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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Genomic insights into local adaptation and migration success in reintroduced Coho Salmon of the Wenatchee River basin

ABSTRACT Objective Reintroduction of salmonids into regions where they have been extirpated is a common conservation strategy that is often implemented through natural recolonization, translocation of natural populations, or hatchery-based programs. Locally adapting to specific environmental conditions is critical for long-term population viability, particularly for species like Coho Salmon Oncorhynchus kisutch, which face diverse selective pressures during their migration. This study focused on the mid-Columbia River Coho Salmon reintroduction program managed by Yakama Nation Fisheries, which has successfully reintroduced Coho Salmon into the Wenatchee and Methow River basins, Washington. Notably, these populations have adapted to the longer migration route than those in the founding stock, with selection favoring individuals with an earlier arrival time and that can navigate a 15-km, high-gradient canyon to reach optimal spawning grounds. The objectives of this study were to investigate whether specific genomic regions are under selection for traits associated with return location and timing in Coho Salmon. Methods Low-coverage whole-genome resequencing data were used to screen for genomic regions associated with the phenotypes of interest. Results A weak polygenic signal in female Coho Salmon was found to be associated with return group, with a subset of candidate adaptive regions occurring across eight chromosomes. Conclusions These findings provide insights into the genomic mechanisms underlying local adaptation in reintroduced salmon populations and inform broodstock selection strategies aimed at promoting natural production and long-term population sustainability.

Horn, Rebekah L.↗
DOE OSTI2021

Auger electron angular distributions following excitation or ionization from the Xe 3d and F 1s levels in xenon difluoride

Linearly polarized synchrotron radiation has been used to record polarization dependent, non-resonant Auger electron spectra of XeF 2 , encompassing the bands due to the xenon M 45 N 1 N 45 , M 45 N 23 N 45 , M 45 N 45 N 45 and M 45 N 45 V and fluorine KVV transitions. Resonantly excited Auger spectra have been measured at photon energies coinciding with the Xe 3d 5/2 → σ* and the overlapped Xe 3d 3/2 /F 1s → σ* excitations in XeF 2 . The non-resonant and resonantly excited spectra have enabled the Auger electron angular distributions, as characterized by the β A parameter, to be determined for the M 45 N 45 N 45 transitions. In the photon energy range over which the Auger electron angular distributions were measured, theoretical results indicate that transitions into the εf continuum channel dominate the Xe 3d photoionization in XeF 2 . In this limit, the theoretical value of the atomic alignment parameter (A 20 ) characterizing the core ionized state becomes constant. This theoretical value has been used to obtain the Auger electron intrinsic anisotropy parameters (α 2 ) from the β A parameters extracted from our non-resonant Auger spectra. For a particular Auger transition, the electron kinetic energy measured in the resonantly excited spectrum is higher than that in the directly ionized spectrum, due to the screening provided by the electron promoted into the σ* orbital. The interpretation of the F KVV Auger band in XeF 2 has been discussed in relation to previously published one-site populations of the doubly charged ions (XeF 2 2+ ). Here, the experimental results show that the ionization energies of the doubly charged states predominantly populated in the decay of a vacancy in the F 1s orbital in XeF 2 tend to be higher than those populated in the decay of a vacancy in the Xe 4d level in XeF 2 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1978

Space industrialization. Volume 1: An overview

Benefits accruing to the United States from the investment of public and private resources in space industralization are projected. The future was examined to characterize resource pressures, requirements and supply (population, energy, materials, food). The backdrop of probable events, attitudes, and trends against which space industralization will evolve were postulated. The opportunities for space industry that would benefit earth were compiled and screened against terrestrial alternatives. A cursory market survey was conducted for the selected services and products provided by these initiatives.

Source record↗
DOE OSTI2026

Optimizing fluvial flood mitigation strategies: A multi-objective approach for cost-effective and socially-aware infrastructure feasibility analysis

Effective levee planning must balance capital cost, risk reduction, and community priorities. These objectives are rarely optimized together. This study presents a feasibility phase, simulationin-the-loop framework that couples terrain-based flood modeling with a socially aware multiobjective optimizer. Flood risk is measured as Expected Annual Exposed Population (EAEP), obtained by integrating exposure over Annual Exceedance Probability (AEP) nodes, mirroring the Hydrologic Engineering Center's Flood Damage Reduction Analysis (HEC-FDA) expected-annual formulation but with people rather than dollars. Exposure per scenario is computed by overlaying binary inundation masks with a population surface at the tract level. Distributional fairness is encoded through a Group Benefit Share (GBS) constraint that requires high-SVI tracts to receive at least a baseline share of annualized benefits. Capital cost is represented by a height-dependent unit-cost model suitable for screening. This study addresses the two-objective problem, minimize cost and expected annual exposure subject to the GBS constraint, using Non-Dominated Sorting Genetic Algorithm II (NSGA-II) and leveraging Pareto front for feasibility phase decision making. Implemented with terrain-based flood modeling, GeoFlood, for rapid scenario evaluation, the framework is demonstrated in Southeast Texas. The results reveal clear trade-offs among cost, risk, and social benefits and identify non-dominated levee height configurations that satisfy the benefit-share floor. The contributions are a scalable decision support method that operationalizes expected annual population-based risk, embeds enforceable benefit-sharing guarantees, and uses lightweight simulation to explore large design spaces before higher fidelity design stages.

Flood mitigation↗
NASA NTRS2014

High Performance EVA Glove Collaboration: Glove Injury Data Mining Effort

Human hands play a significant role during extravehicular activity (EVA) missions and Neutral Buoyancy Lab (NBL) training events, as they are needed for translating and performing tasks in the weightless environment. It is because of this high frequency usage that hand- and arm-related injuries and discomfort are known to occur during training in the NBL and while conducting EVAs. Hand-related injuries and discomforts have been occurring to crewmembers since the days of Apollo. While there have been numerous engineering changes to the glove design, hand-related issues still persist. The primary objectives of this study are therefore to: 1) document all known EVA glove-related injuries and the circumstances of these incidents, 2) determine likely risk factors, and 3) recommend ergonomic mitigations or design strategies that can be implemented in the current and future glove designs. METHODS: The investigator team conducted an initial set of literature reviews, data mining of Lifetime Surveillance of Astronaut Health (LSAH) databases, and data distribution analyses to understand the ergonomic issues related to glove-related injuries and discomforts. The investigation focused on the injuries and discomforts of U.S. crewmembers who had worn pressurized suits and experienced glove-related incidents during the 1980 to 2010 time frame, either during training or on-orbit EVA. In addition to data mining of the LSAH database, the other objective of the study was to find complimentary sources of information such as training experience, EVA experience, suit-related sizing data, and hand-arm anthropometric data to be tied to the injury data from LSAH. RESULTS: Past studies indicated that the hand was the most frequently injured part of the body during both EVA and NBL training. This study effort thus focused primarily on crew training data in the NBL between 2002 and 2010. Of the 87 recorded training incidents, 19 occurred to women and 68 to men. While crew ages ranged from thirties to fifties, the age category most affected was in the forties range. Incident rate calculations (incidents per 100 training runs) revealed that the 2002, 2003, and 2004 time periods registered the highest reported incident rate levels (3.4, 6.1, and 4.1 respectively) when compared to the following years (all ≤ 1.0). In addition to general hand-arm discomfort being the highest reported result from training, specific types of hand injuries or symptoms included erythema, fingernail delamination, abrasions, muscle soreness/fatigue, paresthesia, bruising, blanching, and edema. Specific body locations most affected by hand injuries included the metacarpophalangeal joints, fingernails, finger crotches, fingers in general, interphalangeal joints, and fingertips. Causes of injuries reported in the LSAH data were primarily attributed to the forces that the gloved hands were exposed to due to hand intensive tasks and/or poor glove sizing. DISCUSSION: Although the age data indicate that most injuries are reported by male crewmembers in their forties, that is also the dominant gender and age range of most EVA crew therefore it is not an unexpected finding. Age and gender analysis will continue as more details on the uninjured population is accrued. While there is a reasonable mechanism to link training quantity to injury, the results were inconsistent and point to the need for a consistent method of suit-related injury screening and documentation. For instance, the high-incident rate levels for the years 2002 to 2004 could be attributed to a comprehensive medical review of crewmembers post-NBL EVA training that occurred from July 19, 2002 to January 16, 2004. Furthermore, there could have been increased awareness from an investigation at the NBL. These investigations may have temporarily increased the fidelity of reported injuries and discomforts during these dates as compared to surrounding years, when injury signs and symptom were no longer actively being investigated but rather voluntarily reported. Data mining for possible mechanistic factors continues and includes more detailed training timelines, hand anthropometry, and suit sizing information. The limited published data looking at hand-arm anthropometry correlated hand-anthropometry metrics with injuries stemming from glove design and operation. Future work will include further evaluation of body sizing and fit in relation to hand injury incidents.

Reid, C. R.↗
DOE OSTI2019

Life-cycle mediated effects of urbanization on parasite communities in the estuarine fish, Fundulus heteroclitus

This study examined the relationship between urbanization and parasite community structure in the estuarine fish, Fundulus heteroclitus. We measured landscape and physicochemical factors associated with urbanization at 6 sites from 4 collection periods. Concurrently, we quantified the metazoan parasite community in F. heteroclitus collected at those sites, with 105 fish studied per site during the 4 collection periods. Parasite community composition differed among sites. Host size was the most important variable for direct life-cycle parasite assemblages and indirect life-cycle parasites at the individual fish level, while landscape and physicochemical factors determined the structure of indirect life-cycle parasite assemblages at the population scale. Variation in the prevalence and intensity of infection of two indirect life-cycle parasites, Lasiocotus minutus and Glossocercus caribaensis, were the primary parasites that drove differences across sites. Variation in the presence/absence of these indirect life-cycle parasite species was associated with sediment Ni concentrations, patch density, and marsh size. Our data support the hypothesis that urbanization, acting at both landscape and physicochemical scales, can have a significant impact on parasite community structure. This, however, varied by parasite life history: there was little effect of urbanization on the prevalence and intensity of direct life-cycle parasites, but significant variation was detected for indirect life-cycle parasites. This study demonstrates how anthropogenically driven landscape change influences fine-scale population dynamics of parasites.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Connecting research and teaching introductory cell and molecular biology using an Arabidopsis mutant screen

A complex research project was translated into a Course-based Undergraduate Research Experience (CURE), which was implemented in sections of an introductory Cell and Molecular Biology laboratory course. The research laboratory generated an engineered plant line producing a growth-inhibiting, lipid-derived plant hormone and mutagenized this line. Students in the CURE cultured the mutagenized plant population and selected and characterized suppressor mutants. They learned to observe phenotypes related to the biosynthesis and perception of the plant hormone and explored the genetic and biochemical basis of these phenotypes. As the students studied the relevant genetic, molecular and biochemical concepts during this CURE, they were able to translate this knowledge into practice and develop scientific arguments. This CURE was a successful collaboration between the teaching lab and the research lab. It benefited both parties as the students had a real-life, deep learning experience in scientific methodology, while the research lab gathered data and materials for further studies

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2003

Global Properties of Local Star Forming Galaxies (ADP 2000)

We performed an archival study of the Hopkins Ultraviolet Telescope (HUT) Astro-2 database. Nineteen spectra of star-forming regions and starburst galaxies were retrieved, reprocessed, and analyzed. The spectra cover the wavelength region 912- 1800 A, providing access to the domain of peak luminosity from a young stellar population. We created an atlas of galaxy spectra documenting the continuum and line properties with an emphasis on the relatively unexplored spectral region below 1200 A. The dust obscuration law was derived from a comparison of the HUT spectra with synthetic population models. The law is similar to the commonly adopted starburst reddening curve at longer wavelengths and approaches the Milky Way law near the Lyman break. A simple power-law parameterization is given, which allows users to express the reddening law in terms of the stellar or nebular color excess at ultraviolet or optical wavelengths. We studied the effect of time-dependent dust obscuration on synthetic ultraviolet line profiles of a young stellar population. If the youngest and most massive stars are more obscured than the older, less massive stars, the C IV 1550 and other stellar wind lines are significantly diluted with respect to a simple foreground screen model for the dust. We propose to use stellar wind lines as a probe of the dust-obscuration model instead of the previously employed nebular emission lines. Since purely stellar diagnostics are utilized, uncertain assumptions on the nebular properties are unnecessary. Photoionization models demonstrate that the C IV 1550 emission is typically dominated by stellar winds and nebular contamination is negligible. A first comparison with the galaxy sample observed with the Hopkins Ultraviolet Telescope favors a dust geometry affecting ionizing and nonionizing stars equally. We point out the need for higher quality data for a more rigorous comparison. The Hubble Space Telescope is capable of obtaining such data in the future.

Leitherer, Claus↗
DOE OSTI2026

Seismic Event Characterization Using Full Moment Tensors on the Hypersphere

Moment tensor solutions provide insights into the deformation that has occurred in the source region of a seismic event and are therefore of great value in identifying different types of seismic sources, such as when monitoring for underground nuclear tests. Despite this utility, inversion of waveforms recorded by seismometers for their full seismic moment tensor is not yet routine, and development of robust methods to classify events based on this information is in its infancy. Here, we assemble an inventory of 1405 full moment tensor solutions that include explosive, earthquake, and collapse events, and investigate the use of anisotropic probability distribution functions on the 5D hypersphere to discriminate between these sources. Using a Bayesian classifier, we obtain optimal success rates of 98.4% across all events and demonstrate that modification of the prior probabilities provides a natural way to alter the balance between not missing desirable events (such as explosions) versus misclassifying large numbers of undesired events (such as earthquakes). The approach is specifically designed to progress from traditional, bipolar event screening metrics to more generalized event identification across multiple types of seismic sources. Despite current databases containing insufficient numbers of events to definitively demonstrate at present, we also find intriguing evidence of subgroupings within individual source populations on the hypersphere, for example, between chemical and nuclear explosions, raising the potential possibility of discriminating between these event types in the future.

Geosciences↗
NASA NTRS1977

Space age health care delivery

Space age health care delivery is being delivered to both NASA astronauts and employees with primary emphasis on preventive medicine. The program relies heavily on comprehensive health physical exams, health education, screening programs and physical fitness programs. Medical data from the program is stored in a computer bank so epidemiological significance can be established and better procedures can be obtained. Besides health care delivery to the NASA population, NASA is working with HEW on a telemedicine project STARPAHC, applying space technology to provide health care delivery to remotely located populations.

Jones, W. L.↗
NASA NTRS2000

Response of soybean rhizosphere communities to human hygiene water addition as determined by community level physiological profiling (CLPP) and terminal restriction fragment length polymorphism (TRFLP) analysis

In this report, we describe an experiment conducted at Kennedy Space Center in the biomass production chamber (BPC) using soybean plants for purification and processing of human hygiene water. Specifically, we tested whether it was possible to detect changes in the root-associated bacterial assemblage of the plants and ultimately to identify the specific microorganism(s) which differed when plants were exposed to hygiene water and other hydroponic media. Plants were grown in hydroponics media corresponding to four different treatments: control (Hoagland's solution), artificial gray water (Hoagland's+surfactant), filtered gray water collected from human subjects on site, and unfiltered gray water. Differences in rhizosphere microbial populations in all experimental treatments were observed when compared to the control treatment using both community level physiological profiles (BIOLOG) and molecular fingerprinting of 16S rRNA genes by terminal restriction fragment length polymorphism analysis (TRFLP). Furthermore, screening of a clonal library of 16S rRNA genes by TRFLP yielded nearly full length SSU genes associated with the various treatments. Most 16S rRNA genes were affiliated with the Klebsiella, Pseudomonas, Variovorax, Burkholderia, Bordetella and Isosphaera groups. This molecular approach demonstrated the ability to rapidly detect and identify microorganisms unique to experimental treatments and provides a means to fingerprint microbial communities in the biosystems being developed at NASA for optimizing advanced life support operations.

NASA Discipline Life Support Systems↗
NASA NTRS1994

The Seyfert II nature of the IRAS source FSC 10214+4724

We have observed the rest-frame optical and UV spectra of the luminous, high redshift Infrared Astronomy Satellite (IRAS) source FSC 10214+4724. We find the optical emission lines to be characterized by ratios similar to those found in Seyfert II galaxies. We support the conclusion of previous work that the UV emission lines are similar to those attributed to Active Galactic Nuclei (AGN) rather than to star formation. The ratio H alpha/H beta greater than or equal to 20 (2 sigma lower limit) implies substantial reddening of the narrow line region with A(sub V) greater than 5.5, sufficient to hide a broad line region in our H alpha observations. Given this large inferred reddening and the strength of the UV continuum and emission lines, we conclude (as have others) that simple screen models of reddening are not appropriate for this object. These properties are very similar to those of the infrared luminous galaxies at lower redshift, suggesting that FSC 10244+4724 is the luminous extreme of the same population. We also present H band (1.6 micrometer) imaging polarimetry observations and find that the rest-frame optical emission is unpolarized (P = 3.2% +/- 22.0%). This deep image of the field shows FSC 10214+4724 to possess an unresolved core, with several companions located within 10 sec of the point source. We find it unlikely that this group of objects is physically associated with FSC 10214+4724 at z = 2.3, and we argue that their magnitudes and colors are more consistant with those expected with those expected for galaxies in a foreground group. While galaxy number counts would suggest that such a projection has a low probability of being observed randomly, a foreground group might gravitational lens the z = 2.3 source, making such random statistics inappropriate, and contribute to the large observed luminosity of FSC 10214+4724. Comparison of H band images taken on two occasions one year apart show that FSC 10214+4724 had varied by 0.16 +/- 0.03 mag relative to a nearby star during that time. The UV-optical emission line spectra, the bright dereddened continuum magnitude (K less than 12) of the unresolved core, its extremely large bolometric luminosity, strong UV polarization, and possible variability all suggest that FSC 10214+4724 harbors an obscured AGN. Given that we observe no spectral features attributable to star formation, it appears either that star formation in FSC 10214+4724 is more highly obscured at optical and UV wavelengths than the narrow line region of the AGN, or that the AGN (rather than star formation) dominates the large luminosity of this object.

Elston, Richard↗
DOE OSTI2019

Native Plasmid-Encoded Mercury Resistance Genes Are Functional and Demonstrate Natural Transformation in Environmental Bacterial Isolates

Plasmid-mediated horizontal gene transfer (HGT) is a major driver of genetic diversity in bacteria. We experimentally validated the function of a putative mercury resistance operon present on an abundant 8-kbp native plasmid found in groundwater samples without detectable levels of mercury. Phylogenetic analyses of the plasmid-encoded mercury reductases from the studied groundwater site show them to be distinct from those reported in proximal metal-contaminated sites. We synthesized the entire native plasmid and demonstrated that the plasmid was sufficient to confer functional mercury resistance in Escherichia coli . Given the possibility that natural transformation is a prevalent HGT mechanism in the low-cell-density environments of groundwaters, we also assayed bacterial strains from this environment for competence. We used the native plasmid-encoded metal resistance to design a screen and identified 17 strains positive for natural transformation. We selected 2 of the positive strains along with a model bacterium to fully confirm HGT via natural transformation. From an ecological perspective, the role of the native plasmid population in providing advantageous traits combined with the microbiome’s capacity to take up environmental DNA enables rapid adaptation to environmental stresses. Horizontal transfer of mobile genetic elements via natural transformation has been poorly understood in environmental microbes. Here, we confirm the functionality of a native plasmid-encoded mercury resistance operon in a model microbe and then query for the dissemination of this resistance trait via natural transformation into environmental bacterial isolates. We identified 17 strains including Gram-positive and Gram-negative bacteria to be naturally competent. These strains were able to successfully take up the plasmid DNA and obtain a clear growth advantage in the presence of mercury. Our study provides important insights into gene dissemination via natural transformation enabling rapid adaptation to dynamic stresses in groundwater environments.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Integrated multi-omic characterizations of the synapse reveal RNA processing factors and ubiquitin ligases associated with neurodevelopmental disorders

The molecular composition of the excitatory synapse is incompletely defined due to its dynamic nature across developmental stages and neuronal populations. To address this gap, we apply proteomic mass spectrometry to characterize the synapse in multiple biological models including the fetal human brain and hiPSC-derived neurons. To prioritize the identified proteins, we develop an orthogonal multi-omic screen of genomic, transcriptomic, interactomic, and structural data. This data-driven framework identifies proteins with key molecular features intrinsic to the synapse, including characteristic patterns of biophysical interactions and cross-tissue expression. The multi-omic analysis captures synaptic proteins across developmental stages and experimental systems, including 493 synaptic candidates supported by proteomics. We further investigate three such proteins that are associated with neurodevelopmental disorders – the CUL3 E3 ubiquitin ligase, the DDX3X and YBX1 nucleic-acid binding proteins – by mapping their networks of physically interacting synapse proteins or transcripts. Our study demonstrates the potential of an integrated multi-omic approach to systematically and more comprehensively resolve the synaptic architecture.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Development of a military-specific mesh-type computational phantom library and its application to internal dosimetry and in-field radiological triage screening

Estimates of organ-absorbed and committed doses to individuals exposed to radioactive materials via acute inhalation often rely on internal dose coefficients and detector responses from reference human computational models. To achieve more accurate dose assessments to United States Armed Forces service members exposed in-field, computational models with varying morphometric parameters representative of this population are necessary. The International Commission on Radiological Protection (ICRP) Publication 145 provides detailed mesh reference computational phantoms (MRCPs) for adult males and females, with morphometric parameters matched to the 50th percentile. Previously, these phantoms were 2D and 3D scaled to match desired height, mass, and secondary anthropomorphic parameters in the creation of the University of Florida / Memorial Sloan Kettering (UF/MSK) computational phantom library. To achieve body fat percentage targets required for accession into the US Armed Forces, muscle and fat volumes were adjusted accordingly, thus, creating the UF/Department of Defence computational phantom library presented in this study. A comprehensive library of mesh-type computational human phantoms was created, including 57 adult males and 49 adult females with morphometric parameters aligned with United States Armed Forces service members. Phantoms were restricted to a body mass index between 19 and 27.5, with body fat percentages below 26% for males and 36% for females. Specific absorbed fractions were computed for selected source and target combinations, demonstrating how variations in height and body mass influence energy absorption in target regions relative to the ICRP MRCPs. Radiation detector responses were also computed, revealing that higher body masses resulted in decreased registered counts in the detection volume. These findings highlight the importance of incorporating morphometric variability in computational phantoms to achieve more accurate dose assessments and radiation detection responses for United States Armed Forces service members who inhale radioactive materials in-field.

computational phantoms↗
NASA NTRS2003

Method for creating polynucleotide and polypeptide sequences

The invention provides methods for evolving a polynucleotide toward acquisition of a desired property. Such methods entail incubating a population of parental polynucleotide variants under conditions to generate annealed polynucleotides comprising heteroduplexes. The heteroduplexes are then exposed to a cellular DNA repair system to convert the heteroduplexes to parental polynucleotide variants or recombined polynucleotide variants. The resulting polynucleotides are then screened or selected for the desired property.

Arnold, Frances↗
DOE OSTI2024

Prediction of O and OH Adsorption on Transition Metal Oxide Surfaces from Bulk Descriptors

In the search for stable and active catalysts, density functional theory and machine learning (ML) based models can accelerate the screening of materials. While stability is conveniently addressed on the bulk level of computation, the modelling of catalytic activity requires expensive surface simulations. Here, in this work, we develop models for the surface adsorption energy of O and OH intermediates across a consistent and extensive dataset of pure transition metal oxide surfaces. We show that adsorption energies across metal oxidation states of +2 to +6 are well captured from the metal-oxygen bond strength extracted from the bulk level calculation. Specifically, we calculate the integrated crystal orbital Hamiltonian population (ICOHP) of the metal-oxygen bond in the bulk oxide and employ a simple normalization scheme to obtain a strong correlation with adsorption energetics. By combining our ICOHP descriptor with non DFT features in a Gaussian Process regression (GPR) model, we achieve high model accuracy with mean absolute errors of 0.166 and 0.219 eV for OH and O adsorption, respectively. By targeting the O-OH adsorption energy difference with our GPR model, we predict the the oxygen evolution reaction (OER) activity from bulk descriptors only. Furthermore, we utilize the strong correlation between the COHP and metal oxygen bond lengths to rapidly predict adsorption energetics and catalytic activity from the optimized bulk geometry. Our approach can enable an efficient search for active catalysts by eliminating the need for surface calculations in the initial screening phase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Ultrafast Dynamics of Excitonic Complexes in Electrolyte-Gated Monolayer MoS 2

Understanding and controlling ultrafast excitons and trion dynamics in monolayer transition metal dichalcogenides (TMDs) is critical for optoelectronic and photonic applications. These dynamics depend strongly on carrier density, but most studies use fluence-dependence to modulate electron-hole populations rather than direct electrostatic gating that is more relevant to optoelectronic devices. We utilize electrolyte gating to tune the ground-state carrier density of monolayer MoS 2 and probe excitonic dynamics using transient absorption spectroscopy, thereby modifying absorption through bandgap renormalization, screening, phase-space filling, and exciton-trion crossover. Spectral deconvolution reveals distinct but coupled exciton and trion dynamics. Excitons form independently of voltage but relax faster with increasing carrier density, consistent with Auger-like processes, while trions decay more rapidly through multiple channels. At higher voltages, trion relaxation shifts from a sub-picosecond cooling to slower trapping-assisted processes. Furthermore, our results provide missing insights into the interplay between excitons and trions in monolayer MoS 2 , relevant for TMD-based optoelectronics.

chalcogenides↗