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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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Sensitivity of tropical orographic precipitation to wind speed with implications for future projections

Abstract. Some of the rainiest regions on Earth lie upstream of tropical mountains, where the interaction of prevailing winds with orography produces frequent precipitating convection. Yet the response of tropical orographic precipitation to the large-scale wind and temperature variations induced by anthropogenic climate change remains largely unconstrained. Here, we quantify the sensitivity of tropical orographic precipitation to background cross-slope wind using theory, idealized simulations, and observations. We build on a recently developed theoretical framework that characterizes the orographic enhancement of seasonal mean precipitation, relative to upstream regions, as a response of convection to cooling and moistening of the lower free troposphere by stationary orographic gravity waves. Using this framework and convection-permitting simulations, we show that higher cross-slope wind speeds deepen the penetration of the cool and moist gravity wave perturbation upstream of orography, resulting in a mean rainfall increase of 20 % (m s−1)−1 to 30 % (m s−1)−1 increase in cross-slope wind speed. Additionally, we show that orographic precipitation in five tropical regions exhibits a similar dependence on changes in cross-slope wind at both seasonal and daily timescales. Given next-century changes in large-scale winds around tropical orography projected by global climate models, this strong scaling rate implies wind-induced changes in some of Earth's rainiest regions that are comparable with any produced directly by increases in global mean temperature and humidity.

Nicolas, Quentin (ORCID:000000024116973X)↗
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

Enabling Scale-Up Through Multi-Fidelity Adaptive Computing

We present ideas from our ongoing work in adaptive computing - an optimization framework that allows us to strategically deploy various fidelity level experiments and simulations to guide decision making. The framework aims to enable uncertainty quantified scale-up of simulations and experiments, which causes increased complexity. A key feature of the framework is the integration of user-specified local model trustworthiness estimates. Adaptive sampling strategies allow us to optimally exploit the multiple fidelity level information and trustworthiness measures to arrive at the best decisions within a highly limited budget of objective function evaluations.

adaptive sampling↗
DOE OSTI2026

Scientific Discovery with Physics-Informed System Identification (Abbreviated Report)

My fellowship research focused on making physics-based simulations faster and more useful through machine learning. Many problems in science and engineering are governed by partial differential equations, but high-fidelity simulations are often too expensive to run repeatedly. I worked on improving Latent Space Dynamics Identification (LaSDI), a reduced-order modeling framework that compresses large simulation data sets into a smaller representation and then learns how that representation evolves over time. The motivation was to develop reduced models that remain accurate for more challenging systems, especially when predictions must remain reliable over long time intervals or when the underlying dynamics are more complicated than standard methods can easily handle. I also contributed to related work on Quandary, a high-performance software effort for simulation and control of open quantum systems, before focusing primarily on Latent Space Dynamics Identification methods. The main outcomes of the fellowship were two new algorithms (both of which were published), Rollout-LaSDI and Higher-Order LaSDI, together with supporting work on multi-stage Latent Space Dynamics Identification. Rollout-LaSDI improved long-term prediction by training the model to stay accurate over extended time horizons, and Higher-Order LaSDI broadened the method so it could model systems with higher-order time dynamics. My contributions to multistage Latent Space Dynamics Identification also helped show that its later training stages could be simplified without losing effectiveness, and that this behavior held across different model architectures and training strategies. Taken together, these advances improved the accuracy, flexibility, and practical value of reduced-order modeling tools for computational science.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Trusted Simulation: Considering Model Quality in the Context of User Trust

A high‐quality simulation model should help its users to easily and appropriately calibrate their trust in the model. Traditional evaluation metrics such as validation and robustness are necessary but insufficient for this task. Trust calibration depends on factors like the model's transparency, applicability to intended use, usability, reputation, and consideration of potential bias. This article proposes a framework for designing and evaluating system dynamics models by considering factors that contribute to the proper calibration of user trust. This framework takes inspiration from trusted artificial intelligence, broadening our traditional concept of model quality and explicitly focusing on what users need to consider a model trustworthy and to understand the model's relevance to its intended purpose. The trusted simulation framework can improve our integration of model quality activities throughout the modeling process, leading to more impactful and better‐targeted model design, development, and evaluation.

Naugle, Asmeret Bier [Sandia National Laboratories↗
DOE OSTI2025

Turbulence simulations of drift-Alfvén wave effects on edge-localized modes and divertor target heat flux width

A series of BOUT++ turbulence simulations are performed for two Pre-Fusion Power Operation (PFPO-1,2) phases of the ITER Research plan proclaimed in 2019. Linear simulation results show that PFPO-1 is unstable to Peeling-ballooning modes (PB), while the PFPO-2 is unstable to the coupling of PB and Drift-Alfvén wave (DAW) instabilities. The linear results are qualitatively consistent with the dispersion relation of DAW. To study the influence of the DAW on the edge-localized mode (ELM) crash, the PFPO-2 is adopted in this section. Different from the grassy ELM in [Li et al 2022 Nucl. Fusion 62, 096030], nonlinear simulations show that the ELM size of PFPO-2 is almost one-third of the grassy ELM, representing a distinct small ELM. However, simulations then show that if the PB instability is removed, the fluctuation amplitude drops by an order of magnitude and the ELM crash disappears, which is in accord with the theory in [Xu et al 2010 Physical Review Letters, Vol. 105, 175005] and the results in [Li et al 2022 Nucl. Fusion 62, 096030], confirming that the PB instability is a necessary condition for an ELM crash. Furthermore, removing the DAW drive also suppresses ELM crashes, implying that PB instability is necessary but insufficient for PFPO-2 ELM and that DAW could amplify PB-driven turbulence. In addition, by integrating results of both PFPO phases by BOUT++ turbulence analysis with heat flux width (λ q ) and electron thermal diffusivity (χ e ), these simulations establish a predictive framework for heat flux width and its dominant mechanisms, thereby providing a comprehensive scheme for the prediction of the heat flux width. Moreover, simulations indicate that DAW driving can increase the transport coefficient by enhancing the turbulent transport, leading to a broadened heat flux width once the transport coefficient exceeds

Drift-Alfvén wave↗
DOE OSTI2026

ChemGraph as an agentic framework for computational chemistry workflows

Atomistic simulations are essential in chemistry and materials science but remain challenging to run due to the expert knowledge required for the setup, execution, and validation stages of these calculations. We present ChemGraph, an agentic framework powered by artificial intelligence and state-of-the-art simulation tools to streamline and automate computational chemistry and materials science workflows. ChemGraph leverages graph neural network-based foundation models for accurate yet computationally efficient calculations and large language models (LLMs) for natural language understanding, task planning, and scientific reasoning to provide an intuitive and interactive interface. We evaluate ChemGraph across 13 benchmark tasks and demonstrate that smaller LLMs (GPT-4o-mini, Claude-3.5-haiku, Qwen-2.5-14B) perform well on simple workflows, while more complex tasks benefit from using larger models. Importantly, we show that decomposing complex tasks into smaller subtasks through a multi-agent framework enables GPT-4o to reach perfect accuracy and smaller LLMs to match or exceed single-agent GPT-4o's performance in these benchmarks.

Computational chemistry↗
DOE OSTI2026

Regional Earthquake Ground Motion Simulations for Southern California With EQSIM: Insights From the 2008 Chino Hills, 2024 Highland Park, and 2021 Carson Earthquakes

This study presents physics-based, 3D simulations using the EQSIM framework for several earthquakes in the Los Angeles region. The primary objective was to assess the ability of deterministic physics-based ground motion simulations to reproduce the observed motions from historical events. The selected events included the mathematical equation M w 5.4 2008 Chino Hills, the mathematical equation M w 4.4 2024 Highland Park, and the mathematical equation M w 4.3 2021 Carson events. The simulated motions were evaluated by comparing the recorded and simulated seismograms, as well as the Fourier amplitude spectra, across multiple seismic stations. The SCEC 3D velocity model, CVM-S4.26.M01, was used to represent the regional geology, and ground motion simulations were carried out with a resolution of up to 5 Hz. The results indicate that the simulated motions captured the recorded motions up to approximately 4 Hz. While careful iterations regarding source parameters and corner frequencies were required, and, for the case of the Highland Park event, some of the near-source stations had relatively low accuracy, the present study established a positive step toward the utilization of physics-based simulations in practical applications. The computational efficiencies exhibited by EQSIM, especially on GPU clusters, further supported this assertion, as wall-clock times of simulations involving more than 10 billion grid points were as low as mathematical equation minutes. This permits ensemble simulations for a considered scenario event so that modeling uncertainties (e.g., source and geology) can be bracketed.

EQSIM↗
DOE OSTI2024

An Evaluation of The Dynamic Physical Security Risk Assessment Methodology for Fleet-Wide Applications

The requirements for U.S. nuclear power plants to maintain a large onsite physical security force contribute to their high operational costs. The cost of maintaining the current physical security posture is approximately 10% of the overall operation and maintenance budget for commercial nuclear power plants. The goal of the Light Water Reactor Sustainability (LWRS) program’s physical security pathway is to develop tools, methods, and technologies and provide the technical basis for an optimized physical security posture. The conservatisms built into current security postures may be analyzed and minimized to reduce security costs while still ensuring adequate security and operational safety. The research performed at Idaho National Laboratory within LWRS program’s physical security pathway has successfully developed a dynamic force-on-force modeling framework using various computer simulation tools and integrating them with the dynamic assessment Event Modeling Risk Assessment using Linked Diagrams (EMRALD) tool. This integrated process for physical security analysis is named Modeling and Analysis for Safety Security using Dynamic EMRALD Framework (MASS-DEF). This document provides an update on the progress in applying the MASS-DEF process to an operating commercial nuclear power plant as well as additional industry feedback regarding use of the tool for other physical security risk-informed topics. This report is only a summary of the progress and does not contain specific modeling results as those contain sensitive security information. Previous reports described how a user could integrate their plant-specific force-on-force models with the dynamic simulation tool EMRALD, model operator actions, and integrate with probabilistic risk assessment tools, such as CAFTA (Computer Aided Fault Tree Analysis System) or SAPHIRE (Systems Analysis Programs for Hands-on Integrated Reliability Evaluations), and with thermal-hydraulic tools, such as RELAP-5 or MAAP. Previous reports applied various combinations of available simulations codes with EMRALD using generic plant models to demonstrate how to perform the analysis. This report is an update the progress of applying the dynamic computational framework to an actual nuclear facility using their security scenarios and timelines. This report also provides an update to the procedural guidance for the MASS-DEF process and an overview of the generic models available for use by utilities. This report does not contain any plant’s sensitive information and/or safeguards information. This study’s purpose was to verify that the results achieved using generic models are similar to actual plant results and refine our guidance on the use of the framework. This assessment enables further analysis, such as what-if scenarios and staff-reduction evaluation, thereby optimizing physical security at plants.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Exploring Flood Predictability in Taiwan through Coupled Atmospheric–Hydrological and High-Performance Hydrodynamic Models

Effective flood simulation capabilities can tremendously support early warning and disaster prevention. To examine the applicability of a fully physics-based and high-performance flood simulation and forecasting modeling framework for a flood-prone region in Taiwan, we conduct a numerical experiment that couples the Weather Research and Forecasting (WRF) Model, WRF-Hydrological modeling system (WRF-Hydro), and the Two-Dimensional Runoff Inundation Toolkit for Operational Needs (TRITON) to perform integrated rainfall, streamflow, and flood simulations. Furthermore, we first use the coupled WRF and WRF-Hydro (WWH) to predict rainfall and streamflow and then drive TRITON with the predicted streamflow hydrographs to simulate flood depth and inundation area. With the refined spatial resolution and parameterization, this framework can better predict rainfall with reasonable spatial patterns. Although WWH could overestimate the amount of rainfall in some areas, the uncertain rainfall–streamflow predictions produce reasonable flood maps able to pinpoint regions at risk of flooding. In terms of model efficiency, the graphics processing unit–based computation can yield a speed-up factor as high as ∼13 compared to the central processing unit–based computation, promoting the efficacy of the coupled modeling framework in practical real-time flood forecasting.

Coupled models↗
DOE OSTI2024

Predicting Partial Atomic Charges in Metal–Organic Frameworks: An Extension to Ionic MOFs

Molecular simulation is an invaluable tool to predict and understand the usage of metal–organic frameworks (MOFs) for gas storage and separation applications. Accurate partial atomic charges, commonly obtained from density functional theory (DFT) calculations, are often required to model the electrostatic interactions between the MOF and adsorbates, especially when the adsorbates have dipole or quadrupole moments, such as water and CO 2 . Machine learning (ML) models have been previously employed to predict partial charges and avoid the computational cost associated with DFT calculations. However, previous ML models suffer from small training data sets, which limit their scope of application. In this work, we introduce two novel machine learning models, PACMOF2-neutral and PACMOF2-ionic, aimed at predicting the density-derived electrostatic and chemical (DDEC6) partial atomic charges for both neutral and ionic MOFs. These models not only yield DFT-level accuracy at a fraction of the computational cost but also demonstrate a remarkable improvement in prediction of adsorption, as validated with grand canonical Monte Carlo simulations. Furthermore, the robustness and fast computational time of the PACMOF2 models, along with their transferability to other porous materials such as covalent organic frameworks and zeolites, underscores their potential in high-throughput screening of MOFs for diverse applications.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Machine learning force field model for kinetic Monte Carlo simulations of itinerant Ising magnets

Here, we present a scalable machine learning (ML) framework for large-scale kinetic Monte Carlo (kMC) simulations of itinerant electron Ising systems. As the effective interactions between Ising spins in such itinerant magnets are mediated by conducting electrons, the calculation of energy change due to a local spin update requires solving an electronic structure problem. Such repeated electronic structure calculations could be overwhelmingly prohibitive for large systems. Assuming the locality principle, a convolutional neural network (CNN) model is developed to directly predict the effective local field and the corresponding energy change associated with a given spin update based on Ising configuration in a finite neighborhood. As the kernel size of the CNN is fixed at a constant, the model can be directly scalable to kMC simulations of large lattices. Our approach is reminiscent of the ML force field models widely used in first-principles molecular dynamics simulations. Applying our ML framework to a square-lattice double-exchange Ising model, we uncover unusual coarsening of ferromagnetic domains at low temperatures. Our work highlights the potential of ML methods for large-scale modeling of similar itinerant systems with discrete dynamical variables.

machine learning↗
DOE OSTI2025

CityLearn v2: energy-flexible, resilient, occupant-centric, and carbon-aware management of grid-interactive communities

As more distributed energy resources become part of the demand-side infrastructure, quantifying their energy flexibility on a community scale is crucial. CityLearn v1 provided an environment for benchmarking control algorithms. However, there is no standardized environment utilizing realistic building-stock datasets for distributed energy resource control benchmarking without co-simulation or third-party frameworks. CityLearn v2 extends CityLearn v1 by providing a stand-alone simulation environment that leverages the End-Use Load Profiles for the U.S. Building Stock dataset to create grid-interactive communities for resilient, multi-agent, and objective control of distributed energy resources with dynamic occupant feedback. While the v1 environment used pre-simulated building thermal loads, the v2 environment uses data-driven thermal dynamics and eliminates the need for co-simulation with building energy performance software. This work details the v2 environment and provides application examples that use reinforcement learning control to manage battery energy storage system, vehicle-to-grid control, and thermal comfort during heat pump power modulation.

Nweye, Kingsley↗
DOE OSTI2026

High-Voltage DC MULTI-terminal SIMulation (HVDC MULTISIM): Technical Program Summary

Expansion of the power grid in the USA is essential to fulfilling the rising energy demand of the country. In particular, the transmission grid, a network of electrical energy corridors that enable the flow of large amounts of energy from the point of generation to the point of consumption, needs significant expansion to cater to this growth of electrification. The current infrastructure is also dated, and any new transmission corridor should be based on a vision of building a modern infrastructure that is futureproof. High voltage DC (HVDC) transmission technology falls in this category: it is the most economical way to build large transmission lines and relies on sophisticated electronics and flexible controls, rather than just passive components like switchgear and transformers. This project is aimed at establishing the technical and economic feasibility of a network of HVDC lines that are interconnected to form a multi-terminal DC network. HVDC transmission is not a new technology and United States has a number of such lines; however, these are point to point transmissions and do not form a DC grid. Modeling and analyzing DC grids is challenging since there are no established modeling tools and the traditional ways of modeling AC grids fall short of providing the fidelity required the fast dynamics of the DC grid. This project aims to build a software-in-the-loop simulator for a multi-terminal HVDC grid, called MULTISIM and, establish new control and protection algorithms to operate such a connected DC system. NLR, a key partner, established the core framework of the MULTISIM simulator and validated its functionality. The GE Vernova team, created a full-scale model of a four-terminal HVDC network using PSCAD (Power Systems Computer Aided Design) software and established the baseline performance of the system during normal and fault operation. The project was started on 10/12024 with a kick-off meeting held on 12/11/2024 and ran through two quarters till termination. All the tasks, milestones and deliverables during this period were met. Several interim reports detailing the various tasks were submitted. The following sections provide details on the completed tasks till the project pause and termination after Q2.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

Adaptive Computing for Scale-Up Problems

Adaptive Computing is an application-agnostic outer loop framework to strategically deploy simulations and experiments to guide decision making for scale-up analysis. Resources are allocated over successive batches, which makes the allocation adaptive to some objective such as optimization or model training. The framework enables the characterization and management of uncertainties associated with predictive models of complex systems when scale-up questions lead to significant model extrapolation. A key advancement of this framework is its integration of multi-fidelity surrogate modeling, uncertainty management, and automated orchestration of various computing and experimentation resources into a single integrated software package. This enables efficient multi-fidelity modeling across multiple computing resources by incorporating real-world constraints such as relative queue times and throughput on individual machines into the multi-fidelity sampling decision. We discuss applications of this framework to problems in the renewable energy space, including biofuels production, material synthesis, perovskite crystal growth, and building electrical loads.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Framework For Performing Time-dependent Pebble Bed Reactor Simulations

The present work details the creation of a high-fidelity Monte Carlo methodology for analyzing the run-in and subsequent approach to equilibrium for PBRs. The methodology entails a Python module wrapped around Serpent so as to perform neutronics calculations, move pebbles, refuel the core, and discharge pebbles, thereby modeling the explicit behavior of the PBR run-in. The code kugelpy is within the GitHub repository `pyrates`.

Stewart, RyanH. [Idaho National Laboratory (INL), ↗
DOE OSTI2026

Tachyon: Intelligent Multi-Scale Modeling of Distributed Resilient Infrastructure and Workflows for Data Intensive HEP Analyses

The DOE High Energy Physics (HEP) program in Neutrino and Collider science drives data-intensive science and simulation on extreme-scale platforms. Modeling and optimizing the complex distributed components from experimental to leadership computing facilities are essential for HEP workflows to achieve required response times and resilience under various conditions. Tachyon proposes a framework for scalable modeling, simulation, and validation of key performance characteristics for the distributed infrastructure between FNAL and ALCF, along with associated HEP workflows.

Carothers, Chris [Rensselaer Poly.]↗
DOE OSTI2026

Tachyon: Intelligent Multi-Scale Modeling of Distributed Resilient Infrastructure and Workflows for Data Intensive HEP Analyses

The DOE High Energy Physics (HEP) program in Neutrino and Collider science drives data-intensive science and simulation on extreme-scale platforms. Modeling and optimizing the complex distributed components from experimental to leadership computing facilities are essential for HEP workflows to achieve required response times and resilience under various conditions. Tachyon proposes a framework for scalable modeling, simulation, and validation of key performance characteristics for the distributed infrastructure between FNAL and ALCF, along with associated HEP workflows.

Carothers, Chris [Rensselaer Poly.]↗