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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 1,369 records · Page 76
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Computing the Instantaneous Collision Probability between Satellites using Characteristic Function Inversion

The probability that two satellites overlap in space at a specified instant of time is called their instantaneous collision probability. Assuming Gaussian uncertainties and spherical satellites, this probability is the integral of a Gaussian distribution over a sphere. This paper shows how to compute the probability using an established numerical procedure called characteristic function inversion. The collision probability in the short-term encounter scenario is also evaluated with this approach, where the instant at which the probability is computed is the time of closest approach between the objects. Python and R code is provided to evaluate the probability in practice. Overall, the approach has been established for over fifty years, is implemented in existing software, does not rely on analytical approximations, and can be used to evaluate two and three dimensional collision probabilities.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

FAST-1.2 User Installation and Verification Guide: Developed Under NQA-1-2017

The purpose of this document is to provide the user information about the installation of Fuel Analysis for Steady state and Transient (FAST)-1.2 on their computers or servers. General information about the code and supported operating systems is described in Section 1.0. Self-service oriented FAST-1.2 software licensing steps are described in Section 2.0. An installation verification test suite is provided with FAST-1.2 and described in Section 3.0. A convenience script for converting Fuel Rod Analysis Program – Constant (FRAPCON) to FAST inputs is discussed in Section 4.0. FAST-1.2 was developed and released under a software quality assurance program based upon NQA-1-2017 at Pacific Northwest National Laboratory (PNNL). FAST-1.2 is the latest baseline code. The installation verification test suite contains both steady state and transient Anticipated Operation Occurrences (AOOs), accident conditions, such as Reactivity Initiated Accidents (RIAs) and Loss of Coolant Accidents (LOCAs).

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Software classification using phylogenetic techniques

Software, such as malware, may be classified using phylogenetic techniques. An evolutionary history of a representative set of software programs may be reconstructed to generate a reference phylogeny. Dynamic traces of the representative software programs may be obtained. The dynamic traces may include time-ordered sequences of execution commands extracted from running software binaries. Metrics may be developed using the dynamic traces. One or more unknown software programs may then be classified against the reference phylogeny using the metrics developed using the dynamic traces of the representative set of software programs.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

IRI Technology Landscape – A survey of re-usable components and methodologies

This document describes technical implementation details on network access schemes connecting API-driven workflows to supercomputer centers. API-driven workflows are a central theme in connected computing, since they bring the terminal-mainframe' access pattern present since the 1970s up to the task of interfacing with modern web browser technologies. Both security (HTTPS/TLS/IPSec/VPNs/public key cryptography/digital signatures) and network protocol stacks (HTTP-REST APIs, tokens, gRPC, SRTP) have evolved to the point where implementing API-driven workflows is possible using stable, secure off-the-shelf software.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Nuclear Materials Packaging, Transportation, and Systems Analysis Group Software Quality Assurance Plan: ANSYS Mechanical Finite Element Analysis Software Version 2023R1

ANSYS Inc. develops and markets engineering simulation software and services used in the aerospace, automotive, manufacturing, electronics, biomedical, energy, defense, and many other industries. ANSYS is dedicated to engineering simulation and is the world’s leading software provider. ANSYS was founded in 1970 and is headquartered in Canonsburg, Pennsylvania. ANSYS provides an engineering analysis tool combining structural, thermal, computational fluid dynamics, acoustic, and electromagnetic simulation capabilities. ANSYS has two main programs, which use the same solvers: (1) Mechanical APDL (ANSYS Design Parametric Language), a Fortran-based coding platform, and (2) ANSYS Workbench, which uses a graphical user interface to aid in finite element analysis implementation. This plan covers both APDL and Workbench. The ANSYS computer program is a large-scale, multipurpose finite element program that can be used to solve several classes of engineering analyses. The analysis capabilities of ANSYS include the ability to solve static and dynamic structural analyses, steady-state and transient heat transfer problems, mode-frequency and buckling eigenvalue problems, static or time-varying magnetic analyses, and various types of field and coupled-field applications. The program contains many special features that allow nonlinearities or secondary effects such as plasticity, large strain, hyperelasticity, creep, swelling, large deflections, contact, stress stiffening, temperature dependency, material anisotropy, and radiation to be included in the solution. As ANSYS has been developed, other special capabilities such as substructuring, submodeling, random vibration, kinetostatics, kinetodynamics, free convection fluid analysis, acoustics, magnetics, piezoelectrics, coupled-field analysis, and design optimization have been added to the program. These capabilities contribute further to making ANSYS a multipurpose analysis tool for varied engineering disciplines. The ANSYS program has been in commercial use for over 50 years and has been used extensively in the aerospace, automotive, construction, electronic, energy services, manufacturing, nuclear, plastics, oil, and steel industries. Additionally, many consulting firms and hundreds of universities have used ANSYS for analysis, research, and educational purposes. ANSYS is recognized worldwide as one of the most widely used and capable programs of its type. Ansys design analysis software is the first created within a quality system with ISO 9001 certification, the internationally accepted quality standard. Product development, testing, maintenance and support processes also meet the United States Nuclear Regulatory Commission's quality requirements, as they have for nearly four decades. The Quality Assurance Service Agreement is suitable for the customers working in the nuclear industry who need to meet specific federal regulations including 10CRF50 Appendix B and provisions of 10CFR21. ANSYS has retained its original International Organization for Standardization (ISO) 9001 accreditation certificate since1995-05-04, It’s current certificate is valid until 2027-05-29.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2026

PyHydroGeophysX: An extensible open-source platform for integrating hydrological models with geophysical measurements

Hydrological models and geophysical measurements are widely used tools for understanding subsurface hydrological processes relevant to water resource management, yet they typically remain disconnected due to technical barriers. We present PyHydroGeophysX, an open-source Python platform bridging this gap by providing standardized interfaces between hydrological modeling software (MODFLOW, ParFlow) and geophysical simulation tools (PyGIMLi, SimPEG). The platform implements bidirectional workflows: translating hydrological outputs into simulated geophysical responses through petrophysical models, and extracting hydrological information from geophysical inversions. Key features include bidirectional workflow modules, configurable petrophysical models, time-lapse inversion with temporal regularization, parallel computing, and mesh utilities for property transfer between geophysical and hydrological grids. The modular architecture of PyHydroGeophysX enables researchers to incorporate additional models and methods, fostering broader adoption of integrated hydrogeophysical approaches. The software is freely available on GitHub and is intended for researchers and practitioners working at the intersection of hydrology and geophysics.

Hydrogeophysics↗
DOE OSTI2024

Nuclear Computational Resource Center Progress and Status Report

The Nuclear Computational Resource Center (NCRC) at Idaho National Laboratory (INL), supported by the United States Department of Energy Office of Nuclear Energy (DOE-NE), provides access to supercomputer systems and protected software in support of nuclear energy research and development. The NCRC vision recognizes the central role modeling and simulation plays in nuclear energy innovation as well as ensuring the safe, secure, and efficient operations of existing nuclear energy systems. To accomplish this vision, the NCRC supports processes and systems which provide access to computational tools, supercomputing systems, and training in support of nuclear energy innovation.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2026

Benchmark for two-dimensional large scale coherent structures in partially magnetized E × B plasmas—community collaboration & lessons learned

Low-temperature plasmas (LTPs) are essential to both fundamental scientific research and critical industrial applications. As in many areas of science, numerical simulations have become a vital tool for uncovering new physical phenomena and guiding technological development. Code benchmarking remains crucial for verifying implementations and evaluating performance. This work continues the Landmark benchmark initiative, a series specifically designed to support the verification of LTP codes. In this study, seventeen simulation codes from a collaborative community of nineteen international institutions modeled a partially magnetized E × B Penning discharge. The emergence of large scale coherent structures, or rotating plasma spokes, endows this configuration with an enormous range of time scales, making it particularly challenging to simulate. The codes showed excellent agreement on the rotation frequency of the spoke as well as key plasma properties, including time-averaged ion density, plasma potential, and electron temperature profiles. Achieving this level of agreement came with challenges, and we share lessons learned on how to conduct future benchmarking campaigns. Comparing code implementations, computational hardware, and simulation runtimes also revealed interesting trends, which are summarized with the aim of guiding future plasma simulation software development.

benchmarking↗
DOE OSTI2020

Analysis of Threading Libraries for High Performance Computing

With the appearance of multi-/many core machines, applications and runtime systems have evolved in order to exploit the new on-node concurrency brought by new software paradigms. POSIX threads (Pthreads) was widely-adopted for that purpose and it remains as the most used threading solution in current hardware. Lightweight thread (LWT) libraries emerged as an alternative offering lighter mechanisms to tackle the massive concurrency of current hardware. In this article, we analyze in detail the most representative threading libraries including Pthread- and LWT-based solutions. In addition, to examine the suitability of LWTs for different use cases, we develop a set of microbenchmarks consisting of OpenMP patterns commonly found in current parallel codes, and we compare the results using threading libraries and OpenMP implementations. Moreover, we study the semantics offered by threading libraries in order to expose the similarities among different LWT application programming interfaces and their advantages over Pthreads. This article exposes that LWT libraries outperform solutions based on operating system threads when tasks and nested parallelism are required.

GLT↗
DOE OSTI2021

Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs

We report that community efforts in the computational molecular sciences (CMS) are evolving toward modular, open, and interoperable interfaces that work with existing community codes to provide more functionality and composability than could be achieved with a single program. The Quantum Chemistry Common Driver and Databases (QCDB) project provides such capability through an application programming interface (API) that facilitates interoperability across multiple quantum chemistry software packages. In tandem with the Molecular Sciences Software Institute and their Quantum Chemistry Archive ecosystem, the unique functionalities of several CMS programs are integrated, including CFOUR, GAMESS, NWChem, OpenMM, Psi4, Qcore, TeraChem, and Turbomole, to provide common computational functions, i.e., energy, gradient, and Hessian computations as well as molecular properties such as atomic charges and vibrational frequency analysis. Both standard users and power users benefit from adopting these APIs as they lower the language barrier of input styles and enable a standard layout of variables and data. These designs allow end-to-end interoperable programming of complex computations and provide best practices options by default.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Machine-Learning for Excited-State Dynamics

The primary objective of this computational chemistry sciences team is to design a machine learning NAMD environment that will utilize current petascale and future exascale computational capabilities to advance understanding of charge and energy flow in materials. Our machine-learning NAMD environment will 1) integrate advanced NAMD capabilities directly into electronic structure software (e.g., ABINIT, Quantum Espresso, VASP, etc.); 2) merge the preparatory tools of Pychemia into PYXAID and Avogadro environments so that massive data collection from NAMD simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2025

A Perspective on Quantum Computing Applications in Quantum Chemistry Using 25-100 Logical Qubits

The intersection of quantum computing and quantum chemistry represents a promising frontier for achieving quantum utility in domains of both scientific and societal relevance. Owing to the exponential growth of classical resource requirements for simulating quantum systems, quantum chemistry has long been recognized as a natural candidate for quantum computation. This perspective focuses on identifying scientifically meaningful use cases where early fault-tolerant quantum computers, which are considered to be equipped with approximately 25-100 logical qubits, could deliver tangible impact. While recent advances in classical computing have pushed the boundaries of tractable simulations to unprecedented scales, this logical-qubit regime represents the first window where quantum devices can pursue qualitatively distinct strategies, such as polynomial-scaling phase estimation, direct simulation of quantum dynamics, and active-space embedding, that remain challenging for classical solvers, such as multireference charge-transfer and conical-intersection states central to photochemistry and materials design. We highlight near-term opportunities in algorithm and software design, discuss representative chemical problems suited for quantum acceleration, and propose strategic roadmaps and collaborative pathways for advancing practical quantum utility in quantum chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Mass Spectrometer Transient Analysis

This software implements a complete preprocessing pipeline for transient mass spectrometry (MS) data collected during TAP (Temporal Analysis of Products) experiments. It is designed to extract chemically meaningful fluxes from overlapping ion signals by applying a calibrated defragmentation matrix and solving the resulting linear system using non-negative least squares (NNLS) regression. The core script, preprocess_mass_spec.py, performs the following operations: Gain correction: Applies amplifier gain scalars derived from inert-packed calibration pulses to normalize signal intensities across AMUs and acquisition settings. Background subtraction: Removes experiment baselines using user-defined time windows, ensuring compatibility with slow-diffusing species and preventing negative values that would interfere with NNLS. Options to subtract before and after defragmentation. Defragmentation: Constructs a fragmentation matrix A from zeroth moments of calibration pulses (equal molar gas:inert mixtures) and solves Ax=b at each time point, where b is the raw MS signal and x is the estimated species flux. The matrix is normalized to inert signals and accounts for instrument-specific fragmentation behavior. Pulse-mode handling: Supports both averaged and individual pulse modes, enabling statistical treatment of fluxes and calculation of standard deviations. Integration and output: Computes zeroth moments (integrated fluxes) and exports time-resolved and integrated data in CSV format, suitable for downstream kinetic modeling. The software is validated using both virtual TAP simulations (VTAP) and experimental data from propane dehydrogenation (PDH) on CrOx/Al2O3 catalysts. It preserves temporal resolution by applying NNLS point-by-point across the pulse duration (typically 6,000+ time slices per pulse), leveraging the linear superposition principle to reconstruct full flux profiles. The defragmented outputs are compatible with kinetic extraction methods such as the G and Y procedures, which are used to derive rate–concentration relationships from TAP data. The details of these validations are discussed in detail in the supporting manuscript and supporting information. Example data and output files are also included. The methodology is robust to experimental noise and drift, with calibration protocols that account for pulse size effects, MS aging, and inert gas normalization. The software is modular, reproducible, and tailored for high-throughput TAP-MS workflows in catalysis research.

Kristy, Stephen [Idaho National Laboratory (INL), ↗
DOE OSTI2020

Compressive sensing optical design and simulation tool

A system or method for designing optical systems includes generating a mathematical model of an imaging system; tracing a plurality of light rays from a source through the model of the imaging system in a forward direction and a backward direction incident upon an arbitrarily defined detector location; calculating the total light rays incident upon the arbitrarily defined detector location in response to the plurality of light rays; tracing a series of calibration images first through the computational or compressive imager mathematical model; measuring an output set of parameters based on a plurality of detected rays calibration images at the defined detector location; storing the output set of parameters in software, and determining an estimated system transfer function.

42 ENGINEERING↗
DOE OSTI2021

FAST-1.0.1 User Installation and Verification Guide

The purpose of this document is to provide the user information about the installation of FAST-1.0.1 on their computers or servers. General information about the code and supported operating systems is described in Section 1.0.1. Self-service oriented FAST-1.0.1 software licensing steps are described in Section 2.0. An installation verification test suite is provided with FAST-1.0.1 and described in Section 3.0. A convenience script for converting FRAPCON to FAST inputs is discussed in Section 4.0. FAST-1.0.1 was developed and released under a software quality assurance program based upon NQA-1-2017. FAST-1.0.1 is the latest baseline code and the result of a bug fixes to FAST-1.0 with other software and methodology developments. The installation verification test suite contains both steady state and transient Anticipated Operation Occurrences (AOOs). Capability to model accident conditions, such as Reactivity Initiated Accidents (RIAs) and Loss Of Coolant Accidents (LOCAs), are targeted for a later release of FAST. FRAPTRAN-2.0 will continue to be used for accident conditions until the release of FAST with accident condition modeling capabilities.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

IRIS: A Performance-Portable Framework for Cross-Platform Heterogeneous Computing

From edge to exascale, computer architectures are becoming more heterogeneous and complex. The systems typically have fat nodes, with multicore CPUs and multiple hardware accelerators such as GPUs, FPGAs, and DSPs. This complexity is causing a crisis in programming systems and performance portability. Several programming systems are working to address these challenges, but the increasing architectural diversity is forcing software stacks and applications to be specialized for each architecture. As we show, all of these approaches critically depend on their software framework for discovery, execution, scheduling, and data orchestration. To address this challenge, we believe that a more agile and proactive software framework is essential to increase performance portability and improve user productivity. To this end, we have designed and implemented IRIS: a performance-portable framework for cross-platform heterogeneous computing. IRIS can discover available resources, manage multiple diverse programming platforms (e.g., CUDA, Hexagon, HIP, Level Zero, OpenCL, OpenMP) simultaneously in the same execution, respect data dependencies, orchestrate data movement proactively, and provide for user-configurable scheduling. To simplify data movement, IRIS introduces a shared virtual device memory with relaxed consistency among different heterogeneous devices. IRIS also adds an automatic kernel workload partitioning technique using the polyhedral model so that it can resize kernels for a wide range of devices. Our evaluation on three architectures, ranging from Qualcomm Snapdragon to a Summit supercomputer node, shows that IRIS improves portability across a wide range of diverse heterogeneous architectures with negligible overhead.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Development and Commercialization of an IDAES-Based Power Plant Performance Monitoring and Optimization System

DOE and NETL have created an advanced, open-source computational platform through the Institute for the Design of Advanced Energy Systems (IDAES). The IDAES platform is a very extensive modeling environment that can be used for a broad range of power plant and process applications. MapEx Software is developing and commercializing a software application that makes it easier to set-up and run IDAES-based analyses. The MapEx-developed software application will replace the need for custom Python language coding with a user-friendly graphical user interface where the user can construct a flowsheet diagram of the IDAES model by inserting icons representing the plant equipment onto the screen. This application will make the implementation of modeling and optimization of existing fossil-fired power plants more straight-forward and less time-consuming. The effort focuses on performance monitoring and optimization of plant operations for the existing coal-fired power plant fleet but is built on a structure that allows expansion into the broad range of applications where IDAES methods may be applied.

20 FOSSIL-FUELED POWER PLANTS↗