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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 OSTI2022

Posterior Regularized Bayesian Neural Network

Traditional NNs often lack the ability for uncertainty quantification. Bayesian NNs(BNNs) could help measure the confidence level by using distributions in NNs modeling. Besides, knowledge is commonly available and could improve the performance of BNNs if it can be properly incorporated. In this work, we propose a novel Posterior-Regularized BNN(PR-BNN) model by incorporating soft and hard constraints as a posterior regularization term. We also propose an augmented Lagrangian method and stochastic optimization algorithm for efficient updating via Monte Carlo sampling. The simulations and case studies in solar energy prediction have shown the performance improvement of the proposed model over traditional BNNs.

14 SOLAR ENERGY↗
DOE OSTI2023

Neural network surrogate models for equations of state

Equation of state (EOS) data provide necessary information for accurate multiphysics modeling, which is necessary for fields such as inertial confinement fusion. Here, we suggest a neural network surrogate model of energy and entropy and use thermodynamic relationships to derive other necessary thermodynamic EOS quantities. We incorporate phase information into the model by training a phase classifier and using phase-specific regression models, which improves the modal prediction accuracy. Our model predicts energy values to 1% relative error and entropy to 3.5% relative error in a log-transformed space. Although sound speed predictions require further improvement, the derived pressure values are accurate within 10% relative error. Our results suggest that neural network models can effectively model EOS for inertial confinement fusion simulation applications.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Finite-Temperature Structures of Supported Subnanometer Catalysts Inferred via Statistical Learning and Genetic Algorithm-Based Optimization

Single-atom catalysts (SACs) minimize noble metal utilization and can alter the activity and selectivity of supported metal nanoparticles. However, the morphology of active centers, including single atoms and subnanometer clusters of a few atoms, remains elusive due to experimental challenges. The computational cost to describe numerous cluster shapes and sizes makes direct first-principles calculations impractical. We present a computational framework to enable structure determination for single-atom and subnanometer cluster catalysts. As a case study, we obtained the low energy structures of Pd n (n = 1-21) clusters supported on CeO 2 (111), which are critical components of automobile three-way catalysts. Trained on density functional theory data, a three-dimensional cluster expansion is established using statistical learning to describe the Hamiltonian and predict energies of supported Pdn clusters of any structure. Low energy stable and metastable structures are identified using a Metropolis Monte Carlo-based genetic algorithm in the canonical ensemble at 300 K. We observe that supported single atoms sinter to form bilayer clusters and large cluster isomers share similarities in both shape and energy, and elucidate the significance of the support and microstructure on cluster stability. We discovered a simple surrogate structure-energy model, where the energy per atom scales with the square root of the average first coordination number, which can be used to estimate energies and compare the stability of clusters. Our framework, applicable to any metal/support system, fills an important methodological gap to predict the stability of supported metal catalysts in the subnanometer regime.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Long-term impact of light- and elevated temperature-induced degradation on photovoltaic arrays

Low levelized cost of electricity (LCOE) has been identified as critical for widespread adoption of photovoltaics (PV) without subsidies. Maintaining decades-long high-energy production is often an under-recognized opportunity in meeting cost goals because component lifetimes are not fully quantified at the time of manufacture. Whereas certain standardized tests minimize risk of early failure, there is little guidance to quantitatively predict degradation (or lack thereof) over decades, based on accelerated tests. In this article, we move toward bridging the understanding between indoor accelerated tests and outdoor performance data, with the goal of predicting energy yield with enough accuracy to inform financial decisions. Light- and elevated temperature-induced degradation (LETID) in p-type Si modules is analyzed in terms of impact on long-term module performance and thus LCOE. A method to predict the progression of LETID, using fixed kinetic constants and a numerical solution to the basic reaction rate equations, is detailed. Predictions are compared against both published data and that new to this study. These data include both indoor accelerated tests and fielded modules. We use the results in financial models to derive LCOE of modules in different climates with varying amounts of LETID, including uncertainty. Cost models based on the predictions indicate that LETID has a significant and climate-dependent impact on LCOE. Finally, we show that - even given the uncertainties identified in the study - these financial calculations can provide useful guidance to quantify risk based on accelerated test results. The analysis serves as an example of developing a predictive approach to PV reliability using physics of failure.

14 SOLAR ENERGY↗
DOE OSTI2025

Metal oxide candidates for thermochemical water splitting obtained with a generative diffusion model

Generative diffusion models (DMs) for inorganic crystalline materials are being actively investigated for their potential to expand the chemical and structural design spaces for known functional materials. Generative candidates are particularly useful for applications where few functional, let alone commercially viable, materials currently exist, such as metal oxides for thermochemical water-splitting, which have strict requirements for defect thermodynamics and host stability. Here, we critically examine generated metal oxides from the M ATTER G EN DM conditioned on select chemical systems for thermochemical water splitting applications. Perhaps most notably, we find that M ATTER G EN predicts a novel, thermodynamically stable, quinary metal oxide, Ba 2 SrInFeO 6 , although this compound represents an ordered and layered substitution within the same A 3 B 2 O 6 structural prototype as its two ternary end members. Detailed density functional theory calculations and spin configuration sampling for this material and its possible decomposition products—beyond what existed in M ATTER G EN training data—are required to quantitatively validate hull energy predictions and conclusions of stability. Furthermore, the material exhibits oxygen defect formation energies appropriate for thermochemical water splitting, warranting targeted investigation in an experimental validation campaign, along with other future M ATTER G EN candidates in this application space.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Energy Storage Impacts in Resilience Hubs and Other Critical Infrastructure: An Assessment Guide for Developers and Practitioners

Battery energy storage systems (BESS) deployed behind the meter at resilience hubs and other critical infrastructure can provide economic and operational value during normal operations—such as lower and more predictable energy costs—as well as resilience and security benefits during power disruptions by maintaining essential services. However, existing evaluation approaches tend to focus narrowly on engineering performance or rely on broad socio-economic frameworks that are not well suited to behind-the-meter storage. As a result, developers, utilities, and funders often lack consistent methods for defining success, quantifying benefits, and comparing outcomes across projects. This report presents a practitioner-oriented impact assessment framework for evaluating behind-the-meter BESS at resilience hubs and critical infrastructure facilities. The framework is organized into five iterative components—developing an action plan, defining project goals, identifying metrics, collecting data and measuring outcomes, and reporting and using results—and includes a structured metric architecture spanning six impact categories. Designed for real-world constraints such as limited staffing and uneven data availability, the framework was developed, applied, and refined through real projects, and is illustrated with case studies across diverse deployment contexts.

Impact Assessment↗
DOE OSTI2025

A machine learning method of modern urban building energy modeling: A case study of Chicago

Urban-scale building energy modeling is vital for urban planning. However, it can be challenging to assimilate reliable non-geometry building data for urban-scale modeling without extensive investment. Here, this study introduces a novel approach to developing modern urban-scale building energy stock data using geographic information systems and machine learning algorithms without necessarily requiring pre-supplied non-geometric metadata. The proposed framework integrates building footprint and height data to estimate gross floor areas, and matches each building to a pool of candidate records from ComStock or ResStock—filtered to the same county and ranked by geometric similarity—demonstrate a proof-of-concept case study in Chicago for predicting energy use intensity (EUI) using scalable datasets. The model achieved a mean bias error (MBE) of 0.08 kWh/m² and root mean square error (RMSE) of 14.84 kWh/m² under full metadata input for EUI prediction. With only location inputs, the model captured 69.2 % of EUI within predicted ranges. These results demonstrate the model’s potential to support early-stage urban planning, identify candidates for energy-efficient retrofits. By removing the dependency on detailed pre-surveys or extensive building metadata, the approach overcomes a key barrier in traditional urban-scale building energy modeling, illustrating a pathway toward broader and more cost-effective application, though further multi-city validation and improved treatment of pre-1925 buildings are needed.

Energy Use Intensity↗
DOE OSTI2026

Deposition Height Prediction in Directed Energy Deposition

Using 316L stainless steel as a model material, reduced-order models are developed to predict capture efficiency, deposition height, and site-specific hardness in directed energy deposition. Capture efficiency is predicted over a 15 to 55 pct range using a dimensionless number derived from processing conditions and thermophysical properties. Deposition height is predicted over a 0.3 to 1.3 mm range without in situ sensing or prior training data, using two models based on the same mass and energy-balance principles. Predictions are compared with machine learning approaches. A quantitative relationship links deposition height, primary dendrite arm spacing (PDAS), and hardness: heights of 0.3 to 1.1 mm correspond to PDAS values of 2.7 to 5.1 µm and Vickers hardness (HV) of 160 to 219. Thinner layers cool more rapidly, producing finer microstructures and higher hardness. Samples fabricated with in situ variations in deposition height exhibited up to 55 HV differences between thick and thin regions, demonstrating that local control of deposition height enables predictive, site-specific hardness within a single build. These results establish deposition height prediction as a pathway for a priori process design and property control in directed energy deposition for 316L stainless steel.

Kunkel, William [Univ. of Wisconsin, Madison, WI (↗
DOE OSTI2026

NLR Core Modeling & Decision Support Capabilities: FASTSim, RouteE, T3CO & OpenPATH

This project is part of the program area to develop and improve core capabilities for the Energy-Efficient Mobility Systems (EEMS) program that enable research, development and deployment of advanced mobility solutions and enhance the EEMS Program's ability to address system-level transportation challenges. Advancements to the Future Automotive Systems Technology Simulator (FASTSim), Route Energy Prediction Model (RouteE), Transportation Technology Total Cost of Ownership (T3CO) and Open Platform for Agile Trip Heuristics (OpenPATH) core capabilities under this project supports the overall EEMS Program goals to effectively evaluate energy and mobility impacts of future transportation technologies and services, and to identify the most promising pathways to reduce transportation costs and environmental harms, and to improve mobility access. This presentation was prepared for the 2026 Annual Merit Review of this project.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2020

Neutron-rich calcium isotopes within realistic Gamow shell model calculations with continuum coupling

Based on the realistic nuclear force of the high-precision CD-Bonn potential, we have performed comprehensive calculations for neutron-rich calcium isotopes using the Gamow shell model (GSM) which includes resonance and continuum. The realistic GSM calculations produce well binding energies, one- and two-neutron separation energies, predicting that 57 Ca is the heaviest bound odd isotope and 70 Ca is the dripline nucleus. Resonant states are predicted, which provides useful information for future experiments on particle emissions in neutron-rich calcium isotopes. Shell evolutions in the calcium chain around neutron numbers $\textit{N}$ = 32, 34, and 40 are understood by calculating effective single-particle energies, the excitation energies of the first 2 + states and two-neutron separation energies. The calculations support shell closures at 52 Ca ($\textit{N}$ = 32) and 54 Ca ($\textit{N}$ = 34) but show a weakening of shell closure at 60 Ca ($\textit{N}$ = 40). Finally, the possible shell closure at 70 Ca ($\textit{N}$ = 50) is predicted.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

How Accurate Are Simulations and Experiments for the Lattice Energies of Molecular Crystals?

Molecular crystals play a central role in a wide range of scientific fields, including pharmaceuticals and organic semiconductor devices. However, they are challenging systems to model accurately with computational approaches because of a delicate interplay of intermolecular interactions such as hydrogen bonding and Van der Waals dispersion forces. Here, by exploiting recent algorithmic developments, we report the first set of diffusion Monte Carlo lattice energies for all 23 molecular crystals in the popular and widely used X23 dataset. Comparisons with previous state-of-the-art lattice energy predictions (on a subset of the dataset) and a careful analysis of experimental sublimation enthalpies reveals that high-accuracy computational methods are now at least as reliable as (computationally derived) experiments for the lattice energies of molecular crystals. Overall, this work demonstrates the feasibility of high-level explicitly correlated electronic structure methods for broad benchmarking studies in complex condensed phase systems, and signposts a route towards closer agreement between experiment and simulation. Published by the American Physical Society 2024

Physics↗
DOE OSTI2026

Augmenting Molecular Graphs with Geometries via Machine Learning Interatomic Potentials

Accurate molecular property predictions require 3D geometries, which are typically obtained using expensive methods such as density functional theory (DFT). Here, we attempt to obtain molecular geometries by relying solely on machine learning interatomic potential (MLIP) models. To this end, we first curate a large-scale molecular relaxation dataset comprising 3.5 million molecules and 300 million snapshots. Then MLIP pre-trained models are trained with supervised learning to predict energy and forces given 3D molecular structures. Once trained, we show that the pre-trained models can be used in different ways to obtain geometries either explicitly or implicitly. First, it can be used to obtain approximate low-energy 3D geometries via geometry optimization. While these geometries do not consistently reach DFT-level chemical accuracy or convergence, they can still improve downstream performance compared to non-relaxed structures. To mitigate potential biases and enhance downstream predictions, we introduce geometry fine-tuning based on the relaxed 3D geometries. Second, the pre-trained models can be directly fine-tuned for property prediction when ground truth 3D geometries are available. Our results demonstrate that MLIP pre-trained models trained on relaxation data can learn transferable molecular representations to improve downstream molecular property prediction and can provide practically valuable but approximate molecular geometries that benefit property predictions. Our code is publicly available at: https://github.com/divelab/AIRS/.

Fu, Cong [Texas A & M Univ., College Station, TX (↗
DOE OSTI2023

Parameter-free prediction of phase transition in PbTiO 3 through combination of quantum mechanics and statistical mechanics

Thermodynamics of ferroelectric materials and their ferroelectric to paraelectric (FE-PE) transitions is commonly described by the phenomenological Landau theory and more recently by effective Hamiltonian and various potentials, all with model parameters fitted to experimental or theoretical data. Here, in this work, we show that the zentropy theory, which considers the total entropy of a system as a weighted sum of entropies of configurations that the system may experience and the statistical entropy among the configurations, can predict the FE-PE transition without fitting parameters. For PbTiO 3 , the configurations are identified as the FE configurations with 90- or 180° domain walls in addition to the ground state FE configuration without domain wall. With the domain wall energies predicted from first-principles based on density functional theory in the literature as the only inputs, the FE-PE transition for PbTiO 3 is predicted showing remarkable agreement with experiments, unveiling the microscopic fundamentals of the transition.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Simple Building Calculator

Whole building energy modeling is a powerful tool for analyzing energy use in buildings. For large buildings benefits of modeling services can easily be quantified due to the short payback period of the implemented measures. For small buildings, the upfront costs of developing robust energy models often deter building owners from investing in energy modeling services. To address this shortcoming, a ”Simple Building Calculator” (SBC) was developed. SBC uses pre-simulated results of a range of common measures over a wide range of efficiency inputs. It combines whole building simulation results with statistical modeling techniques to predict energy impact of measures very quickly. In this paper we present the modeling methodology used to develop the data supporting SBC.

Building Energy Simulation, commercial building, E↗
DOE OSTI2022

Improving Residential Building Simulations Through Large-Scale Empirical Validation

Residential building energy simulations are increasingly used for energy-efficient building design, codes and standards analysis, home certifications and ratings, utility programs, and technology assessments. Various software tools exist to perform residential building simulations, and these tools often use different models, inputs, and assumptions. This leads to inconsistencies that can undermine confidence in the predicted results. Validation of these tools can increase confidence by ensuring their accuracy and consistency. One way to validate simulation tools is through empirical testing, which compares predicted energy usage to measured utility billing data. This paper describes the process of data collection, data standardization, and empirical validation, and illustrates its use with our residential EnergyPlus (R)-based software. The data and process can be extended to other simulation tools and contribute to improving residential building simulations more broadly.

empirical validation↗
DOE OSTI2022

Deconvolving the roles of E × B shear and pedestal structure in the energy confinement quality of super H-mode experiements

Analysis of “super H-mode” experiments on DIII-D has put forward that high plasma toroidal rotation, not high pedestal, plays the essential role in achieving energy confinement quality H 98y2 >>1. Recently, super H-mode experiments with variable input torque have confirmed that high rotation shear discharges have very high levels of H 98y2 (>1.5), independent of the pedestal height, and that high pedestal discharges with low rotation shear have levels of H 98y2 only slightly above 1 (≤1.2). Although some increase in stored energy with higher pedestal occurs, the energy confinement quality mainly depends on the toroidal rotation shear, which varies according to different levels of injected neutral beam torque per particle. Here, quasi-linear gyrofluid modeling achieves a good match of the experiment when including the E×B shear; without including plasma rotation, the modeling predicts a confinement quality consistent with the empirical observation of H 98y2 ~1.2 at low rotation. Nonlinear gyrokinetic transport modeling shows that the effect of E×B turbulence stabilization is far larger than other mechanisms, such as the so-called hot-ion stabilization (T i /T e ) effect. Consistent with these experimental and modeling results are previous simulations of the ITER Baseline Scenario using a super H-mode pedestal solution, which showed the potential to exceed the Q=10 target if the pedestal density could be increased above the Greenwald limit. A close look at these simulations reveals that the predicted energy confinement quality is below 1 even at the highest pedestal pressure. The improvement in Q at higher pedestal density is due to the improved fusion power generation at the higher core density associated with higher pedestal density, not to an improved energy confinement quality.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Real Time Predictive and Adaptive Hybrid Powertrain Control Development via Neuroevolution

The real-time application of powertrain-based predictive energy management (PrEM) brings the prospect of additional energy savings for hybrid powertrains. Torque split optimal control methodologies have been a focus in the automotive industry and academia for many years. Their real-time application in modern vehicles is, however, still lagging behind. While conventional exact and non-exact optimal control techniques such as Dynamic Programming and Model Predictive Control have been demonstrated, they suffer from the curse of dimensionality and quickly display limitations with high system complexity and highly stochastic environment operation. This paper demonstrates that Neuroevolution associated drive cycle classification algorithms can infer optimal control strategies for any system complexity and environment, hence streamlining and speeding up the control development process. Neuroevolution also circumvents the integration of low fidelity online plant models, further avoiding prohibitive embedded computing requirements and fidelity loss. This brings the prospect of optimal control to complex multi-physics system applications. The methodology presented here covers the development of the drive cycles used to train and validate the neurocontrollers and classifiers, as well as the application of the Neuroevolution process.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2020

Charge Management for an Inductively Charged On-Demand Battery-Electric Shuttle Service with High Penetration of Renewable Energy

This paper presents a charge management control strategy for an on-demand battery-electric shuttle van operating at the National Renewable Energy Laboratory (NREL) campus and supported by day-time inductive charging at the vehicle's waiting spot. A new control algorithm has been proposed for reducing the demand charge costs incurred from wireless charging of the on-demand shuttle. A custom controller has been developed to monitor the shuttle, wireless charger, renewable energy generation, and various loads at NREL's campus, and regulate charging behavior for demand response. The intermittent renewable generation and sporadic operation of the on-demand shuttle service contribute to a high level of uncertainty in expected campus load profile, which must be carefully managed. The control algorithm predicts energy profile to estimate the mobility needs of the vehicle and maintain uninterrupted service during operation while still minimizing peak demand. The proposed controller has been designed and optimized using a Simulink model for the entire system. Next, it has been implemented and tested in real-time on the NREL campus. Two primary vehicle-use cases, charge sustaining and charge depletion operation, are tested under different load profiles and drive cycles to assess the controller's effectiveness at reducing peak demand and therefore demand charges. The proposed controller showed robust performance under different driving scenarios with high correlation between simulated and experimental data. The results showed that proper demand response can be achieved with an average of 94% reduction of charging loads during peak demand events.

ADVANCED PROPULSION SYSTEMS,ENERGY STORAGE↗