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DOE OSTI2026

Renormalized quark masses using gradient flow

We propose a new and simple method for determining the renormalized quark masses from lattice simulations. Renormalized quark masses are an important input to many phenomenological applications, including searching and modeling physics beyond the Standard Model. The nonperturbative renormalization is performed using gradient flow combined with the short-flow-time expansion that is improved by renormalization group (RG) running to match to the $\overline{MS}$ scheme. Implementing the RG running perturbatively, we demonstrate this method works reliably at least up to the charm-quark mass and exhibits an easily attainable “windowing condition.” Using RBC/UKQCD’s (2+1)-flavor Shamir domain-wall fermion ensembles with Iwasaki gauge action, we find 𝑚 $\overline{MS}$ 𝑠⁡ (𝜇 = 2 GeV) = 89⁢(3) MeV and 𝑚 $\overline{MS}$ 𝑐 ⁡(𝜇 = 3 GeV) = 972⁢(16) MeV. These results predict the scale-independent ratio 𝑚 𝑐 /𝑚 𝑠 = 12.1⁢(4). Generalization to other observables is possible, providing an efficient approach to determine nonperturbatively renormalized fermionic observables like form factors or bag parameters from lattice simulations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

flat10MIP: an emissions-driven experiment to diagnose the climate response to positive, zero and negative CO2 emissions

Abstract. The proportionality between global mean temperature and cumulative emissions of CO2 predicted in Earth system models (ESMs) is the foundation of carbon budgeting frameworks. Deviations from this behavior could impact estimates of required net-zero timings and negative emissions requirements to meet the Paris Agreement climate targets. However, existing ESM diagnostic experiments do not allow for direct estimation of these deviations as a function of defined emissions pathways. Here, we perform a set of climate model diagnostic experiments for the assessment of transient climate response to cumulative CO2 emissions (TCRE), the Zero Emissions Commitment (ZEC), and climate reversibility metrics in an emissions-driven framework. The emissions-driven experiments provide consistent independent variables simplifying simulation, analysis and interpretation, with emissions rates more comparable to recent levels than existing protocols using model-specific compatible emissions from the CMIP DECK 1pctCO2 experiment, where emissions rates tend to increase during the experiment, such that at the time of CO2 doubling in year 70, emissions are much greater than present-day values. A base experiment, “esm-flat10”, has constant emissions of CO2 of 10 GtC per year (near-present-day values), and initial results show that the TCRE estimated in this experiment is about 0.1 K less than that obtained using 1pctCO2. A subset of ESMs exhibit land carbon sinks that saturate during this experiment. A branch experiment, esm-flat10-zec, illustrates that both positive and negative ZEC effects are less pronounced under esm-flat10 than under 1pctCO2 – the magnitude of ZEC50 in ESMs is, on average, reduced by 30 % compared with 1pctCO2 branch experiments. A final experiment, esm-flat10-cdr, assesses climate reversibility under negative emissions, where we find that peak warming may occur before or after net zero and that the asymmetry in temperature at a given level of cumulative emissions between the positive and negative emissions phases is well described by ZEC in most models. Further, we find that existing probabilistic simple climate model (SCM) ensembles tend to overestimate temperature reversibility compared with ESMs, highlighting the need for additional constraints. We propose a set of climate diagnostic indicators to quantify various aspects of climate reversibility. These experiments were suggested as potential candidates in CMIP7 and have since been adopted as “fast track” simulations.

Sanderson, Benjamin M↗

DOE OSTI2026

Vegetation responses to air dryness amplify future land surface warming

Temperature exerts a first-order control on vegetation photosynthesis and transpiration. Yet most studies investigating temperature impacts on plants rely on near-surface air temperature, rather than canopy temperature—the temperature plants actually experience. Because canopy temperature directly regulates ecosystem function, it provides a more accurate measure of vegetation–climate interactions. Combining Earth System Model (ESM) simulations and satellite observations in a dual emergent constraint, here we show that canopy temperature is projected to increase substantially more than air temperature (~0.11-degrees more or a 16% increase in their difference) over the 21st century. The ESM ensemble median fails to capture these stronger increases in the majority of vegetated regions. We find that the largest projected increases in the difference between canopy and air temperature are predicted to occur in regions where elevating moisture stress—particularly rising vapor pressure deficit—increasingly constrains vegetation growth and transpiration. This implies that future warming will impose stronger constraints on plant function than currently estimated. Relying on air temperature alone will therefore lead to systematic underestimation of temperature effects on photosynthesis, vegetation growth, and the land carbon sink. Accurate representation of canopy temperature in ESMs is thus essential to improve projections of ecosystem responses and feedbacks to climate change.

Green, Julia K↗

DOE OSTI2025

Upper bounds for 21st-century surface air temperatures in the Western United States

The last decade has seen a large number of severe heatwaves that were unprecedented in the observational record, highlighting challenges associated with observationally-based statistical quantification of the likelihood and magnitude of future extreme temperatures. An alternative to such probabilistic assessments is identification of upper bounds that quantify the hottest surface air temperatures that can possibly be achieved by the end of the 21st century. Theory, simulations, and observational analyses support the existence of a finite upper bound for surface air temperature; however, estimates for future upper-bound values that are realistic and usable for planning remain unavailable. Here, we combine atmospheric theory with large ensembles of dynamically downscaled projections to estimate historical and end-of-century upper bounds for surface air temperatures. A number of physical mechanisms can influence upper bounds, and at the end of the 21st century, estimates based on mechanisms that yield more moderate upper-bounds produce values around 60∘C for much of the Western United States and in excess of 80∘C for the hottest parts of the domain. Even cooler high-altitude locations have end-of-century upper bounds over 50∘C. Although these upper-bound estimates might seem implausibly large, increases in the upper bounds over the 21st century are similar to increases in dynamically downscaled peak surface temperatures after adjusting those downscaled temperatures to eliminate the possibly biased model trends in surface specific humidity. While upper bound estimates are high relative to historical observations, they nonetheless suggest that heatwave intensity risk is bounded, with uncertainty dominated by projections of surface and upper-level humidity.

Risser, Mark D↗

DOE OSTI2026

Forecasting generative amplification

Generative networks are perfect tools to enhance the speed and precision of LHC simulations. Especially when generating events beyond the size of the training dataset, it is important to understand their statistical precision. We present two complementary methods to estimate the amplification factor without large holdout datasets. Averaging amplification uses Bayesian networks or ensembling to estimate amplification from the precision of integrals over given phase-space volumes. Differential amplification uses hypothesis testing to quantify amplification without any resolution loss. Applied to state-of-the-art event generators, both methods indicate that amplification is already possible in specific regions of phase space.

Bahl, Henning [Heidelberg Univ. (Germany)] (ORCID:↗

DOE OSTI2026

Extracting $B_s\to D_s^*\ellν_\ell$ form factors

Semileptonic $B_{(s)}$ decays are of great phenomenological interest because they allow to determine e.g. CKM matrix elements or test lepton flavor universality. Taking advantage of already existing lattice data, we demonstrate the analysis steps to extract the four form factors describing exclusive semileptonic $B_s\to D_s^*\ellν_\ell$ decays using the narrow width approximation. Our data are based on RBC/UKQCD's set of 2+1 flavor gauge field ensembles with Shamir domain-wall fermion and Iwasaki gauge field action featuring inverse lattice spacings of $a^{-1}=$1.785, 2.383, and 2.785 GeV as well as pion masses between 268 and 433 MeV. Light, strange and charm quarks are simulated using domain-wall fermions, whereas bottom quarks are generated with the relativistic heavy quark (RHQ) action.

Boushmelev, Anastasia [Siegen U.] (ORCID:000000033↗

DOE OSTI2025

Enhanced Convective Microphysics Scheme and Its Impacts on Mean Climate in E3SM

Abstract To improve the representation of microphysical processes in convective clouds and their interaction with aerosol and stratiform clouds, a two‐moment convective microphysics parameterization (CMP) scheme developed by Song and Zhang (2011, https://doi.org/10.1029/2010jd014833 ) is upgraded and implemented in E3SM. The new developments include: (a) implementing a parameterization for graupel to enhance the representation of ice‐phase microphysical processes; (b) representing the impact of spatial inhomogeneity of cloud droplets in cumulus ensembles on autoconversion and accretion processes to improve the representation of warm‐rain microphysical processes; (c) implementing a comprehensive Bergeron process parameterization to better represent mixed‐phase microphysical processes; and (d) representing the interactions between ice‐phase microphysics and cloud thermodynamics. Simulations show that the cloud microphysical properties simulated by the CMP are generally in good agreement with observations. It reasonably simulates the changes in droplets effective radius related to precipitation formation in convective clouds, as identified from satellite observations. It also successfully simulates the contrast in these processes between maritime and continental clouds, demonstrating its capability to simulate the impact of aerosols on convection. Analyses of the impact of CMP on climate mean state simulation demonstrate that the CMP slightly improves the simulations of precipitation, cloud macrophysical properties, longwave cloud radiative forcing, zonal wind, and temperature. However, a degradation in shortwave cloud radiative forcing occurs.

GCM↗

DOE OSTI2025

Supernova pointing capabilities of DUNE

The determination of the direction of a stellar core collapse via its neutrino emission is crucial for the identification of the progenitor for a multimessenger follow-up. A highly effective method of reconstructing supernova directions within the Deep Underground Neutrino Experiment (DUNE) is introduced. The supernova neutrino pointing resolution is studied by simulating and reconstructing electron-neutrino charged-current absorption on 40 Ar and elastic scattering of neutrinos on electrons. Procedures to reconstruct individual interactions, including a newly developed technique called “brems flipping,” as well as the burst direction from an ensemble of interactions are described. Performance of the burst direction reconstruction is evaluated for supernovae happening at a distance of 10 kpc for a specific supernova burst flux model. The pointing resolution is found to be 3.4 degrees at 68% coverage for a perfect interaction-channel classification and a fiducial mass of 40 kton, and 6.6 degrees for a 10 kton fiducial mass respectively. Assuming a 4% rate of charged-current interactions being misidentified as elastic scattering, DUNE’s burst pointing resolution is found to be 4.3 degrees (8.7 degrees) at 68% coverage.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2025

Supernova pointing capabilities of DUNE

The determination of the direction of a stellar core collapse via its neutrino emission is crucial for the identification of the progenitor for a multimessenger follow-up. A highly effective method of reconstructing supernova directions within the Deep Underground Neutrino Experiment (DUNE) is introduced. The supernova neutrino pointing resolution is studied by simulating and reconstructing electron-neutrino charged-current absorption on Ar 40 and elastic scattering of neutrinos on electrons. Procedures to reconstruct individual interactions, including a newly developed technique called “brems flipping,” as well as the burst direction from an ensemble of interactions are described. Performance of the burst direction reconstruction is evaluated for supernovae happening at a distance of 10 kpc for a specific supernova burst flux model. The pointing resolution is found to be 3.4 degrees at 68% coverage for a perfect interaction-channel classification and a fiducial mass of 40 kton, and 6.6 degrees for a 10 kton fiducial mass respectively. Assuming a 4% rate of charged-current interactions being misidentified as elastic scattering, DUNE’s burst pointing resolution is found to be 4.3 degrees (8.7 degrees) at 68% coverage.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2024

Evolution of highly multimodal Rayleigh–Taylor instabilities

Rayleigh–Taylor (RT) instabilities are important fluid instabilities that arise in inertial confinement fusion (ICF) capsule implosions, and many other contexts. Multi-mode coupling is observed in experiments and plays a substantial role in material mix from RT instabilities. In this work, we study the evolution of highly multimodal perturbations (power law distribution) that approximate those found at manufactured material interfaces. We use simulations of over 2000 different perturbations in the LANL code xRAGE to identify distinct phases in the processes of bubble growth and bubble merger which can be visualized in a 2D phase portrait with clear regimes of mode growth and decay. Our results show that the dynamic evolution of the instability strongly depends on the mode of the perturbations and mode interactions. The merger process accelerates bubble growth. A non-Markovian region and a transition of the instability from: (1) initial exponential growth to (2) linear growth and to (3) quadratic growth and asymptotic behavior, are clearly captured in the phase space. We have developed a quantitative model of bubble growth that reproduces the dynamic behavior of ensembles of perturbations. Implications for ICF capsules designed for robustness against instabilities are discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Unfolding of the Villin Headpiece Domain: Revealing Structural Heterogeneity with Time‐Resolved X‐Ray Solution Scattering and Markov State Modeling

Understanding protein folding pathways is crucial to deciphering the principles of protein structure and function. Here, the unfolding dynamics of the 35‐residue villin headpiece (HP35) and a norleucine‐substituted variant (2F4K) using a combination of experimental and computational techniques is investigated. Time‐resolved X‐ray solution scattering coupled with equilibrium molecular dynamics simulations and Markov state modeling reveals distinct unfolding mechanisms between the two variants: HP35 and 2F4K. Specifically, HP35 exhibits a two‐state unfolding process, whereas an intermediate state is identified for the 2F4K mutant. A Markov state model constructed from simulations is used to map atomic‐level transitions to experimental observations, providing insights into the role of sequence variations in modulating folding pathways. The findings underscore the importance of integrating experimental and computational approaches to unravel protein unfolding mechanisms between heterogenous structural ensembles.

Nijhawan, Adam K. [Department of Chemistry Northwe↗

DOE OSTI2025

Towards robust surrogate models: Benchmarking machine learning approaches to expediting phase field simulations of brittle fracture

Data-driven approaches have the potential to make modeling complex, nonlinear physical phenomena significantly more computationally tractable. For example, computational modeling of fracture is a core challenge where machine learning techniques have the potential to provide a much needed speedup that would enable progress in areas such as multi-scale modeling and uncertainty quantification. Currently, phase field modeling (PFM) of fracture is one such approach that offers a convenient variational formulation to model crack nucleation, branching and propagation. To date, machine learning techniques have shown promise in approximating PFM simulations. While standard fracture benchmarks represent realistic scenarios frequently observed in practice, they typically do not provide sufficiently challenging tests for data-driven methods. Here, to address this gap, we introduce a challenging dataset based on PFM simulations designed to benchmark and advance ML methods for fracture modeling. This dataset includes three energy decomposition methods, two boundary conditions, and 1000 random initial crack configurations for a total of 6000 simulations. Each sample contains 100 time steps capturing the temporal evolution of the crack field. Alongside this dataset, we also implement and evaluate Physics Informed Neural Networks (PINN), Fourier Neural Operators (FNO), and UNet models as baselines, and explore the impact of ensembling strategies on prediction accuracy. With this combination of our dataset and baseline models drawn from the literature we aim to provide a standardized and challenging benchmark for evaluating machine learning approaches to solid mechanics. Our results highlight both the promise and limitations of popular current models, and demonstrate the utility of this dataset as a testbed for advancing machine learning in fracture mechanics research.

Benchmark dataset↗

DOE OSTI2026

Evaluation of a high-resolution regional climate simulation for surface and hub-height wind climatology over North America

Assessing the availability of key wind resources requires augmenting observations to support the implementation of wind energy infrastructure. However, observations are limited, necessitating the development of high-resolution, long-term gridded datasets. This study presents a robust, dynamically downscaled climatological dataset, offering 20 years of hourly wind data at a 4 km spatial resolution across North America, and evaluates its performance against observations, including meteorological towers and automated surface-observing system (ASOS) stations, as well as coarse-resolution reanalysis data (the European Centre for Medium-Range Weather Forecasts (ECMWF) reanalysis version 5 (ERA5)). Results demonstrate that the downscaled high-resolution wind data outperform ERA5 in regions of complex terrain and coastal areas, with improved overlap coefficients for wind data distributions and reduced root mean square errors (RMSEs) for hub-height and near-surface diurnal wind patterns. The downscaled simulation also captures the synoptic drivers of seasonal wind direction patterns reasonably well, indicated by high wind rose similarity indices. This study also provides an analysis of interannual variability, utilizing the dataset's full 20-year period, and model uncertainty, generated by varying model initial conditions and physics parameterizations across 1-year ensemble members, which are key considerations for wind resource assessment in wind farm development.

17 WIND ENERGY↗

DOE OSTI2024

Autocalibration of the E3SM Version 2 Atmosphere Model Using a PCA-Based Surrogate for Spatial Fields

Global Climate Model tuning (calibration) is a tedious and time-consuming process, with high-dimensional input and output fields. Experts typically tune by iteratively running climate simulations with hand-picked values of tuning parameters. Many, in both the statistical and climate literature, have proposed alternative calibration methods, but most are impractical or difficult to implement. We present a practical, robust, and rigorous calibration approach on the atmosphere-only model of the Department of Energy's Energy Exascale Earth System Model (E3SM) version 2. Our approach can be summarized into two main parts: (a) the training of a surrogate that predicts E3SM output in a fraction of the time compared to running E3SM, and (b) gradient-based parameter optimization. To train the surrogate, we generate a set of designed ensemble runs that span our input parameter space and use polynomial chaos expansions on a reduced output space to fit the E3SM output. We use this surrogate in an optimization scheme to identify values of the input parameters for which our model best matches gridded spatial fields of climate observations. To validate our choice of parameters, we run E3SMv2 with the optimal parameter values and compare prediction results to expertly-tuned simulations across 45 different output fields. This flexible, robust, and automated approach is straightforward to implement, and we demonstrate that the resulting model output matches present day climate observations as well or better than the corresponding output from expert tuned parameter values, while considering high-dimensional output and operating in a fraction of the time.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Continuous recoil-driven lasing and cavity frequency pinning with laser-cooled atoms

Abstract Laser-cooled gases of atoms interacting with the field of an optical cavity are a versatile tool for quantum sensing and the simulation of quantum systems. These systems can exhibit phenomena such as self-organization phase transitions, lasing mechanisms, squeezed states and protection of quantum coherence. However, investigations of these phenomena typically occur in a discontinuous manner due to the need to reload atomic ensembles. Here we demonstrate hours-long continuous lasing from laser-cooled 88 Sr atoms loaded into a ring cavity. The required inversion to produce lasing arises from inversion in the atomic-momentum degrees of freedom, which is linked to the self-organization phase transitions and collective atomic recoil lasing observed previously only in a cyclic fashion. We find that over a broad parameter range, the sensitivity of the lasing frequency to changes in cavity frequency is significantly reduced due to an atomic loss mechanism, suggesting a potential approach for mitigating low-frequency cavity noise. Our findings open opportunities for continuous cavity quantum electrodynamics experiments and robust and continuous super-radiant lasers.

Schäfer, Vera M. (ORCID:0000000210003737)↗

DOE OSTI2025

Simultaneous inference of equation of state parameters and unknown data errors with uncertainty quantification via hierarchical Bayesian posterior maximization

Equations of state (EOSs) are a key component in running hydrodynamic simulations as they relate the thermodynamic states for the material. The Davis reactants EOS is commonly used for modeling high explosives (HEs), and the EOS model parameters are calibrated using material specific data. The calibrations are often performed with uncertainty quantification via Bayesian inference to account for uncertainty in the data and generate ensembles of likely parameters. However, there are relatively few HE data sets to use for calibration and many are historical and lack error information. In this work, we simultaneously calibrate the Davis reactants EOS model parameters and unknown data error terms for the high explosive PBX 9501. To quantify the uncertainty in the models and the data, we use a Bayesian framework for the calibration and compute the hierarchical Bayesian posterior distribution with both a posteriori maximization approach and Markov Chain Monte Carlo. In general, we find that, given our assumptions, the two approaches result in similar calibrated parameters, posterior covariance matrices, and insights about the parameters but that the posterior maximization requires far less computational resources.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Derivation of A Representative Elementary Volume (REV) for Upscaled Two-Phase Flow in Porous Media

Relative permeability plays an important role in the upscaling of multiphase flow in porous media from the pore scale to the Darcy scale. The entire concept of relative permeability is contingent on the existence of a representative elementary volume (REV). As we move to smaller samples to measure relative permeability, such as with digital core analysis, the concept of a classical REV has become increasingly unlikely when using the conventional approach to defining a representative volume. The “‘conventional”’ understanding of an REV is that a large enough volume must be considered such that spatial variability averages out. In digital rock methods, such as pore-scale simulations based on micro-computed tomography (CT) images, the domain size is typically 2 to 4 mm. This is approximately the length scale of a single-phase flow REV using the classic REV approach. However, the single-phase perspective does not consider the complex dynamics and fluctuations often observed in multiphase flow systems, even at centimeter-scale experiments and/or simulations. A fundamental question is, therefore, whether the domain size commonly used in digital rock simulations can provide a consistent energy budget such that the concept of relative permeability exists. Based on first principles, relative permeability accounts for the rate of energy dissipated in a stationary process. If the dynamics are fluctuating, the energy dissipated can vary but will average out over a long enough timescale. The key to determining the validity of the relative permeability is the timescale of the measurement, not the spatial scale. The conventional REV theory assumes that spatial, temporal, and ensemble averages are equivalent in an ergodic system, but it does not provide a way to test this assumption. We provide a formal way to identify the timescale where the relative permeability accurately captures energy dissipation as a way to validate relative permeability measurements and quantitatively assess their accuracy. This result will be tested for a practical SCAL test, determining how long a flow experiment needs to be run to accurately characterize the rate of energy dissipation by the flow. The outcome will be a best practice guide for the determination of relative permeability from core-scale experiments and/or digital core simulations that ensure the energy budget is fully accounted for in the relative permeability coefficient.

Mcclure, James [Virginia Tech, Blacksburg]↗

DOE OSTI2026

Stochastic equilibrium Raman spectroscopy (STERS)

In this manuscript, we propose a new method for cavity- and surface-enhanced Raman spectroscopy (SERS) with improved temporal resolution in the measurement of stochastic Raman spectral fluctuations. Our approach combines Fourier spectroscopy and photon correlation to decouple the integration time from the temporal resolution. Using statistical optics Monte Carlo simulations, we establish the relationship between time resolution and Raman signal strength, revealing that typical Raman spectral fluctuations, commensurate with molecular conformational dynamics, can theoretically be resolved on micro- to millisecond timescales. The method can further extract average single-molecule dynamics from small sub-ensembles, thereby potentially mitigating challenges in achieving strictly single-molecule isolation on SERS substrates.

Cobb-Bruno, Colburn [University of California, Ber↗