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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 1,351 records · Page 75
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Extracting model-independent nuclear level densities away from stability

The nuclear level density (NLD) is a fundamental measure of the complex structure of atomic nuclei at relatively high energies. Here, in this study, we present the first model-independent measurement of the absolute partial NLD for a short-lived nucleus. For this purpose we adapt the recently introduced “shape method” for β-decay experiments, providing the shape of the γ-ray strength function for exotic nuclei. In this work, we show that combining the shape method with the β-Oslo technique allows for the extraction of the NLD of the populated states without the need for theoretical input. This development opens the way for the extraction of experimental NLDs far from stability with major implications in astrophysical and other applications. We benchmark our approach using data for the stable 76 Ge nucleus, finding excellent agreement with previous experimental results. In addition, we present new experimental data and determine the absolute partial level density for the short-lived 88 Kr nucleus. Our results suggest a fivefold increase in the NLD for the case of 88 Kr, compared to the recommended values from semimicroscopic Hartree-Fock Bogoliubov calculations recommended by the RIPL3 nuclear data library. However, our results are in good agreement with other semimicroscopic level density models. We demonstrate the impact of our method on the 87 Kr(n, γ) neutron capture rate and show that our experimental uncertainties for NLDs fulfill the requirements needed for astrophysical calculations predicting r-process abundances.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Adsorption of Tracer Gases in Geological Media: Experimental Benchmarking

The interaction of xenon with containment barriers can play a crucial role in the detection of underground nuclear explosions. Independent field experiments and laboratory-derived models have observed depressed surface level xenon concentrations and subsequently predicted geological capture rates. This work sought to experimentally verify those predictions by analyzing xenon transport though a two-bulb diffusion apparatus adapted for the study of geologic media. Novel to this work is the timescale over which these experiments were carried out, allowing the system to reach equilibrium, rather than relying on numerical models to treat the equilibrium concentration of each gas as a fit coefficient.

Byers, Maggie↗
DOE OSTI2023

Development of window scheduler algorithm exploiting natural ventilation and thermal mass for building energy simulation and smart home controls

Building energy simulations often rely on abstract assumptions when it comes to natural ventilation, such as ‘windows always open [or closed]’ or ‘windows open when outdoor temperature is below a certain threshold.’ However, simulations based on these assumptions fail to fully exploit the cooling potential of natural ventilation, as its effectiveness can be enhanced or diminished by various factors, including the presence of thermal mass. This issue also extends to smart home controls, where determining the window schedule becomes challenging without information about the building's response to outdoor conditions. To address these issues, this study has developed an analytical model for window operation schedules that leverages the passive cooling from natural ventilation. The analytical model was validated against a Modelica simulation. A case study utilizing the BESTEST model of ANSI/ASHRAE Standard 140 underwent validation with EnergyPlus simulations, showing strong concordance. The algorithm provides window schedule recommendations adapted to various airflow rates, thermal masses, and climate variations. Notably, the case study demonstrated that proper window scheduling could reduce indoor temperature by up to 8 °C under the given simulation settings, thereby improving resilience and indicating potential energy savings. Furthermore, the paper explores the potential opportunities and challenges this approach presents, especially for building simulation and smart home applications.

42 ENGINEERING↗
DOE OSTI2025

Enhanced Feedstock Characterization and Modeling to Facilitate Optimal Preprocessing and Deconstruction of Corn Stover (Final Report)

This project addresses the challenge of processing corn stover by fractionating this biomass feedstock to both streamline processing and generate new potential co-products. Additionally, the project developed new field-deployable analytical tools that can be coupled with empirical models that were used to predict feedstock properties and processing performance. The overall scope of this project was: (1) identify conditions for optimal corn stover fractionation using a two- stage physical fractionation, (2) assess how physical fractionation impacts properties, partitioning of biomass, and response to processing, (3) further adapt, develop, and validate several advanced characterization tools for assessing biomass properties that can be linked to processing behavior, and (4) develop and validate predictive models based on measurements that can be performed “in the field” or “at the biorefinery gate” to predict feedstock processing behavior (preprocessing and deconstruction). The first objective employed pre-separation processing (size reduction) which was next subjected to enhanced separations to yield fractions enriched or depleted in select compositional components or properties. For the second objective, fractions were screened for their response to post-separation processing (pretreatment and enzymatic hydrolysis). Detailed characterization profiles were developed and dynamic image analysis to assess distribution of particle size and morphology. For the final objective, we utilized these tools to develop empirical models to assess the relative abundance of tissue type in order to assess fractionation efficacy and to predict fraction performance during pretreatment and enzymatic hydrolysis.

09 BIOMASS FUELS↗
DOE OSTI2026

Beyond Point Estimates: Benchmarking Uncertainty Quantification Methods on the AION-1 Astronomical Foundation Model

Foundation models for astronomical surveys offer powerful learned representations that can be transferred to downstream regression tasks such as galaxy property estimation. However, point predictions alone are insufficient for scientific inference; reliable uncertainty quantification (UQ) is essential. We compare seven UQ methods on galaxy property regression using frozen AION-1 foundation-model embeddings, predicting redshift, stellar mass, stellar-population age, gas-phase metallicity, and specific star-formation rate, from Legacy Survey photometry/imaging and DESI spectra, with PROVABGS-derived labels. Distribution-free conformal methods achieve marginal coverage within $\sim$1 pp of the nominal 90% across all properties, while non-conformal baselines (Deep Ensembles, MC~Dropout) fail to calibrate reliably. Among conformal approaches, Conformalized Quantile Regression (CQR) delivers the best coverage in the bin with the poorest model predictions. More importantly, only the Locally Valid and Discriminative (LVD) framework -- particularly when operating on AION-1 embeddings -- also provides finite-sample \emph{local validity}, producing intervals that adapt to each galaxy's local prediction difficulty rather than relying on marginal guarantees alone. These results establish conformal prediction, and LVD in particular, as the preferred UQ framework for uncertainty-aware inference on foundation-model embeddings in astrophysics.

Tame-Narvaez, Karla [Fermilab] (ORCID:000000022249↗
DOE OSTI2021

Development of a Deep Learning Model for Predicting the Drag Coefficients of Spherical and Non-Spherical Particles,

There is yet to be a well-established drag model for non-spherical particles required in a particle-laden flow that could cover a wide range of sphericities. This talk will explore the development of a general drag model for non-spherical particles by applying deep learning using available experimental data available in the literature. The integration of several raw experimental measurements from different sources and research directions allows the training of robust Artificial Intelligence and Machine Learning (ML) models. Neural networks are an ML approach inspired by the inner biological workings of the brain. This work aims to develop a Deep Neural Network (DNN) that predicts drag coefficient values with the ability to adapt appropriately to unseen data. Given the limited number of data points available and the variance found within the data collected from various sources, challenges may arise when looking to train the model. Our study tests and implements various model regularization techniques and assesses different loss and activation functions for the proposed DNN. The proposed model considers a broader range of features other than sphericity and Reynold number. These features include density ratio, solid volume fraction, lengthwise and crosswise sphericity, and more. Furthermore, we present the features that play a significant role in predicting different drag coefficients through feature importance. Within the investigated parameter ranges in this study, the following conclusions can be achieved and summarized below: • An improved drag coefficient model can be developed by considering more features such as, aspect ratio, lengthwise sphericity, crosswise sphericity, and density ratio. • DNN model can predict better results compared to traditional methods using MAE metric. • The proposed model addresses data challenges such as limited data and extreme data points through expanded feature-set and regularization. • Three major features that mostly affect the drag coefficient were identified from a feature importance analysis.

Presa-Reyes, Maria↗
DOE OSTI2024

Identifying Robust Decarbonization Pathways for the Western U.S. Electric Power System Under Deep Climate Uncertainty

Climate change threatens the resource adequacy of future power systems. Existing research and practice lack frameworks for identifying decarbonization pathways that are robust to climate-related uncertainty. We create such an analytical framework, then use it to assess the robustness of alternative pathways to achieving 60% emissions reductions from 2022 levels by 2040 for the Western U.S. power system. Our framework integrates power system planning and resource adequacy models with 100 climate realizations from a large climate ensemble. Climate realizations drive electricity demand; thermal plant availability; and wind, solar, and hydropower generation. Among five initial decarbonization pathways, all exhibit modest to significant resource adequacy failures under climate realizations in 2040, but certain pathways experience significantly less resource adequacy failures at little additional cost relative to other pathways. By identifying and planning for an extreme climate realization that drives the largest resource adequacy failures across our pathways, we produce a new decarbonization pathway that has no resource adequacy failures under any climate realizations. This new pathway is roughly 5% more expensive than other pathways due to greater capacity investment, and shifts investment from wind to solar and natural gas generators. Our analysis suggests modest increases in investment costs can add significant robustness against climate change in decarbonizing power systems. Our framework can help power system planners adapt to climate change by stress testing future plans to potential climate realizations, and offers a unique bridge between energy system and climate modeling.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2025

SA-GAT-SR: self-adaptable graph attention networks with symbolic regression for high-fidelity material property prediction

Recent advances in machine learning have demonstrated an enormous utility of deep learning approaches, particularly Graph Neural Networks (GNNs) for materials science. These methods have emerged as powerful tools for high-throughput prediction of material properties, offering a compelling enhancement and alternative to traditional first-principles calculations. While the community has predominantly focused on developing increasingly complex and universal models to enhance predictive accuracy, such approaches often lack physical interpretability and insights into materials behavior. Here, we introduce a novel computational paradigm—Self-Adaptable Graph Attention Networks integrated with Symbolic Regression (SA-GAT-SR)—that synergistically combines the predictive capability of GNNs with the interpretative power of symbolic regression. Our framework employs a self-adaptable encoding algorithm that automatically identifies and adjust attention weights so as to screen critical features from an expansive 180-dimensional feature space while maintaining O(n) computational scaling. The integrated SR module subsequently distills these features into compact analytical expressions that explicitly reveal quantum-mechanically meaningful relationships, achieving 23 × acceleration compared to conventional SR implementations that heavily rely on first-principle calculations-derived features as input. This work suggests a new framework in computational materials science, bridging the gap between predictive accuracy and physical interpretability, offering valuable physical insights into material behavior.

36 MATERIALS SCIENCE↗
DOE OSTI2025

AI Benchmark Democratization and Carpentry

Benchmarks are a cornerstone of modern machine learning, enabling reproducibility, comparison, and scientific progress. However, AI benchmarks are increasingly complex, requiring dynamic, AI-focused workflows. Rapid evolution in model architectures, scale, datasets, and deployment contexts makes evaluation a moving target. Large language models often memorize static benchmarks, causing a gap between benchmark results and real-world performance. Beyond traditional static benchmarks, continuous adaptive benchmarking frameworks are needed to align scientific assessment with deployment risks. This calls for skills and education in AI Benchmark Carpentry. From our experience with MLCommons, educational initiatives, and programs like the DOE's Trillion Parameter Consortium, key barriers include high resource demands, limited access to specialized hardware, lack of benchmark design expertise, and uncertainty in relating results to application domains. Current benchmarks often emphasize peak performance on top-tier hardware, offering limited guidance for diverse, real-world scenarios. Benchmarking must become dynamic, incorporating evolving models, updated data, and heterogeneous platforms while maintaining transparency, reproducibility, and interpretability. Democratization requires both technical innovation and systematic education across levels, building sustained expertise in benchmark design and use. Benchmarks should support application-relevant comparisons, enabling informed, context-sensitive decisions. Dynamic, inclusive benchmarking will ensure evaluation keeps pace with AI evolution and supports responsible, reproducible, and accessible AI deployment. Community efforts can provide a foundation for AI Benchmark Carpentry.

von Laszewski, Gregor [Virginia U.]↗
DOE OSTI2025

Towards philosophical reasoning with agentic LLMs: Socratic method for scientific assistance

As large language models (LLMs) become central tools in science, improving their reasoning capabilities is critical for meaningful and trustworthy applications. We introduce a Socratic agent for scientific reasoning, implemented through a structured system prompt that guides LLMs via classical principles of inquiry. Unlike typical prompt engineering or retrieval-based methods, our approach leverages definition, analogy, hypothesis elimination, and other Socratic techniques to generate more coherent, critical, and domain-aware responses. We evaluate the agent across diverse scientific domains and benchmark it on the abstraction and reasoning corpus challenge dataset, achieving 97.15% under a fixed prompting protocol and without fine-tuning or external tools. Expert evaluation shows improved reasoning depth, clarity, and adaptability over conventional LLM outputs, suggesting that structured prompting rooted in philosophical reasoning can improve the scientific utility of language models.

LLM reasoning↗
DOE OSTI2024

Dynamic Modeling and Simulation of a Subcritical Coal-Fired Power Plant under Load-Following Conditions

Dynamic models for power plants that capture realistic general process trends and effects of manipulated variables are needed to improve load-following, while minimizing carbon footprint. In this work, a dynamic modeling approach and simulation results for subcritical coal-fired power plant components are presented. These encompass simulation of the dynamics in the fireside, including the effects of fuel, air combustion, and the dynamics of the entire waterside and power generation sections. This model development enables the simulation and analysis of the important short and long-time scale dynamics of components such as heaters, evaporative loop, and power generation units. Furthermore, additional variables in the power generation section are introduced to improve model accuracy, extending the prediction capability of subcritical power plant models and opening new opportunities for research in operator training, optimization, and advanced model-based controller design that are based on these models. The change in process gain for different ramp rates associated with disturbance signals that affect process variables is also explored and a correlation developed. This provides opportunities to study disturbance rejection control implementation and adaptation for scenarios with such variations in ramp rates. The prediction capabilities of selected components are compared to data available in literature, with the obtained root mean squared error ranges that reflect the model performance and quality of predictions.

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

Processing Aleatory and Epistemic Uncertainties in Experimental Data From Sparse Replicate Tests of Stochastic Systems for Real-Space Model Validation

This paper presents a practical methodology for propagating and processing uncertainties associated with random measurement and estimation errors (that vary from test-to-test) and systematic measurement and estimation errors (uncertain but similar from test-to-test) in inputs and outputs of replicate tests to characterize response variability of stochastically varying test units. Also treated are test condition control variability from test-to-test and sampling uncertainty due to limited numbers of replicate tests. These aleatory variabilities and epistemic uncertainties result in uncertainty on computed statistics of output response quantities. The methodology was developed in the context of processing experimental data for “real-space” (RS) model validation comparisons against model-predicted statistics and uncertainty thereof. The methodology is flexible and sufficient for many types of experimental and data uncertainty, offering the most extensive data uncertainty quantification (UQ) treatment of any model validation method the authors are aware of. It handles both interval and probabilistic uncertainty descriptions and can be performed with relatively little computational cost through use of simple and effective dimension- and order-adaptive polynomial response surfaces in a Monte Carlo (MC) uncertainty propagation approach. A key feature of the progressively upgraded response surfaces is that they enable estimation of propagation error contributed by the surrogate model. Sensitivity analysis of the relative contributions of the various uncertainty sources to the total uncertainty of statistical estimates is also presented. Finally, the methodologies are demonstrated on real experimental validation data involving all the mentioned sources and types of error and uncertainty in five replicate tests of pressure vessels heated and pressurized to failure. Simple spreadsheet procedures are used for all processing operations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Slope-Aspect Induced Climate Differences Influence How Water Is Exchanged Between the Land and Atmosphere

Cross-slope climate differences in the midlatitudes are ecologically important, and impact vegetation-mediated water balance between the earth surface and the atmosphere. We made high-resolution in situ observations of air temperature, relative humidity, soil moisture, insolation, and sap velocity observations on 14 Pacific madrone trees (Arbutus menziesii) spanning adjacent north and south slopes at the University of California's Angelo Coast Range Reserve. To understand the cross-slope response of sap velocity, a proxy for transpiration, to microclimate, we modeled the sap velocity on each slope using a transpiration model driven by ambient environment and parameterized with a Markov Chain Monte Carlo parameter estimation process. The results show that trees on opposing slopes do not follow a shared pattern of physiological response to transpiration drivers. This means that the observed sap velocity differences are not due entirely to observed microclimate differences, but also due to population-level physiological differences, which indicates acclimation to inhabited microclimate. While our present data set and analytical tools do not identify mechanisms of acclimation, we speculate that differing proportions of sun-adapted and shade-adapted leaves, differences in stomatal regulation, and cross-slope root zone moisture differences could explain some of the observed and modeled differences.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

In‐Silico Device Performance Prediction of Cosensitizer Dye Pairs for Dye‐Sensitized Solar Cells

Abstract Endeavors in the field of dye‐sensitized solar cells (DSCs) have shown great promise when adopting a data‐driven approach to materials discovery, such as successful molecular‐scale predictions of light‐harvesting chromophores. However, predictions of DSC dyes would become much more sophisticated if a molecular‐to‐macroscopic DSC device prediction methodology existed. Thereby, a fully computational pipeline is presented that predicts device‐performance parameters of DSCs which contain varying dye combinations. Optimal pairing of complementary dyes is identified via a data‐driven workflow that affords cosensitized DSCs with maximum power‐conversion efficiencies. Six high‐performing DSC dyes are paired with partner dyes that are screened from a database of 8488 compounds using sequential heuristic filters. Existing models that predict short‐circuit‐current density ( J SC ) and open‐circuit voltage ( V OC ) parameters are adapted to predict singly sensitized and cosensitized DSC performance. The predictions for J sc values of singly sensitized devices match experimental literature values with comparable accuracy to more computationally costly methods. Five out of six dye pairings are predicted to have greater J SC values when cosensitized compared to their corresponding singly sensitized devices, including two pairs that show strong J sc boosts of +13% and +12% when cosensitized. Thus, the prospect of an entirely in‐silico prediction pipeline for DSC performance that can be used to realize the fully automated design of optimized cosensitized DSCs is demonstrated.

14 SOLAR ENERGY↗
DOE OSTI2023

Bayesian projection pursuit regression

In projection pursuit regression (PPR), a univariate response variable is approximated by the sum of $M$ “ridge functions,” which are flexible functions of one-dimensional projections of a multivariate input variable. Traditionally, optimization routines are used to choose the projection directions and ridge functions via a sequential algorithm, and $M$ is typically chosen via cross-validation. Here, we introduce a novel Bayesian version of PPR, which has the benefit of accurate uncertainty quantification. To infer appropriate projection directions and ridge functions, we apply novel adaptations of methods used for the single ridge function case ($M$=1), called the Bayesian Single Index Model; and use a Reversible Jump Markov chain Monte Carlo algorithm to infer the number of ridge functions $M$. We evaluate the predictive ability of our model in 20 simulated scenarios and for 23 real datasets, in a bake-off against an array of state-of-the-art regression methods. Finally, we generalize this methodology and demonstrate the ability to accurately model multivariate response variables. Its effective performance indicates that Bayesian Projection Pursuit Regression is a valuable addition to the existing regression toolbox.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Intelligent multi-zone residential HVAC control strategy based on deep reinforcement learning

Residential heating, ventilation, and air conditioning (HVAC) has been considered as an important demand response resource. However, the optimization of residential HVAC control is no trivial task due to the complexity of the thermal dynamic models of buildings and uncertainty associated with both occupant-driven heat loads and weather forecasts. In this paper, we apply a novel model-free deep reinforcement learning (RL) method, known as the deep deterministic policy gradient (DDPG), to generate an optimal control strategy for a multi-zone residential HVAC system with the goal of minimizing energy consumption cost while maintaining the users’ comfort. Here, the applied deep RL-based method learns through continuous interaction with a simulated building environment and without referring to any prior model knowledge. Simulation results show that compared with the state-of-art deep Q network (DQN), the DDPG-based HVAC control strategy can reduce the energy consumption cost by 15% and reduce the comfort violation by 79%; and when compared with a rule-based HVAC control strategy, the comfort violation can be reduced by 98%. In addition, experiments with different building models and retail price models demonstrate that the well-trained DDPG-based HVAC control strategy has high generalization and adaptability to unseen environments, which indicates its practicability for real-world implementation.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

Dynamic Profiling of β-Coronavirus 3CL Mpro Protease Ligand-Binding Sites

β-coronavirus (CoVs) alone has been responsible for three major global outbreaks in the 21st century. The current crisis has led to an urgent requirement to develop therapeutics. Even though a number of vaccines are available, alternative strategies targeting essential viral components are required as a backup against the emergence of lethal viral variants. One such target is the main protease (Mpro) that plays an indispensable role in viral replication. The availability of over 270 Mpro X-ray structures in complex with inhibitors provides unique insights into ligand–protein interactions. Herein, we provide a comprehensive comparison of all nonredundant ligand-binding sites available for SARS-CoV2, SARS-CoV, and MERS-CoV Mpro. Extensive adaptive sampling has been used to investigate structural conservation of ligand-binding sites using Markov state models (MSMs) and compare conformational dynamics employing convolutional variational auto-encoder-based deep learning. Our results indicate that not all ligand-binding sites are dynamically conserved despite high sequence and structural conservation across β-CoV homologs. This highlights the complexity in targeting all three Mpro enzymes with a single pan inhibitor.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

fluxfinder: An R Package for Reproducible Calculation and Initial Processing of Greenhouse Gas Fluxes From Static Chamber Measurements

Fluxes of greenhouse gases are a critical component of the earth's natural climate, but anthropogenic emissions have created an imbalance and resulted in global climate change. Quantifying the emission of these gases is vital to our understanding of their sources and sinks, both natural and anthropogenic. The static chamber method, in which a system of interest is enclosed, and gas concentrations are measured over time, is widely used to estimate fluxes of greenhouse gases. With the development of instruments such as infrared gas analyzers (IRGAs) supporting high-frequency concentration data, there is a growing need for open-source workflows to calculate fluxes. Here we present fluxfinder, an R package designed to support reproducible calculations and processing of greenhouse gas fluxes measured with the static chamber method. The package includes raw data file parsing from widely used IRGAs, metadata matching, unit conversion, flux estimations, and initial quality assurance/quality control (QA/QC). Diagnostic graphical plots provide a transparent way to differentiate between measurement issues and nonlinear behavior. The package is also designed to be easily integrated with the gasfluxes package for further fitting of nonlinear concentration-time models, allowing alternative or additional flux QA/QC. The fluxfinder package offers a flexible workflow that is easily adaptable to promote open and reproducible greenhouse gas flux estimations.

Wilson, Stephanie J.↗