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DOE OSTI2026

Early calendar life and health prediction of silicon batteries via machine learning with uncertainty quantification

Lithium-ion batteries with silicon anodes promise high energy density but are limited by calendar lifetime. Reducing the long iteration time to obtain experimental results requires predicting calendar lifetime early in a cell's life. In this study, we demonstrate that lightweight machine learning models with feature engineering can provide calendar lifetime estimates from early electrochemical signals. After 1 month of electrochemical aging, the best models achieve 10% error in calendar-life prediction and can separate "bad" from "good" lifetime cells with a mean F1 score of 0.857. As battery systems exhibit inherent variability, four methods for uncertainty quantification are compared, and confidence intervals are demonstrated with an uncertainty of +-3.6 months in lifetime prediction. A feature importance analysis indicates that early patterns in voltage decay are the strongest indicators of calendar lifetime. Finally, this modeling approach has high error when generalizing to new electrode chemistries or testing conditions but with appropriately low confidence.

25 ENERGY STORAGE↗

DOE OSTI2024

Tethered balloon system and High-Resolution Mass Spectrometry Reveal Increased Organonitrates Aloft Compared to the Ground Level

Atmospheric particles play critical roles in climate. However, significant knowledge gaps remain regarding the vertically resolved organic molecular-level composition of atmospheric particles due to aloft sampling challenges. To address this, we use a tethered balloon system at the Southern Great Plains Observatory and high-resolution mass spectrometry to, respectively, collect and characterize organic molecular formulas (MF) in the ground level and aloft (up to 750 m) samples. We show that organic MF uniquely detected aloft were dominated by organonitrates (139 MF; 54% of all uniquely detected aloft MF). Organonitrates that were uniquely detected aloft featured elevated O/C ratios (0.73 ± 0.23) compared to aloft organonitrates that were commonly observed at the ground level (0.63 ± 0.22). Unique aloft organic molecular composition was positively associated with increased cloud coverage, increased aloft relative humidity (~40% increase compared to ground level), and decreased vertical wind variance. Furthermore, 29% of extremely low volatility organic compounds in the aloft sample were truly unique to the aloft sample compared to the ground level, emphasizing potential oligomer formation at higher altitudes. Overall, this study highlights the importance of considering vertically resolved organic molecular composition (particularly for organonitrates) and hypothesizes that aqueous phase transformations and vertical wind variance may be key variables affecting the molecular composition of aloft organic aerosol.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Molecular dynamics simulations of displacement cascades in LiAlO2 and LiAl5O8 ceramics

Abstract Molecular dynamics was employed to investigate the radiation damage due to collision cascades in LiAlO 2 and LiAl 5 O 8 , the latter being a secondary phase formed in the former during irradiation. Atomic displacement cascades were simulated by initiating primary knock-on atoms (PKA) with energy values = 5, 10 and 15 keV and the damage was quantified by the number of Frenkel pairs formed for each species: Li, Al and O. The primary challenges of modeling an ionic system with and without a core–shell model for oxygen atoms were addressed and new findings on the radiation resistance of these ceramics are presented. The working of a variable timestep function and the kinetics in the background of the simulations have been elaborated to highlight the novelty of the simulation approach. More importantly, the key results indicated that LiAlO 2 experiences much more radiation damage than LiAl 5 O 8 , where the number of Li Frenkel pairs in LiAlO 2 was 3–5 times higher than in LiAl 5 O 8 while the number of Frenkel pairs for Al and O in LiAlO 2 are ~ 2 times higher than in LiAl 5 O 8 . The primary reason is high displacement threshold energies (E d ) in LiAl 5 O 8 for Li cations. The greater E d for Li imparts higher resistance to damage during the collision cascade and thus inhibits amorphization in LiAl 5 O 8 . The presented results suggest that LiAl 5 O 8 is likely to maintain structural integrity better than LiAlO 2 in the irradiation conditions studied in this work.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Insights into catalyst degradation during alkaline water electrolysis under variable operation

Energy conversion technologies that are key to decarbonization efforts face significant durability challenges due to variable operation. Understanding the impact of variable operation on catalytic stability and identifying the key variables that dictate degradation is crucial for developing robust technologies. Here, we present a comprehensive investigation of the effects of variable operation on liquid alkaline water electrolysis. Our findings reveal that variable operation induces severe degradation of Ni, Fe, and Co catalytic films that is not observed during steady-state operation. By systematically interrogating the electrode discharge during simulated shutdown tests using Raman spectroscopy and mass spectrometry techniques, we uncover significant alterations caused by reverse currents in real time. These include changes in crystal structure, composition, film thickness, electronic conductivity, and dissolution rates. Lab-scale electrolyzer experiments further highlight the impact of variable operation on catalyst materials under relevant conditions. Finally, we provide guidelines for leveraging these insights to advance electrocatalysis research. This work underscores the importance of integrating realistic stressors into stability testing and offers practical guidelines for catalyst design, performance evaluation, and industrial implementation. Collectively, insights from this study will drive the development of more resilient energy conversion technologies.

Marquez, Raul A. [Univ. of Texas, Austin, TX (Unit↗

DOE OSTI2026

Deriving reliable nucleation rates from metadynamics simulations: Application to Yukawa fluids

In order to solidify the usefulness of metadynamics in studying nucleation of crystals from supercooled liquids, this work provides a specific procedure to calculate nucleation free energy barriers. After a pedagogical review of the important elements of classical nucleation theory and how metadynamics is used to find nucleation free energy barriers, we explain the benefits of local collective variables over more common global collective variables. We show how a metadynamics free energy barrier must be carefully post-processed so that classical nucleation theory can be applied to calculate nucleation rates. We apply our procedure to a Yukawa plasma and show that a particular physically motivated fit to metadynamics data reproduces low-temperature reference data, justifying the usefulness of metadynamics to predict nucleation rates.

42 ENGINEERING↗

DOE OSTI2020

Structure of an ancestral mammalian family 1B1 cytochrome P450 with increased thermostability

Mammalian cytochrome P450 enzymes often metabolize many pharmaceuticals and other xenobiotics, a feature that is valuable in a biotechnology setting. However, extant P450 enzymes are typically relatively unstable, with T 50 values of ~30–40 °C. Reconstructed ancestral cytochrome P450 enzymes tend to have variable substrate selectivity compared with related extant forms, but they also have higher thermostability and therefore may be excellent tools for commercial biosynthesis of important intermediates, final drug molecules, or drug metabolites. In this work, the mammalian ancestor of the cytochrome P450 1B subfamily was characterized structurally and functionally, revealing differences from the extant human CYP1B1 in ligand binding, metabolism, and potential molecular contributors to its thermostability. Whereas extant human CYP1B1 has one molecule of α-naphthoflavone in a closed active site, we observed that subtle amino acid substitutions outside the active site in the ancestor CYP1B enzyme yielded an open active site with four ligand copies. A structure of the ancestor with 17β-estradiol revealed only one molecule in the active site, which still had the same open conformation. Detailed comparisons between the extant and ancestor forms revealed increases in electrostatic and aromatic interactions between distinct secondary structure elements in the ancestral forms that may contribute to their thermostability. To the best of our knowledge, this represents the first structural evaluation of a reconstructed ancestral cytochrome P450, revealing key features that appear to contribute to its thermostability.

16beta-estradiol↗

DOE OSTI2023

Effects of ionising radiation exposure in offspring and next generations: dosimetric aspects and uncertainties

The impact of the exposure to ionizing radiation in the offspring and next generation has been investigated in the last decades and currently is the subject of study of the ICRP Task Group 121. Studying the effects of radiation exposure in pre-conceptional and post-conceptional phases can be a challenge since potential effects to the fetus vary depending on the stage of fetal development. Epidemiology and radiobiology studies are the two sources of information one can use to correlate the radiation dose to the human body and tissues and the resulting effects. For a proper evaluation of the outcomes of such studies, and a correct appraisal of the exposure/dose-effect relationship, (i) reliable dosimetry, (ii) accurate reporting, and (iii) reproducibility of results are required. Although variables related to dose, including for instance source of radiation, geometry of irradiation, dose rate etc., are usually known, especially in radiobiology studies, often important details of the irradiation are not reported. In conclusion, based on standards developed by the National Cancer Institute (NCI), the National Institute of Allergy and Infectious Disease (NIAID) and the National Institute of Standards and Technology (NIST), a review of the scientific studies used by the UNSCEAR to estimate the risk of hereditary effects, and by the ICRP in its current recommendations, was conducted to evaluate the way dosimetry was reported. Dosimetry and the related uncertainties were not adequately described in the vast majority of those studies. This does not necessarily mean that they do not provide relevant information, however it prevents from a thorough verification and reproduction of their findings. In order to guarantee the reliability and robustness of the process of revision of the estimates of risk and detriment it is therefore considered mandatory to include a careful check of the new relevant literature with regard to the criteria on the completeness and reproducibility of the dosimetric information.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗

DOE OSTI2022

Characterizing and quantifying uncertainty in projections of climate change impacts on air quality

Climate change can aggravate air pollution, with important public health and environmental consequences. While major sources of uncertainty in climate change projections - greenhouse gas (GHG) emissions scenario, model response, and internal variability - have been investigated extensively, their propagation to estimates of air quality impacts has not been systematically assessed. Here, we compare these uncertainties using a coupled modeling framework that includes a human activity model, an Earth system model of intermediate complexity, and a global atmospheric chemistry model. Uncertainties in projections of U.S. air quality under 21st century climate change are quantified based on a climate-chemistry ensemble that includes multiple initializations, representations of climate sensitivity, and climate policy scenarios, under constant air pollution emissions. We find that climate-related uncertainties are comparable at mid-century, making it difficult to distinguish the impact of variations in GHG emissions on ozone and particulate matter pollution. While GHG emissions scenario eventually becomes the dominant uncertainty based on the scenarios considered, all sources of uncertainty are significant through the end of the century. The results provide insights into intrinsically different uncertainties in projections of air pollution impacts and the potential for large ensembles to better capture them.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Distinct microbiomes underlie divergent responses of methane emissions from diverse wetland soils to oxygen shifts

Abstract Hydrological shifts in wetlands, a globally important methane (CH4) source, are critical constraints on CH4 emissions and carbon-climate feedbacks. A limited understanding of how hydrologically driven oxygen (O2) variability affects microbial CH4 cycling in diverse wetlands makes wetland CH4 emissions uncertain. Transient O2 exposure significantly stimulated anoxic CH4 production in incubations of Sphagnum peat from a temperate bog by enriching for polyphenol oxidizers and polysaccharide degraders, enhancing substrate flow toward methanogenesis under subsequent anoxic conditions. To assess whether shifts in soil microbiome structure and function operate similarly across wetland types, here we examined the sensitivity of different wetland soils to transient oxygenation. In slurry incubations of Sphagnum peat from a minerotrophic fen, and sediments from a freshwater marsh and saltmarsh, we examined temporal shifts in microbiomes coupled with geochemical characterization of slurries and incubation headspaces. Oxygenation did not affect microbiome structure and anoxic CH4 production in mineral-rich fen-origin peat and freshwater marsh soils. Key taxa linked to O2-stimulated CH4 production in the bog-origin peat were notably rare in the fen-origin peat, supporting microbiome structure as a primary determinant of wetland response to O2 shifts. In contrast to freshwater wetland experiments, saltmarsh geochemistry—particularly pH—and microbiome structure were persistently and significantly altered postoxygenation, albeit with no significant impact on greenhouse gas emissions. These divergent responses suggest wetlands may be differentially resistant to O2 fluctuations. With climate change driving greater O2 variability in wetlands, our results inform mechanisms of wetland resistance and highlight microbiome structure as a potential resiliency biomarker.

Reji, Linta (ORCID:0000000213376782)↗

DOE OSTI2025

Age at release affects developmental physiology and sex-specific phenotypic diversity of hatchery steelhead trout (Oncorhynchus mykiss)

Most steelhead trout hatcheries increase growth rate during rearing to produce and release yearling smolts for harvest augmentation, but natural steelhead exhibit variable age of smoltification, so this common rearing practice may not be ideal for programs focused on recovering imperiled wild stocks; therefore, it is important to investigate and compare alternative hatchery rearing methods that promote life history diversity. Over six consecutive years, the Winthrop National Fish Hatchery on the Methow River, WA reared and released paired groups of age-1 (S1) and age-2 (S2) steelhead smolts. To understand how the two rearing methods affected developmental ontogeny and life-history, fish were sampled prior to hatchery release for factors associated with smoltification (size, gill Na+/K+ ATPase activity, and a qualitative smolt phenotype) and sexual maturation (sex, pituitary and testis mRNA transcripts, gonadosomatic index, and plasma 11-ketotestosterone). Our objectives were to quantify levels of smoltification and male maturation during hatchery rearing, combine metrics to estimate residualism (failure to migrate upon release), and compare the treatments by sex. Overall, S2 rearing produced 7.8% more smolts and 44-fold (4.4 vs. 0.1%) more precociously mature males than S1 rearing. Conversely, S1 rearing produced 31.6% more residuals than S2 rearing. While the proportion of total male residuals was comparable between treatments, the S1 treatment produced approximately five-fold more female residuals (20.6 vs. 4.2%). Because residuals contribute minimally to adult returns and the number of returning adult females is critical to the success of salmonid supplementation efforts, developing rearing techniques that maximize migration in females is a management priority. Physiological assessments are useful for characterizing and quantifying the effects and risks of different hatchery rearing regimes on steelhead life-history, in addition to providing sex-specific guidance to inform and optimize conservation management goals in supplementation programs.

Middleton, Mollie A. (ORCID:0009000905577865)↗

DOE OSTI2022

Understanding the Seismic Ground Motion Spatial Variability Using Network Analysis Community Detection

This project is to explore ground motion spatial distribution using a new approach graph-based network analysis. In this study, we combine a large-N seismic array and graph analytics to explore spatial variability and correlation at a local scale using small local and regional earthquakes. In this method, each seismic station is modeled as a node and the similarities of the waveforms that represent ground motions between two stations are modeled as edges. By analyzing this graph network using the similarity matrices and community detection algorithm, we can group the stations spatially with similar patterns. A random forest algorithm is used to reveal the important features that affect the spatial grouping. The result suggests site conditions, and how they interact with the incident seismic wavefield, strongly condition the spatial correlation of ground motion. Future progress in characterizing ground motion spatial variability will require dense wavefield measurements, either through nodal deployments, or perhaps distributed acoustic sensing measurements of seismic wavefields.

58 GEOSCIENCES↗

DOE OSTI2023

A Gridded Solar Irradiance Ensemble Prediction System Based on WRF-Solar EPS and the Analog Ensemble

The WRF-Solar Ensemble Prediction System (WRF-Solar EPS) and a calibration method, the analog ensemble (AnEn), are used to generate calibrated gridded ensemble forecasts of solar irradiance over the contiguous United States (CONUS). Global horizontal irradiance (GHI) and direct normal irradiance (DNI) retrievals, based on geostationary satellites from the National Solar Radiation Database (NSRDB) are used for both calibrating and verifying the day-ahead GHI and DNI predictions (GDIP). A 10-member ensemble of WRF-Solar EPS is run in a re-forecast mode to generate day-ahead GDIP for three years. The AnEn is used to calibrate GDIP at each grid point independently using the NSRDB as the “ground truth”. Performance evaluations of deterministic and probabilistic attributes are carried out over the whole CONUS. The results demonstrate that using the AnEn calibrated ensemble forecast from WRF-Solar EPS contributes to improving the overall quality of the GHI predictions with respect to an AnEn calibrated system based only on the deterministic run of WRF-Solar. In fact, the calibrated WRF-Solar EPS’s mean exhibits a lower bias and RMSE than the calibrated deterministic WRF-Solar. Moreover, using the ensemble mean and spread as predictors for the AnEn allows a more effective calibration than using variables only from the deterministic runs. Finally, it has been shown that the recently introduced algorithm of correction for rare events is of paramount importance to obtain the lowest values of GHI from the calibrated ensemble (WRF-Solar EPS AnEn), qualitatively consistent with those observed from the NSRDB.

14 SOLAR ENERGY↗

DOE OSTI2021

X-Ray Spectra and Multiwavelength Machine Learning Classification for Likely Counterparts to Fermi 3FGL Unassociated Sources

We conduct X-ray spectral fits on 184 likely counterparts to Fermi-LAT 3FGL unassociated sources. Characterization and classification of these sources allows for more complete population studies of the high-energy sky. Most of these X-ray spectra are well fit by an absorbed power-law model, as expected for a population dominated by blazars and pulsars. A small subset of seven X-ray sources have spectra unlike the power law expected from a blazar or pulsar and may be linked to coincident stars or background emission. We develop a multiwavelength machine learning classifier to categorize unassociated sources into pulsars and blazars using gamma-ray and X-ray observations. Training a random forest (RF) procedure with known pulsars and blazars, we achieve a cross-validated classification accuracy of 98.6%. Applying the RF routine to the unassociated sources returned 126 likely blazar candidates (defined as P {sub bzr} ≥ 90%) and five likely pulsar candidates (P {sub bzr} ≤ 10%). Our new X-ray spectral analysis does not drastically alter the RF classifications of these sources compared to previous works, but it builds a more robust classification scheme and highlights the importance of X-ray spectral fitting. Our procedure can be further expanded with UV, visual, or radio spectral parameters or by measuring flux variability.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2026

Emerging low-cloud feedback and adjustment in global satellite observations

From mid-2003 to mid-2024, a global decrease in low-cloud amount enhanced the absorption of solar radiation by 0.22±0.07 W m −2 per decade (±1σ range), accelerating the energy imbalance trend during that period (0.44 W m −2 per decade). Through controlling factor analysis, here we show that the low-cloud trend is due to a combination of cloud feedback and adjustments to greenhouse gases and aerosols (respectively 0.09±0.02, 0.05±0.03, and 0.03±0.03 W m −2 per decade), which jointly account for 74 % of the trend. The contribution of natural climate variability is weak but uncertain (0.01±0.08 W m −2 per decade), owing to a poorly constrained trend in boundary-layer inversion strength. Importantly, the observed low-cloud radiative trend lies well within the range of values simulated by contemporary global climate models under conditions close to present day. Any systematic model error in the representation of present-day global energy imbalance trends is thus likely to originate in processes unrelated to low clouds.

Geosciences↗

DOE OSTI2024

Evaluation of Global Fire Simulations in CMIP6 Earth System Models

Fire is the primary form of terrestrial ecosystem disturbance on a global scale and an important Earth system process. Most Earth system models (ESMs) have incorporated fire modeling, with 19 of them submitting model outputs of fire-related variables to the Coupled Model Intercomparison Project Phase 6 (CMIP6). This study provides the first comprehensive evaluation of CMIP6 historical fire simulations by comparing them with multiple satellite-based products and charcoal-based historical reconstructions. Our results show that most CMIP6 models simulate the present-day global burned area and fire carbon emissions within the range of satellite-based products. They also capture the major features of observed spatial patterns and seasonal cycles, the relationship of fires with precipitation and population density, and the influence of the El Niño–Southern Oscillation (ENSO) on the interannual variability of tropical fires. Regional fire carbon emissions simulated by the CMIP6 models from 1850 to 2010 generally align with the charcoal-based reconstructions, although there are regional mismatches, such as in southern South America and eastern temperate North America prior to the 1910s and in temperate North America, eastern boreal North America, Europe, and boreal Asia since the 1980s. The CMIP6 simulations have addressed three critical issues identified in CMIP5: (1) the simulated global burned area being less than half of that of the observations, (2) the failure to reproduce the high burned area fraction observed in Africa, and (3) the weak fire seasonal variability. Furthermore, the CMIP6 models exhibit improved accuracy in capturing the observed relationship between fires and both climatic and socioeconomic drivers and better align with the historical long-term trends indicated by charcoal-based reconstructions in most regions worldwide. However, the CMIP6 models still fail to reproduce the decline in global burned area and fire carbon emissions observed over the past 2 decades, mainly attributed to an underestimation of anthropogenic fire suppression, and the spring peak in fires in the Northern Hemisphere midlatitudes, mainly due to an underestimation of crop fires. In addition, the model underestimates the fire sensitivity to wet–dry conditions, indicating the need to improve fuel wet-ness estimation. Based on these findings, we present specific guidance for fire scheme development and suggest a postprocessing methodology for using CMIP6 multi-model outputs to generate reliable fire projection products.

Wildfire, Earth system models↗

DOE OSTI2020

Integrated Transportation-Energy Systems Modeling

Transportation is currently the least-diversified energy demand sector, with over 90% of global transportation energy use coming from petroleum product. After over a century of petroleum dominance, however, many leading experts anticipate major electrification trends that could disrupt the transportation energy demand landscape. These changes in electricity demand complement profound changes happening within electric power supply systems, including integration of variable renewables, distributed generation and storage, and greater participation in power system planning and operations from traditionally passive consumers. This broader context underscores the importance of understanding how transportation electrification will impact electricity demand, including changes in the load shapes that characterize the system and the opportunity to leverage flexible EV charging to more cost-effectively balance demand and supply. This talk provides an overview of recent findings on infrastructure requirements to support EV adoption, integration challenges and the impact of EV on power systems, and opportunities to leverage flexible (or smart) EV charging to support power system planning and operations.

ADVANCED PROPULSION SYSTEMS,ENERGY PLANNING, POLIC↗

DOE OSTI2023

Stronger Tropical Cyclone–Induced Ocean Cooling in Near-Coastal Regions Compared to the Open Ocean

Abstract Tropical cyclones (TC) often induce strong mixing in the upper ocean that generates a trail of cooler sea surface temperature (Twake) in their wakes. The Twake can affect TC intensity, so its prediction is important, especially in coastal regions where TCs can make landfall. Coastal Twakes are often more complex than those in the open ocean due to the influences of coastline geometry, highly variable water depth, continental runoff, and shelf processes. Using observational data since 2002, here we show a significantly stronger global mean Twake in coastal regions compared to offshore regions. Temperature stratification is the main driver of stronger coastal Twakes in the North Atlantic and east Pacific. In the northwest Pacific and north Indian Ocean, the differences between coastal and offshore Twakes are smaller due to compensation between TC forcings and ocean stratification. The north Indian Ocean is unique in the Northern Hemisphere because salinity stratification plays a major role on the spatial distribution of Twake. In the South Pacific Ocean, TC intensity and translation speed are crucial for explaining coastal–offshore Twake differences, while ocean stratification and mixed layer depth are more important for the coastal–offshore Twake differences in the south Indian Ocean. These findings suggest that coastal–offshore differences in ocean stratification need to be properly represented in models in order to capture changes in TC-induced ocean cooling as storms approach landfall. Significance Statement Landfalling tropical cyclones (TCs) often cause considerable damage in coastal regions with dense human populations. Understanding TC–ocean interaction and how it differs between coastal and offshore regions can help predict TC intensity prior to landfall. Sea surface cooling after TC passage is an important proxy for TC–ocean interaction. A global evaluation of coastal TC-induced cooling has not been conducted. Using data covering two decades, we show significantly stronger TC-induced surface cooling in coastal regions compared to offshore regions at the global scale and in all basins except the northwest Pacific and north Indian Ocean. The difference is driven mainly by upper-ocean conditions in the North Atlantic, east Pacific, and south Indian Ocean, and by TC characteristics in the South Pacific.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Crystal chemistry at high pressure

The chemistry we are taught in school, and we experience in our daily existence occurs at 1 atm. However, pressure spans an astounding 62 orders of magnitude in the Universe in going from the void of interstellar space to the crushing conditions at the center of a neutron star. The way in which pressure affects chemistry is important for Earth and planetary sciences, materials science, in understanding the extreme conditions experienced in nuclear explosions, and it may be key in addressing the future energy needs of our society. In this article we outline how the often neglected pressure variable affects chemistry, beginning from the way in which atomic energy levels are altered. This lays the foundation for understanding the unique crystal and electronic structures that emerge when matter is squeezed, as well as pressure’s effect on chemical reactivity. Finally, we give an overview of the main concepts behind conventional, or phonon-mediated, superconductivity, and describe how the pressure variable may be key in discovering and designing light-element based materials whose superconducting critical temperatures approach room temperature. Here, we discuss some of the main families of superconducting hydrides that have been predicted computationally, and the experimental successes in this exciting and rapidly developing field.

Chemical bonding↗