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DOE OSTI2025

Climate models project increasing precipitation in the US Southwest in 2024–2100

We analyzed the measured precipitation in the southwestern US and found that, from 1900 to 2024, precipitation decreased at an average rate of − 1.2 cm per year per 100 years. The most significant precipitation decreases occurred in the three-month period from February to April. At the same time, precipitation during the southwestern monsoon season (July, August, and September) remained relatively stable. The ensemble mean of all CMIP6 (Coupled Model Intercomparison Project phase 6) climate models, along with the regression model incorporating anthropogenic aerosol (AER) and Pacific Decadal Oscillation (PDO) as predictors, projects precipitation to increase from 2024 to 2100. This projected precipitation increase relies on the anticipated decrease in emissions of anthropogenic aerosols, which is associated with the transition from fossil fuel burning to renewable and nuclear energy sources.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Changing Trends in Drought Patterns over the Northeastern United States Using Multiple Large Ensemble Datasets

Since the infamous extreme drought of the 1960s, the climate of the northeastern United States (NEUS) has generally trended toward warmer and wetter conditions. Nonetheless, there is mounting evidence that short-term droughts will continue to pose a significant risk for this region. To better explore the processes governing events such as these, climate models have adopted more complex representations of the fully coupled atmosphere–land–ocean–sea ice system; however, large uncertainties in future projections still persist, with internal variability necessitating large ensembles to understand trends in both rare and high-impact extreme events such as rapidly developing droughts (a term here that includes flash droughts developing on monthly scales). In this study, seven large ensemble (LE) models are employed to answer the outstanding question: How are the frequency and character of drought in the NEUS changing under a warming climate? We find that most LE models indicate the NEUS will experience a long-term wetting trend with more “extremely wet” months, but also more frequent short-term extreme droughts. These changes are associated with increasing precipitation, atmospheric water demand, and climate variability. We also conclude that discrepant trends in precipitation and evapotranspiration variability will lead to increasing anticorrelation of these variables, which is relevant to the intensification of rapidly developing drought, particularly in the spring season. These changes are associated with an increase in evapotranspiration from plants, brought by an earlier emergence of the growing season and denser vegetation.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

A Greening Future Elevates Flash Drought Risk in Northern Mid‐to‐High Latitudes

Flash droughts have become a growing concern, as they can emerge rapidly and increase the risk of crop failure. Although past studies have investigated the meteorological drivers and future changes of flash drought, why flash drought is more frequent over humid and vegetated regions remains underexplored. This study delves further into the mechanism by which vegetation regulates flash drought and its future change using observations from multiple data sets and large ensemble simulations from three Earth system models. On an interannual timescale, both observations and simulations show robust increases in flash drought frequency and a higher flash-to-sub-seasonal drought ratio during spring or antecedent conditions with dense vegetation, supporting the important role of vegetation in flash drought occurrence, especially in the northern mid-to-high latitudes. In the latter regions, the large ensemble simulations show robust increases in flash drought (e.g., 67% and 46% increases in Eastern U.S. and North Asia in 2050–2100 relative to 1950–2000 under the high emission scenario), where the growing season is lengthening. Although greening might suggest reduced drought stress, it drives precipitation-soil moisture-evapotranspiration decoupling by increasing evapotranspiration partitioning to transpiration. As transpiration can access deep soil water through the plant root system, its increased portion can weaken the constraints of concurrent precipitation on evapotranspiration, thus accelerating soil moisture depletion under high evaporative demand, driving a slow-to-rapid drought transition. How vegetation regulates flash drought by regulating surface moisture budget is supported by observations and simulations. Although warming supports early planting, agriculture may increasingly be threatened by surging flash drought risk.

Drought↗

DOE OSTI2021

Climate impacts on global agriculture emerge earlier in new generation of climate and crop models

Potential climate-related impacts on future crop yield are a major societal concern. Previous projections of the Agricultural Model Intercomparison and Improvement Project’s Global Gridded Crop Model Intercomparison based on the Coupled Model Intercomparison Project Phase 5 identified substantial climate impacts on all major crops, but associated uncertainties were substantial. Here we report new twenty-first-century projections using ensembles of latest-generation crop and climate models. Results suggest markedly more pessimistic yield responses for maize, soybean and rice compared to the original ensemble. Mean end-of-century maize productivity is shifted from +5% to -6% (SSP126) and from +1% to -24% (SSP585)—explained by warmer climate projections and improved crop model sensitivities. In contrast, wheat shows stronger gains (+9% shifted to +18%, SSP585), linked to higher CO2 concentrations and expanded high-latitude gains. The ‘emergence’ of climate impacts consistently occurs earlier in the new projections—before 2040 for several main producing regions. While future yield estimates remain uncertain, these results suggest that major breadbasket regions will face distinct anthropogenic climatic risks sooner than previously anticipated.

Jagermeyr, Jonas↗

DOE OSTI2021

Inference of Rock Flow and Mechanical Properties from Injection-Induced Microseismic Events During Geologic CO 2 Storage

Monitoring microseismic activities during CO 2 injection into geologic formations is important for ensuring the safety of the storage operations. The resulting data provide insight into the response of the storage formation to CO 2 injection and can be used to infer the underlying rock flow and mechanical properties. In this paper, assimilation of microseismic data is performed for dynamic characterization of the storage formation by using a stochastic simulation model to forecast the microseismic response of a geologic formation during CO 2 injection. Two modeling approaches are adopted to predict the space-time distribution of the injection-induced microseismicity. The first model is based on pore pressure relaxation assumption, while the second model uses coupled flow and geomechanics simulation to establish the complex physical relation between the storage formation properties and the corresponding microseismic responses during CO 2 injection. The stochastic predictive models in each case are used in ensemble data assimilation frameworks to estimate rock properties from the observed microseismic data. Two data assimilation methods are considered: (i) a new ensemble-based stochastic point process filter (EnPPF) that can directly integrate discrete microseismic events, and (ii) a variant of ensemble smoother, known as the ensemble smoother with multiple data assimilation (ES-MDA), which requires continuous representation of microseismic events for assimilation. The two methods are successfully applied to a geologically realistic model of the Farnsworth Field in Texas, with complex geologic flow units and interacting fault systems.

42 ENGINEERING↗

DOE OSTI2022

The Application of a Genetic Algorithm to the Optimization of a Mesoscale Model for Emergency Response

Besides solving the equations of momentum, heat, and moisture transport on the model grid, mesoscale weather models must account for subgrid-scale processes that affect the resolved model variables. These are simulated with model parameterizations, which often rely on values preset by the user. Such “free” model parameters, along with others set to initialize the model, are often poorly constrained, requiring that a user select each from a range of plausible values. Finding the values to optimize any forecasting tool can be accomplished with a search algorithm, and one such process—the genetic algorithm (GA)—has become especially popular. As applied to modeling, GAs represent a Darwinian process: an ensemble of simulations is run with a different set of parameter values for each member, and the members subsequently judged to be most accurate are selected as “parents” who pass their parameters onto a new generation. At the U.S. Department of Energy’s Savannah River Site in South Carolina, we are applying a GA to the Regional Atmospheric Modeling System (RAMS) mesoscale weather model, which supplies input to a model to simulate the dispersion of an airborne contaminant as part of the site’s emergency response preparations. An ensemble of forecasts is run each day, weather data are used to “score” the individual members of the ensemble, and the parameters from the best members are used for the next day’s forecasts. As meteorological conditions change, the parameters change as well, maintaining a model configuration that is best adapted to atmospheric conditions. Significance Statement We wanted to develop a forecasting system by which a weather model is run over the Savannah River Site each day and repeatedly adjusted according to how well it performed the previous day. To run the model, a series of values (parameters) must be set to control how the model will calculate winds, temperatures, and other desired variables. Each day the model was run several times using different combinations of these parameters and later compared with observed meteorological conditions. Parameters that produced the most accurate forecasts were preferentially reused to create the forecasts for the next day. The process was tested for the summer of 2020 and exhibited lower errors than forecasts produced by the model using default values of the parameters.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Modeling single-molecule stretching experiments using statistical thermodynamics

Single-molecule stretching experiments are widely utilized within the fields of physics and chemistry to characterize the mechanics of individual bonds or molecules, as well as chemical reactions. Analytic relations describing these experiments are valuable, and these relations can be obtained through the statistical thermodynamics of idealized model systems representing the experiments. Since the specific thermodynamic ensembles manifested by the experiments affect the outcome, primarily for small molecules, the stretching device must be included in the idealized model system. Though the model for the stretched molecule might be exactly solvable, including the device in the model often prevents analytic solutions. In the limit of large or small device stiffness, the isometric or isotensional ensembles can provide effective approximations, but the device effects are missing. Here a dual set of asymptotically correct statistical thermodynamic theories are applied to develop accurate approximations for the full model system that includes both the molecule and the device. In conclusion, the asymptotic theories are first demonstrated to be accurate using the freely jointed chain model and then using molecular dynamics calculations of a single polyethylene chain.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2022

Future changes in extreme precipitation over the San Francisco Bay Area: Dependence on atmospheric river and extratropical cyclone events

Extreme precipitation poses a major challenge for local governments, including the City and County of San Francisco, California, as flooding can damage and destroy infrastructure and property. As the climate continues to warm, reliable future precipitation projections are needed to provide the best possible information to decision makers. However, future changes in the magnitude of extreme precipitation are uncertain, as current state-of-the-art global climate models are typically run at relatively coarse horizontal resolutions that require the use of convective parameterization and have difficulty simulating observed extreme rainfall rates. Here, we performed ensembles of convection-permitting regional climate model simulations to investigate how five historically impactful extreme precipitation events over the San Francisco Bay Area could change if similar events occurred in future climates. We found that changes in storm-total precipitation depend strongly on storm type. Precipitation associated with an atmospheric river (AR) accompanied by an extratropical cyclone (ETC) is projected to increase at a rate exceeding (by up to 1.5 times) the theoretical Clausius Clapeyron scaling of 6–7% per °C warming. On the other hand, future precipitation changes are weak or negative for events characterized by an AR only, despite increases in precipitable water and integrated vapor transport that are similar to those of the co-occurring AR and ETC events. The differences in the sign of future precipitation change between AR-only events and co-occurring AR and ETC events is instead linked with changes in mid-tropospheric vertical velocity. Given that the majority of observed ARs are associated with an ETC, this research has important implications for future precipitation impacts over the Bay Area, as it indicates that storm-total precipitation associated with the most common type of storm event may increase by up to 26–37% in 2100 relative to historical.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Quantum simulation of an extended Dicke model with a magnetic solid

Abstract The Dicke model describes the cooperative interaction of an ensemble of two-level atoms with a single-mode photonic field and exhibits a quantum phase transition as a function of light–matter coupling strength. Extending this model by incorporating short-range atom–atom interactions makes the problem intractable but is expected to produce new physical phenomena and phases. Here, we simulate such an extended Dicke model using a crystal of ErFeO 3 , where the role of atoms (photons) is played by Er 3+ spins (Fe 3+ magnons). Through terahertz spectroscopy and magnetocaloric effect measurements as a function of temperature and magnetic field, we demonstrated the existence of a novel atomically ordered phase in addition to the superradiant and normal phases that are expected from the standard Dicke model. Further, we elucidated the nature of the phase boundaries in the temperature–magnetic-field phase diagram, identifying both first-order and second-order phase transitions. These results lay the foundation for studying multiatomic quantum optics models using well-characterized many-body solid-state systems.

Marquez Peraca, Nicolas↗

DOE OSTI2022

Using a surrogate-assisted Bayesian framework to calibrate the runoff-generation scheme in the Energy Exascale Earth System Model (E3SM) v1

Abstract. Runoff is a critical component of the terrestrial water cycle, and Earth system models (ESMs) are essential tools to study its spatiotemporal variability. Runoff schemes in ESMs typically include many parameters so that model calibration is necessary to improve the accuracy of simulated runoff. However, runoff calibration at a global scale is challenging because of the high computational cost and the lack of reliable observational datasets. In this study, we calibrated 11 runoff relevant parameters in the Energy Exascale Earth System Model (E3SM) Land Model (ELM) using a surrogate-assisted Bayesian framework. First, the polynomial chaos expansion machinery with Bayesian compressed sensing is used to construct computationally inexpensive surrogate models for ELM-simulated runoff at 0.5∘ × 0.5∘ for 1991–2010. The error metric between the ELM simulations and the benchmark data is selected to construct the surrogates, which facilitates efficient calibration and avoids the more conventional, but challenging, construction of high-dimensional surrogates for the ELM simulated runoff. Second, the Sobol' index sensitivity analysis is performed using the surrogate models to identify the most sensitive parameters, and our results show that, in most regions, ELM-simulated runoff is strongly sensitive to 3 of the 11 uncertain parameters. Third, a Bayesian method is used to infer the optimal values of the most sensitive parameters using an observation-based global runoff dataset as the benchmark. Our results show that model performance is significantly improved with the inferred parameter values. Although the parametric uncertainty of simulated runoff is reduced after the parameter inference, it remains comparable to the multimodel ensemble uncertainty represented by the global hydrological models in ISMIP2a. Additionally, the annual global runoff trend during the simulation period is not well constrained by the inferred parameter values, suggesting the importance of including parametric uncertainty in future runoff projections.

58 GEOSCIENCES↗

DOE OSTI2025

Tropical High Cloud Feedback Relationships to Climate Sensitivity

Clouds constitute a large portion of uncertainty in predictions of equilibrium climate sensitivity (ECS). While low cloud feedbacks have been the focus of intermodel studies due to their high variability among global climate models, tropical high cloud feedbacks also exhibit considerable uncertainty. Here, we apply the cloud radiative kernel technique of Zelinka et al. to 22 models across the CMIP5 and CMIP6 ensembles to survey tropical high cloud feedbacks and analyze their relationship to ECS. We find that the net high cloud feedback and its altitude and optical depth feedback components are significantly positively correlated with ECS in the tropical mean. On the other hand, the tropical mean high cloud amount feedback is not correlated with ECS. These relationships are most pronounced outside of areas of strong climatological ascent, suggesting the importance of thin cirrus feedbacks. Finally, we explore connections between high cloud feedbacks, climate sensitivity, and mean state high cloud properties. In general, high ECS models are cloudier in the upper troposphere but have a thinner high cloud population. Furthermore, we find that having more thin cirrus in the mean state relates to more positive high cloud altitude and optical depth feedbacks, and it either amplifies or dampens the high cloud amount feedback depending on the large-scale dynamical regime (amplifying in descent and dampening in ascent). In summary, our analysis highlights the importance of tropical high cloud feedbacks for driving intermodel spread in ECS and suggests that mean state high cloud characteristics might provide a unique opportunity for observationally constraining high cloud feedbacks.

atmosphere↗

DOE OSTI2023

Urban Flood Modeling: Uncertainty Quantification and Physics‐Informed Gaussian Processes Regression Forecasting

Abstract Estimating uncertainty in flood model predictions is important for many applications, including risk assessment and flood forecasting. We focus on uncertainty in physics‐based urban flooding models. We consider the effects of the model's complexity and uncertainty in key input parameters. The effect of rainfall intensity on the uncertainty in water depth predictions is also studied. As a test study, we choose the Interconnected Channel and Pond Routing (ICPR) model of a part of the city of Minneapolis. The uncertainty in the ICPR model's predictions of the floodwater depth is quantified in terms of the ensemble variance using the multilevel Monte Carlo (MC) simulation method. Our results show that uncertainties in the studied domain are highly localized. Model simplifications, such as disregarding the groundwater flow, lead to overly confident predictions, that is, predictions that are both less accurate and uncertain than those of the more complex model. We find that for the same number of uncertain parameters, increasing the model resolution reduces uncertainty in the model predictions (and increases the MC method's computational cost). We employ the multilevel MC method to reduce the cost of estimating uncertainty in a high‐resolution ICPR model. Finally, we use the ensemble estimates of the mean and covariance of the flood depth for real‐time flood depth forecasting using the physics‐informed Gaussian process regression method. We show that even with few measurements, the proposed framework results in a more accurate forecast than that provided by the mean prediction of the ICPR model.

Kohanpur, Amir H.↗

DOE OSTI2026

HydraGNN_GFM_FineTuning4Materials v1.0

This repository enables fine-tuning of the HydraGNN Predictive GFM 2026 — an open-source ensemble of pre-trained graph foundation models for atomistic materials modeling, developed at Oak Ridge National Laboratory. The GFM 2026 is freely available and downloadable via Globus from the OLCF Data Constellation (DOI: 10.13139/OLCF/2562660). Starting from these pre-trained weights, this repository provides a complete transfer learning pipeline for adapting the GFM ensemble to domain-specific molecular and materials property prediction tasks. It includes: 1) Utilities for ensemble fine-tuning with task-specific output heads 2) Example pipelines for eight widely-used materials and molecular datasets 3) Tools for model adaptation and head configuration 4) Data preprocessing utilities for each supported dataset 5) Benchmarking and evaluation scripts

Ungerboeck, Linda↗

DOE OSTI2022

On the Rapid Calculation of Binding Affinities for Antigen and Antibody Design and Affinity Maturation Simulations

The accurate and efficient calculation of protein-protein binding affinities is an essential component in antibody and antigen design and optimization, and in computer modeling of antibody affinity maturation. Such calculations remain challenging despite advances in computer hardware and algorithms, primarily because proteins are flexible molecules, and thus, require explicit or implicit incorporation of multiple conformational states into the computational procedure. The astronomical size of the amino acid sequence space further compounds the challenge by requiring predictions to be computed within a short time so that many sequence variants can be tested. In this study, we compare three classes of methods for antibody/antigen (Ab/Ag) binding affinity calculations: (i) a method that relies on the physical separation of the Ab/Ag complex in equilibrium molecular dynamics (MD) simulations, (ii) a collection of 18 scoring functions that act on an ensemble of structures created using homology modeling software, and (iii) methods based on the molecular mechanics-generalized Born surface area (MM-GBSA) energy decomposition, in which the individual contributions of the energy terms are scaled to optimize agreement with the experiment. When applied to a set of 49 antibody mutations in two Ab/HIV gp120 complexes, all of the methods are found to have modest accuracy, with the highest Pearson correlations reaching about 0.6. In particular, the most computationally intensive method, i.e., MD simulation, did not outperform several scoring functions. The optimized energy decomposition methods provided marginally higher accuracy, but at the expense of requiring experimental data for parametrization. Within each method class, we examined the effect of the number of independent computational replicates, i.e., modeled structures or reinitialized MD simulations, on the prediction accuracy. We suggest using about ten modeled structures for scoring methods, and about five simulation replicates for MD simulations as a rule of thumb for obtaining reasonable convergence. We anticipate that our study will be a useful resource for practitioners working to incorporate binding affinity calculations within their protein design and optimization process.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

AI Improves the Accuracy, Reliability, and Economic Value of Continental‐Scale Flood Predictions

Accurate flood early warnings are critical to minimize damage and loss of life. Current large‐scale operational forecasting systems, however, have limited accuracy, description of uncertainty, and computational efficiency. While Artificial intelligence (AI) can address these limitations in principle, the accuracy and reliability of AI forecasts have thus far proven insufficient. Here we present a novel hybrid framework that integrates AI‐based machinery termed Errorcastnet (ECN) with the National Water Model (NWM) to showcase the potential of ensemble AI flood forecasts over the contiguous U.S. ECN boosts prediction accuracy four‐ to six‐fold across lead times of 1–10 days, while providing uncertainty quantification. It also outperforms Google's state‐of‐the‐art global AI model. ECN‐based forecasts offer superior economic value (up to four‐fold) for decision‐making as compared to those from NWM alone. ECN performs well in varied ecoregions, physiography, and land management conditions. The framework is computationally efficient, enabling national‐scale ensemble forecasts in minutes.

artificial intelligence↗

DOE OSTI2023

Modeling the Water Systems of the Western US to Support Climate‐Resilient Electricity System Planning

Abstract Electricity and water systems in the Western US (WUS) are closely connected, with hydropower comprising 20% of total annual WUS generation, and electricity related to water comprising about 7% of total WUS electricity use. Because of these interdependencies, the threat of climate change to WUS resources will likely have compounding electricity impacts on the Western Interconnect grid. This study describes a WUS‐wide water system model with a particular emphasis on estimating climate impacts on hydropower generation and water‐related electricity use, which can be linked with a grid expansion model to support climate‐resilient electricity planning. The water system model combines climatically‐driven physical hydrology and management of both water supply and demand allocation, and is applied to an ensemble of 15 climate scenarios out to 2050. Model results show decreasing streamflow in key basins of the WUS under most scenarios. Annual water‐related electricity use increases up to 4%, and by up to 6% during the summer months, driven by growing agricultural demands met increasingly through a shift toward energy‐intensive groundwater to replace declining surface water. Total annual hydropower generation changes by +5% to −20% by mid‐century but declines in most scenarios, with decreases in summer generation by up to nearly −30%. Water‐related electricity use increases tend to coincide with hydropower generation declines, annually and seasonally, demonstrating the importance of concurrently evaluating the climate signal on both water‐for‐energy and energy‐for‐water to inform planning for grid reliability and decarbonization goals.

13 HYDRO ENERGY↗

DOE OSTI2025

Implementation of stacked ensemble machine learning for the detection of surrogate plutonium contamination in soil via LIBS

Supervised machine learning methods have demonstrated increased utility for the quantification of lanthanide and actinide elements in atomic spectroscopy applications. This study implements laser-induced breakdown spectroscopy (LIBS) for the identification of plutonium surrogate material (CeO 2 ) in soil matrices by training supervised machine learning methods on the recorded spectral data. A bagged ensemble using Random Forest yields the highest sensitivity predictions with a detection limit of 0.015 wt.% CeO 2 . However, high precision in Ce content prediction required the use of a stacked ensemble regression, which provided the superlative Ce quantification model with an error of 0.107% and a detection limit of 0.022 wt.%. Furthermore, the high performance of the stacked ensemble demonstrates its potential to enhance the accuracy and sensitivity of nuclear contaminant detection using field-deployable spectroscopic analyzers in real-world scenarios.

47 OTHER INSTRUMENTATION↗

DOE OSTI2024

Mapping the global distribution of C 4 vegetation using observations and optimality theory

Plants with the C 4 photosynthesis pathway typically respond to climate change differently from more common C 3 -type plants, due to their distinct anatomical and biochemical characteristics. These different responses are expected to drive changes in global C 4 and C 3 vegetation distributions. However, current C 4 vegetation distribution models may not predict this response as they do not capture multiple interacting factors and often lack observational constraints. Here, we used global observations of plant photosynthetic pathways, satellite remote sensing, and photosynthetic optimality theory to produce an observation-constrained global map of C 4 vegetation. We find that global C 4 vegetation coverage decreased from 17.7% to 17.1% of the land surface during 2001 to 2019. This was the net result of a reduction in C 4 natural grass cover due to elevated CO 2 favoring C 3 -type photosynthesis, and an increase in C 4 crop cover, mainly from corn (maize) expansion. Using an emergent constraint approach, we estimated that C 4 vegetation contributed 19.5% of global photosynthetic carbon assimilation, a value within the range of previous estimates (18–23%) but higher than the ensemble mean of dynamic global vegetation models (14 ± 13%; mean ± one standard deviation). Our study sheds insight on the critical and underappreciated role of C 4 plants in the contemporary global carbon cycle.

54 ENVIRONMENTAL SCIENCES↗