Laser-Ablation Electrospray Ionization Mass Spectrometry with Increased Spatial Resolution

Laser ablation electrospray ionization mass spectrometry (LAESI-MS) is an emerging method that has the potential to transform the field of metabolomics. This is in part due to LAESI-MS being an ambient ionization method that requires minimal sample preparation and uses (endogenous) water for in situ analysis. This application note details the employment of the ‘LAESI microscope’ source to perform spatially resolved MS analysis of cells and MS imaging (MSI) of tissues at high spatial resolution. This source configuration utilizes a long-working distance reflective objective that permits both visualization of the sample and a smaller LAESI laser beam profile than conventional LAESI setups. In this work, we analyzed 200 single cells of Allium cepa (red onion) and imaged Fittonia argyroneura (nerve plant) in high spatial resolution using this source coupled to a Fourier transform mass spectrometer for high mass resolution and high mass accuracy metabolomics.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRSDate not supplied

Effect of Baseline Period on Quantification of Climate Extremes over the United States

Extreme weather events, including heatwaves, heavy precipitation, and drought, have a large impact on society through human health, destruction of infrastructure, ecological change, and economic losses. Reanalyses such as NASA’s Modern Era Retrospective Analysis, version 2 (MERRA-2) are a valuable tool for analyzing past extreme events to determine their underlying causes and how extremes have changed over the past four decades. The detection of extreme events relies on a threshold for precipitation or temperature that is derived using a reference period, which can then be used to determine how extreme an event was or what the return period is. Operational centers typically use a 30-year climatology period that shifts in time every ten years, while the World Meteorological Organization suggests that the maximum amount of data should be included for the detection of extreme events due to their rare occurrence. As global and regional climate continues to change, the interpretation of extreme events is reliant on the baseline period that is used for the underlying thresholds and can be a source of uncertainty for the policy making community. Three baseline periods – 1981-2010, 1991-2020, and 1981-2020 – will be used to compute percentiles of temperature and precipitation across the contiguous United States and will then by employed to determine monthly indices representing heatwaves, cold spells, and extreme precipitation events. A spatial and temporal analysis of the resulting extreme weather indices will demonstrate the appropriateness for each baseline period for the evaluation of extreme events.

Extremes↗
NASA NTRS2023

STXM-C-XANES, IR Microspectroscopy, and Raman Microspectroscopy Analysis of Organic Matter in the Chwichiya 002 C3.00-Ungrouped Chondrite

Chwichiya 002 is a C3.00-ungrouped carbonaceous chondrite discovered in Western Sahara in 2018. The presence of hydrated phases in Chwichiya 002 was not confirmed by XRD analysis, and only a faint water and Si-O band attributed to phyllosilicate were observed by infrared transmission spectroscopy, indicating a very low degree of aqueous alteration (Meteoritical Bulletin, 2020). The structural order of polycyclic aromatic hydrocarbons evaluated by Raman spectroscopy indicates that the effect of thermal metamorphism is less severe than in the Semarkona meteorite, an LL3.00 ordinary chondrite (Meteoritical Bulletin, 2020). Chiwichiya 002 is a very primitive carbonaceous chondrite and an important information source for the early stage of the evolution of organic matter in the solar system. In this study, we investigated the molecular structure and distribution of organic matter in Chiwichiya 002 by Carbon X-ray Absorption Near Edge Structure (C-XANES) analysis using a Scanning Transmission X-ray Microscope (STXM). The STXM-C-XANES analysis has a spatial resolution of 20~100 nm and can observe the spatial distribution of organic materials in microstructures. In addition, to investigate the degree of thermal metamorphism of the organic matter, micro-IR, and micro-Raman spectroscopic analyses were performed. In addition, the Murchison CM2 chondrite was also analyzed for comparison. To evaluate contamination during analytical procedures, antigorite, which was heated in air at 500°C for 5 hours to eliminate organic matter was also analyzed in the same manner. The samples were milled into 100 nm-thick, thin sections using a Focused Ion Beam (FIB), and C-XANES spectra were obtained using the STXM at the High Energy Accelerator Research Organization, Photon Factory (PF), BL-19B. The obtained C-XANES spectra were smoothed and then fitted with Gaussian functions using the method of Le Guillou et al. (2018). The C-XANES showed that the ratio of oxygenated functional group (ketone, phenolic) carbons in Chwichiya 002 was lower than in Murchison, whereas the ratio of aliphatic carbons was almost the same. This may reflect the low degree of aqueous alteration of Chwichiya 002. In addition, contamination peaks were detected at 287.3-287.7 eV and 288.3-288.7 eV in the C-XANES spectra of some of the antigorite samples. The source of these peaks is under investigation. Raman spectroscopic analysis showed that the intensity ratio of the D band to the G band of Chwichiya 002 was slightly higher than that of Murchison. IR absorption spectra showed aromatic absorption at 1630 cm -1 , but there was little absorption due to aliphatic C-H around 2900 cm -1 . These results suggest that the organic matter in Chwichiya 002 may be more heated than in Murchison.

Chwichiya 002↗
NASA NTRS2021

ACIX-Aqua: A Global Assessment of Atmospheric Correction Methods for Landsat-8 and Sentinel-2 Over Lakes, Rivers, and Coastal Waters

Atmospheric correction over inland and coastal waters is one of the major remaining challenges in aquatic remote sensing, often hindering the quantitative retrieval of biogeochemical variables and analysis of their spatial and temporal variability within aquatic environments. The Atmospheric Correction Intercomparison Exercise (ACIX-Aqua), a joint NASA – ESA activity, was initiated to enable a thorough evaluation of eight state-of-the-art atmospheric correction (AC) processors available for Landsat-8 and Sentinel-2 data processing. Over 1000 radiometric matchups from both freshwaters (rivers, lakes, reservoirs) and coastal waters were utilized to examine the quality of derived aquatic reflectances (ρ̂w). This dataset originated from two sources: Data gathered from the international scientific community (henceforth called Community Validation Database, CVD), which captured predominantly inland water observations, and the Ocean Color component of AERONET measurements (AERONET-OC), representing primarily coastal ocean environments. This volume of data permitted the evaluation of the AC processors individually (using all the matchups) and comparatively (across seven different Optical Water Types, OWTs) using common matchups. We found that the performance of the AC processors differed for CVD and AERONET-OC matchups, likely reflecting inherent variability in aquatic and atmospheric properties between the two datasets. For the former, the median errors in ρ̂w560 and ρ̂w664 were found to range from 20 to 30% for best-performing processors. Using the AERONET-OC matchups, our performance assessments showed that median errors within the 15–30% range in these spectral bands may be achieved. The largest uncertainties were associated with the blue bands (25 to 60%) for best-performing processors considering both CVD and AERONET-OC assessments. We further assessed uncertainty propagation to the downstream products such as near-surface concentration of chlorophyll-a (Chla) and Total Suspended Solids (TSS). Using satellite matchups from the CVD along with in situ Chla and TSS, we found that 20–30% uncertainties in ρ̂w490≤λ≤743nm yielded 25–70% uncertainties in derived Chla and TSS products for top-performing AC processors. We summarize our results using performance matrices guiding the satellite user community through the OWT-specific relative performance of AC processors. Our analysis stresses the need for better representation of aerosols, particularly absorbing ones, and improvements in corrections for sky- (or sun-) glint and adjacency effects, in order to achieve higher quality downstream products in freshwater and coastal ecosystems.

Nima Pahlevan↗
DOE OSTI2025

Co-Firing Switchgrass and Waste Coal in A Power Plant: A Techno-Economic and Life Cycle Evaluation for The Ohio River Valley (SWITCH) (Final Technical Report for Ohio State/FE0032204)

Abandoned coal mine lands (AMLs) represent one of the most persistent environmental challenges in the United States. Prior to the enactment of the Surface Mining Control and Reclamation Act (SMCRA) in 1977, coal mining operations were not legally required to reclaim disturbed lands, leaving behind approximately 500,000 AML sites nationwide. These sites pose severe environmental and health risks, including acid mine drainage, soil and water contamination, and spontaneous combustion of waste coal piles. Millions of Americans live within one mile of these AMLs, underscoring the urgency of remediation. Traditional reclamation practices, such as planting cool-season grasses, often fail to fully restore ecological function or leverage the economic potential of these lands. This project addressed these challenges by developing integrated strategies for resource recovery, land reclamation, and sustainable energy production. This project evaluated an integrated strategy to convert this liability into an opportunity by recovering waste coal and co-firing it with switchgrass (Panicum virgatum L.) cultivated on reclaimed or marginal AML areas in existing coal-fired power plants. Switchgrass not only provides a renewable feedstock but also aids in land reclamation and carbon sequestration. 1) Remote Sensing and Machine Learning for Waste Coal Identification Using Sentinel-2 satellite imagery and supervised classification, we applied four machine learning models to detect historical waste coal piles. Random Forest achieved the highest accuracy (precision: 86%, recall: 77%). Time-series analysis revealed gradual vegetation recovery since 1986, indicating natural reclamation processes in historical sites, while active mining areas showed ongoing disturbance. This workflow enables scalable monitoring and prioritization of reclamation efforts. 2) UAS-Based Stockpile Volume Estimation To quantify recoverable waste coal, we evaluated Unmanned Aerial Systems (UAS) equipped with Light Detection and Ranging (LiDAR) and multispectral sensors. Structure-from-Motion (SfM) photogrammetry combined with interpolated Digital Terrain Models (DTMs) achieved strong agreement with LiDAR reference volumes (Root Mean Square Error (RMSE) ≈147 m 3 , Mean Absolute Percentage Error (MAPE) ≈2%). Sensitivity analysis confirmed that spatial resolution significantly influences accuracy, emphasizing the need for high-resolution data for precise volume estimation. This approach offers a scalable, cost-effective, and accurate alternative to conventional ground-based surveys. 3) Switchgrass Cultivation for Bioenergy and Water Quality Improvement We assessed the hydrological and water quality impacts of converting AMLs to switchgrass production areas using the Soil and Water Assessment Tool (SWAT). Results showed that converting 10% of the watershed area into the switchgrass production zone reduced streamflow by 3.1%, total suspended solids by 18.1%, total nitrogen by 7.6%, and total phosphorus by 6.2%, while achieving biomass yields of 8.6–9.2 metric tons per hectare. These findings highlight switchgrass as a dual-benefit strategy for land reclamation and bioenergy feedstock production. 4) Integrated Co-Firing and CCS for Carbon-Negative Power Generation We modeled co-firing scenarios using the Power Plant Flexible Model (PPFM) to evaluate plant efficiency, greenhouse gas (GHG) emissions, and levelized cost of electricity (LCOE). Without carbon capture and storage (CCS), increasing switchgrass co-firing ratios reduced LCOE from $\$$150/MWh at 0% biomass to $\$$110/MWh at full substitution. Under CCS, costs remained higher (~$\$$250/MWh at 0% biomass) but decreased to $\$$200/MWh at 100% biomass, while enabling net-zero or carbon-negative electricity due to switchgrass sequestration benefits. Although CCS introduced efficiency penalties, pairing it with biomass co-firing offset these impacts and maximized climate benefits. Overall, optimizing co-firing ratios between 60-100%, supported by reliable logistics and storage strategies, emerged as a practical pathway to balance affordability, sustainability, and net-zero or negative GHG emissions while promoting productive reuse of AMLs.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2025

A New Family of Ternary Intermetallic Compounds with Dualistic Atomic Ordering – The ZIP Phases

A new family of nanostructured ternary intermetallic compounds − named the ZIP phases − is introduced in this work. The ZIP phases exhibit dualistic atomic ordering, i.e., they form two structural variants: one with the fcc diamond cubic structure (space group Fd$\bar{3}$m) and one with the hexagonal structure (space group P6 3 /mmc). They are also characterized by metallic behavior, ionic bonding, and atomic zigzagging. Powder metallurgical routes involving pressure-assisted densification are adopted to demonstrate ZIP phase synthesis in the Nb-Si-Ni, Nb-Si-Co, Ta-Si-Ni, V-Si-Ni, and Nb-Si-Fe ternary systems. Crucially, reactive hot pressing is capable of producing high-purity ZIP phase materials after the judicious, elemental system-specific optimization of the processing route. Synthesis of phase-pure materials – demonstrated in the Nb-Si-Ni ternary system by the synthesis of quasi phase-pure Nb 3 SiNi 2 and Ni 3 SiNb 2 ZIP phase-based materials – is a steppingstone to the prospective exploitation of the ZIP phases. Characterization of Nb 3 SiNi 2 and Ni 3 SiNb 2 involves crystal structure determination, spatially resolved chemical analysis, and determination of select thermal, electrical, magnetic, mechanical, and physical properties. Density functional theory is used to assess the stability of Nb 3 SiNi 2 & Ni 3 SiNb 2 and derivative binary compounds at different temperatures, also exploring the exfoliation of these two ZIP phases along specific surfaces to produce 2D derivatives.

Intermetallic compounds (IMCs)↗
DOE OSTI2021

Spatial and temporal baseline of perfluorooctanesulfonic acid retained in sediment core samples from Puget Sound, Washington, USA

Per- and poly-fluorinated alkyl substances (PFAS) are a group of highly persistent synthetic chemicals utilized in many industrial and consumer products, and — most significantly toward introduction to the marine environment — in fire-fighting foams. Recently, PFAS have been linked to adverse health effects, prompting the need to understand transport and fate. Puget Sound’s main basin, hosting densely populated urban and industrial areas, is known to be contaminated with various persistent organic pollutants and provides a central focus for ecosystem monitoring. Perfluorooctanesulfonic acid, a manufactured PFAS and biodegradation product, partitions to marine sediments and thus can be used as a primary indicator toward regulatory efforts. The current study offers a spatial and temporal analysis of the Puget Sound from cores collected adjacent, Tacoma and Seattle, WA, as well as cores from central Hood Canal and Carr Inlet.

Per- and poly-fluorinated alkyl substances (PFAS),↗
DOE OSTI2023

Unraveling local structures of Salt-in-Water and Water-in-Salt electrolytes via ab initio molecular dynamics

Water-in-salt electrolytes (WiSE) are attractive for electrochemical energy storage applications owing to their wide electrochemical stability windows and inherent safety. The high concentration of salts is widely known to suppress the decomposition of water, which otherwise limits the stability of conventional aqueous salt-in-water electrolytes (SiWE). Nevertheless, the microstructural features of WiSE that lead to this enhanced stability have not yet been fully elucidated. In this work, ab initio molecular dynamics simulations were performed to study the energetic, structural, and spectroscopic properties of LiTFSI SiWE and WiSE solutions. A detailed mapping of water-water and water-anion hydrogen bonding and cation–anion electrostatic interactions is reported for both electrolytes. Structural features are presented in terms of both radial and spatial distribution functions. Analysis of IR and vibrational power spectra reveal key differences in the intermolecular interactions in SiWE and WiSE that arise from modified solvation shell structures. Finally, the results obtained herein reveal the most important structural and spectroscopic differences between the electrolytes in normal and superconcentrated concentrations.

36 MATERIALS SCIENCE↗