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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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DOE OSTI2023

Scribe Network API v.1.0.0

SAND2023-07864O Scribe Network API is an add-on tool for Scribe3D software. Scribe Network API documents tabletop exercises in trainings and plays back simulated videos of the scenarios and responses. Users can apply the software to compiled projects, or to a simple visual studio project solution package. The software runs a web application that relays information between computers using Scribe3D through a web application, or web app. The web app involves a representational state transfer (REST) application programming interface that handles sending and receiving Scribe save files and an SQL server that stores the save files. This follow-on package allows users to facilitate a networked tabletop exercise. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Noel, Todd↗

DOE OSTI2025

CO2 Enhanced Oil Recovery Evaluation System (CO2_E_EvSystem), Version 2025

The United States Department of Energy’s (DOE’s) Office of Fossil Energy and the National Energy Technology Laboratory (NETL) developed a suite of screening-level, techno-economic models/tools, known as the CO2_E_EvSystem, to evaluate technical aspects and costs of using carbon dioxide (CO2) enhanced oil recovery (EOR) to store CO2 and produce oil. CO2_E_EvSystem has three software components and several input and output files. The software components are CO2_E_EvTool, CO2_Prophet, and CO2_E_COM. Almost all computational work is performed by CO2_Prophet and CO2_E_COM, which are both Fortran programs. The primary role of CO2_E_EvTool is to manage input and output files for the two programs, run the two programs, allow multiple oilfields to be evaluated in a single run, and generate files that summarize the results for all the oilfields run. This version of the CO2_E_EvSystem includes a residual oil zone dataset from the San Andres formation, Permian Basin, to demonstrate the system and guide users on attributes needed for dataset inputs.

AS↗

DOE OSTI2017

File format for normalizing radiological concentration exposure rate and dose rate data for the effects of radioactive decay and weathering processes

This report specifies the electronic file format that was agreed upon to be used as the file format for normalized radiological data produced by the software tool developed under this TI project. The NA-84 Technology Integration (TI) Program project (SNL17-CM-635, Normalizing Radiological Data for Analysis and Integration into Models) investigators held a teleconference on December 7, 2017 to discuss the tasks to be completed under the TI program project. During this teleconference, the TI project investigators determined that the comma-separated values (CSV) file format is the most suitable file format for the normalized radiological data that will be outputted from the normalizing tool developed under this TI project. The CSV file format was selected because it provides the requisite flexibility to manage different types of radiological data (i.e., activity concentration, exposure rate, dose rate) from other sources [e.g., Radiological Assessment and Monitoring System (RAMS), Aerial Measuring System (AMS), Monitoring and Sampling). The CSV file format also is suitable for the file format of the normalized radiological data because this normalized data can then be ingested by other software [e.g., RAMS, Visual Sampling Plan (VSP)] used by the NA-84’s Consequence Management Program.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2018

Early Science on Theta

At the Argonne Leadership Computing Facility, the process for standing up a new system is paired with The Early Science Program. This competitive program prepares a select group of applications science teams to use the new machine very readily by providing them staff support and early access to preproduction system hardware and software. As a result, this column describes three Theta Early Science projects: two science applications and one code development effort.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Process Image Analysis using Big Data, Machine Learning, and Computer Vision

The development of algorithms for machine learning and data analysis for the 3013 MIS corrosion surveillance program is a collaborative effort by SRNL, USC and GT. For corrosion detection, LCM image data is extracted from large binary files, with software written to convert the data to physical attributes (i.e. height, color and grayscale values; all as functions of a location in a plane projection). The user interface for the software permits selective downloading of binary data and interrogation of attributes. User input thresholds are used to flag attributes of interest. Machine learning algorithms, developed for this application, are used to determine whether the features are the result of corrosion. To address the fundamental mechanisms of corrosion, machine learning algorithms are being developed to derive interatomic potential force-fields from ab-initio DFT calculations. The goal is to apply molecular modeling on a large enough scale to guide the design of resistant materials.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2023

Normality of I-V Measurements Using ML

There is an increased interest in instrument-computing ecosystems (ICEs) that support science workflows empowered by AI-automated experiments and computations in diverse areas. In particular, electrochemistry ICEs are promising for accelerating the design and discovery of electrochemical systems for energy storage and conversion, by automating significant parts of workflows that combine synthesis and characterization experiments with computations. They require the integration of flow controllers, solvent containers, pumps, fraction collectors, and potentiostats, all connected to an electrochemical cell, as illustrated in Fig. 1. These are specialized instruments with custom software that is not originally designed for network integration. We developed network and software solutions for electrochemical workflows that adapt system and instrument settings in real-time for multiple rounds of experiments. In particular, we developed Python wrappers for Application Programming Interfaces (APIs) of instrument commands and Pyro client-server modules that enable them to be executed from remote computers. The entire workflow is orchestrated by a Jupyter notebook running on a remote computer.

Al Najjar, Anees↗

DOE OSTI2021

Implementation of Relativistic Coupled Cluster Theory for Massively Parallel GPU-Accelerated Computing Architectures

In this paper, we report reimplementation of the core algorithms of relativistic coupled cluster theory aimed at modern heterogeneous high-performance computational infrastructures. The code is designed for parallel execution on many compute nodes with optional GPU coprocessing, accomplished via the new ExaTENSOR back end. The resulting ExaCorr module is primarily intended for calculations of molecules with one or more heavy elements, as relativistic effects on the electronic structure are included from the outset. In the current work, we thereby focus on exact two-component methods and demonstrate the accuracy and performance of the software. The module can be used as a stand-alone program requiring a set of molecular orbital coefficients as the starting point, but it is also interfaced to the DIRAC program that can be used to generate these. We therefore also briefly discuss an improvement of the parallel computing aspects of the relativistic self-consistent field algorithm of the DIRAC program.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Shadow of the Future: Developing Trust and Software within the Exascale Computing Project

Collaboration and team science are emerging areas of interest in software production. Historically, multi-institutional research collaborations are difficult to initiate and maintain, negatively impacting communication, negotiation, and dialogue between industry, government, and academic researchers. The Exascale Computing Project (ECP), a massive, multi-team, high-stakes initiative, facilitated broader research collaboration under a shared funding structure and extended timeline to support scientific discovery. Here, we conducted interviews with ECP teams, representing a variety of domain specialties, research institutions, and programming backgrounds. Using thematic analysis, we assessed how ECP’s structure created an environment of increased trust among projects and how software shared between teams facilitated sustained collaboration. We found that the expectation of future collaboration, i.e., the shadow of the future, greatly enhanced trust among teams and the quality of scientific software produced. Based on our findings within ECP projects, we connect to the existing literature on trust in software engineering and share recommendations for sustainable multi-institutional collaboration and shared best software practices.

Exascale computing project↗

DOE OSTI2016

A journey from nuclear criticality methods to high energy density radflow experiments

Los Alamos National Laboratory is a nuclear weapons laboratory supporting our nation's defense. In support of this mission is a high energy-density physics program in which we design and execute experiments to study radiationhydrodynamics phenomena and improve the predictive capability of our largescale multi-physics software codes on our big-iron computers. The Radflow project’s main experimental effort now is to understand why we haven't been able to predict opacities on Sandia National Laboratory's Z-machine. We are modeling an increasing fraction of the Z-machine's dynamic hohlraum to find multi-physics explanations for the experimental results. Further, we are building an entirely different opacity platform on Lawrence Livermore National Laboratory's National Ignition Facility (NIF), which is set to get results early 2017. Will the results match our predictions, match the Z-machine, or give us something entirely different? The new platform brings new challenges such as designing hohlraums and spectrometers. The speaker will recount his history, starting with one-dimensional Monte Carlo nuclear criticality methods in graduate school, radiative transfer methods research and software development for his first 16 years at LANL, and, now, radflow technology and experiments. Who knew that the real world was more than just radiation transport? Experiments aren't easy and they are as saturated with politics as a presidential election, but they sure are fun.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

DOE OSTI2017

Multiscale Modeling and Uncertainty Quantification for Nuclear Fuel Performance

In this project, we will address the challenges associated with constructing high fidelity multiscale models of nuclear fuel performance. We (*) propose a novel approach for coupling mesoscale and macroscale models, (*) devise efficient numerical methods for simulating the coupled system, and (*) devise and analyze effective numerical approaches for error and uncertainty quantification for the coupled multiscale system. As an integral part of the project, we will carry out analysis of the effects of upscaling and downscaling, investigate efficient methods for stochastic sensitivity analysis of the individual macroscale and mesoscale models, and carry out a posteriori error analysis for computed results. We will pursue development and implementation of solutions in software used at Idaho National Laboratories on models of interest to the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2017

A journey from nuclear criticality methods to high energy density radflow experiments

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

SPARTAN (Scalable Probabilistic Application Reconfigurable Tensor Autonomous Network)

The technical founder of Ludwig Computing Inc has been competitively selected for support by Cyclotron Road, a U.S. Department of Energy (DOE) Advanced Manufacturing Office (AMO) Lab-Embedded Entrepreneurship Program (LEEP) through an approved merit review process. Ludwig Computing Inc, supported by the U.S. Department of Energy's Advanced Manufacturing Office through the Cyclotron Road program, has investigated the advantages of probabilistic computing for real-world compute-intensive applications. This research adds to the understanding of alternative computing paradigms by exploring a unique hardware-software co-design that integrates quantum computing methods with nature-inspired problem-solving techniques. The project's focus on areas such as combinatorial optimization, graph analytics, and machine learning demonstrates the potential for significant advancements in computational efficiency and performance. By harnessing natural randomness to streamline large circuits into fewer devices, Ludwig's approach enables massive parallelism, potentially offering higher throughput, speed, and energy efficiency compared to conventional hardware solutions. This work benefits the public by paving the way for more efficient computing solutions that could address complex real-world problems while potentially reducing energy consumption in data-intensive industries.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

(U)Vendor Sanitization Requirements – SIEMENS Control

This document defines the software requirements for the sanitization of the IPC and or the controller. The system is intended to manage part programs and associated data (e.g. simulations, probing data) by capturing metadata, securely sanitizing files, logging operations, backing up data to a defined path, deploying a user defined program to a controller, and restoring part programs and associated data when required.

42 ENGINEERING↗

DOE OSTI2016

Performance Monitoring using Pecos (V.0.1)

Advances in sensor technology have rapidly increased our ability to monitor natural and human-made physical systems. In many cases, it is critical to process the resulting large volumes of data on a regular schedule and alert system operators when the system has changed. Automated quality control and performance monitoring can allow system operators to quickly detect performance issues. Pecos is an open source python package designed to address this need. Pecos includes built-in functionality to monitor performance of time series data. The software can be used to automatically run a series of quality control tests and generate customized reports which include performance metrics, test results, and graphics. The software was developed specifically for solar photovoltaic system monitoring, and is intended to be used by industry and the research community. The software can easily be customized for other applications. The following Pecos documentation includes installation instructions and examples, description of software features, and software license. It is assumed that the reader is familiar with the Python Programming Language. References are included for additional background on software components.

47 OTHER INSTRUMENTATION↗

DOE OSTI2017

Decaf: Decoupled Dataflows for In Situ High-Performance Workflows

Decaf is a dataflow system for the parallel communication of coupled tasks in an HPC workflow. The dataflow can perform arbitrary data transformations ranging from simply forwarding data to complex data redistribution. Decaf does this by allowing the user to allocate resources and execute custom code in the dataflow. All communication through the dataflow is efficient parallel message passing over MPI. The runtime for calling tasks is entirely message-driven; Decaf executes a task when all messages for the task have been received. Such a messagedriven runtime allows cyclic task dependencies in the workflow graph, for example, to enact computational steering based on the result of downstream tasks. Decaf includes a simple Python API for describing the workflow graph. This allows Decaf to stand alone as a complete workflow system, but Decaf can also be used as the dataflow layer by one or more other workflow systems to form a heterogeneous task-based computing environment. In one experiment, we couple a molecular dynamics code with a visualization tool using the FlowVR and Damaris workflow systems and Decaf for the dataflow. In another experiment, we test the coupling of a cosmology code with Voronoi tessellation and density estimation codes using MPI for the simulation, the DIY programming model for the two analysis codes, and Decaf for the dataflow. Such workflows consisting of heterogeneous software infrastructures exist because components are developed separately with different programming models and runtimes, and this is the first time that such heterogeneous coupling of diverse components was demonstrated in situ on HPC systems.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2015

Development of tritium technologies at KAERI

Korea has been operating a CANDU nuclear power plant since 1983. Tritium generated in the heavy water of the plant is removed by the Wolsong TRF (Tritium Removal Facility) and measurement campaigns of tritium near the power plant have shown the efficiency of the TRF system. The HANARO reactor uses heavy water as both reflector and moderator. In HANARO the tritiated water removal system consists of compressors, condensers, and adsorption beds. A tritium behavior analysis code (TRIBAC) for a Very High Temperature Gas-Cooled Reactor (VHTR) is under development at KAERI. The TRIBAC computer software has been equipped with models for tritium production, purification, and leakage, as well as chemisorption and tritium behavior, in the hydrogen production system. Korea takes part into the ITER program and is responsible for the supply of an SDS (Tritium Storage and Delivery System). Within this program Korea has launched an experimental program to study the physico-chemical properties of metal and their hydrides in which hydrogen isotope gases can be stored and removed safely.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2025

Tough Errors Are no Match (TEAM): Optimizing the quantum compiler for noise resilience

This report summarizes Unitary Fund’s contributions to the Department of Energy’s TEAM project (DE-SC0020266) under Thrust 2: Quantum Programming and Compilation. The central outcomes of this work have been the development of Mitiq, an open-source Python toolkit for applying quantum error mitigation (QEM) techniques to noisy quantum programs, and the invention, benchmarking and theoretical investigation of novel QEM techniques. Additional outcomes include the development of other open source software packages for the usage, simulation and control of quantum computers.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2015

Shields - Code Coupling

This PowerPoint presentation focuses on the history and benefits of the Space Weather Modeling Framework (SWMF) code and collaborative software development.

79 ASTRONOMY AND ASTROPHYSICS↗