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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Emerging Frameworks for Advancing Scientific Workflows Research, Development, and Education

Lightning talks of the Workflows in Support of Large-Scale Science (WORKS) workshop are a venue where the workflow community (researchers, developers, and users) can discuss work in progress, emerging technologies and frameworks, and training and education materials. This paper summarizes the WORKS 2021 lightning talks, which cover four broad topics: (i) libEnsemble, a Python library to coordinate the concurrent evaluation of dynamic ensembles of calculations; (ii) Edu WRENCH, a set of online pedagogic modules that provides simulation-driven hands-on activity in the browser; (iii) VisDict, an envisioned visual dictionary framework that will translate terms, jargon, and concepts between research domains and workflow providers; and (iv) Pegasus Kickstart, a lightweight tool for capturing workflow tasks' performance, including performance metrics from Nvidia GPUs.

Casanova, Henri↗
DOE OSTI2022

An Adaptive Geometry-Free Thermo-Mechanical Model for Directed Energy Deposition Process Modeling

This presentation describes a novel, geometry-free thermo-mechanical model with adaptive subdomain con- struction to accurately predict the thermal conditions, distortions, and residual stresses throughout the directed energy deposition (DED) process. A novel finite element workflow is designed to con- duct the numerical analysis, based on the multi-app and data transfer capabilities in the open-source Multiphysics Object-Oriented Simulation Environment (MOOSE). Unlike with traditional methods, the part geometry in this model is not predefined. Instead, it is a combined effect of the processing parameters and material properties. At each time step, the model utilizes a subdomain construction paradigm to model the material deposition. A specialized mesh adaptivity scheme is incorporated to provide an accurate prediction while reducing the overall computational cost. The results generated by the proposed model show general agreement with the experimental measurements for the single track scan with varying processing parameters and demonstrate reasonable predictions for higher material buildups.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Assembling Multiphysics Nuclear Reactor Simulations Using the MOOSE Framework

The Multiphysics Object Oriented Simulation Environment (MOOSE) [1] is an open-source, parallel finite element framework which provides the foundation for many advanced modeling and simulation tools developed under the Department of Energy (DOE) Nuclear Energy Advanced Modeling and Simulation (NEAMS) Program [2] for the analysis of advanced reactors. The MOOSE framework provides the common foundational capability on which many NEAMS codes for reactor analysis are built. The MOOSE framework also includes several systems to assemble unique workflows and couplingamong MOOSE-based applications. In particular, the MultiApp and Transfer Systems are widely used to assemble different MOOSE-based or MOOSE-wrapped physics applications together to perform loosely or tightly coupled multiphysics simulations. The National Reactor Innovation Center (NRIC) Virtual Test Bed (VTB) [3] hosts publicly available nuclear reactor multiphysics simulation examples which leverage MOOSE’s MultiApp System to meet the modeling needs of different reactor types. The flexibility and robustness of coupling provided by MOOSE permits rapid development of coupled physics models for a wide range of reactor types and events

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

PyARC Status Report: New Integrations and Upgrades to the Fast Reactor Analysis Workflow Management Tool

PyARC was initially developed as an open source tool to support fast reactor analyses using the Argonne Reactor Computation (ARC) code suite as a part of the Nuclear Energy Advanced Modeling and Simulation (NEAMS) Workbench initiative in FY17. The goal of this initiative is to provide a common user interface for model generation, real-time validation, execution, output processing, and visualization for all integrated codes. This is accomplished through the reliance on tools available in the Workbench framework and runtime environment. While initially developed to support the ARC codes, PyARC was extended in FY22 to wrap other NEAMS and non-ARC codes, including Griffin and OpenMC, in the supported other neutronics workflows, and support users in the adoption of NEAMS-supported high fidelity analysis codes. Most recently, NUBOW-3D, a recently adopted ARC code, was integrated to support reactor bowing calculations as well. Integration of these codes into the NEAMS Workbench directly benefits the advanced reactor modeling community by: • Providing a set of controlled, maintained, documented and validated scripts to generate inputs, which promotes best practices, reduces the learning curve, and facilitates project collaboration. • Improving the user experience: the Workbench interface provides assistance for building an input through auto-completion, real-time validation, document navigation, and geometry and results visualization. • Automating complex calculations and workflows for reactor analysis. • Helping users transition to using high-fidelity NEAMS codes along-side the ARC codes. In FY22, a progress report was published that described the state of each of the tools integrated into PyARC. Since then, there have been many enhancements and upgrades to the existing integrations as well as entirely new code integrations as well. This report details all new integrations and major developments in PyARC since the version 2.0.0 release highlighted in the FY22 report.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Efficient Optimization of Energy Recovery From Geothermal Reservoirs With Recurrent Neural Network Predictive Models

Improving the long-term energy production performance of geothermal reservoirs can be accomplished by optimizing field development and management plans. Reliable prediction models, however, are needed to evaluate and optimize the performance of the underlying reservoirs under various operation and development strategies. In traditional frameworks, physics-based simulation models are used to predict the energy production performance of geothermal reservoirs. However, detailed simulation models are not trivial to construct, require a reliable description of the reservoir conditions and properties, and entail high computational complexity. Data-driven predictive models can offer an efficient alternative for use in optimization workflows. This paper presents an optimization framework for net power generation in geothermal reservoirs using a variant of the recurrent neural network (RNN) as a data-driven predictive model. The RNN architecture is developed and trained to replace the simulation model for computationally efficient prediction of the objective function and its gradients with respect to the well control variables. The net power generation performance of the field is optimized by automatically adjusting the mass flow rate of production and injection wells over 12 years, using a gradient-based local search algorithm. Two field-scale examples are presented to investigate the performance of the developed data-driven prediction and optimization framework. Furthermore, the prediction and optimization results from the RNN model are evaluated through comparison with the results obtained by using a numerical simulation model of a real geothermal reservoir.

15 GEOTHERMAL ENERGY↗
DOE OSTI2020

Policy Considerations When Federating Facilities for Experimental and Observational Data Analysis

Today’s computational, experimental, and observational facilities afford us tremendous opportunities to couple theory and experiment at increasingly large scales. Empirical sensing capabilities are growing dramatically with beam line and detector improvements, and with advances in our ability to deploy large-scale data gathering observations of the natural world. The coupling of computational simulations and analysis to process the data from experimental and observational facilities is giving rise to cross-facility workflows. Such federations of facilities are in fact becoming an explicit requirement for large-scale scientific discovery. As we scale up these pipelines of scientific discovery, each participating facility needs to establish and align policies so that the federation can work seamlessly in an end-to-end manner. This chapter outlines specific policy considerations in enabling the federation of facilities for data analysis. Design choices and vital policy decisions cover the areas of data acquisition and storage, data transfer, computational resource allocation and co-scheduling, seamless federated user access, and cross-cutting governance. By highlighting the explicit and implicit interdependencies between facilities, we aim to provide facility designers and policymakers the information on policy issues to address early in a facility’s operations, thus enabling successful cross-facility federation and improved experimental and observational data analysis outcomes.

Shankar, Mallikarjun (Arjun)↗
DOE OSTI2021

ERAS: Enabling the Integration of Real-World Intellectual Properties (IPs) in Architectural Simulators

Sandia National Laboratories is investigating scalable architectural simulation capabilities with a focus on simulating and evaluating highly scalable supercomputers for high performance computing applications. There is a growing demand for RTL model integration to provide the capability to simulate customized node architectures and heterogeneous systems. This report describes the first steps integrating the ESSENTial Signal Simulation Enabled by Netlist Transforms (ESSENT) tool with the Structural Simulation Toolkit (SST). ESSENT can emit C++ models from models written in FIRRTL to automatically generate components. The integration workflow will automatically generate the SST component and necessary interfaces to ’plug’ the ESSENT model into the SST framework.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2018

Hosting Hyrax in the Cloud While Preserving the User Experience

Cloud object stores enable data providers to reduce costs and provide uniform data servers across organizational divisions. This talk will address how new capabilities provided by cloud computing can be used with existing software so that users get the benefits provided by cloud technology (access to data at lower cost, e.g.) without disrupting their existing workflow(s). We will address ways to reduce response latency often associated with Cloud object stores and ways to simulate the hierarchy of a POSIX file system using a key-value object store. This work is based an on-going NASA EED2 project to enhance the Hyrax data server for operation in the Amazon Web Services Cloud.

Hyrax server↗
DOE OSTI2025

Bottom-Up Simulation, Reconstruction, and Quantification of Macromolecule Sequences from Experimental Polymerizations

Motivated by the canonical sequence–structure–function paradigm, tools to characterize chemical patterning in natural biomacromolecules, from proteins to nucleic acids, have grown exponentially in recent years. However, analogous strategies for synthetic macromolecules remain in nascent stages, complicated by sequence polydispersity and analytical limitations. To address this, we have developed a comprehensive and open-source Python package, PRISM (polymer rate insights and sequence modeling), an end-to-end workflow that provides a path from experimental kinetics measurements to quantitative and qualitative metrics for describing chemical patterning in stochastic polymers. First, a numerical integration strategy was constructed to simulate and fit experimental data from reversible addition–fragmentation chain transfer (RAFT) polymerization kinetics, enabling the facile estimation of relevant reactivity ratios. These ratios were then used in a mechanism-specific stochastic kinetic simulation strategy to simulate sequence ensembles corresponding to model systems spanning experimental copolymers, classes of statistical polymers (e.g., alternating, block, and gradient), and multiblock copolymers. Lastly, inspired by sequence homology metrics from bioinformatics, we introduce visualization strategies and quantitative metrics to facilitate comparisons of different sequence ensembles. As the sequence–structure–function paradigm becomes increasingly central in de novo design of synthetic macromolecules, this toolkit provides a first step toward accurate and representative sequence description and featurization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

CGSim: A Simulation Framework for Large Scale Distributed Computing Environment

Large-scale distributed computing infrastructures such as the Worldwide LHC Computing Grid (WLCG) require comprehensive simulation tools for evaluating performance, testing new algorithms, and optimizing resource allocation strategies. However, existing simulators suffer from limited scalability, hardwired algorithms, lack of real-time monitoring, and inability to generate datasets suitable for modern machine learning approaches. We present CGSim, a simulation framework for large-scale distributed computing environments that addresses these limitations. Built upon the validated SimGrid simulation framework, CGSim provides high-level abstractions for modeling heterogeneous grid environments while maintaining accuracy and scalability. Key features include a modular plugin mechanism for testing custom workflow scheduling and data movement policies, interactive real-time visualization dashboards, and automatic generation of event-level datasets suitable for AI-assisted performance modeling. We demonstrate CGSim’s capabilities through a comprehensive evaluation using production ATLAS PanDA workloads, showing significant calibration accuracy improvements across WLCG computing sites. Scalability experiments show near-linear scaling for multi-site simulations, with distributed workloads achieving 6 × better performance compared to single-site execution. The framework enables researchers to simulate WLCG-scale infrastructures with hundreds of sites and thousands of concurrent jobs within practical time budget constraints on commodity hardware.

Vatsavai, Sairam Sri [Brookhaven National Laborato↗
DOE OSTI2022

BESTEST-GSR (Building Energy Simulation Test - Generation Simulation and Reporting) 2023 [SWR 18-23]

Building Energy Simulation Test (BESTEST) is an NREL-developed method to validate the qualitative performance of different whole building simulations engines relative to each other. https://www.nrel.gov/docs/legosti/old/6231.pdf The purpose of this repository is to generate BESTEST test case models, run simulations, and populate data for ASHRAE Standard 140 reporting spreadsheets for EnergyPlus® based whole building simulation tools. It was originally setup for 2014 version of Standard 140. In May of 2022 it was updated to the 2020 version of Standard 140. This update included updates and additions to existing test suites, the bulk of which was in Section 5.2 (Building Thermal Envelope and Fabric Load Tests). We did not add Section 5.5 Airside HVAC Equipment Performance, but we hope to add that later in 2022. At some point we also hope to add Section 5.2.4 ground modeling, which is currently excluded. Supported Tools The default IDF generation is based on the OpenStudio® CLI, but the workflow supports a 'Bring your own IDF' use case. Additionally, for non-EnergyPlus® based tools the post processing scripts can be used if simulation results are provided as a CSV file.The scripts on this repository should work on Mac, Windows, and Linux. Dependencies Install OpenStudio® 3.4.0 make sure command line can recognize the 'openstudio' command This includes EnergyPlus® 22.1 Install Ruby on your system if it isn't already setup. 2.7 is used for development but other versions may work Since OpenStudio has its own embedded Ruby, which is used for running measures, you don't necessarily have to use a version of Ruby supported by OpenStudio. Install RubyXL Ruby gem This is used to modify Microsoft Excel spreadsheets Install Parallel Ruby gem This allows the CLI to run simulations in parallel

Goldwasser, David↗
DOE OSTI2023

mkite

mkite is a distributed computing platform for materials simulation. mkite is built with the server-client pattern, decoupling production databases from client runners. When used in combination with message brokers, mkite enables any available client to perform calculations without prior hardware specification on the server side. Furthermore, the software enables the creation of complex workflows with multiple inputs and branches, facilitating the exploration of combinatorial chemical spaces. The mkite suite provides recipes and tools to interact with package such as VASP, but is extensible to any other simulation package. Finally, mkite helps keeping the provenance of calculations in a SQL database. A complete description of the software is available at https://arxiv.org/abs/2301.08841.

Schwalbe Koda, Daniel↗
DOE OSTI2026

OCHRE

OCHRE™ uses a variety of input data sources to run time-series simulations. Building models can be taken from the ResStock™ database or generated using the Building Energy Optimization Tool (BEopt™) or other OpenStudio-HPXML workflows. EV charging profiles can be taken from datasets used in NLR's 2030 National Charging Network project. Weather data can be taken from the National Solar Radiation Database or EnergyPlus® weather files. There are no public datasets with OCHRE outputs at this time. However, a recent project dataset on water heater and EV demand flexibility can be requested. OCHRE is a Python-based energy modeling tool designed to model flexible loads in residential buildings. OCHRE includes detailed models and controls for flexible devices including HVAC equipment, water heaters, EVs, solar PV, and batteries. It is designed to run in co-simulation with custom controllers, aggregators, and grid models.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

Performance and Reliability Assessment of the U.S. Department of Energy Atmospheric Radiation Measurement (ARM) Data Advisor (ADA)

The Atmospheric Radiation Measurement (ARM) User Facility provides one of the world's largest openly accessible repositories of atmospheric observations through the ARM Data Discovery platform. Although the repository contains more than three decades of measurements collected from permanent observatories, mobile facilities, aircraft campaigns, and field experiments, identifying appropriate datasets can be challenging, particularly for new users unfamiliar with ARM instrumentation and datastream organization. To improve data accessibility, the ARM Data Center developed the ARM Data Advisor (ADA), an artificial intelligence-powered assistant designed to facilitate scientific data discovery, dataset interpretation, and user guidance. This report evaluates ADA's performance as a domain-specific scientific assistant using realistic atmospheric science workflows. The evaluation examines five key capabilities: data retrieval and curation efficiency, hallucination resistance, scientific reasoning, response to ambiguous queries, and content retention and session continuity. Representative prompts were developed to simulate typical interactions between researchers and the ARM Data Discovery platform, and ADA's responses were assessed for retrieval completeness, scientific accuracy, consistency, and practical usefulness. In these representative tests, ADA reduced the complexity of discovering and accessing ARM datasets by recommending appropriate datastreams, explaining instrumentation, interpreting metadata, and assisting with data processing workflows. ADA also exhibits strong domain knowledge of atmospheric science terminology and generally resists hallucination by acknowledging unavailable datasets and requesting clarification when appropriate. Overall, the results indicate that ADA represents a promising advancement in scientific data discovery within the ARM User Facility and has considerable potential to improve researcher productivity, particularly for new users and interdisciplinary scientists seeking efficient access to ARM observations.

Salvador, Christian [ORNL] (ORCID:0000000283287777↗
DOE OSTI2026

Component-Level Inverse Design of Transmon Qubits Using Neural Networks

Designing a superconducting qubit to realize specific Hamiltonian parameters typically requires iterating through a time and compute-intensive forward loop in which the designer chooses a layout geometry, simulates it, extracts circuit parameters such as capacitances, and refines the geometry. We study the inverse version of this task using a neural-network workflow that maps target Hamiltonian parameters directly to component-level layout parameters, which we subsequently demonstrate on a planar transmon layout. During training, we pair the inverse model with a frozen forward surrogate model and evaluate the loss in Hamiltonian space rather than in layout-parameter space. In validation against a conventional EM solver, 97% of generated designs produce usable geometries, and the inverse-plus-surrogate pipeline reaches mean percent errors of 0.73% for qubit frequency and 1.58% for anharmonicity, comparable to or below the fabrication and simulation-to-measurement uncertainty expected for academic-process transmon devices of this type. A single pipeline query takes ~60 ms on CPU, versus ~2 min for a conventional EM capacitance extraction on the same hardware, a speedup of approximately 2,000x. Batching minimizes the AI model inference overhead, reducing the runtime to 3.1 microseconds per sample on CPU and 2.6 microseconds per sample on GPU at a batch size of 2048, resulting in speedups of 3.9 x 10^7 and 4.6 x 10^7, respectively, relative to a single conventional CPU EM extraction. Our results indicate that component-level inverse design usefully extends and complements conventional EM simulation, including for small datasets on the order of 1,000 samples.

Seidel, Olivia [Fermilab; Texas U., Arlington]↗
DOE OSTI2026

pyRMG: A framework for high-throughput, large-cell DFT calculations on supercomputers

Exascale computing delivers the raw power to simulate ever larger and more chemically realistic systems, but realizing this potential requires codes that can efficiently use thousands of processors. Our real-space multigrid (RMG) density functional theory (DFT) code’s grid-decomposition approach scales nearly linearly with the number of graphics processing units (GPUs), even for simulations exceeding thousands of atoms. This scalability makes RMG a compelling tool for high-throughput DFT studies of materials that would otherwise be bottlenecked in other codes (for example, by global fast Fourier transforms in plane-wave DFT). However, the limited workflow infrastructure for RMG has thus far constrained its adoption to a small user community. In this work, we present pyRMG, a Python package designed to streamline the setup and execution of RMG DFT calculations. Built on the pymatgen and ASE (Atomic Simulation Environment) computational materials science Python packages, pyRMG automates input generation and convergence checking, and it integrates with modern job schedulers (e.g., Flux) on leadership-class platforms such as Frontier and Perlmutter. Here, we demonstrate pyRMG for a high-throughput study of strain effects in 2D 2L-Bi 2 Se 3 /2L-NbSe 2 heterostructures, which offers chemical insights into this system and shows that RMG-based workflows can converge with limited user intervention.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Visualization techniques for the gyrokinetic tokamak simulation code

Gyrokinetic simulations of plasma microturbulence in tokamaks are challenging to visualize because the compute grid follows the magnetic field lines that spiral around the torus. We have overcome this challenge by developing three new approaches that improve visualization of gyrokinetics. Our techniques work directly with the topology of magnetic flux surfaces where the simulation stores variables in concentric rings on poloidal planes (vertical cross sections of the torus). Our visualization preview step triangulates each consecutive pair of rings to display the data on a poloidal plane. The second visualization technique follows spiral field lines around the torus and constructs polygons to visualize a flux surface. Third, the poloidal triangles are connected between planes to form prisms that compose a 3-D model of the entire torus. The visualization workflow produces detailed geometry that matches the high resolution, irregular compute grid for every time step. The surface and solid models are displayed in scientific visualization programs to effectively explore and communicate the results, including fluctuation of electron density, ion temperature, and electrostatic potential. Highly detailed renderings verify plasma behavior along magnetic field lines over time.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

CO2 Plume Imaging with Accelerated Deep Learning-based Data Assimilation Considering Multiple Realizations: Application to the Illinois Basin-Decatur Carbon Sequestration Project

We propose a fast and efficient deep learning workflow for near real-time data assimilation, forecasting and visualization of CO2 plume evolution in saline aquifer and demonstrate its application at a field site. Unlike the previous work, this study incorporates the impact of spatial heterogeneity using multiple realizations. In the proposed workflow, a neural network model utilizes available monitoring data such as downhole pressure measurements as input and predicts the propagating pressure ‘front’ using the diffusive time of flight (DTOF) map which is considered as representative reservoir image of the flow field. The DTOF is the arrival time of pressure front propagation, which can be computed by the Fast Marching Method rapidly without flow simulations. Reservoir model calibration can be implemented by selecting the training data samples that describe the predicted DTOF map based on observed data. The power and efficacy of our workflow is demonstrated by application to the Illinois Basin-Decatur Project.

CO2 plume imaging↗