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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Modeling Framework to Predict Melting Dynamics at Microstructural Defects in TNT-HMX High Explosive Composites

Many high explosive (HE) formulations are composite materials whose microstructure is understood to impact functional characteristics. Interfaces are known to mediate the formation of hot spots that control their safety and initiation. Here, to study such processes at molecular scales, we developed all-atom force fields (FFs) for Octol, a prototypical HE formulation comprised of TNT (2,4,6-trinitrotoluene) and HMX (octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine). We extended a FF for TNT and recasted it in a form that can be readily combined with a well-established FF for HMX. The resulting FF was extensively validated against experimental results and density functional theory calculations. We applied the new combined TNT-HMX FF to predict and rank surface and interface energies, which indicate that there is an energetic driver for coarsening of microstructural grains in TNT-HMX composites. Finally, we assess the impact of several microstructural environments on the dynamic melting of TNT crystal under ultrafast thermal loading. We find that both free surfaces and planar material interfaces are effective nucleation points for TNT melting. However, MD simulations show that TNT crystal is prone to superheating by at least 50 K on subnanosecond time scales and that the degree of superheating is inversely correlated with surface and interface energy. The modeling framework presented here will enable future studies on hot spot formation processes in accident scenarios that are governed by strong coupling between microstructural interfaces, material mechanics, momentum and energy transport, phase transitions, and chemistry.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Using a Coarse-Grained Modeling Framework to Identify Oligomeric Motifs with Tunable Secondary Structure

Coarse-grained modeling can be used to explore general theories that are independent of specific chemical detail. In this paper, we present cg_openmm, a Python-based simulation framework for modeling coarse-grained hetero-oligomers and screening them for structural and thermodynamic characteristics of cooperative secondary structures. cg_openmm facilitates the building of coarse-grained topology and random starting configurations, setup of GPU-accelerated replica exchange molecular dynamics simulations with the OpenMM software package, and features a suite of postprocessing thermodynamic and structural analysis tools. In particular, native contact analysis, heat capacity calculations, and free energy of folding calculations are used to identify and characterize cooperative folding transitions and stable secondary structures. In this work, we demonstrate the capabilities of cg_openmm on a simple 1–1 Lennard-Jones coarse-grained model, in which each residue contains 1 backbone and 1 side-chain bead. By scanning both nonbonded and bonded force-field parameter spaces at the coarse-grained level, we identify and characterize sets of parameters which result in the formation of stable helices through cooperative folding transitions. Furthermore, we show that the geometries and stabilities of these helices can be tuned by manipulating the force-field parameters.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Unraveling the 2021 Central Tennessee flood event using a hierarchical multi-model inundation modeling framework

Flood prediction systems need hierarchical atmospheric, hydrologic, and hydraulic models to predict rainfall, runoff, streamflow, and floodplain inundation. The accuracy of such systems depends on the error propagation through the modeling chain, sensitivity to input data, and choice of models. In this study, we used multiple precipitation forcings (hindcast and forecast) to drive hydrologic and hydrodynamic models to analyze the impacts of various drivers on the estimates of flood inundation depth and extent. We implement this framework to unravel the August 2021 extreme flooding event that occurred in Central Tennessee, USA. We used two radar-based quantitative precipitation estimates (STAGE4 and MRMS) as well as quantitative precipitation forecasts (QPF) from the National Weather Service Weather Prediction Center (WPC) to drive a series of models in the hierarchical framework, including the Variable Infiltration Capacity (VIC) land surface model, the Routing Application for Parallel Computation of Discharge (RAPID) river routing model, and the AutoRoute and TRITON inundation models. An evaluation with observed high-water marks demonstrates that the framework can reasonably simulate flood inundation. Despite the complex error propagation mechanism of the modeling chain, we show that inundation estimates are most sensitive to rainfall estimates. Most notably, QPF significantly underestimates flood magnitudes and inundations leading to unanticipated severe flooding for all stakeholders involved in the event. Finally, we discuss the implications of the hydrodynamic modeling framework for real-time flood forecasting.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

AI-Based Analytics and Energy Modeling Framework for Characterizing Urban Energy Systems

Developing location-specific district energy models is essential for understanding energy patterns and supporting efficient management and planning decisions. However, accurately characterizing these models remains challenging due to gaps in building characteristics and labor-intensive traditional modeling workflows. To address these challenges, we develop an AI-based framework that integrates top-down and bottom-up building energy data to automate urban energy model characterization. The framework trains multimodal deep learning models using heterogeneous ResStockTM datasets to infer missing building characteristics from varying levels of known information and generate simulation-ready inputs for district-scale energy modeling. It also employs a conditioning-based injection approach to generate ”what-if” scenarios, enabling users to explore retrofit, efficiency, and technology-upgrade pathways. Integrated within URBANoptTM, a bottom-up district energy modeling platform for simulating co-located buildings, the framework infers detailed building-level inputs required for bottom-up simulations. Both localized and generalized AI models are developed to learn relationships across categorical, numerical, and time-series data, enabling reconstruction of missing attributes and generation of targeted upgrade scenarios. We demonstrate this methodology on a residential neighborhood in Baltimore, MD, assessing internal consistency against ResStock reference data and URBANopt simulation, and comparing selected attributes against real-world building characteristics. Results show strong overall predictive accuracy in data completion and scenario generation, with localized and generalized models offering complementary trade-offs between precision and scalability. Overall, our automated framework streamlines energy modeling and provides a reliable framework for urban building energy characterization.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Floating Wind Array Ontology and Modeling Framework

While there are many tools for designing and modeling a single floating turbine, array level design and modeling has much more to consider. Designing floating wind arrays requires a coupled approach considering many variables, from bathymetry to installation and maintenance to failure and risk analysis. With all of these considerations, an array-level modeling tool is needed to quickly evaluate array designs. The Floating Array Model (FAModel) tool developed at the National Renewable Energy Laboratory was created to fill this gap in low-fidelity array modeling. FAModel is a python framework created to streamline holistic low-fidelity floating wind modeling for array-level analysis. FAModel integrates site data and models with a variety of open-source modeling tools developed by NREL, including FLORIS, RAFT, MoorPy, and anchor capacity models. The integration of these tools allows users to quickly and holistically design an array by considering forces, area analysis, visualization, annual energy production, failure modeling, and component costs.

17 WIND ENERGY↗
DOE OSTI2024

Implementation of an extensible property modeling framework in ESPEI with applications to molar volume and elastic stiffness models

Property models are becoming more widely adopted by commercial Calphad databases, but they are not nearly as common in non-commercial or traditional academic Calphad databases. A primary driver is that user-friendly Calphad modeling tools that support property models are not widely available. Here we present new property modeling capabilities that have been implemented in ESPEI (the Extensible, Self-optimizing Phase Equilibrium Infrastructure). These capabilities include both generating property model parameters from data and improvements to the algorithmic selection of the most appropriate model from a series of candidates. Additionally, two illustrative examples are given that use ESPEI to fit different property models. First, we generate molar volume model parameters for Group IV, V, and VI refractory BCC alloys based on the model by Lu et al. (2005). Second, we demonstrate the extensibility of ESPEI’s property modeling capabilities by implementing a custom PyCalphad model for BCC elastic stiffness parameters to generate and compare parameters to the ones assessed by Marker et al. (2018) using the same data. Property models generated by ESPEI can be used in PyCalphad or further optimized with uncertainty quantification using ESPEI.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Implementation of a Quasi-3D Multiscale Modeling Framework to ACME

Representation of unresolved cloud processes has been one of the most challenging problems in numerical modeling of the atmosphere. During the last decades, considerable efforts have been spent to better represent the collective effects of those processes in terms of resolved scales (see Arakawa 2004 for a review). Still, the progress on this problem has been unacceptably slow as pointed out by Randall et al. (2003). The large part of the difficulty is inherent in the artificial separation of atmospheric processes into the explicitly simulated resolved scales and the highly parameterized subgrid scales. Arakawa (2004) and Arakawa et al. (2011) suggested two plausible approaches to eliminate the problem of artificial separation ofatmospheric processes: “parameterize everything” and “resolve everything”.

58 GEOSCIENCES↗
DOE OSTI2026

Foundation model framework for all tasks involving jet physics

Foundation models use large datasets to build an effective representation of data that can be deployed on diverse downstream tasks. Previous research developed the omnilearn foundation model for jet physics, using unique properties of particle physics, and showed that it could significantly advance discovery potential across collider experiments. This paper introduces a major upgrade, resulting in the omnilearned framework. This framework has three new elements: (1) updates to the model architecture and training, (2) using over 1 × 10 9 jets used for training, and (3) providing well-documented software for accessing all datasets and models. We demonstrate omnilearned with three representative tasks: top-quark jet tagging with the community delphes-based benchmark dataset, b tagging with ATLAS full simulation, and anomaly detection with CMS experimental data. In each case, omnilearned is the state of the art, further expanding the discovery potential of past, current, and future collider experiments.

Bhimji, Wahid [Lawrence Berkeley National Laborato↗
DOE OSTI2021

A machine-learning inverse model framework for rapid forecasting and history matching in unconventional reservoirs

Model-based optimization for real-time forecasting in unconventional reser-voirs requires novel methods and work?ows since the strategies and work?ows used in conventional reservoirs are either inapplicable, or prohibitively expen-sive and time-consuming. Insu?cient site data and computational expense of high-?delity simulations mean that work?ows with high-?delity simulations are not ideal for usage in comprehensive uncertainty quanti?cation stud-ies that require 1000s of forward model runs. We present an alternative, novel work?ow for unconventional reservoirs, based on the interplay between reduced-order models and machine-learning. Our physics-informed machine-learning (PIML) work?ow addresses the challenges to real-time reservoir management in uncoventionals, namely lack of data (the time-frame for which the wells have been producing), and computational expense of high-?delity modeling. We use the machine-learning paradigm of transfer-learning to bind together fast but less accurate reduced-order models with slow, but accurate high-?delity models and circumvent the di?culties inherent in the current state-of-the-art for unconventionals. Such a PIML work?ow, grounded in physics, is a viable candidate for real-time history matching and production forecasting in a fractured shale gas reservoir. The signi?cance of our approach is that while it is developed for a particu-lar well and site in the Marcelus Shale gas reservoir of the Appalachian basin (MSEEL), it is not wedded to it. We expect the same work?ow can be ap-plied to other shale formations (e.g., Woodford, Barnett, Utica, EagleFord) should site-data become available, using the same set of machine-learning techniques from transfer learning. Some ?ne-tuning (or minimal retraining of the neural networks) will be required to transfer knowledge across shale gas sites/formations but it is a clearly superior alternative to developing a new machine-learning model altogether when considering a di?erent site.

Srinivasan, Shriram↗
DOE OSTI2021

Modeling Framework for Bulk Electric Grid Impacts from HEMP E1 and E3 Effects (Tasks 3.1 Final Report)

This report presents a framework to evaluate the impact of a high-altitude electromagnetic pulse (HEMP) event on a bulk electric power grid. This report limits itself to modeling the impact of EMP E1 and E3 components. The co-simulation of E1 and E3 is presented in detail, and the focus of the paper is on the framework rather than actual results. This approach is highly conservative as E1 and E3 are not maximized with the same event characteristics and may only slightly overlap. The actual results shown in this report are based on a synthetic grid with synthetic data and a limited exemplary EMP model. The framework presented can be leveraged and used to analyze the impact of other threat scenarios, both manmade and natural disasters. This report d escribes a Monte-Carlo based methodology to probabilistically quantify the transient response of the power grid to a HEMP event. The approach uses multiple fundamental steps to characterize the system response to HEMP events, focused on the E1 and E3 components of the event. 1) Obtain component failure data related to HEMP events testing of components and creating component failure models. Use the component failure model to create component failure conditional probability density function (PDF) that is a function of the HEMP induced terminal voltage. 2) Model HEMP scenarios and calculate the E1 coupled voltage profiles seen by all system components. Model the same HEMP scenarios and calculate the transformer reactive power consumption profiles due to E3. 3) Sample each component failure PDF to determine which grid components will fail, due to the E1 voltage spike, for each scenario. 4) Perform dynamic simulations that incorporate the predicted component failures from E1 and reactive power consumption at each transformer affected by E3. These simulations allow for secondary transients to affect the relays/protection remaining in service which can lead to cascading outages. 5) Identify the locations and amount of load lost for each scenario through grid dynamic simulation. This can be an indication of the immediate grid impacts from a HEMP event. In addition, perform more detailed analysis to determine critical nodes and system trends. 6) To help realize the longer-term impacts, a security constrained alternating current optimal power flow (ACOPF) is run to maximize critical load served. This report describes a modeling framework to assess the systemic grid impacts due to a HEMP event. This stochastic simulation framework generates a large amount of data for each Monte Carlo replication, including HEMP location and characteristics, relay and component failures, E3 GIC profiles, cascading dynamics including voltage and frequency over time, and final system state. This data can then be analyzed to identify trends, e.g., unique system behavior modes or critical components whose failure is more likely to cause serious systemic effects. The proposed analysis process is demonstrated on a representative system. In order to draw realistic conclusions of the impact of a HEMP event on the grid, a significant amount of work remains with respect to modeling the impact on various grid components.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Quantile regression-enriched event modeling framework for dropout analysis in high-temperature superconductor manufacturing

High-temperature superconductor (HTS) tapes have shown promising characteristics of high critical current, which are prerequisites for applications in high-field magnets. Due to the unstable growth conditions in the HTS manufacturing process, however, the frequent occurrences of dropouts in the critical current impede the consistent performance of HTS tapes. To manufacture HTS tapes with large scale, high yield, and uniform performance, it is essential to develop novel data analysis approaches for modeling the dropouts and identifying the related important process parameters. Conventional methods for modeling recurrent events, such as the point process, require the extraction of events from quality measurements. As the critical current is a continuous process, it may not comprehensively represent the drop patterns by transforming the time-series measurements into a set of events. Here, to solve this issue, we develop a novel quantile regression-enriched event modeling (QREM) framework that integrates the non-homogeneous Poisson process for modeling the occurrence of dropouts and the quantile regression for capturing the drop patterns. By incorporating the feature selection and regularization, the proposed framework identifies a set of significant process parameters that can potentially cause the dropouts of HTS tapes. The proposed method is tested on real HTS tapes produced using an advanced manufacturing process, successfully identifying important parameters that influence dropout events including the substrate temperature and voltage. The results demonstrate that the proposed QREM method outperforms the standard point process in predicting the occurrence of dropouts.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

A New Modeling Framework for Geothermal Operational Optimization with Machine Learning (GOOML)

Geothermal power plants are excellent resources for providing low carbon electricity generation with high reliability. However, many geothermal power plants could realize significant improvements in operational efficiency from the application of improved modeling software. Increased integration of digital twins into geothermal operations will not only enable engineers to better understand the complex interplay of components in larger systems but will also enable enhanced exploration of the operational space with the recent advances in artificial intelligence (AI) and machine learning (ML) tools. Such innovations in geothermal operational analysis have been deterred by several challenges, most notably, the challenge in applying idealized thermodynamic models to imperfect as-built systems with constant degradation of nominal performance. This paper presents GOOML: a new framework for Geothermal Operational Optimization with Machine Learning. By taking a hybrid data-driven thermodynamics approach, GOOML is able to accurately model the real-world performance characteristics of as-built geothermal systems. Further, GOOML can be readily integrated into the larger AI and ML ecosystem for true state-of-the-art optimization. This modeling framework has already been applied to several geothermal power plants and has provided reasonably accurate results in all cases. Therefore, we expect that the GOOML framework can be applied to any geothermal power plant around the world.

15 GEOTHERMAL ENERGY↗
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

Behavior, Energy, Autonomy, Mobility Modeling Framework (BEAM) v1.0

The Behavior, Energy, Autonomy, and Mobility (BEAM) model is an integrated, agent-based travel demand simulation framework. Individual agents express preferences through a utility- maximizing evolutionary algorithm that minimizes each individual’s cost and time spent traveling via diverse modal options, including the competition for scarce supply resources such as parking spaces and charging infrastructure. BEAM simulates the essential elements that compose a dynamic transportation system. From the road network, parking and charging infrastructure, to the transit system and a synthetic population with plans and preferences, the virtual system is an amalgamation of multiple spatially resolved layers that together represent an integrated transportation system. BEAM is an extension to the MATSim (Multi-Agent Transportation Simulation) model, where agents employ reinforcement learning across successive simulated days to maximize their personal utility through plan mutation (exploration) and selecting between previously executed plans (exploitation). The BEAM model shifts some of the behavioral emphasis in MATSim from across-day planning to within- day planning, where agents dynamically respond to the state of the system during the mobility simulation. In BEAM, agents can plan across all major modes of travel including driving, walking, biking, transit, and demand-responsive ride hailing. It is designed to integrate with other open source transportation models, such as ActivitySim.

Lazarus, Jessica↗
DOE OSTI2021

A Modularized Urban Scale Building Energy Modeling Framework Designed with An Open Mind

In recent years, physics-based building energy modeling (BEM) has started being used to evaluate the performance of buildings in the context of connected communities and on an urban scale to study their aggregated energy use, interactions, and impacts on the energy supply infrastructure and environment. The development of urban-scale BEM solutions needs extensive effort. Existing attempts tend to focus on different aspects of BEM on an urban scale, such as collecting as-built building data from different information sources, integrating geometry modeling with geographic information systems (GISs), representing operational and occupancy profiles, automating workflow, processing and visualizing the results, and conducting large-scale simulations. Urban-scale BEM development would benefit from multi-disciplinary research areas and from an open platform to adopt advancements on data sources and tools. For these purposes, this research proposes a modularized bottom-up model creation and simulation framework that is built on the state-of-the-art BEM tools and can accommodate different building stock data. This framework uses a standardized schema to describe building design and operational characteristics, and it can be instantiated from different building survey datasets with heterogeneous structures. The paper demonstrates how thousands of surveyed buildings from the 2012 U.S. Energy Information Administration’s Commercial Buildings Energy Consumption Survey (CBECS) were one-to-one converted to EnergyPlus models through the schema and the model generation process, then simulated with distributed computing, and their results are summarized.

Lei, Xuechen↗
DOE OSTI2022

GeN-ROM—An OpenFOAM®-based multiphysics reduced-order modeling framework for the analysis of Molten Salt Reactors

This work presents a projection-based multiphysics Model Order Reduction (MOR) framework for the analysis of nuclear systems and its application to parametric simulations of Molten Salt Reactors (MSR). The framework, named GeN-ROM, is developed using OpenFOAM® and employs a Proper Orthogonal Decomposition aided Reduced-Basis technique (POD-RB). It can be used to reduce steady-state and transient multiphysics problems involving parametric fluid dynamics, heat exchange, and neutronics phenomena. For the treatment of structural elements in the hydraulic systems, a porous medium approach has been adopted. The reduction process is data-driven and snapshot information is extracted via POD to learn the solution manifold and to build global spatial basis functions. At the data collection phase, GeN-ROM makes use of the solvers available in GeN-Foam, a similarly OpenFOAM®-based multiphysics framework developed for the analysis of nuclear reactors. The global bases are used both to approximate the solution fields and to project the full-order equations onto lower-dimensional subspaces, thus considerably reducing the number of unknowns in a numerical system. This reduction leads to significant computational speedups, which is ideal for multi-query applications such as uncertainty quantification or design optimization. The developed tool has been tested using a 2D multiphysics model of the Molten Salt Fast Reactor (MSFR) with steady-state and transient scenarios, with speedups on the order of 10 – 10 5 .

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

A Phenomenological Thermal Spray Wall Interaction Modeling Framework Applied to a High Temperature Ignition Assistant Device

Airborne compression ignition engines must operate with reliable ignition systems to achieve proper ignition at every cycle, particularly at high altitudes. Glow-plug-based ignition-assistant (IA) devices can provide the necessary energy to preheat the fuel and ensure ignitability of the fuel-air mixture. Ignitability of liquid sprays can be facilitated via direct impingement onto the hot IA surface, however this comes with adverse effects on the IA durability. Therefore, optimizing an IA’s design requires detailed understanding of the physics of fuel spray impingement of superheated surfaces. While spray impingement on relatively low wall temperatures has been extensively studied and appropriate numerical models have been proposed through the years, fundamental understanding of high-speed liquid spray impingement on superheated walls is still elusive. This work aims to formulate a phenomenological thermal spray-wall interaction framework for modeling the film-boiling-induced heat transfer, atomization, and dispersion of fuel spray droplets impinging onto a superheated IA device. A qualitative comparison of the new phenomenological model is performed against optical experiments from the literature of an F-24 fuel spray injected onto an IA device located 12 mm away from the injector tip. The temperature of the IA was set at 1400 K. The fuel injection pressure was 400 bar, while the ambient gas pressure and temperature were 30 bar and 800 K, respectively. The performance of the phenomenological model is evaluated in comparison with two other state-of-art models from the literature. A qualitative analysis of the different spray and fuel-air mixture characteristics is performed to outline the differences in the predictions offered by the new phenomenological model and the two state-of-art spray-wall interaction models.

droplet dispersion↗