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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 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Graph-Based Representations and Applications to Process Simulation

Rapid and robust convergence of a process flowsheet is critical to enable large-scale simulations that address core scientific questions related to process design, optimization, and sustainability. However, due to the highly coupled and nonlinear nature of chemical processes, efficiently solving a flowsheet remains a challenge. In this work, we show that graph representations of the underlying physical phenomena in unit operations may help identify potential avenues to systematically reformulate the network of equations and enable more robust topology-based convergence of flowsheets. To this end, we developed graph abstractions of the governing equations of vapor-liquid and liquid-liquid equilibrium separation equipment. These graph abstractions consist of a mesh of interconnected variable nodes and equation nodes that are systematically generated through PhenomeNode, a new open-source library in Python developed in this study. We show that partitioning the graph into separate mass, energy, and equilibrium subgraphs can help decouple nonlinearities and guide decomposition algorithms. By employing the graph abstraction on an industrial separation process for separating glacial acetic acid from water, we implemented a new block decomposition scheme in BioSTEAM and demonstrated that this can accelerate convergence over a traditional sequential modular approach.

Distillation↗
DOE OSTI2025

Application-specific machine-learned interatomic potentials: exploring the trade-off between DFT convergence, MLIP expressivity, and computational cost

Machine-learned interatomic potentials (MLIPs) are revolutionizing computational materials science and chemistry by offering an efficient alternative to ab initio molecular dynamics (MD) simulations. However, fitting high-quality MLIPs remains a challenging, time-consuming, and computationally intensive task where numerous trade-offs have to be considered, e.g., How much and what kind of atomic configurations should be included in the training set? Which level of ab initio convergence should be used to generate the training set? Which loss function should be used for fitting the MLIP? Which machine learning architecture should be used to train the MLIP? The answers to these questions significantly impact both the computational cost of MLIP training and the accuracy and computational cost of subsequent MLIP MD simulations. In this study, we use a configurationally diverse beryllium dataset and quadratic spectral neighbor analysis potential. We demonstrate that joint optimization of energy versus force weights, training set selection strategies, and convergence settings of the ab initio reference simulations, as well as model complexity can lead to a significant reduction in the overall computational cost associated with training and evaluating MLIPs. This opens the door to computationally efficient generation of high-quality MLIPs for a range of applications which demand different accuracy versus training and evaluation cost trade-offs.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Surrogate modeling of Monte Carlo radiation transport with convolutional neural networks for shielding optimization

Here, we present a machine learning (ML)-based surrogate model using convolutional neural networks (CNN) designed to emulate the attenuation of neutron fields as they pass through various shielding materials. This model can compute the outgoing neutron flux almost instantaneously and achieves reasonable accuracy compared to traditional Monte Carlo (MC)-based codes, which are computationally intensive. This emulator alleviates the complexity of neutron radiation transport through shielding materials by reducing the dimensionality and enables shielding optimization for a known radiation environment. This optimization process, which would have taken an unrealistic timeline due to several complex radiation transport simulations, can now be achieved in minutes, thus increasing computational capabilities in radiation shielding assessment. We demonstrate the applications of this emulator in computing effective dose rates and optimizing shielding solutions for a heavy-ion accelerator facility, such as the Facility for Rare Isotope Beams, where secondary neutrons produced via beam interactions dominate the radiation environment.

accelerator shielding↗
DOE OSTI2025

Prospects for silvicultural enhancement of fire resistance in mesic westside forests of the Pacific Northwest

Increasing wildfire activity in mesic, temperate Pacific Northwest forests west of the Cascade Range crest has stimulated interest in understanding whether alternative forest management practices could reduce risk of stand-replacing fire. To explore how management can enhance fire resistance in these forests and assess tradeoffs among resistance enhancement, carbon sequestration and storage, and economic returns, we conducted 40-year simulations of stand development with BioSum, a framework for conducting landscape analysis with the Forest Vegetation Simulator (FVS), utilizing a statistically representative and spatially balanced sample of Forest Inventory and Analysis (FIA) plots. Simulation outcomes under business-as-usual silviculture were contrasted with fire-aware silviculture, and treatment optimization logic was developed and applied to represent landscape-scale outcomes under business-as-usual and fire-focused management scenarios. Simulation results indicate that fire-aware prescriptions and fire-focused management can meaningfully enhance stand- and landscape-scale fire resistance of westside forests under less than extreme fire weather, but at the cost of lower economic returns and reduced net carbon storage and sequestration over the 40-year analysis window. Shifting from business-as-usual regeneration harvests with short rotations to fire-aware, episodic selection harvest improved fire resistance the most, especially in young privately-owned forests, and with only modest tradeoffs in carbon and economic outcomes. While fire-aware treatments generally reduced net present value from forest operations over business-as-usual, most treatments still generated positive net present value and could be implemented without subsidy. Fire-aware prescriptions that removed and utilized non-merchantable harvest residues instead of burning them, via either pile or broadcast burning, partially mitigated carbon emissions associated with fire-aware treatments, with about the same improvement in fire resistance. Given the currently limited institutional and financial capacity to implement fire resistance enhancing treatments at scale, the insights from this analysis may aid managers seeking to elevate fire resistance to prioritize where and how to manage.

Science & Technology - Other Topics↗
DOE OSTI2026

Optimizing time integration for accurate recovery of shockwave interface location in radiography

We present simulations and experiments of time integrated radiographic imaging of a moving 1D shock wave front and a quantitative method for determining the statistical error in locating the shock front as a function of integration time and noise in the radiograph. We discuss the trade-off between increasing motion blur, which leads to decreased shock front location certainty, and increasing signal-to-noise, which leads to improved image quality with increasing integration time. We find an optimum integration time between a short integration time, where noise limits the error, and a long integration time, where motion blurring limits the error. This methodology can be used to tune experimental configurations to obtain the highest quality radiograph for a given experimental configuration.

Bremsstrahlung↗
DOE OSTI2026

Effect of Illumination Area on the Ultrafast Temporal Response of MSM GaN Photodiodes

We investigate the influence of spatial illumination profiles on the temporal response of metal–semiconductor–metal GaN photodiodes. Using both simulation and experimental measurements, we compare the response curves under two scenarios: illumination confined to the active area between electrodes and extended illumination beyond the contacts. The results show that limiting the beam illumination to the active region significantly sharpens the response, reducing the long decay tails associated with slow carrier drift from peripheral regions. As a result, the experimental data closely match simulation predictions, confirming that illumination geometry plays a critical role in optimizing photodiode performance for ultrafast detection applications.

Carrier drift time↗
DOE OSTI2024

Massively parallel axisymmetric fluid model for streamer discharges

A highly parallelizable fluid plasma simulation tool based upon the first-order drift-diffusion equations is discussed. Atmospheric pressure plasmas have densities and gradients that require small element sizes in order to accurately simulate the plasm resulting in computational meshes on the order of millions to tens of millions of elements for realistic size plasma reactors. To enable simulations of this nature, parallel computing is required and must be optimized for the particular problem. Here, a finite-volume, electrostatic drift-diffusion implementation for low-temperature plasma is discussed. The implementation is built upon the Message Passing Interface (MPI) library in C++ using Object Oriented Programming. The underlying numerical method is outlined in detail and benchmarked against simple streamer formation from other streamer codes. Electron densities, electric field, and propagation speeds are compared with the reference case and show good agreement. Convergence studies are also performed showing a minimal space step of approximately 4 μm required to reduce relative error to below 1% during early streamer simulation times and even finer space steps are required for longer times. Additionally, strong and weak scaling of the implementation are studied and demonstrate the excellent performance behavior of the implementation up to 100 million elements on 1024 processors. Lastly, different advection schemes are compared for the simple streamer problem to analyze the influence of numerical diffusion on the resulting quantities of interest.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Reservoir Characterization and Techno-Economic Analysis of Enhanced Geothermal and Closed-Loop Systems in the Wattenberg Field of the Denver-Julesburg Basin, Colorado

This report provides details of reservoir characterization and techno-economic analysis for enhanced geothermal systems and closed-loop geothermal systems in the Denver-Julesburg Basin Wattenberg area. The analysis contributes to the Geothermal Limitless Approach to Drilling Efficiencies (GLADE) project, a multi-institutional research initiative focused on advancing geothermal energy development by reducing drilling costs and improving the rate of penetration. The GLADE project brings together national laboratories, academic institutions, and industry partners, including the U.S. Department of Energy's Geothermal Technologies Office, Occidental Petroleum, the National Laboratory of the Rockies (NLR), Los Alamos National Laboratory, Colorado School of Mines, Louisiana State University, Texas A&M University, and several drilling technology companies. As part of this effort, NLR developed and applied slender-body theory modeling tools and the GEOPHIRES simulator to support techno-economic analysis. The slender-body theory wellbore simulator evaluated thermal performance in U-loop, Eavor-type multilateral, and enhanced geothermal system well configurations. Results indicated that an optimized single U-loop design delivers an outlet temperature of 168.8 degrees Celsius,stabilizing at a final outlet temperature of 135.3 degrees Celsius. Heat production also improved significantly, with an average thermal output of 16.9 MWth and a final thermal output of 11.0 MWth. These results provided critical baseline data for selecting optimized systems for techno-economic analysis. Building on these outputs, NLR applied the GEOPHIRES techno-economic simulator to estimate the levelized cost of electricity for both the Eavor multilateral and enhanced geothermal systems. The sensitivity analysis showed that drilling costs exert a particularly strong impact on the levelized cost of electricity of multilateral systems. Therefore, advances in drilling technology and improved drilling rates could yield significant gains in the economic performance of these systems. In this context, the GLADE project directly supports the U.S. Department of Energy's mission to reduce the cost of geothermal energy and accelerate the deployment of next-generation geothermal technologies.

15 GEOTHERMAL ENERGY↗
DOE OSTI2026

Cooperative Automated Cohort Driving on Connected Infrastructure, Arterial Roadways, and Highways: Final Project Demonstration and System-of-Systems Model Correlation

This project seeks to synergize vehicle automated driving and connectivity data to improve mobility and energy efficiency of groups of mixed vehicles operating in close proximity (vehicle cohort) on various infrastructure. A custom cellular communication network links vehicles operating as a cohort with infrastructure to a centralized system-of-systems digital twin with an AI-based optimal behavior planner. The data contained in this set are from final testing and technology demonstrations to U.S. Department of Energy staff at the American Center for Mobility. The data contain single-lane, single-light scenarios; multi-lane, multi-light arterial scenarios; and limited-access highway scenarios. All test cases were derived from simulations and replicated on the test track. The project employed two and four light-duty vehicles with connectivity and drive automation for the testing. The baseline scenario without connectivity was run under the control of the system-of-systems centralized planner but operating each vehicle with an intelligent driver model controlling the velocity, lane utilization, and vehicle gap. This was to ensure the highest compatibility with the simulation in terms of dynamic behavior. The connected cohort case utilized AI optimization to perform coordinated and cooperative control for energy, as well as safe, comfortable behavior for the cohort. The dataset is appropriately named with unconnected and connected designations, with comparisons sharing the same run index number. The included PowerPoint and PDF files describe the test setup and provide an overview of results from the project. ![image](de-EE0009209_March_2023_Data_Arterial_Scenario_Results.png)

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

A Gaussian Process-Based extended Goldak heat source model for finite element simulation of laser powder bed fusion additive manufacturing process

In this study, laser powder bed fusion (L-PBF) additive manufacturing (AM) is a key enabling technology to manufacture highly complex and integrated metallic structures. In L-PBF AM process, the melting of the metal powders and the layers underneath can be governed by either “conduction mode” or “keyhole mode”, with the keyhole mode reportedly leading to porosity and decreased strength and ductility by many studies. In part scale simulations, finite element (FE) model is often used to study the temperature distribution during printing and to predict the residual stress, where a volumetric heat flux with a Gaussian or a double ellipsoidal (Goldak) distribution is often applied as the laser heat source. However, the above heat source models can only capture the melt pool shape in the conduction mode, and fail to capture the transition to keyhole melting mode when the process parameters change. To overcome this inaccuracy, an extended Goldak heat source model is proposed by introducing a laser penetration term as a function of laser parameters obtained from a Gaussian-Process (GP) model. The model is validated by “2D pad” AlSi10Mg L-PBF experiments under a wide range of laser power, scan speed, and laser focus offset, and the results show the model successfully captures the measured melt pool shape in all conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2026

SimH 2 : an integrated techno-economic modeling framework for hydrogen pipeline infrastructure and network optimization

Large-scale hydrogen (H 2 ) pipeline transport design and network optimization have seldom been reported due to the lack of a cost model accounting for the relationship between transport cost and hydrogen mass flow rate. Here, this work introduced a system-level cost model for hydrogen pipeline transport at supercritical state and integrated it with an existing CO 2 pipeline network tool, SimCCS, for hydrogen-specific pipeline design and optimization. The Intermountain West (I-West) region of the U.S., historically dependent on fossil fuel-based economies, is chosen to demonstrate the capabilities of our H 2 pipeline cost model and transport network optimization platform called SimH 2 . Two scenarios are examined: one where the pipeline is not allowed to pass through disadvantaged communities and the other where it is permitted. The results highlight that incorporating disadvantaged-community constraints lead to longer pipeline routes and increased transport costs, reflecting the trade-offs involved in equitable infrastructure development. It is demonstrated that the newly developed SimH 2 tool not only enables the efficient design of H 2 transportation pipelines but also optimizes the network by accounting for local terrain and the presence of disadvantaged areas.

08 HYDROGEN↗
DOE OSTI2026

Machine Learning Interatomic Potentials for Modeling Framework Flexibility and Water Uptake in NbOFFIVE-1-Ni Metal–Organic Framework

Metal–organic frameworks (MOFs), with their distinctive porous structures and tunable chemical properties, have shown immense promise in the separation and storage of gases. Currently, the accurate simulation of their adsorptive properties remains challenging, especially for systems where the molecules fit very tightly into the pores. Traditional simulation methods often approximate the frameworks as rigid and do not account for the framework flexibility seen in materials such as NbOFFIVE-1-Ni. First-principles molecular dynamics (FPMD) simulations offer the desired accuracy in modeling this flexibility but are limited by their extensive computational demands, rendering them impractical for long simulations. Conversely, classical force field-based simulations offer computational efficiency but lack the necessary accuracy. Here, to break this accuracy-efficiency trade-off, we have developed machine learning interatomic potentials trained on energies and forces from FPMD to model the framework flexibility of NbOFFIVE-1-Ni in the presence of water over nanosecond time scales. Furthermore, by integrating MLIP-driven molecular dynamics (MLIP-MD) with grand canonical Monte Carlo (GCMC) simulations, we further incorporated framework flexibility into adsorption predictions, yielding water adsorption isotherms that better align with experimental data compared to those of conventional GCMC simulations. These advances offer new opportunities for the design and optimization of MOFs in gas storage and separation applications.

adsorption↗
DOE OSTI2024

Mitigating urban heat island and enhancing indoor thermal comfort using terrace garden

The United Nations advocates for sustainable urban planning and design, emphasizing green infrastructure initiatives to mitigate urban heat island effects and enhance the resilience and livability of cities globally. To address urban heat challenges, a study was conducted in Chennai, India, from April to June 2023. The study focused on assessing temperature dynamics on a building's terrace by comparing a well-maintained garden area with an exposed region. Temperature and humidity sensors were deployed in both the garden and exposed areas of the terrace, as well as within rooms beneath it, to monitor hourly temperature fluctuations. The findings indicate a significant reduction in internal room temperatures in areas with rooftop gardens, ranging from 4 to 11 °C, depending on the time of year and sun's position, compared to rooms with fully exposed roof configurations. Additionally, simulation studies were performed to validate these findings, suggesting that optimizing the distribution of soil beds and plant density across the roof could yield an additional temperature reduction of 3–4 °C, resulting in an overall difference of up to 14–15 °C. The study highlights the efficacy of rooftop gardens in providing cooling effects during daylight hours and maintaining temperature parity post-sunset. Through analysis of sensor data, the research elucidates the intricate relationship between green infrastructure and thermal comfort, offering insights for energy-efficient building design and resilient urban planning. The findings underscore the potential of rooftop gardens in fostering a more comfortable, energy-efficient, and sustainable urban living environment.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

New methods and simulations for cosmogenic induced spallation removal in Super-Kamiokande-IV

Radioactivity induced by cosmic muon spallation is a dominant source of backgrounds for 𝒪⁡(10 MeV) neutrino interactions in water Cherenkov detectors. In particular, it is crucial to reduce backgrounds to measure the solar neutrino spectrum and find neutrino interactions from distant supernovae. In this paper we introduce new techniques to locate muon-induced hadronic showers and efficiently reject spallation backgrounds. Applying these techniques to the solar neutrino analysis with an exposure of 2790 × 22.5 kton · day increases the signal efficiency by 12.6%, approximately corresponding to an additional year of detector running. Furthermore, we present the first spallation simulation at Super-Kamiokande, where we model hadronic interactions using fluka. The agreement between the isotope yields and shower pattern in this simulation and in the data gives confidence in the accuracy of this simulation, and thus opens the door to use it to optimize muon spallation removal in new data with gadolinium-enhanced neutron capture detection.

muons↗
DOE OSTI2024

eGridGPT: Trustworthy AI in the Control Room

This report outlines the synergy between human decision making and generative artificial intelligence (GenAI), where GenAI supports power system operators by analyzing procedures, suggesting actions, simulating scenarios with physics-based digital twins, and recommending optimal decisions. This report is the first research effort to apply large language models (LLMs), a type of GenAI, in the power grid control room. The authors describe the Electric Grid Generative Pretrained Transformer (eGridGPT), an LLM that virtually assists system operators. Developed with cybersecurity and regulatory requirements in mind, eGridGPT represents an opportunity to responsibly evolve control room technologies to meet the needs of a rapidly changing grid. As an innovative concept, eGridGPT seeks to spearhead productive discussions about the advanced technologies in the control room of the future amid the transition to clean energy.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

CSP Systems Analysis 2022-2024 (Final Technical Report)

The CSP Systems Analysis project estimates the current market cost of CSP subsystems and technologies for use by the DOE Program and within NREL analysis tools. The project addresses upgrades to NREL's System Advisor Model (SAM) related to CSP, as well as development of new modules within SAM to expand the types of CSP systems that can be simulated and new tools for evaluating CSP subsystem performance or optimizing CSP system layouts, for example, SolarPILOT and SolTrace. The project evaluates the potential cost and performance of new CSP-relevant technologies and generally includes assessment of CSP technologies in support of the DOE subprogram. A primary goal of the CSP System Analysis project is to provide timely and accurate cost data to the DOE to assess the current state of CSP technologies as well as predict performance and cost for pre-commercial and emerging technologies that may impact the industry. Prior work in this task has produced technology cost reports and roadmaps for DOE and highlighted promising research paths that could reduce overall CSP cost, such as the supercritical CO2 power cycle and molten-salt trough systems. CSP Systems Analysis produces modeling tools to evaluate the performance of CSP systems, subsystems, or components, and journal articles, conference papers, technical reports and databases to disseminate information to the CSP industry. CSP technology costs are estimated and tracked using these tools as well as analysis of literature and industry sources. The CSP modeling tools and NREL analysis results are used by researchers; government, financial, and industry analysts; and other CSP stakeholders. The purpose of this final technical report is to summarize the key accomplishments of the past three years of this project. The project was divided into seven separate tasks, and in what follows, we describe the background, objectives, key accomplishments, and path forward for each task within the project, with one section of this report summarizing each task.

14 SOLAR ENERGY↗
DOE OSTI2026

Fundamental Algorithmic Research for Quantum Computing (FAR‐QC) (Final report)

This document is the final technical report for the "Fundamental Algorithmic Research for Quantum Computing" (FAR-QC) project at Dartmouth College (PI: J. Whitfield, co-PI: L. Viola). It details the project's primary scientific accomplishments from 2019 to 2025, focusing on advances in quantum simulation algorithms, resource-efficient fermionic encodings, bosonic topology, and optimization methods for near-term quantum devices. The report also summarizes project impacts, including software development (Quiqbox.jl), workforce training, and a complete list of resulting publications.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Design of a Preliminary Family of Airfoils for High Reynolds Number Wind Turbine Applications

For the past 30 years, offshore wind turbines exhibited a continual pattern of growth that is expected to continue as the industry pushes for higher efficiency. Current designs for the next generation of wind turbines are so large that the chordwise Reynolds number of the blades is well beyond the design range of existing open-source airfoil families. This paper presents a preliminary family of new airfoils designed specifically for the needs of these next-generation offshore turbines, ranging from 21% thick to 30% thick with operating Reynolds numbers between 12 million and 18 million. These airfoils are intended to be alternative to the FFA airfoils that are commonly used on reference turbines such as the IEA 15MW and 22MW designs. In this work, airfoil performance metrics and design targets are developed, the design process is outlined, an optimization scheme is presented, and finally the airfoils and their simulated performance are compared to existing baselines. Lift to drag ratios in a clean condition were improved by up to 49.3% from the baseline FFA airfoil, and rough condition lift to drag ratio was improved by up to 9.3%. It is estimated that the cumulative improvements provided by this airfoil family would result in an approximately 1% increase of Annual Expected Power (AEP) for the 22 MW turbine compared to the current baseline.

airfoils↗