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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Sensitivity of Anthropogenic Cloud Droplet Number Change to Preindustrial Emission Inventories and Physics Parameterizations

Understanding the preindustrial (PI) to present-day (PD) change in cloud droplet number concentration (ΔNd) is important to constrain the anthropogenic influence on clouds and aid future model projections. Perturbed parameter ensemble simulations of PI and PD conditions in the Energy Exascale Earth System Model (E3SMv3) reveal two locations with consistent negative ΔNd signal across parameter space–the Southeastern US and the United Kingdom–despite a trend of positive ΔNd globally from increased fossil fuel consumption. These negative ΔNd signals are driven by higher anthropogenic biofuel emissions in the PI. By varying the PI aerosol mass and/or number emissions across these data sets' uncertainty ranges, we can change the magnitude and sign of ΔNd and the effective radiative forcing from aerosol-cloud interactions (ERFaci) regionally and globally, with near-zero ΔNd leading to near-zero ERFaci. These results highlight the need to constrain PI emission uncertainty to better understand Earth system responses to aerosol-cloud interactions.

Brown, Hunter Y. [University of Wyoming, Laramie, ↗
DOE OSTI2025

Early events in G-quadruplex folding captured by time-resolved small-angle X-ray scattering

Abstract Time-resolved small-angle X-ray experiments are reported here that capture and quantify a previously unknown rapid collapse of the unfolded oligonucleotide as an early step in the folding of hybrid 1 and hybrid 2 telomeric G-quadruplex structures. The rapid collapse, initiated by a pH jump, is characterized by an exponential decrease in the radius of gyration from 24.3 to 12.6 Å. The collapse is monophasic and is complete in <600 ms. Additional hand-mixing pH-jump kinetic studies show that slower kinetic steps follow the collapse. The folded and unfolded states at equilibrium were further characterized by SAXS studies and other biophysical tools, showing that G4 unfolding was complete at alkaline pH, but not in LiCl solution as is often claimed. The SAXS Ensemble Optimization Method analysis reveals models of the unfolded state as a dynamic ensemble of flexible oligonucleotide chains with a variety of transient hairpin structures. These results suggest a G4 folding pathway in which a rapid collapse, analogous to molten globule formation seen in proteins, is followed by a confined conformational search within the collapsed particle to form the native contacts ultimately found in the stable folded form.

Biochemistry & Molecular Biology↗
DOE OSTI2021

Modeling geogenic and atmospheric nitrogen through the East River Watershed, Colorado Rocky Mountains

There is a growing understanding of the role that bedrock weathering can play as a source of nitrogen (N) to soils, groundwater and river systems. The significance is particularly apparent in mountainous environments where weathering fluxes can be large. However, our understanding of the relative contributions of rock-derived, or geogenic, N to the total N supply of mountainous watersheds remains poorly understood. In this study, we develop the High-Altitude Nitrogen Suite of Models (HAN-SoMo), a watershed-scale ensemble of process-based models to quantify the relative sources, transformations, and sinks of geogenic and atmospheric N through a mountain watershed. Our study is based in the East River Watershed (ERW) in the Upper Colorado River Basin. The East River is a near-pristine headwater watershed underlain primarily by an N-rich Mancos Shale bedrock, enabling the timing and magnitude of geogenic and atmospheric contributions to watershed scale dissolved N-exports to be quantified. Several calibration scenarios were developed to explore equifinality using >1600 N concentration measurements from streams, groundwater, and vadose zone samples collected over the course of four years across the watershed. When accounting for recycling of N through plant litter turnover, rock weathering accounts for approximately 12% of the annual dissolved N sources to the watershed in the most probable calibration scenario (0–31% in other scenarios), and 21% (0–44% in other scenarios) when considering only “new” N sources (i.e. geogenic and atmospheric). On an annual scale, instream dissolved N elimination, plant turnover (including cattle grazing) and atmospheric deposition are the most important controls on N cycling.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Nitrate, ammonium, and DON mass time series output for East River stream, vadose zone and groundwater subwatersheds from HAN-SoMo model

There is a growing understanding of the role that bedrock weathering can play as a source of nitrogen (N) to soils, groundwater and river systems. The significance is particularly apparent in mountainous environments where weathering fluxes can be large. However, our understanding of the relative contributions of rock-derived, or geogenic, N to the total N supply of mountainous watersheds remains poorly understood. This dataset contains model output from the High-Altitude Nitrogen Suite of Models (HAN-SoMo), a watershed-scale ensemble of process-based models to quantify the relative sources, transformations, and sinks of geogenic and atmospheric N through a mountain watershed. Our study is based in the East River Watershed (ERW) in the Upper Colorado River Basin. The East River is a near-pristine headwater watershed underlain primarily by an N-rich Mancos Shale bedrock, enabling the timing and magnitude of geogenic and atmospheric contributions to watershed scale dissolved N-exports to be quantified. Six calibration scenarios were developed to explore equifinality using >1600 N concentration measurements from streams, groundwater, and vadose zone samples collected over the course of four years across the watershed, from 2014-2018. The files in this dataset are named according to which calibration scenario they represent (1, 2, 3, NM1, NM2, and NC), and include daily time series model output of nitrate, ammonium and dissolved organic nitrogen concentrations for all six calibration scenarios described in Maavara et al., 2021, "Modeling geogenic and atmospheric nitrogen through the East River Watershed, Colorado Rocky Mountains," PLOS One (in press), for the stream, vadose zone, and groundwater in the five discretized subwatersheds: Rustlers Gulch, Copper Creek, East above Quigley (EAQ), the Middle East River (ME), and Lower Triangle (LT) from Gothic to the Pumphouse. The READ_ME.txt file includes details on units and naming conventions in each of these files. Model files are in .mat format, to be opened in MATLAB.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Evaluating uncertainty in aerosol forcing of tropical precipitation shifts

Abstract. An observed southward shift in tropical rainfall over land between 1950 and 1985, followed by a weaker recovery post-1985, has been attributed to anthropogenic aerosol radiative forcing and cooling of the Northern Hemisphere relative to the Southern Hemisphere. We might therefore expect models that have a strong historic hemispheric contrast in aerosol forcing to simulate a further northward tropical rainfall shift in the near-term future when anthropogenic aerosol emission reductions will predominantly warm the Northern Hemisphere. We investigate this paradigm using a perturbed parameter ensemble (PPE) of transient coupled ocean–atmosphere climate simulations that span a range of aerosol radiative forcing comparable to multi-model studies. In the 20th century, in our single-model ensemble, we find no relationship between the magnitude of pre-industrial to 1975 inter-hemispheric anthropogenic aerosol radiative forcing and tropical precipitation shifts. Instead, tropical precipitation shifts are associated with major volcanic eruptions and are strongly affected by internal variability. However, we do find a relationship between the magnitude of pre-industrial to 2005 inter-hemispheric anthropogenic aerosol radiative forcing and future tropical precipitation shifts over 2006 to 2060 under scenario RCP8.5. Our results suggest that projections of tropical precipitation shifts will be improved by reducing aerosol radiative forcing uncertainty, but predictive gains may be offset by temporary shifts in tropical precipitation caused by future major volcanic eruptions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Adaptive Ensemble Refinement of Protein Structures in High Resolution Electron Microscopy Density Maps with Radical Augmented Molecular Dynamics Flexible Fitting

Recent advances in cryo-electron microscopy (cryo-EM) have enabled modeling macromolecular complexes that are essential components of the cellular machinery. The density maps derived from cryo-EM experiments are often integrated with manual, knowledge or artificial intelligence driven, and physics-guided computational methods to build, fit, and refine molecular structures. Going beyond a single stationary- structure determination scheme, it is becoming more common to interpret the experimental data with an ensemble of models, which contributes to an average observation. Hence, there is a need to decide on the quality of an ensemble of protein structures on-the-fly, while refining them against the density maps. Here, we introduce such an adaptive decision making scheme during the molecular dynamics flexible fitting (MDFF) of biomolecules. Using RADICAL-Cybertools, and the new RADICAL augmented MDFF implementation (R-MDFF) is examined in high-performance computing environments for refinement of two protein systems, Adenylate Kinase and Carbon Monoxide Dehydrogenase. For the test cases, use of multiple replicas in flexible fitting with adaptive decision making in R-MDFF improves the overall correlation to the density by 40% relative to the refinements of the brute-force MDFF. The improvements are particularly significant at high, 2 - 3 Å, map resolutions. More importantly, the ensemble model captures key features of biologically relevant molecular dynamics that is inaccessible to a single-model interpretation. Finally, the pipeline is applicable to systems of growing sizes, which is demonstrated using ensemble refinement of capsid proteins from Chimpanzee adenovirus. The overhead for decision making remaining low and robust to computing environments. The software is publicly available on GitHub and includes a short user guide to install the R-MDFF on different computing environments, from local Linux based workstations to High Performance Computing (HPC) environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

GenAI4UQ: A software for forward and inverse uncertainty quantification using conditional generative AI

We introduce GenAI4UQ, a software package for forward and inverse uncertainty quantification in model calibration, parameter estimation, and ensemble forecasting. GenAI4UQ leverages a generative AI-based conditional modeling framework to address limitations of traditional inverse modeling techniques, such as Markov Chain Monte Carlo (MCMC) methods. By replacing computationally intensive iterative processes with a direct, learned mapping, GenAI4UQ enables efficient calibration of input parameters and generation of predictions directly from observations. The software supports rapid ensemble forecasting with robust uncertainty quantification while maintaining computational and storage efficiency. Built-in auto-tuning of hyperparameters simplifies model training, ensuring accessibility for users with varying expertise. Its versatile conditional generative framework is applicable across diverse scientific domains. While GenAI4UQ offers significant advantages in flexibility and efficiency, users should interpret its uncertainty estimates with caution in data-sparse scenarios, as the model may overestimate uncertainty—an effect common to all surrogate-based approaches including MCMC with surrogate models. Despite this, GenAI4UQ transforms inverse modeling by providing a fast, reliable, and user-friendly solution. It empowers researchers and practitioners to quickly estimate parameter distributions and generate model predictions for new observations, facilitating efficient decision-making and advancing the state of uncertainty quantification in computational modeling.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Trajectory Ensemble Methods Provide Single-Molecule Statistics for Quantum Dynamical Systems

The emergence of experiments capable of probing quantum dynamics at the single-molecule level requires the development of new theoretical tools capable of simulating and analyzing these dynamics beyond an ensemble-averaged description. In this article, we present an efficient method for sampling and simulating the dynamics of the individual quantum systems that make up an ensemble and apply it to study the nonequilibrium dynamics of the ubiquitous spin-boson model. We generate an ensemble of single-system trajectories, and we analyze this trajectory ensemble using tools from classical statistical mechanics. Our results demonstrate that the dynamics of quantum coherence is highly heterogeneous at the single-system level due to variations in the initial bath configuration, which significantly affects the transient exchange of coherence between the system and its bath. Here, we observe that single systems tend to retain coherence over time scales longer than that of the ensemble. We also compute a novel thermodynamic entanglement entropy that quantifies a thermodynamic driving force favoring system–bath entanglement.

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

Accelerating the Discovery of New, Single Phase High Entropy Ceramics via Active Learning

High-entropy ceramics have garnered interest due to their remarkable hardness, compressive strength, thermal stability, and fracture toughness; yet the discovery of new high-entropy ceramics (out of a tremendous number of possible elemental permutations) still largely requires costly, inefficient, trial-and-error experimental and computational approaches. The entropy forming ability (EFA) factor was recently proposed as a computational descriptor that positively correlates with the likelihood that a 5-metal high-entropy carbide (HECs) will form the desired single phase, homogeneous solid solution; however, discovery of new compositions is computationally expensive. If you consider 8 candidate metals, the HEC EFA approach uses 49 optimizations for each of the 56 unique 5-metal carbides, requiring a total of 2744 costly density functional theory calculations. Here, we describe an orders-of-magnitude more efficient active learning (AL) approach for identifying novel HECs. To begin, we compared numerous methods for generating composition-based feature vectors (e.g., magpie and mat2vec), deployed an ensemble of machine learning (ML) models to generate an average and distribution of predictions, and then utilized the distribution as an uncertainty. Here we then deployed an AL approach to extract new training data points where the ensemble of ML models predicted a high EFA value or was uncertain of the prediction. Our approach has the combined benefit of decreasing the amount of training data required to reach acceptable prediction qualities and biases the predictions toward identifying HECs with the desired high EFA values, which are tentatively correlated with the formation of single phase HECs. Using this approach, we increased the number of 5-metal carbides screened from 56 to 15,504, revealing 4 compositions with record-high EFA values that were previously unreported in the literature. Our AL framework is also generalizable and could be modified to rationally predict optimized candidate materials/combinations with a wide range of desired properties (e.g., mechanical stability, thermal conductivity).

36 MATERIALS SCIENCE↗
DOE OSTI2026

Unprecedented Shifts in Hydrology Are Emerging Across California's Critical Basins: An Evaluation From 0.5 to 3.5°C

With advances in climate models and downscaling techniques, stakeholders anticipate high-resolution analysis to inform regional to local changes in water management. Here, we produce hydrologic projections from an ensemble of Earth System Models (ESMs) that were selected and downscaled to support California's 5th Climate Assessment. An ensemble of 19 ESMs was downscaled to a 3-km resolution across California using a statistical-dynamical downscaling approach and subsequently run through two calibrated hydrology models. Although California has been extensively studied in the context of climate change, we provide the first evaluation of the warming thresholds at which hydroclimate metrics demonstrate statistically significant shifts. We show that present-day to near-term warming levels in Klamath and Northern Sierra Nevada basins, which serve as a critical source of water for California, show statistically significant decreases in snowfall and peak snowpack and associated decreases in summer snowmelt and runoff. More generally, shifts in these hydroclimate metrics occur for intermediate elevation basins ranging from 1,315 to 1,455 m (4,314.3–4,773.6 ft), while the warming level of emergence is delayed for lower and higher elevation basins. We also find that several basins already demonstrate significant increases in 5- to 100-year runoff intensities, primarily due to the increasing influence of precipitation falling as rain. Hydroclimate metrics with trends that demonstrate near-term warming levels of emergence are reflected in reanalysis-based observations, suggesting California is entering a fundamentally different hydroclimate regime. While this will likely stress California's water management, the research provided can support when to implement adaptation efforts.

Bass, B. [Univ. of California, Los Angeles, CA (Un↗
DOE OSTI2024

Applications of flow models to the generation of correlated lattice QCD ensembles

Machine-learned normalizing flows can be used in the context of lattice quantum field theory to generate statistically correlated ensembles of lattice gauge fields at different action parameters. This work demonstrates how these correlations can be exploited for variance reduction in the computation of observables. Three different proof-of-concept applications are demonstrated using a novel residual flow architecture: continuum limits of gauge theories, the mass dependence of QCD observables, and hadronic matrix elements based on the Feynman–Hellmann approach. In all three cases, it is shown that statistical uncertainties are significantly reduced when machine-learned flows are incorporated as compared with the same calculations performed with uncorrelated ensembles or direct reweighting. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

ISMIP6-based projections of ocean-forced Antarctic Ice Sheet evolution using the Community Ice Sheet Model

Abstract. The future retreat rate for marine-based regions of the Antarctic Ice Sheet is one of the largest uncertainties in sea-level projections. The Ice Sheet Model Intercomparison Project for CMIP6 (ISMIP6) aims to improve projections and quantify uncertainties by running an ensemble of ice sheet models with atmosphere and ocean forcing derived from global climate models. Here, the Community Ice Sheet Model (CISM) is used to run ISMIP6-based projections of ocean-forced Antarctic Ice Sheet evolution. Using multiple combinations of sub-ice-shelf melt parameterizations and calibrations, CISM is spun up to steady state over many millennia. During the spin-up, basal friction parameters and basin-scale thermal forcing corrections are adjusted to optimize agreement with the observed ice thickness. The model is then run forward for 550 years, from 1950–2500, applying ocean thermal forcing anomalies from six climate models. In all simulations, the ocean forcing triggers long-term retreat of the West Antarctic Ice Sheet, especially in the Filchner–Ronne and Ross sectors. Mass loss accelerates late in the 21st century and then rises steadily for several centuries without leveling off. The resulting ocean-forced sea-level rise at year 2500 varies from about 150 to 1300 mm, depending on the melt scheme and ocean forcing. Further experiments show relatively high sensitivity to the basal friction law, moderate sensitivity to grid resolution and the prescribed collapse of small ice shelves, and low sensitivity to the stress-balance approximation. The Amundsen sector exhibits threshold behavior, with modest retreat under many parameter settings but complete collapse under some combinations of low basal friction and high thermal forcing anomalies. Large uncertainties remain, as a result of parameterized sub-shelf melt rates, simplified treatments of calving and basal friction, and the lack of ice–ocean coupling.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

The Seasonal-to-Multiyear Large Ensemble (SMYLE) prediction system using the Community Earth System Model version 2

Abstract. The potential for multiyear prediction of impactful Earth system change remains relatively underexplored compared to shorter (subseasonal to seasonal) and longer (decadal) timescales. In this study, we introduce a new initialized prediction system using the Community Earth System Model version 2 (CESM2) that is specifically designed to probe potential and actual prediction skill at lead times ranging from 1 month out to 2 years. The Seasonal-to-Multiyear Large Ensemble (SMYLE) consists of a collection of 2-year-long hindcast simulations, with four initializations per year from 1970 to 2019 and an ensemble size of 20. A full suite of output is available for exploring near-term predictability of all Earth system components represented in CESM2. We show that SMYLE skill for El Niño–Southern Oscillation is competitive with other prominent seasonal prediction systems, with correlations exceeding 0.5 beyond a lead time of 12 months. A broad overview of prediction skill reveals varying degrees of potential for useful multiyear predictions of seasonal anomalies in the atmosphere, ocean, land, and sea ice. The SMYLE dataset, experimental design, model, initial conditions, and associated analysis tools are all publicly available, providing a foundation for research on multiyear prediction of environmental change by the wider community.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Combining Three-Dimensional Modeling with Artificial Intelligence to Increase Specificity and Precision in Peptide–MHC Binding Predictions

The reliable prediction of the affinity of candidate peptides for the MHC is important for predicting their potential antigenicity and thus influences medical applications, such as decisions on their inclusion in T cell–based vaccines. In this study, we present a rapid, predictive computational approach that combines a popular, sequence-based artificial neural network method, NetMHCpan 4.0, with three-dimensional structural modeling. We find that the ensembles of bound peptide conformations generated by the programs MODELLER and Rosetta FlexPepDock are less variable in geometry for strong binders than for low-affinity peptides. In tests on 1271 peptide sequences for which the experimental dissociation constants of binding to the well-characterized murine MHC allele H-2D b are known, by applying thresholds for geometric fluctuations the structure-based approach in a standalone manner drastically improves the statistical specificity, reducing the number of false positives. Furthermore, filtering candidates generated with NetMHCpan 4.0 with the structure-based predictor led to an increase in the positive predictive value (PPV) of the peptides correctly predicted to bind very strongly (i.e., Kd < 100 nM) from 40 to 52% (p = 0.027). The combined method also significantly improved the PPV when tested on five human alleles, including some with limited data for training. Overall, an average increase of 10% in the PPV was found over the standalone sequence-based method. The combined method should be useful in the rapid design of effective T cell–based vaccines.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Matilda v1.0: An R package for probabilistic climate projections using a reduced complexity climate model

A primary advantage to using reduced complexity climate models (RCMs) has been their ability to quickly conduct probabilistic climate projections, a key component of uncertainty quantification in many impact studies and multisector systems. Providing frameworks for such analyses has been a target of several RCMs used in studies of the future co-evolution of the human and Earth systems. In this paper, we present Matilda, an open-science R software package that facilitates probabilistic climate projection analysis, implemented here using the Hector simple climate model in a seamless and easily applied framework. The primary goal of Matilda is to provide the user with a turn-key method to build parameter sets from literature-based prior distributions, run Hector iteratively to produce perturbed parameter ensembles (PPEs), weight ensembles for realism against observed historical climate data, and compute probabilistic projections for different climate variables. This workflow gives the user the ability to explore viable parameter space and propagate uncertainty to model ensembles with just a few lines of code. The package provides significant freedom to select different scoring criteria and algorithms to weight ensemble members, as well as the flexibility to implement custom criteria. Additionally, the architecture of the package simplifies the process of building and analyzing PPEs without requiring significant programming expertise, to accommodate diverse use cases. We present a case study that provides illustrative results of a probabilistic analysis of mean global surface temperature as an example of the software application.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Parton distribution functions from scalar light-front parton gas model

Here, we propose an application of a microcanonical ensemble with light-front kinematics to model the phase-space distribution of relativistic constituents of a bound state. These constituents denoted by partons are treated as classical spin-zero particles confined inside the bound state with inter-parton collisions as their only interaction. The microcanonical molecular dynamics ensemble is applied to obtain the phase-space distribution of such a thermodynamic system. We sample this phase-space distribution using Monte Carlo algorithms to obtain the parton distribution functions (PDFs) in scenarios with 3, 4, and 5 identical partons. In addition PDFs when a selected number of massless partons are mixed with 3 massive partons are also presented.

Microcanonical ensemble↗
DOE OSTI2020

Land Model Testbed: Accelerating Development, Benchmarking and Analysis of Land Surface Models

A Land Model Testbed (LMT), designed to provide a computational framework for systematically assessing model fidelity and supporting rapid development of complex multiscale models, offers a general-purpose workflow for conducting large ensemble simulations of multiple land surface models, post-processing large volumes of model output, and evaluating model results. It leverages existing tools for launching model simulations and the International Land Model Benchmarking (ILAMB) package for assessing model fidelity through comparison with best-available observational datasets. Increased complexity and proliferation of uncertain parameters in process representations in land surface models has driven the need for frequent and intensive testing and evaluating of models to quantify uncertainties and optimize parameters such that results are consistent with observations. The LMT described here meets these needs by providing tools to run thousands of ensemble simulations simultaneously and post-process their output files, by automating execution of an enhanced version of ILAMB with site-specific benchmarks and multivariate functional relationships, and by offering ensemble diagnostics and a customizable dashboard for displaying model performance metrics and associated graphics. We envision the LMT capabilities will serve as a foundational computational resource for a proposed user facility focused on terrestrial multiscale model--data integration.

Sreepathi, Sarat↗
DOE OSTI2020

Contrasting Regional Carbon Cycle Responses to Seasonal Climate Anomalies Across the East-West Divide of Temperate North America

Across temperate North America, interannual variability (IAV) in gross primary production (GPP) and net ecosystem exchange (NEE) and their relationship with environmental drivers are poorly understood. Here, we examine IAV in GPP and NEE and their relationship to environmental drivers using two state-of-the-science flux products: NEE constrained by surface and space-based atmospheric CO 2 measurements over 2010-2015 and satellite up-scaled GPP from FluxSat over 2001-2017. We show that the arid western half of temperate North America provides a larger contribution to IAV in GPP (104% of east) and NEE (127% of east) than the eastern half, in spite of smaller magnitude of annual mean GPP and NEE. This occurs because anomalies in western ecosystems are temporally coherent across the growing season leading to an amplification of GPP and NEE. In contrast, IAV in GPP and NEE in eastern ecosystems is dominated by seasonal compensation effects, associated with opposite responses to temperature anomalies in spring and summer. Terrestrial biosphere models in the MsTMIP ensemble generally capture these differences between eastern and western temperate North America, although there is considerable spread between models.

54 ENVIRONMENTAL SCIENCES↗