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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 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Geant4 HEP Examples

Geant4 is a widely used simulation toolkit in high-energy physics (HEP), enabling precise modeling of particle interactions with matter. It plays a crucial role in the development and optimization of detector concepts for future HEP programs. With a structured set of examples ranging from basic to advanced, Geant4 provides a comprehensive set of concrete examples for users at different expertise levels. As a critical tool for the HEP community, Geant4 continues to evolve, adapting to emerging computational paradigms and experimental requirements.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Griffin Capability Improvements in Support of Ex-core Deep-Penetration Problems

Advanced reactor designs, especially portable reactors that are designed to be located closer to humans and operate autonomously, require the ability to accurately compute the ex-core neutron and gamma flux solutions in terms of shielding design optimization to reduce dose rates at the vessel boundary and detector signal prediction to drive the reactor control system. The Nuclear Energy Advanced Modeling and Simulation program has prioritized improvements to the Griffin discrete ordinates (SN) solver for deep-penetration problems in fiscal year 2025. Significant advancements have been made to the Griffin methodologies for solving ex-core deep-penetration problems for steady-state, fixed-source and transient calculations. This work presents the methodology improvements as well as a comprehensive demonstration with a Transient Test Reactor model and measurements.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2026

TChem-atm (v2.0.0): scalable performance-portable multiphase atmospheric chemistry

We present TChem-atm, a performance-portable approach that enables efficient simulation of chemically detailed and multiphase atmospheric chemistry on modern heterogeneous computing architectures. Unlike previous efforts that rely on architecture-specific code or focus exclusively on gas-phase chemistry, TChem-atm supports fully coupled gas–aerosol systems with execution across CPUs, NVIDIA GPUs, and AMD GPUs through the Kokkos programming model. It integrates the flexible multiphase capabilities of the Community Atmospheric Model Chemistry Package (CAMP) with the high-performance kinetic routines of TChem, and includes automatic Jacobian construction with support for a range of stiff ODE solvers. In a proof-of-concept integration with the particle-resolved model PartMC, TChem-atm reproduces the existing PartMC–CAMP implementation within solver tolerances and delivers substantial GPU speedups, especially for large particle populations. Performance benchmarks reveal substantial speedups on GPU platforms, particularly for large particle populations, with consistent results across hardware backends. TChem-atm enables performance-portable execution across CPUs and GPUs, though optimal efficiency may require modest architecture-specific tuning (e.g., team and vector sizes), with up to a twofold improvement on the NVIDIA H100. It directly supports sectional and particle-resolved host models, while modal aerosol schemes require minor adaptation to provide particle-scale quantities such as representative diameters. By enabling chemically detailed, multiphase simulations with performance portability and host-model flexibility, TChem-atm facilitates the incorporation of advanced chemistry into atmospheric models.

Díaz-Ibarra, Oscar Homero [Sandia National Laborat↗
DOE OSTI2025

Integrating Machine-learning-assisted Computer Vision with RICH System

Developments in artificial intelligence have vastly expanded the capabilities of robots. Currently, the Spallation Neutron Source (SNS) beamlines at Oak Ridge National Lab (ORNL) have robotic sample loaders to increase the efficiency of running experiments. However, they require retraining if anything about the situation changes, e.g., where the samples are, and cannot notice if errors occur. So, the viability of using computer vision and machine learning to enhance these sample loaders’ functionality was investigated. In this project, the RICH system with a Dobot CR3 6-axis robot present at the VULCAN beamline assisted by an Intel Realsense D435i camera, a unique camera that enables convenient translation of 2D pixel coordinates to 3D world points, was programmed to load ceramic crucibles into a thermogravimetric analyzer (TGA) furnace. An algorithm was constructed in Python with three major phases planned: (1) obtaining a sample, (2) moving it to the target location, and then (3) bringing the sample back to its original location once the experiment finished. In the first phase, the algorithm would dynamically detect sample locations using ArUco markers to recognize the samples’ general location and a custom-trained yolov5 object detection model to locate the crucibles’ centers. Afterward, the robot would be directed to pick up samples based on the crucibles’ calculated positions. In the second phase, the robot would move the sample to a secondary point, reorient its grip, and place the sample at the target location. In the final phase, the robot would determine whether the sample was intact and would bring it back to its original place if it was or raise an alarm. Using this algorithm, the robot was able to pick up different types of crucibles at varying positions. These results indicate that integrating machine-learning-assisted computer vision with robotic sample loaders can result in effective autonomous detection of samples.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Multi-GPU porting of a phase-change cascaded lattice Boltzmann method for three-dimensional pool boiling simulations

The Lattice Boltzmann method (LBM) has proven effective in simulating phase-change phenomena, such as melting, solidification, evaporation, and boiling. In this work, we develop a highly parallelized multi-GPU implementation of LBM for three-dimensional pool boiling simulations. The code is based on the OpenACC programming model, which enables the code to be deployed efficiently on multi-core CPUs, GPUs, and potentially other accelerators, without the need for architecture-specific rewrites. To support large-scale simulations, the domain is decomposed and distributed across multiple compute nodes using MPI. We demonstrate that the code exhibits excellent scaling properties, with ideal strong-scaling running with up to 256 GPUs on the MareNostrum5 cluster.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Structure-Based Discovery and Development of Highly Potent Dihydroorotate Dehydrogenase Inhibitors for Malaria Chemoprevention

Malaria remains a serious global health challenge, yet treatment and control programs are threatened by drug resistance. Dihydroorotate dehydrogenase (DHODH) was clinically validated as a target for treatment and prevention of malaria through human studies with DSM265, but currently no drugs against this target are in clinical use. We used structure-based computational tools including free energy perturbation (FEP+) to discover highly ligand efficient, potent, and selective pyrazolebased Plasmodium DHODH inhibitors through a scaffold hop from a pyrrole-based series. Optimized pyrazole-based compounds were identified with low nM-to-pM Plasmodium falciparum cell potency and oral activity in a humanized SCID mouse malaria infection model. The lead compound DSM1465 is more potent and has improved absorption, distribution, metabolism and excretion/pharmacokinetic (ADME/PK) properties compared to DSM265 that support the potential for once-monthly chemoprevention at a low dose. This compound meets the objective of identifying compounds with potential to be used for monthly chemoprevention in Africa to support malaria elimination efforts.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

OpenCSP Deflectometry Technical Description, Document Version 1.0

This document provides a technical description of algorithms used in the OpenCSP code repository that are common to deflectometry. This document is meant to be a technical reference that describes the internal algorithms of OpenCSP. An example program that uses these algorithms is SOFAST 2.0.

14 SOLAR ENERGY↗
DOE OSTI2026

Modeling Combined Heat and Power Systems in REopt

This webinar will explore how the National Laboratory of the Rockies' REopt(R) web tool can evaluate the techno-economics of combined heat and power (CHP) technologies and systems to assess performance and financial viability. REopt can analyze both standalone CHP systems, and systems paired with other on-site energy resources. Participants will gain practical insights into using REopt to optimize site energy strategies, reduce energy costs, and improve site energy security and outage recovery.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2024

MFANS 2024 - Dimensional Analysis Made Easy

There is a significant impact of dimensional errors in systems. Dimensional analysis is difficult due to the large size of systems. SA4U and Scalpel are practical programs which can have an impact beyond traditional software as they are able to perform precise dimensional analysis and repair C++ source code.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Sum-of-Fractions Method

Sum-of-fractions is a method intended to make sure a subcritical margin for aqueous solutions and slurries of fissionable isotopes exists. The method indicates that a system is subcritical if the sum of the ratios of the mass of each isotope (in a mixture) to its individual minimum subcritical mass limit is less than or equal to one. Historically, the basis of the sum-of-fractions has been derived from allowances given in the American National Standards Institute (ANSI)/ American Nuclear Society (ANS)-8.15-1981. However, the allowance was removed in ANSI/ANS-8.15-2014 due to a lack of technical basis. A methodology was developed to assess the validity of using the sum-of-fractions for water- or polyethylene-moderated systems for the following nuclides: 232U, 233U, 234U, 235U, 237Np, 236Pu, 238Pu, 239Pu, 240Pu, 241Pu, 242Pu, 241Am, 242mAm, 243Am, 242Cm, 243Cm, 244Cm, 245Cm, 246Cm, 247Cm, 249Cf, and 251Cf. The methodology uses available benchmark data for mixtures of 233U, 235U, and 239Pu to establish the calculational margin, and a mass limit reduction to establish the margin of subcriticality. Water- or polyethylene-moderated and -reflected mixtures containing the nuclides are evaluated with the code system, SCALE 6.2.4. Including the calculational margin, subcritical mass limits for each nuclide were computed for optimally water- or polyethylene-moderated and fully reflected systems. These masses were used to create nuclide mixtures in which the sum of the mass to subcritical mass limit ratios is one. The various nuclide mixtures were modeled over a range of moderation and demonstrate the keff does not exceed the calculational margin. For additional assurance of subcriticality, a significant mass reduction is applied to each computed minimum critical mass of the nuclides without adequate benchmark data consistent with the method in ANSI/ANS-8.15-2014.

criticality safety, Actinide↗
DOE OSTI2025

Performance Portability Evaluation of Fluid-Structure Interaction Simulations on Heterogeneous Platforms

The rapid proliferation of heterogeneous programming languages and multi-vendor hardware has underscored the critical need to evaluate the performance portability of scientific applications. In this work, we present the systematic porting and optimization of a massively parallel fluid-structure interaction code across multiple heterogeneous programming frameworks for deployment on leadership-class supercomputers from major vendors. Our analysis focuses on at-scale performance for simulations involving hundreds of millions of deformable cells, executed on a combination of CPUs and GPUs spanning thousands of nodes on exascale machines. We benchmark the performance of each implementation, highlighting the trade-offs inherent in adopting diverse programming models. Key insights regarding the portability of CUDA on multi-vendor platforms, the superior multi-core CPU performance from SYCL, and architectural considerations on performance optimization are distilled from our experience, offering guidance to other users of high performance computing based on our findings.

Martin, Aristotle [Duke University]↗
DOE OSTI2025

Cluster Dynamics Modeling Needs for the Advanced Materials and Manufacturing Technologies Program

This milestone report aims to identify and assess the cluster dynamics (CD) modeling requirements within the Department of Energy's Office of Nuclear Energy (DOE-NE) Advanced Materials and Manufacturing Technologies (AMMT) program and to communicate these needs to the DOE-NE Nuclear Energy Advanced Modeling and Simulation (NEAMS) program. The goal is to ensure NEAMS is well-informed about the CD modeling requirements to support AMMT's mission of accelerating the development, qualification, demonstration, and deployment of advanced structural materials and manufacturing for nuclear energy applications. CD modeling is an essential tool for predicting the degradation of structural materials under irradiation, which is a key component of AMMT's accelerated qualification process. The AMMT program focuses on both additively manufactured and wrought structural alloys, such as laser powder-bed fusion 316H austenitic stainless steel, alloy 709, Haynes 244, and alloy 617. These materials require a generalized CD modeling framework to facilitate rapid model development and computational simulation. A flexible, generalized CD software, similar to the Multiphysics Object-Oriented Simulation Environment (MOOSE) finite element framework, would enable modeling of various cluster types, including defect clusters, defect-solute clusters, and multicomponent clusters, incorporating thermodynamics and kinetics parameters. Radiation effects, microstructural feature evolution, and multi-dimensional modeling are critical considerations for the CD model. The usability of the CD code should allow for easy modification and coupling with MOOSE-based simulations. Additionally, the software should adhere to Nuclear Quality Assurance-1 standards, include a testing suite for verification and validation, and be version-controlled within a national laboratory-managed Git repository. Benchmark problems are needed to assess code predictions and performance.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

MOOSE-based Tritium Migration Analysis Program, Version 8 (TMAP8) for advanced open-source tritium transport and fuel cycle modeling

Tritium management is critical for the safety, sustainability, and economics of fusion energy systems, and advanced and reliable modeling tools help accelerate the development of tritium technologies. This paper presents the Tritium Migration Analysis Program, Version 8 (TMAP8), an open-source, MOOSE-based application developed to provide state-of-the-art tritium transport and fuel cycle modeling capabilities. TMAP8 aims to expand the capabilities of previous versions (i.e., TMAP4 and TMAP7) by leveraging modern computational techniques, ensuring high software quality assurance standards (key to building trust), and enabling multispecies, multiscale, and multiphysics simulations for integrated tritium transport modeling in complex geometries. This paper outlines TMAP8’s scope and rigorous development practices, emphasizing its transparency, accessibility, modularity, and reliability. We present the current suite of verification and validation cases based on those from TMAP4, demonstrating TMAP8’s accuracy and reliability against analytical solutions and experimental data. Additionally, the paper showcases TMAP8’s integrated fuel cycle modeling capabilities, highlighting its applicability at various scales and levels. The TMAP8 code and documentation are openly available, promoting collaborative development and widespread adoption within the fusion community. Future work will soon expand TMAP8’s verification and validation suite to include those from TMAP7 and other recent experimental studies for validation.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Domain-decomposition nonlinear manifold reduced order model

This software combines nonlinear-manifold reduced order models (NM-ROMs) with domain decomposition (DD) techniques. NM-ROMs, which utilize a shallow, sparse autoencoder trained with full order model (FOM) snapshot data, approximate the FOM state on a nonlinear manifold. These models offer advantages over linear-subspace ROMs (LS-ROMs) particularly in scenarios with slowly decaying Kolmogorov n-width. However, the training of NM-ROMs involves a number of parameters that scale with the size of the FOM, and storing high-dimensional FOM snapshots can significantly increase the cost of ROM training for extreme-scale problems. To mitigate these costs, the software employs DD to partition the FOM into smaller subdomains, computes NM-ROMs for each, and then integrates these to form a global NM-ROM. This strategy offers multiple benefits: it enables parallel training of subdomain NM-ROMs, reduces the number of parameters needed, decreases the dimensional requirements of subdomain FOM training data, and allows for customization to the unique characteristics of each FOM subdomain. The use of a shallow, sparse autoencoder architecture in each subdomain NM-ROM facilitates the application of hyper-reduction (HR), simplifying the nonlinear complexities and enhancing computational speed. This software marks the inaugural application of NM-ROM combined with HR to a DD problem. It features an algebraic DD reformulation of the FOM, training of NM-ROMs with HR for each subdomain, and employs a sequential quadratic programming (SQP) solver for the evaluation of the coupled global NMROM. The effectiveness of the DD NM-ROM with HR is numerically demonstrated on the 2D steady-state Burgers' equation, showing an order of magnitude improvement in accuracy over the DD LS-ROM with HR.

Diaz, AlejandroN↗
DOE OSTI2024

IMPACT: Design of Integrated Multiphysics Producible Additive Components for Turbomachinery

The overall objective of the IMPACT program was to enable a dramatic reduction in design maturation time for an additive hot-section turbomachinery component through the following: • A fast crack-risk producibility surrogate model generated from machine learning applied to additive process simulation data generated via exascale computing, • Linking this surrogate model to multi-physics topology optimization (TO) to enable the creation of producible, near-optimal structural/thermal designs for additive hot-section components, • Maturing this toolset to reduce hot-section component design-for-manufacturing iterations by a large fraction, and eventually, • Using these tools to develop more efficient gas turbines in much shorter design cycle times.

42 ENGINEERING↗
DOE OSTI2024

Countering Weapons of Mass Destruction (CWMD) Device Cybersecurity Characterization Process and Profile

Countering Weapons of Mass Destruction (CWMD) recognizes that threats in the cyberspace domain continue to grow, which requires CWMD devices and supporting systems to be both cybersecure (ability to protect or defend from cyber-attacks) and resilient (ability to maintain required capability in the face of adversity) to cyber threats. The CWMD cybersecurity characterization approach in this document supports existing cyber resilience activities within the Acquisition Lifecycle Framework. Similarly, this process supports existing Department of Homeland Security Cyber Resilience Test and Evaluation activities, which consist of iterative processes, starting at the initiation of system acquisition and continuing throughout the entire device and system life cycle. Cyber resilience is the ability of an information system to continue to operate while under attack, even if in a degraded or debilitated state,1 and to rapidly recover operational capabilities for essential functions after a successful attack.2 The goal of the security characterization task for CWMD is to support the development of a CBRN device-dependent profile that aligns with device network capabilities and maps to recommended security controls to create a characterization security profile impact levels. The impact levels for CWMD devices should be characterized as Low (L), Moderate (M), High (H) to align with the low, moderate, high control baselines. To estimate the impact levels, the device’s security-related attributes are translated into the security objectives: Confidentiality (C), Integrity (I), and Availability (A), known as the CIA triad. The potential impact for each device can be L, M, H, for devices that connect and transmit different types of data and may have different impact levels. National Institute of Standards and Technology Federal Information Processing Standards Publication 199 states, “the potential impact values assigned to the respective security objectives shall be the highest value from among those security categories that have been determined for each type of information resident on the information system.”3 As CWMD is determining the cybersecurity impact levels of CBRN devices based on network connections and data transfers, the impact levels are aligned with the associated attributes of network connections and communications. For example, if the device system is connected to a wireless network and transmits different data types based on the confidentiality of the data, the highest impact value for each security objective should represent the device’s CIA impact level. This document is intended to be used by test managers, test team, and program managers.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
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↗