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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 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Evaluation of light collection from highly scattering media using wavelength-shifting fibers

Opaque scintillators are designed to have a short scattering length such that scintillation photons are probabilistically confined to a small region of space about their origin. The benefit of this feature is that information on the interaction event topology can be recorded with greater fidelity than in traditional highly transparent media with sensors at large distances from the light production region. Opaque scintillator detectors rely on wavelength-shifting fibers to extract the scintillation light; however, the efficiency of light collection has not yet been directly measured in experiment. We measured the efficiency of light collection as a function of the optical parameters of an opaque liquid and the distance from the origin of the light to the fiber. We use the experimental data to validate a Monte Carlo model of light transport and collection and discuss a simple diffusion model that reproduces the results of Monte Carlo simulation with high fidelity. Furthermore, this combination of validated models has the potential for use in predictions of performance in various designs of future opaque scintillator detectors such as LiquidO.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Large radial shift experiments in RHIC and their implications for EIC design

The Hadron Storage Ring (HSR) in the future Electron-Ion Collider (EIC) must operate over a broad range of design circumferences. In 2018 preliminary beam studies on the circumference adjustment capabilities of the Relativistic Heavy Ion Collider (RHIC) were performed by applying a small momentum offset to the circulating bunches without adjusting any bending magnets. The off-momentum linear optics were corrected back to on-momentum conditions. Applying a similarly small deviation to the dipole fields of a select set of bending magnets provides a large radial shift over much of the RHIC (or HSR) circumference while leaving the design trajectory unchanged in the insertion regions. Here, this paper presents the design of the different lattice configurations foreseen as the most viable options for the required HSR circumference changes, and highlights the modifications necessary for regular operations and to allow for testing these new settings in RHIC. Experimental results from 2021 and 2022 are reviewed and compared to model predictions obtained from both MAD-X and Bmad. The implications of these results for HSR design are discussed.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Molecular shifts in dissolved organic matter along a burn severity continuum for common land cover types in the Pacific Northwest, USA

Increasing wildfire severity is of growing concern in the western United States, with consequences for the production, composition, and mobilization of dissolved organic matter (DOM) from terrestrial to aquatic systems. Our current understanding of wildfire impacted DOM (often termed pyrogenic DOM) composition is largely built from temperature-based studies that can be difficult to extrapolate to field conditions, which are often defined by ‘burn severity’, or the post-wildfire impact observed at a site. Thus, burn severity can encapsulate a broader range of fire and environmental conditions not exclusive to temperature. Biogeochemical studies that describe DOM along burn severity continuums remain limited but are needed to better link DOM composition with field conditions post-fire. Here, in this study, we addressed this need with an experimental open air burn simulation that generated chars from vegetation representative of major land cover types in the western United States. The chars were leached to simulate DOM mobilization potential. The DOM composition was characterized by ultra-high resolution mass spectrometry (HR-MS) and UV/VIS absorbance and fluorescence. Our results indicated that the shifts of DOM production and composition along a burn-severity gradient depends on the land cover type that was burned, with the degree of change dependent on the composition of the starting parent vegetation material. Fluorescence signatures indicated a strong convergence across land cover types to more aromatic DOM with increasing severity, while HR-MS indicated an increase in the production of aromatic nitrogen containing DOM with increasing severity. Results from this study enhance our ability to describe DOM composition in a framework that can be more directly related with field and remote-sensing based metrics.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Alternative Ratemaking in the US: A Prerequisite for Grid Modernization or an Unwarranted Shift of Risk to Customers?

With increasing frequency, investor-owned electric utilities are requesting preferred cost recovery for "grid modernization" in multiple forms, from multi-year rate plans to riders. Utilities' claims that massive grid investment is necessary, and that exceptional investment requires exceptional cost recovery, are typically accepted by policymakers with little challenge. It is difficult for policymakers to resist the siren call of grid modernization's perceived outcomes, from improved reliability and resilience to reduced risks to safety and new customer technology adoption (electric vehicles, distributed energy resources, and more). This paper provides a contrarian viewpoint that is virtually absent as policymakers consider alternative ratemaking practices. It introduces the possibility that excess grid investment in the name of modernization is not only possible, and economically harmful, but has already occurred, encouraged by alternative ratemaking. It provides examples of common grid modernization expenditures the authors have identified as cost-ineffective in the course of their work. It also describes traditional grid planning practices with proven ability to address changing requirements over time, calling into question the need for exceptional grid modernization investment plans. Most important, the paper explains the moral hazard inherent in alternative ratemaking, and the fundamental shift in ratemaking risks and responsibilities from utilities to customers that results. The perspectives this paper presents are critical for policymakers to understand before adopting, extending, or expanding alternative ratemaking practices in their respective jurisdictions.

ENERGY PLANNING, POLICY, AND ECONOMY,POWER TRANSMI↗
DOE OSTI2025

Single cell RNA sequencing reveals shifts in cell maturity and function of endogenous and infiltrating cell types in response to acute intervertebral disc injury

Intervertebral disc (IVD) degeneration contributes to disabling back pain. Degeneration can be initiated by injury and progressively leads to an irreversible loss of cells and function. IVD function restoration through cell replacement therapies have had limited success due to knowledge gaps in the critical cell populations important for repair. Here, in this study, we used single cell RNA sequencing to identify the transcriptional changes of IVD resident and infiltrating cell populations from Control and Injured coccygeal IVDs extracted from 12-week-old female C57BL/6J mice 7 days post injury. Clustering, gene ontology, and pseudotime trajectory analyses determined transcriptomic divergences with injury, flow cytometry identified they types of infiltrating immune cells, and immunofluorescence was utilized to define mesenchymal stem cell (MSC) localization. We identified 11 distinct clusters that included IVD, immune, vascular cells, and MSCs. Differential gene expression analysis determined that Outer Annulus Fibrosus, Neutrophils, Saa2-High MSCs, Macrophages, and Krt18 + Nucleus Pulposus (NP) cells were the major drivers of transcriptomic differences between Control and Injured cells. Gene ontology revealed that the most upregulated biological pathways were angiogenesis and T cell-related while wound healing and ECM regulation were downregulated. Pseudotime trajectory analyses revealed that IVD injury directed cells towards increased differentiation in all clusters, except for Krt18 + NP cells which remained in a less mature cell state. Saa2-High and Grem1-High MSCs populations shifted towards more differentiated IVD cells profiles with injury and localized distinctly within the IVD. This study revealed novel MSC populations with the potential to be leveraged for future IVD repair studies.

Cartilage↗
DOE OSTI2023

Revealing Intermetallic Active Sites of PtNi Nanocatalysts for Reverse Water Gas Shift Reaction

Bimetallic nanoparticles have gained great interest due to their potential applications in catalysis. By combining Lattice Boltzmann Modeling (LBM), Density Functional Theory (DFT) calculations, and kinetic Monte Carlo (KMC) simulation, here we rationalize the superior performance of supported Pt-Ni alloy nanostructures over Pt and Ni alone during the reverse Water Gas Shift (rWGS) reaction, which was observed previously. The LBM simulation including the diffusion and flow of the reacting gas molecules within the supporting nanoporous channels in SBA-15 indicates that the simple combination of contributions from Ni and Pt alone is not enough to result in the observed promotion in rWGS activity and selectivity of the Pt-Ni alloy. Instead, the synergy between Pt and Ni via a unique intermetallic motif is responsible according to the DFT and KMC simulation. In conclusion, compared to the monometallic counterparts, the intermetallic-introduced ensemble effect at the low-coordinated Pt-Ni hybrid site of Pt-Ni alloy nanocatalysts enables the enhanced activation of CO 2 and promoted removal of CO/H 2 O as gas phase product.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Trion Formation Resolves Observed Peak Shifts in the Optical Spectra of Transition-Metal Dichalcogenides

Monolayer transition-metal dichalcogenides (ML-TMDs) have the potential to unlock novel photonic and chemical technologies if their optoelectronic properties can be understood and controlled. Yet, recent work has offered contradictory explanations for how TMD absorption spectra change with carrier concentration, fluence, and time. Here, we test our hypothesis that the large broadening and shifting of the strong band-edge features observed in optical spectra arise from the formation of negative trions. We do this by fitting an ab initio based, many-body model to our experimental electrochemical data. Our approach provides an excellent, global description of the potential-dependent linear absorption data. We further leverage our model to demonstrate that trion formation explains the nonmonotonic potential dependence of the transient absorption spectra, including through photoinduced derivative line shapes for the trion peak. Our results motivate the continued development of theoretical methods to describe cutting-edge experiments in a physically transparent way.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Ripening of Rh Nanoparticle Catalysts in Reverse Water–Gas Shift via a Data-Driven Model Combining Physics, Theory, and Experiment

Degradation via sintering is an ongoing challenge that impedes the broad commercial success of supported metallic nanoparticle catalysts. To mitigate degradation via informed catalyst design and process operations, here we aim to disambiguate the underlying mechanisms of sintering by combining theory and experiment in a quantitative framework. While mechanistic sintering models exist, they only model a single sintering pathway, even though multiple sintering mechanisms can occur simultaneously or dominate at different stages of the process. Data-driven machine learning models have emerged as a means to represent complex processes through data regression. However, machine learning models have very large data needs and lack mechanistic insights due to their black-box encoding. To develop an interpretive model of catalyst degradation via sintering, we constructed a hybrid model combining mechanistic “physics-based” models and data-driven methods to obtain both reliable predictions and mechanistic insights regarding experimentally observed sintering phenomena. Focusing on nanoparticle sintering in the Rh–TiO 2 catalyst for the reverse water–gas shift (RWGS) reaction, the hybrid model couples a mechanistic term for Ostwald ripening with energy values calculated via density functional theory (DFT) with a parametric, data-driven discrepancy function term for unmodeled mechanisms. The hybrid model is trained using Bayesian inference with data collected from small-angle X-ray scattering (SAXS) in situ experiments wherein average nanoparticle diameter versus time was measured at three relevant operating temperatures. The calibrated hybrid model results show that an Ostwald ripening-only model parameterized with fixed DFT energies does not fully capture the time and temperature dependence of the SAXS-observed sintering kinetics, and that an additional functional contribution, or DFT energy calibration, is required to reconcile simulation and experiment. Analysis of the hybrid-model error confirms that the hybrid model outperforms both the purely mechanistic and purely data-driven alternatives in terms of expected predictive accuracy for time-evolving average particle sizes. Furthermore, the results support the hypothesis that the Ostwald ripening mechanism is less important for explaining the sintering phenomena as operating temperature increases under an assumed fixed DFT parameterization. This could be explained in one of two ways: either latent, unmodeled sintering mechanisms dominate at higher temperatures, or the DFT uncertainty increases with temperature. The proposed modeling approach directly links theory to experiments and simulations via a statistical hybrid modeling framework and can be extended to other catalytic systems to improve predictive models and mechanistic understanding.

Bayesian hybrid modeling↗
DOE OSTI2021

Improving the Academic Climate of an R1 STEM Department: Quantified Positive Shifts in Perception

Ongoing efforts to improve diversity in science, technology, engineering, and mathematics (STEM) primarily manifest as attempts to recruit more women and individuals from historically marginalized groups. Yet, these efforts fail to repair the specific, systemic issues within academic communities that hinder diverse individuals from persisting and thriving in STEM. Here, we present the results of a quantitative, multiyear effort to make the academic climate of an R1 STEM department more inclusive. We use a student-led, department-specific, faculty-supported initiative to assess and improve the climate of the Department of Chemistry at the University of California, Berkeley, as a case study. Our results provide quantitative evidence that community discussions grounded in our own data, alongside cooperative community efforts to address the issues present in those data, are effective methods for driving positive change. Longitudinal assessment of our academic climate from 2018 to 2020 via annual department-wide surveys indicates that these interventions have succeeded in shifting the perception of our academic climate. This study confirms the positive outcomes of having a practical, sustainable, and data-driven framework for affecting change within a graduate community.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2020

The Shifting Scales of Western U.S. Landfalling Atmospheric Rivers Under Climate Change

Atmospheric rivers (ARs) can be a boon and bane to water resource managers as they have the ability to replenish water reserves, but they can also generate million-to-billion-dollar flood damages. To investigate how anthropogenic climate change may influence AR characteristics in the coastal western United States by end century, we employ a suite of novel tools such as variable resolution in the Community Earth System Model (VR-CESM), the TempestExtremes AR detection algorithm, and the Ralph, Rutz, et al. (2019, https://doi.org/10.1175/BAMS-D-18-0023.1) AR category scale.We show that end-century ARs primarily shift from being “mostly or primarily beneficial” to “mostly or primarily hazardous” with a concomitant sharpening and intensification of winter season precipitation totals. Changes in precipitation totals are due to a significant increase in AR (+260%) rather than non-AR (+7%) precipitation, largely through increases in the most intense category of AR events and a decrease in the interval between landfalling ARs.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Shift in Peaks of PAH-Associated Health Risks From East Asia to South Asia and Africa in the Future

Lung cancer risk from exposure to ambient polycyclic aromatic hydrocarbons (PAHs) is expected to change significantly by 2050 compared to 2008 due to changes in climate and emissions. Integrating a global atmospheric chemistry model, a lung cancer risk model, and plausible future emissions trajectories of PAHs, we assess how global PAHs and their associated lung cancer risk will likely change in the future. Benzo(a)pyrene (BaP) is used as an indicator of cancer risk from PAH mixtures. From 2008 to 2050, the population-weighted global average BaP concentrations under all RCPs consistently exceeded the WHO-recommended limits, primarily attributed to residential biofuel use. Peaks in PAH-associated incremental lifetime cancer risk shift from East Asia (4 × 10 –5 ) in 2008 to South Asia (mostly India, 2–4 × 10 –5 ) and Africa (1–2 × 10 –5 ) by 2050. In the developing regions of Africa and South Asia, PAH-associated lung cancer risk increased by 30–64% from 2008 to 2050, due to increasing residential energy demand in households for cooking, heating, and lighting, the continued use of traditional biomass use, increases in agricultural waste burning, and forest fires, accompanied by rapid population growth in these regions. Due to more stringent air quality policies in developed countries, their PAH lung cancer risk substantially decreased by ~80% from 2008 to 2050. Climate change is likely to have minor effects on PAH lung cancer risk compared to the impact of emissions. Future policies, therefore, need to consider efficient combustion technologies that reduce air pollutant emissions, including incomplete combustion products such as PAH.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Amplified Extreme Floods and Shifting Flood Mechanisms in the Delaware River Basin in Future Climates

Abstract Historical records in the Delaware River Basin reveal complex and spatially diverse flood generating mechanisms influenced by the region's mountains‐to‐plains gradients. This study focuses on predicting future flood hazards and understanding the underlying drivers of changes across the region. Using a process‐based hydrological model, we analyzed the hydrometeorological condition of each historical and future flood event. For each event, at the subbasin scale, we identified the dominant flood generating mechanism, including snowmelt, rain‐on‐snow, short‐duration rain, and long‐duration rain. The rain‐induced floods are further categorized based on the soil's Antecedent Moisture Condition (AMC) before the event, whether dry, normal, or wet. Our historical analysis suggests that rain‐on‐snow is the primary flood mechanism of the Upper Basin. Although most frequent, the magnitude of rain‐on‐snow floods is often less severe than short rain floods. In contrast, historical floods in the Lower Basin are primarily caused by short rain under normal AMC. Given the uncertainties in climate projections, we used an ensemble of future climate scenarios for flood projections. Despite variations in regional climate projections, coherent perspectives emerge: the region will shift toward a warmer, wetter climate, with a projected intensification of extreme floods. The Upper Basin is projected to experience a marked decrease in rain‐on‐snow floods, but a substantial increase in short rain floods with wet AMC. The largest increase in flood magnitude will be driven by short rains with wet AMC in the Upper Basin and by short rains with normal AMC in the Lower Basin.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Controls on Stable Methane Isotope Values in Northern Peatlands and Potential Shifts in Values Under Permafrost Thaw Scenarios

Abstract Northern peatlands are a globally significant source of methane (CH 4 ), and emissions are projected to increase due to warming and permafrost loss. Understanding the microbial mechanisms behind patterns in CH 4 production in peatlands will be key to predicting annual emissions changes, with stable carbon isotopes (δ 13 C‐CH 4 ) being a powerful tool for characterizing these drivers. Given that δ 13 C‐CH 4 is used in top‐down atmospheric inversion models to partition sources, our ability to model CH 4 production pathways and associated δ 13 C‐CH 4 values is critical. We sought to characterize the role of environmental conditions, including hydrologic and vegetation patterns associated with permafrost thaw, on δ 13 C‐CH 4 values from high‐latitude peatlands. We measured porewater and emitted CH 4 stable isotopes, pH, and vegetation composition from five boreal‐Arctic peatlands. Porewater δ 13 C‐CH 4 was strongly associated with peatland type, with δ 13 C enriched values obtained from more minerotrophic fens (−61.2 ± 9.1‰) compared to permafrost‐free bogs (−74.1 ± 9.4‰) and raised permafrost bogs (−81.6 ± 11.5‰). Variation in porewater δ 13 C‐CH 4 was best explained by sedge cover, CH 4 concentration, and the interactive effect of peatland type and pH (r 2 = 0.50,p < 0.001). Emitted δ 13 C‐CH 4 varied greatly but was positively correlated with porewater δ 13 C‐CH 4 . We calculated a mixed atmospheric δ 13 C‐CH 4 value for northern peatlands of −65.3 ± 7‰ and show that this value is more sensitive to landscape drying than wetting under permafrost thaw scenarios. Our results suggest northern peatland δ 13 C‐CH 4 values are likely to shift in the future which has important implications for source partitioning in atmospheric inversion models.

Environmental Sciences & Ecology↗
DOE OSTI2021

Coral mucus rapidly induces chemokinesis and genome-wide transcriptional shifts toward early pathogenesis in a bacterial coral pathogen

Elevated seawater temperatures have contributed to the rise of coral disease mediated by bacterial pathogens, such as the globally distributed Vibrio coralliilyticus, which utilizes coral mucus as a chemical cue to locate stressed corals. However, the physiological events in the pathogens that follow their entry into the coral host environment remain unknown. Here, we present simultaneous measurements of the behavioral and transcriptional responses of V. coralliilyticus BAA-450 incubated in coral mucus. Video microscopy revealed a strong and rapid chemokinetic behavioral response by the pathogen, characterized by a two-fold increase in average swimming speed within 6 min of coral mucus exposure. RNA sequencing showed that this bacterial behavior was accompanied by an equally rapid differential expression of 53% of the genes in the V. coralliilyticus genome. Specifically, transcript abundance 10 min after mucus exposure showed upregulation of genes involved in quorum sensing, biofilm formation, and nutrient metabolism, and downregulation of flagella synthesis and chemotaxis genes. After 60 min, we observed upregulation of genes associated with virulence, including zinc metalloproteases responsible for causing coral tissue damage and algal symbiont photoinactivation, and secretion systems that may export toxins. Together, our results suggest that V. coralliilyticus employs a suite of behavioral and transcriptional responses to rapidly shift into a distinct infection mode within minutes of exposure to the coral microenvironment.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Dynamic structure of active sites in ceria-supported Pt catalysts for the water gas shift reaction

Oxide-supported noble metal catalysts have been extensively studied for decades for the water gas shift (WGS) reaction, a catalytic transformation central to a host of large volume processes that variously utilize or produce hydrogen. There remains considerable uncertainty as to how the specific features of the active metal-support interfacial bonding—perhaps most importantly the temporal dynamic changes occurring therein—serve to enable high activity and selectivity. Here we report the dynamic characteristics of a Pt/CeO 2 system at the atomic level for the WGS reaction and specifically reveal the synergistic effects of metal-support bonding at the perimeter region. We find that the perimeter Pt 0 -O vacancy -Ce 3+ sites are formed in the active structure, transformed at working temperatures and their appearance regulates the adsorbate behaviors. We find that the dynamic nature of this site is a key mechanistic step for the WGS reaction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Isolation and characterization of a covalent Ce IV -Aryl complex with an anomalous 13 C chemical shift

The synthesis of bona fide organometallic Ce IV complexes is a formidable challenge given the typically oxidizing properties of the Ce IV cation and reducing tendencies of carbanions. Herein, we report a pair of compounds comprising a Ce IV – C aryl bond [Li(THF) 4 ][Ce IV (κ 2 - ortho -oxa)(MBP) 2 ] ( 3-THF ) and [Li(DME) 3 ][Ce IV (κ 2 - ortho -oxa)(MBP) 2 ] ( 3-DME ), ortho -oxa = dihydro-dimethyl-2-[4-(trifluoromethyl)phenyl]-oxazolide, MBP 2– = 2,2'-methylenebis(6- tert -butyl-4-methylphenolate), which exhibit Ce IV – C aryl bond lengths of 2.571(7) – 2.5806(19) Å and strongly-deshielded, Ce IV – C ipso 13 C{ 1 H} NMR resonances at 255.6 ppm. Computational analyses reveal the Ce contribution to the Ce IV – C aryl bond of 3-THF is ~12%, indicating appreciable metal-ligand covalency. Computations also reproduce the characteristic 13 C{ 1 H} resonance, and show a strong influence from spin-orbit coupling (SOC) effects on the chemical shift. The results demonstrate that SOC-driven deshielding is present for Ce IV – C ipso 13 C{ 1 H} resonances and not just for diamagnetic actinide compounds.

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

Observation of site-selective chemical bond changes via ultrafast chemical shifts

The concomitant motion of electrons and nuclei on the femtosecond time scale marks the fate of chemical and biological processes. Here we demonstrate the ability to initiate and track the ultrafast electron rearrangement and chemical bond breaking site-specifically in real time for the carbon monoxide diatomic molecule. We employ a local resonant x-ray pump at the oxygen atom and probe the chemical shifts of the carbon core-electron binding energy. We observe charge redistribution accompanying core-excitation followed by Auger decay, eventually leading to dissociation and hole trapping at one site of the molecule. The presented technique is general in nature with sensitivity to chemical environment changes including transient electronic excited state dynamics. This work provides a route to investigate energy and charge transport processes in more complex systems by tracking selective chemical bond changes on their natural timescale.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Ocean cavity regime shift reversed West Antarctic grounding line retreat in the late Holocene

Recent geologic and modeled evidence suggests that the grounding line of the Siple Coast of the West Antarctic Ice Sheet (WAIS) retreated hundreds of kilometers beyond its present position in the middle to late Holocene and readvanced within the past 1.7 ka. This grounding line reversal has been attributed to both changing rates of isostatic rebound and regional climate change. Here, we test these two hypotheses using a proxy-informed ensemble of ice sheet model simulations with varying ocean thermal forcing, global glacioisostatic adjustment (GIA) model simulations, and coupled ice sheet-GIA simulations that consider the interactions between these processes. Our results indicate that a warm to cold ocean cavity regime shift is the most likely cause of this grounding line reversal, but that GIA influences the rate of ice sheet response to oceanic changes. This implies that the grounding line here is sensitive to future changes in sub-ice shelf ocean circulation.

58 GEOSCIENCES↗