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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Sound speed and Grüneisen parameter up to three terapascal in shock-compressed iron

This paper presents the first sound speed and Grüneisen parameter data for fluid iron compressed to 3 TPa (30 million atmospheres) and 20 g/cm 3 on the Hugoniot. Both the sound speed and Grüneisen parameter are derivatives of the equation of state (EOS), and thus tightly constrain the contours of the EOS surface. The sound speed data are systematically lower than expected from a simple extrapolation of previous data. The Grüneisen parameter shows a 30% drop at pressures and temperatures above the melt transition. Furthermore, while some models compare well with either the sound speed or Grüneisen parameter, none of today’s state-of-the-art models can explain both sets of data. Furthermore these new data will provide pivotal benchmarks for both future theoretical EOSs of warm dense iron and modeling planetary states and processes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Confronting Earth System Model trends with observations

Anthropogenically forced climate change signals are emerging from the noise of internal variability in observations, and the impacts on society are growing. For decades, Climate or Earth System Models have been predicting how these climate change signals will unfold. While challenges remain, given the growing forced trends and the lengthening observational record, the climate science community is now in a position to confront the signals, as represented by historical trends, in models with observations. This review covers the state of the science on the ability of models to represent historical trends in the climate system. It also outlines robust procedures that should be used when comparing modeled and observed trends and how to move beyond quantification into understanding. Finally, this review discusses cutting-edge methods for identifying sources of discrepancies and the importance of future confrontations.

58 GEOSCIENCES↗
DOE OSTI2025

Downscaled CMIP5 projections of physical fire risk understate historical trends

Reliable projections of wildfire risk are important for multi-sector impacts analysis. Statistically downscaled and bias-corrected Earth system model ensemble products are routinely used to analyze regional physical wildfire risk, but evaluations of historical observed trends and variability are lacking. Here, we evaluate physical fire risk over the western United States using the Canadian Forest Fire Weather Index (FWI) by comparing model outputs from the Coupled Model Intercomparison Project Phase 5 (CMIP5), statistically downscaled via the Multivariate Adaptive Constructed Analogs (MACA) approach, against the observational target dataset gridMET, a gridded high-resolution surface meteorological product. We analyze multidecadal trends and interannual variability in seasonal average FWI for the historical period and future projections under two emissions scenarios, and we compare MACA-CMIP5 ensemble results with a simple time series model that generates historical and future projections of seasonal FWI based on bootstrapping observed historical trends and variability. Our findings indicate that MACA-CMIP5 accurately captures the magnitude and spatial patterns of seasonally averaged FWI but tends to underestimate historical decadal trends. We show that future increases in fire risk may be underestimated relative to the simple time series model that projects historical variability into the future. We also highlight that model biases in relative humidity contribute significantly to model-data differences. Our results underscore the importance of historical hindcasting exercises for informing broader multi-sector applications.

FWI↗
DOE OSTI2023

A Finite-Time Ensemble Method for Mixed Layer Model Comparison

Here, this work evaluates the fidelity of various upper-ocean turbulence parameterizations subject to realistic monsoon forcing and presents a finite-time ensemble vector (EV) method to better manage the design and numerical principles of these parameterizations. The EV method emphasizes the dynamics of a turbulence closure multimodel ensemble and is applied to evaluate 10 different ocean surface boundary layer (OSBL) parameterizations within a single-column (SC) model against two boundary layer large-eddy simulations (LES). Both LES include realistic surface forcing, but one includes wind-driven shear turbulence only, while the other includes additional Stokes forcing through the wave-average equations that generate Langmuir turbulence. The finite-time EV framework focuses on what constitutes the local behavior of the mixed layer dynamical system and isolates the forcing and ocean state conditions where turbulence parameterizations most disagree. Identifying disagreement provides the potential to evaluate SC models comparatively against the LES. Observations collected during the 2018 monsoon onset in the Bay of Bengal provide a case study to evaluate models under realistic and variable forcing conditions. The case study results highlight two regimes where models disagree 1) during wind-driven deepening of the mixed layer and 2) under strong diurnal forcing.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

High bias machine learning for antineutrino-based safeguards for small reactors

The statistical methods used for antineutrino detection will need to be improved to effectively monitor the inventory of next-generation nuclear reactors. In this sensitivity study, we evaluate machine learning models compared to previously used statistical approaches to identify diversion scenarios in a simulated Advanced Fast Reactor (AFR)-100. A chi-square goodness-of-fit technique, which individually compares the simulated antineutrino yields to the expected antineutrino yield, resulted in precise but low diversion detection probability. Various support vector machine (SVM) models were applied with diverse training datasets to evaluate the robustness of the method towards unexpected or “unseen” diversion scenarios. Furthermore, our results indicate that while the SVM models significantly improved the detection probability of near-field antineutrino-based safeguards, up to a probability of ~0.04, for the simulated small reactor, the detection system still needs improvements to reach the 0.2 detection limit established by the International Atomic Energy Agency.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2023

Molecular Simulation of Lithium Carbonate Reactive Vapor–Liquid Equilibria Using a Deep Potential Model

We developed a first-principles machine learning model for the reactive vapor–liquid phase behavior of molten Li 2 CO 3 . The model was trained on ab initio electronic density functional theory data using the Deep Potential (DP) methodology, and its accuracy was evaluated by comparing model predictions of density and viscosity to experimental measurements. Direct coexistence simulations with the DP model over time scales of tens of nanoseconds were used to observe equilibrium dissociation of Li 2 CO 3 into CO 2 residing primarily in the vapor phase and Li 2 O which remains dissolved in the liquid. The simulations covered a range of temperatures, overall system sizes, and vapor-to-liquid volume ratios. Results were analyzed in terms of the observed chemical composition of the liquid and vapor phases, product structure, and CO 2 partial pressures. In addition, we calculated equilibrium constants for the dissociation reaction by assuming ideal-solution behavior for the liquid. As expected on the basis of thermodynamic arguments and prior experiments for this system, the observed partial pressure of CO 2 in the gas phase depends on both the temperature and the ratio of vapor to liquid volumes, while the calculated equilibrium constants only depend on temperature. DP model predictions for the equilibrium constant of the reaction are generally consistent with the available experimental measurements. Furthermore, the present study establishes the validity of the DP methodology for the description of reactive, multiphase equilibria from first principles, with possible applications to many other systems of scientific and technological interest even in the absence of relevant experimental measurements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Accurate Prediction of Algal Biomass Lipid, Protein, and Carbohydrate Composition with Machine Learning Regression Modelling of Near-IR Spectra

During large scale algal biomass cultivation, it is difficult to reliably control relative composition to target levels. Rapid determination of chemical composition is feasible by using near infrared (NIR) spectral data. We sought to build and improve on reliable high-throughput screening prediction method based on partial least squares regression (PLSR) by the application of artificial neural networks (ANN) and associated optimization strategies. The algal biomass sample set was designed and created in an iterative process of culturing in physiologically diverse conditions at the GAI field site, followed by compositional analyses at NREL. The workflow allowed us to identify gaps in compositional space for informing the subsequent cultivation and sampling efforts and generated a high quality set of 210 unique samples with chemical analysis results, spectral scanning data, and cultivation metadata. We observed a significant improvement in the performance of carbohydrate content predictions using an optimized ANN model compared to PLSR, with > 16% reduction in mean absolute percent error (MAPE) when tested on the same set of reserved data. The optimized ANN models for FAME and protein prediction performed exceptionally well with 5.99% and 5.09% MAPE, respectively. Application of these methods to detection and quantification of minor biomass constituents that are relevant to certain product streams has shown positive preliminary results, opening the possibility for extensions to the outputs of this powerful data type. All models are accompanied by prediction uncertainties and unsupervised spectral outlier detection to alert an operator to unreliable spectral data. These tools can be deployed for rapid determination of algal culture status, and cultivation and biomass quality improvement.

algal biofuels↗
DOE OSTI2024

Droning on to Delivery: Examining the Energy Impacts of Using Drones for Moving Goods

The demand for fast, localized delivery has grown significantly in recent years. Whether for cheesy snacks, prepared food, medical solutions, or business deliveries, fast and efficient delivery is increasingly a demand and differentiator. Drone delivery in the freight sector offers to revolutionize last-mile logistics and improve services. This research analyzes the impacts of drone energy for delivery operations, aiming to compare various types of drones (large and small, rotary and VTOL) and various types of business methods. The project executes novel open-air and laboratory-based testing to look at the impacts of weights, operations, temperatures and weather conditions. The study combines this real-world experimental data with fleet optimization mathematical models to assess energy consumption of different scenarios as well as examine the minimum fleet size and additional battery requirements. These fleet optimization models compare energy between types of deployments with existing delivery methods. The model was also extended to look at mixed fleets of aerial drones and ground vehicles to accommodate different restrictions on drones or when weather prohibits their use. The analysis provided insights into factors such as drone design, payload weight, flight distance, weather conditions and operational parameters and impacts of each. It showed how to combine different types of vehicles to reduce energy and improve services. And it showed that drone speed, routing restrictions, and unfavorable weather significantly influence energy consumption. Our open experiment data and optimization models can assist stakeholders and industry in understanding drone package delivery and offers keys to improving deployment.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Understanding Model Inadequacy in TRISO Nuclear Fuel Fission Products Release Models: Empirical and Mechanistic Approaches

The increasing use of tristructural isotropic (TRISO) particle fuel in both advanced and existing reactors necessitates a thorough evaluation of uncertainties and shortcomings in TRISO fission product release models. These inadequacies arise from the simplifications made in computational models compared to experimental data. Utilizing the BISON fuel performance code and experimental data from the Advanced Gas Reactor (AGR) program provides a unique chance to rigorously assess these inadequacies within a Bayesian uncertainty quantification (UQ) framework. This study contrasts the standard Bayesian framework with the Kennedy-O'Hagan (KOH) framework, which explicitly accounts for modeling inadequacies, in the context of UQ for TRISO silver release models. It examines both the traditional Arrhenius equation and a more advanced lower-length-scale (LLS)-informed model that incorporates microstructure information. The inverse UQ process applied to AGR-2 and AGR-3/4 datasets identified modeling inadequacy as the primary source of uncertainty, with experimental noise also being significant, while model parameter uncertainty was minimal. Both the Arrhenius and LLS-informed models showed similar levels of modeling inadequacy. For forward predictive UQ using the AGR-1 dataset, the KOH framework enhanced the accuracy and quality of quantified uncertainties by approximately 30% and 40%, respectively, compared to the standard Bayesian framework. This improvement was observed for both the Arrhenius and LLS-informed models. At the engineering scale, both models performed similarly, but the LLS-informed model outperformed the Arrhenius equation at the mesoscale. These findings underscore the importance of explicitly considering modeling inadequacy in the UQ process and highlight the need for ongoing refinement of physics-based models to address these shortcomings.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Source term estimation using noble gas and aerosol samples

Algorithms that estimate the location, time, and magnitude of a point-source atmospheric release using remotely sampled air concentrations typically use data for a single chemical or radioactive isotope. Here, a Bayesian algorithm is presented that uses data from multiple radioactive isotopes that are all released in the same short-duration event. Data from noble gas and aerosol samplers can be used simultaneously in the model. Application to a large synthetic data set using four isotopes shows the new algorithm generally gives more accurate location and time estimates than a comparable model using a single isotope.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Energy performance evaluation of the ASHRAE Guideline 36 control and reinforcement learning–based control using field measurements

This study evaluates the energy performance of ASHRAE Guideline 36–compliant control (ASHRAE 36 control) and reinforcement learning (RL)–based control through experimental field tests and a simulation study. Three field tests were conducted at Oak Ridge National Laboratory’s commercial building test facility in Oak Ridge, Tennessee: a baseline with a baseline conventional control, a test with ASHRAE 36 control, and a test with RL-based control. The selected ASHRAE 36 controls were trim and respond control, as well as variable air volume (VAV) box control. We compared the measured supply air temperature of the rooftop unit, VAV box supply air temperature, and VAV box supply airflow rate across the three test cases. The field data indicated that ASHRAE 36 controls operated as specified by ASHRAE Guideline 36. Based on these data, ASHRAE 36 control achieved a 45 % reduction in hourly averaged HVAC energy consumption compared with the baseline, and RL-based control achieved a 66 % reduction. These potential annual energy savings were confirmed using a calibrated whole-building energy model. Compared with the baseline, ASHRAE 36 control reduced HVAC energy consumption by 42 %, and RL-based control achieved a 54 % reduction. Furthermore, RL-based control reduced total HVAC energy consumption by 21 % more than ASHRAE 36 control.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

Impoverishing Roots Will Improve Wheat Yield and Profitability Through Increased Water and Nitrogen Use Efficiencies

We report that more than a 60% increase in crop production is required by the 2050's to feed a growing world population. Understanding how plant functional traits and field management affect crop yields has the potential to improve agricultural productivity, minimize economic and environmental losses, and maximize food security. We explored the influence of winter wheat root characteristics and management on winter wheat growth, yield, and profit using a mechanistic and well-tested ecosystem and crop model, ecosys. We applied and further tested ecosys at an agricultural farm growing winter wheat in Ardmore, Oklahoma, United States. The model accurately predicted observed shoot carbon (R 2 = 0.95), soil moisture (R 2 = 0.67), soil temperature (R 2 = 0.91), and yield (percent error = 17%). Numerical optimization experiments were conducted to explore potential improvements of winter wheat yield and profit by modifying root characteristics, including root radius and root:shoot carbon transfer conductance, and fertilizer inputs. Our results show the potential for simultaneously improving winter wheat yields and profits. The optimum conditions were found to be in the range of root radius between 0.1 and 0.3 mm, carbon transfer conductance between 0.004 and 0.01 h -1 , and the currently applied fertilizer rate of 112 kg ha -1 . Under these conditions, improvements in yields and profits of up to approximately 25% and 110%, respectively, were modeled compared to those under baseline root traits. These improvements were achieved by impoverishing root structures, thereby increasing nutrient allocation to grains. Our results also demonstrate and motivate model structures that integrate the complex network of plant physiology, soil nutrient biogeochemistry, hydrology, and management.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Resource selection functions based on hierarchical generalized additive models provide new insights into individual animal variation and species distributions

Habitat selection studies are designed to generate predictions of species distributions or inference regarding general habitat associations and individual variation in habitat use. Such studies frequently involve either individually indexed locations gathered across limited spatial extents and analyzed using resource selection functions (RSFs) or spatially extensive locational data without individual resolution typically analyzed using species distribution models. Both analytical methodologies have certain desirable features, but analyses that combine individual- and population-level inference with flexible non-linear functions may provide improved predictions while accounting for individual variation. Here, we describe how RSFs can be fit using hierarchical generalized additive models (HGAMs) using widely available software, providing a means to explore individual variation in habitat associations and to generate species distribution maps. We used GPS tracking data from golden eagles Aquila chrysaetos from across eastern North America with four environmental predictors to generate monthly distribution models. We considered three model structures that assumed different amounts of individual variation in the functional relationship between predictors and habitat use and used k-fold cross-validation to compare model performance. Models accounting for individual variability in shape and smoothness of functional responses performed best. Eagles exhibited the least amount of individual variation in response to land cover variables during winter months, with most individuals more closely adhering to the population-level trend. During the summer months, eagles exhibited more substantial individual variation in shape and smoothness of the functional relationships, suggesting some need to account for individual variation in eagle habitat use for both inferential and predictive purposes, during this time of year. Because they allow users to blend flexible functions with random effects structures and are well-supported by a variety of software platforms, we believe that HGAMs provide a useful addition to the suite of analyses used for modeling habitat associations or predicting species distributions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

LandScan Global 2023: Silver Edition

For a quarter of a century, the LandScan Global (LSG) project has annually released a global, high-resolution gridded population dataset representing the ambient or unwarned population at a 30 arcsecond resolution. LSG supports a range of applications such as emergency management, disaster response, and human health and security for understanding populations at risk. The 2023 release of LSG, the LandScan Silver Edition, represents a major methodological leap forward while also leveraging previous knowledge—the previous year was the baseline for the current annual update carrying forward valuable knowledge of the built environment for the past quarter century—to train the machine learning models. Compared with annual releases over the past 24years, multiple advancements were made to different aspects of the methodology to achieve reproducibility, transparency, and consistent global propagation of solutions to modeling or population distribution issues identified during the review process. These novel changes include incorporation of the latest available geospatial inputs across the globe, machine learning models instead of manual modifications, population feature importance analysis, open-source solutions vs. proprietary software, generation of multiple global versions, analytic validations, and human-in-the-loop revisions to produce the final version. Additionally, algorithms—such as anomaly detection—were introduced to quickly identify areas of focus to develop a new and robust systematic review. Significant changes in modeled population distributions were observed between the 2022 and 2023 releases, largely attributable to improvements in data and methods and discussed thoroughly within this report. In summation, the LandScan Silver Edition leverages the best of the past quarter century of LSG legacy knowledge and continues a tradition of applying cutting-edge enhancements to serve as a new benchmark for accurate, actionable gridded population data

Lebakula, Viswadeep↗
DOE OSTI2025

A Comprehensive Chemistry Evaluation and Diagnostics Package for E3SM – ChemDyg Version 1.1.0

The Chemistry Evaluation and Diagnostics Package (ChemDyg) is an open-source tool designed for the Energy Exascale Earth System Model (E3SM) developed by the U.S. Department of Energy. ChemDyg facilitates routine evaluation, tailored development, and in-depth analysis of atmospheric chemistry through its modular architecture, allowing users to compare model outputs with observational data. Version 1.1.0 introduces a robust set of diagnostic capabilities, including climatology, time evolution of key tracers, diurnal and annual cycle analyses, and extensive budget diagnostics. These features help identify model discrepancies and enhance the representation of atmospheric chemistry in E3SM. Each self-contained diagnostic set includes dedicated scripts and documentation for ease of use. The interactive HTML output improves data accessibility, accelerating chemistry model development. Additionally, ChemDyg's flexible framework allows for customization, enabling users to create unique diagnostic sets for specific scientific contributions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

FORGE: Pre-Training Open Foundation Models for Science

Large language models (LLMs) are poised to revolutionize the way we conduct scientific research. However, both model complexity and pre-training cost are impeding effective adoption for the wider science community. Identifying suitable scientific use cases, finding the optimal balance between model and data sizes, and scaling up model training are among the most pressing issues that need to be addressed. In this study, we provide practical solutions for building and using LLM-based foundation models targeting scientific research use cases. We present an end-to-end examination of the effectiveness of LLMs in scientific research, including their scaling behavior and computational requirements on Frontier, the first Exascale supercomputer. We have also developed for release to the scientific community a suite of open foundation models called FORGE with up to 26B parameters using 257B tokens from over 200M scientific articles, with performance either on par or superior to other state-of-the-art comparable models. We have demonstrated the use and effectiveness of FORGE on scientific downstream tasks. Our research establishes best practices that can be applied across various fields to take advantage of LLMs for scientific discovery.

Yin, Junqi↗
DOE OSTI2020

MJO Teleconnections over the PNA Region in Climate Models. Part II: Impacts of the MJO and Basic State

In an assessment of 29 global climate models (GCMs), Part I of this study identified biases in boreal winter MJO teleconnections in anomalous 500-hPa geopotential height over the Pacific–North America (PNA) region that are common to many models: an eastward shift, a longer persistence, and a larger amplitude. In Part II, we explore the relationships of the teleconnection metrics developed in Part I with several existing and newly developed MJO and basic state (the mean subtropical westerly jet) metrics. The MJO and basic state diagnostics indicate that the MJO is generally weaker and less coherent and propagates faster in models compared to observations. The mean subtropical jet also exhibits notable biases such as too strong amplitude, excessive eastward extension, or southward shift. The following relationships are found to be robust among the models: 1) models with a faster MJO propagation tend to produce weaker teleconnections; 2) models with a less coherent eastward MJO propagation tend to simulate more persistent MJO teleconnections; 3) models with a stronger westerly jet produce stronger and eastward shifted MJO teleconnections; 4) models with an eastward extended jet produce an eastward shift in MJO teleconnections; and 5) models with a southward shifted jet produce stronger MJO teleconnections. The results are supported by linear baroclinic model experiments. Our results suggest that the larger amplitude and eastward shift biases in GCM MJO teleconnections can be attributed to the biases in the westerly jet, and that the longer persistence bias is likely due to the lack of coherent eastward MJO propagation.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Optimization of Energy Flow through Synthetic Metabolic Modules and Regulatory Networks in a Model Photosynthetic Eukaryotic Microbe

Photosynthetic organisms have recently gained considerable attention for a role in development of renewable energy sources. Genome-enabled systems biology methods, coupled with functional and synthetic genomics, present opportunities to develop sustainable and economical applications such as fuel production within the next 10 to 15 years. However, optimization of light-driven metabolism for biomass or biofuel production will require a detailed systems biology understanding of photosynthetic processes and cellular metabolism. Genome-scale metabolic models (GEMs) are at the core of systems analysis of cellular processes and form a common organizational framework for analyses of data resulting from functional genomics experimental work and computational studies. Therefore, there is a clear demand for high quality photosynthetic model organisms and the appropriate computational tools that enable systems analysis of light-driven metabolism. Through research conducted we expanded the currently available repertoire of photosynthetic GEMs to include the commercially valuable model diatom Phaeoctylum tricornutum. Diatoms have a peculiar and distinct evolutionary footprint and represent a major eukaryotic lineage that is taxonomically and functionally distinct from green and red algae and vascular plants. Therefore, the true potential for light-driven metabolism aimed at biofuel production remains poorly understood at a systems level for a large subset of the global diversity of photosynthetic organisms. The metabolic capabilities of P. tricornutum were comparatively modeled with those from other photosynthetic groups in order to elucidate the occurrence of metabolic traits within and between phototrophs. Additionally, this research resulted in significant extension of the COnstraints Based Reconstruction and Analysis (COBRA) Toolbox to accommodate the crucial need for infrastructure required for ‘omics data integration and analysis in the context of genome-scale models. Therefore, the proposed research achieved two important goals. First, within the broad scope of photosynthetic organisms, we functionally compared and, as a result, identified cellular processes that require optimization in order to enable deployment as biofuel feedstock. Second, the proposed research resulted in development of key computational infrastructure, which can be further extended to other biological systems, that is currently lacking but necessary for multiple ‘omics data integration.

59 BASIC BIOLOGICAL SCIENCES↗