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DOE OSTI2022

SIERRA/Aero User Manual (V.5.10)

SIERRA/Aero is a compressible fluid dynamics program intended to solve a wide variety compressible fluid flows including transonic and hypersonic problems. This document describes the commands for assembling a fluid model for analysis with this module, henceforth referred to simply as Aero for brevity. Aero is an application developed using the SIERRA Toolkit (STK). The intent of STK is to provide a set of tools for handling common tasks that programmers encounter when developing a code for numerical simulation. For example, components of STK provide field allocation and management, and parallel input/output of field and mesh data. These services also allow the development of coupled mechanics analysis software for a massively parallel computing environment.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

SIERRA/Aero Theory Manual - V.5.10

42 ENGINEERING↗

DOE OSTI2023

R “SHINY” GUI DEVELOPMENT FOR URANIUM ISOTOPIC ANALYSIS WITH MATRIX-ASSISTED IONIZATION MASS SPECTROMETRY

The international nuclear safeguards community continues to seek rapid, accurate, and precise characterization capabilities for the in-field measurement of uranium isotopic compositions in nuclear facilities. Mass spectrometry (MS) is considered the “gold standard” for analysis of relatively long-lived actinides such as uranium (U) and plutonium; however, conventional MS analysis often requires time consuming sample preparation and complex analytical methodologies that are difficult to perform in-field or in-facility. Matrix assisted ionization (MAI) is a novel ambient ionization MS technique (i.e., MAI-MS) that potentially addresses these challenges due to the relative simplicity of the ionization phenomenon and ruggedness of ambient MS instrumentation. Savannah River National Laboratory (SRNL, USA) has demonstrated this technique for nanogram-level 235U/238U isotope ratio measurements within seconds, with percent-level analytical uncertainties capable of discriminating depleted, natural, and low-enriched uranium. Current experimental work on developing MAI methods for uranium isotopic analysis has been enabled by parallel development of a comprehensive MAI-MS data analysis suite at SRNL. Development of this bespoke data analysis software was necessary because commercially available ambient MS software is poorly suited for uranium isotope ratio measurement. The effort leverages the power of R, a popular open-source programming language, and Shiny, an R package providing tools for graphical user interface (GUI) and web interface coding. This software allows researchers without any programming experience to harness and utilize R’s considerable data analysis/visualization power.

LaBone, Elizabeth D.↗

DOE OSTI2014

MO-E-17A-10: Evaluation of Body and Head Dimensions of Pediatric Patients as a Function of Age

Purpose: Phantom development in medical physics plays an important role in radiation dose assessment and image quality evaluation, and this is especially true in the pediatric patient population. The purpose of this investigation was to establish the relationship between patient age and patient size, focusing on the abdomen-pelvis and head effective diameters, for patients ranging in age from newborn to 18 years. Methods: A dose reporting tool for computed tomography systems was installed at our institution to achieve compliance with state law commencing on July 1, 2012. The software records a number of patient-specific data, and also reports CT dose metrics (CTDIvol and DLP) into the patients interpretive report. The database generated by the software was mined to determine patient effective diameter as a function of age for pediatric patients aged 0–18 years. CT protocols including abdomen-pelvis and routine head were evaluated, and specific to this study the patients age, gender and equivalent diameter were recorded. Results: Six age ranges were evaluated: A(0–3), B(4–6), C(7–9), D(10–12),E(13–15),F(16–18). For the torso in these groups based upon 694 patients, median effective diameters were 147, 167, 184, 214, 231, 246 mm, respectively. For the head (N=1833), median diameters were 143, 157, 162, 168, 174, and 174, respectively. Conclusion: A solid understanding of the approximate dimensions of pediatric patients as a function of age is useful in the development of age-based imaging protocols and dose assessments. CT dose-reporting tools generate a great deal of data with respect to body dimensions automatically. In this study, median equivalent diameters for the abdomen-pelvis and head of pediatric patients were evaluated. These data may prove useful in the development of both mathematical and physical phantoms for dosimetry and image quality assessment.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2013

Materials Inventory Database for the Light Water Reactor Sustainability Program

Scientific research involves the purchasing, processing, characterization, and fabrication of many sample materials. The history of such materials can become complicated over their lifetime – materials might be cut into pieces or moved to various storage locations, for example. A database with built-in functions to track these kinds of processes facilitates well-organized research. The Material Inventory Database Accounting System (MIDAS) is an easy-to-use tracking and reference system for such items. The Light Water Reactor Sustainability Program (LWRS), which seeks to advance the long-term reliability and productivity of existing nuclear reactors in the United States through multiple research pathways, proposed MIDAS as an efficient way to organize and track all items used in its research. The database software ensures traceability of all items used in research using built-in functions which can emulate actions on tracked items – fabrication, processing, splitting, and more – by performing operations on the data. MIDAS can recover and display the complete history of any item as a simple report. To ensure the database functions suitably for the organization of research, it was developed alongside a specific experiment to test accident tolerant nuclear fuel cladding under the LWRS Advanced Light Water Reactor Nuclear Fuels Pathway. MIDAS kept track of materials used in this experiment from receipt at the laboratory through all processes, test conduct and, ultimately, post-test analysis. By the end of this process, the database proved to be right tool for this program. The database software will help LWRS more efficiently conduct research experiments, from simple characterization tests to in-reactor experiments. Furthermore, MIDAS is a universal tool that any other research team could use to organize their material inventory.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2024

Software Quality Assurance Plan ANSYS LSDYNA 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 LS-DYNA is the most used explicit simulation program capable of simulating the response of materials to short periods of severe loading. Its many elements, contact formulations, material models, and other controls can be used to simulate complex models with control over all the details of the problem. ANSYS LS-DYNA has a vast array of capabilities to simulate extreme deformation problems using its explicit solver. Engineers can tackle simulations involving material failure and look at how the failure progresses through a part or through a system. Models with large amounts of parts or surfaces interacting with each other are also easily handled, and the interactions and load passing between complex behaviors are modeled accurately. Using computers with higher numbers of CPU cores can drastically reduce solution times. In addition, many consulting firms and hundreds of universities use 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 has successfully passed over 100 customer quality system audits against American Society of Mechanical Engineers (ASME) NQA-1 and 10 CFR Part 50, Appendix B, since the company was founded, over 60 of which have been since 1997. ANSYS has successfully passed over 100 International Organization for Standardization (ISO) 9001 assessments. ANSYS design analysis software is the first created within a quality system with ISO 9001 certification, which is the internationally accepted quality standard. Product development, testing, maintenance, and support processes also meet the US Nuclear Regulatory Commission’s (NRC’s) quality requirements, as they have for nearly four decades. ANSYS staff perform more than 60,000 software verification tests before releasing each new product. ASME NQA-1-2012 (Subpart 2.7 is specific to software) is the industry- and NRC-accepted approach (consensus standard) for meeting 10 CFR Part 50, Appendix B, requirements.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2017

Performance Analysis of OpenSHMEM Applications with TAU Commander

The TAU Performance System® (TAU) is a powerful and highly versatile profiling and tracing tool ecosystem for performance engineering of parallel programs. Developed over the last twenty years, TAU has evolved with each new generation of HPC systems and scales efficiently to hundreds of thousands of cores. TAU’s organic growth has resulted in a loosely coupled software toolbox such that novice users first encountering TAU’s complexity and vast array of features are often intimidated and easily frustrated. To lower the barrier to entry for novice TAU users, ParaTools and the US Department of Energy have developed “TAU Commander,” a performance engineering workflow manager that facilitates a systematic approach to performance engineering, guides users through common profiling and tracing workflows, and offers constructive feedback in case of error. This work compares TAU and TAU Commander workflows for common performance engineering tasks in OpenSHMEM applications and demonstrates workflows targeting two different SHMEM implementations, Intel Xeon “Haswell” and “Knights Landing” processors, direct and indirect measurement methods, callsite, profiles, and traces.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2014

Developments of the EXFOR Database: Possible New Formats

The EXFOR database is a collection of experimental nuclear reaction data, maintained by the IAEA on behalf of the International Network of Nuclear Reaction Data Centres (NRDC). The format for the storage of such data was first described in 1969 and while there have been many incremental changes over the years so that the format is now capable of containing a very wide range of measurement results, there is a growing realisation that a major change is required. Consequently the IAEA Nuclear Data Section (NDS) organised a Consultant's Meeting on ‘Further Development of EXFOR’ in 2012. This was an opportunity for a range of international experts to discuss ways of improving EXFOR and while this focused on new formats there was also discussion on ways of storing new data, new output formats and software tools such as editors. This paper will discuss recent and proposed changes to enable new quantities to be stored (such as coincidence measurements and covariances), the range of output formats available (e.g. C4 and X4+) which make interaction with the data more user friendly and the possible use of XML to modernise the database.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

Simulations of future particle accelerators: issues and mitigations

The ever increasing demands placed upon machine performance have resulted in the need for more comprehensive particle accelerator modeling. Computer simulations are key to the success of particle accelerators. Many aspects of particle accelerators rely on computer modeling at some point, sometimes requiring complex simulation tools and massively parallel supercomputing. Examples include the modeling of beams at extreme intensities and densities (toward the quantum degeneracy limit), and with ultra-fine control (down to the level of individual particles). In the future, adaptively tuned models might also be relied upon to provide beam measurements beyond the resolution of existing diagnostics. Much time and effort has been put into creating accelerator software tools, some of which are highly successful. However, there are also shortcomings such as the general inability of existing software to be easily modified to meet changing simulation needs. In this paper possible mitigating strategies are discussed for issues faced by the accelerator community as it endeavors to produce better and more comprehensive modeling tools. This includes lack of coordination between code developers, lack of standards to make codes portable and/or reusable, lack of documentation, among others.

43 PARTICLE ACCELERATORS↗

DOE OSTI2018

Preventing Run-Time Bugs at Compile-Time Using Advanced C++

When writing software, we develop algorithms that tell the computer what to do at run-time. Our solutions are easier to understand and debug when they are properly modeled using class hierarchies, enumerations, and a well-factored API. Unfortunately, even with these design tools, we end up having to debug our programs at run-time. Worse still, debugging an embedded system changes its dynamics, making it tough to find and fix concurrency issues. This paper describes techniques using C++ to detect run-time bugs *at compile time*. A concurrency library, developed at Fermilab, is used for examples in illustrating these techniques.

43 PARTICLE ACCELERATORS↗

DOE OSTI2020

Survey of Modeling and Simulation Techniques for Advanced Manufacturing Technologies Volume I – Predicting Initial Microstructures

This report summarizes the current state of modeling and simulation methods for predicting the initial structure and properties of material in components assembled using advanced manufacturing technologies (AMTs). The report is the first volume in a two-volume series. This first volume focuses on predicting initial microstructures of AM material. The second volume discusses predicting material properties given the initial microstructure. The focus is on technologies of particular relevance to the design and manufacture of nuclear reactor components. The purpose of the report is to help develop the technical knowledge base to support regulatory decisions that will be needed to assess nuclear components manufactured with AMTs as these components are installed at nuclear power plants (NPPs). The report develops a list of AMTs of particular interest to the NRC and summarizes the key microstructural features and corresponding processing parameters relevant to each technology. Further sections describe available physically-based and data-driven prediction methods and survey widely available software tools. The report concludes with a summary of gaps that may be of particular interest to the NRC when evaluating modeling and simulation methods for AMTs.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2022

Fundamental Mechanisms Controlling Dislocation-Obstacle Interactions in Metals and Alloys

This project combined modeling and experimentation across micro-meso-macro length scales to investigate the role of long-range internal stresses associated with obstacles and dislocation populations, in the deformation response of cubic metals. In addition to unique insights into the physical behavior of metals, advances were also made in modeling techniques and tools at the meso and atomistic level, and new characterization methods were developed and disseminated to the scientific community. Twenty eight journal papers, two dissertations and three theses have served as vehicles to share the gained scientific knowledge, and two open-source software packages have been developed, maintained and distributed. Additional publications are in progress.

36 MATERIALS SCIENCE↗

DOE OSTI2022

GeoTGo: AI/ML software for development of community geothermal resources

For effective and equitable outcomes in achieving the national goal of net-zero carbon emissions, communities must be not only included, but even lead the implementation of innovative green-energy technologies. Collaborations with communities should happen through informed decision-making, community-centered research and engagement of stakeholders at the local, state, and regional levels. Community-led research and implementation are fundamental to achieving success. These collaborations include rule makers, environmental regulators, clean energy industries, and technology researchers and developers. Unfortunately, many green infrastructure initiatives still adhere to a top-down and expert-driven process of site selection and design without awareness and acknowledgment of public engagement needs. This can lead to costly delays, including lawsuits, and ultimately less than desired or lacking outcomes as well as missed opportunities1. Geothermal, like many new technologies whose social and economic impacts are not fully understood, often cause disproportionately high adverse effects on disadvantaged communities. These effects can be related to human health, environmental, climate, and other cumulative impacts, as well as the accompanying economic challenges of these impacts. We are focusing our work on the needs of the New Mexico Native American Pueblos and Tribes (NMP&T). To address these needs, we are developing a novel web-based interactive software and user friendly interface called GeoTGO (https://geotgo.com) that provides everything that is needed for communities to better understand and develop their geothermal resources. We will bridge the gap between technology advancements and community needs by facilitating the interactions between the geothermal industry, regulators, stakeholders, and end-users. GeoTGO will merge data, software (including data analysis, text mining, artificial intelligence, and modeling tools), knowledge, expertise, and experience to provide fast processing and dissemination of the latest information about cutting-edge geothermal technologies to users and communities. More information about the project is available at https://envitrace.com/projects/geotgo.html.

15 GEOTHERMAL ENERGY↗

DOE OSTI2023

Learning to Predict and Improve Build Successes in Package Ecosystems

Software has become increasingly complex, with a typical application depending on tens or hundreds of packages. Finding compatible versions and build configurations of these packages is challenging. This paper presents a method to learn the likelihood of software build success, and techniques for leveraging this information to guide dependency solvers to better software configurations. We leverage the heavily parameterized package recipes from the Spack package manager to produce a training data set of builds, and we use Graph Neural Networks to learn whether a given package configuration will build successfully or not. We apply our tool to the U.S. Exascale Computing Project’s software stack. We demonstrate its effectiveness in predicting whether a given package will build successfully. We show that our technique can be used to improve the solutions generated by dependency solvers, reducing the need for developers to find working builds by trial and error.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

PHASM: A Toolkit for Creating AI Surrogate Models within Legacy Codebases

PHASM (“Parallel Hardware viA Surrogate Models”) is a software toolkit for creating AI-based surrogate models of scientific code. AI-based surrogate models are widely used for creating fast and inverse simulations. PHASM anticipates an additional future use case: adapting legacy code to modern hardware. While data centers are investing in heterogeneous hardware such as GPUs and FPGAs, many established scientific codebases remain unable to take advantage of the hardware’s higher parallelism without undergoing a costly rewrite. An alternative is to train a AI-based surrogate model to mimic computationally intensive functions in the code, and run the surrogate instead. PHASM formalizes a development lifecycle for such surrogate models, including discovering functions amenable to replacement with a surrogate model, predicting the resulting performance, identifying the function’s space of inputs and outputs, binding the model to the code, and managing model versions. A suite of software tools for facilitating these steps was written and validated against a set of model problems.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2018

Economic Sizing of Batteries for the Smart Home: Preprint

This paper presents a methodology to economically size a home battery based on parametric analysis using home energy management system (HEMS) software to optimally dispatch the battery along with controllable loads under several use cases. We account for connected equipment, controls, renewable resources, and other factors such as building characteristics and utility tariffs. The paper defines an analytical pathway for such a sizing tool, develops initial sizing guidance, and clarifies technical and market opportunities for home batteries in the context of existing and emerging equipment and control technologies. A parametric analysis that included 132 scenarios has been performed based on different combinations of pertinent parameters. Results indicate that four variables dominate the decision-making process: application scenarios (new construction or retrofit), utility tariffs, existence of HEMS, and the anticipated payback time. Life-cycle cost analysis indicated that in the absence of utility incentives, batteries plus HEMS have a payback time of longer than 10 years for new construction under a time-of-use rate structure and feed-in tariff; larger batteries have a longer payback time but may provide more benefits to utilities on reducing power backfeed under certain circumstances.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2014

Web-Based Geographic Information System Tool for Accessing Hanford Site Environmental Data

Data volume, complexity, and access issues pose severe challenges for analysts, regulators and stakeholders attempting to efficiently use legacy data to support decision making at the U.S. Department of Energy’s (DOE) Hanford Site. DOE has partnered with the Pacific Northwest National Laboratory (PNNL) on the PHOENIX (PNNL-Hanford Online Environmental Information System) project, which seeks to address data access, transparency, and integration challenges at Hanford to provide effective decision support. PHOENIX is a family of spatially-enabled web applications providing quick access to decades of valuable scientific data and insight through intuitive query, visualization, and analysis tools. PHOENIX realizes broad, public accessibility by relying only on ubiquitous web-browsers, eliminating the need for specialized software. It accommodates a wide range of users with intuitive user interfaces that require little or no training to quickly obtain and visualize data. Currently, PHOENIX is actively hosting three applications focused on groundwater monitoring, groundwater clean-up performance reporting, and in-tank monitoring. PHOENIX-based applications are being used to streamline investigative and analytical processes at Hanford, saving time and money. But more importantly, by integrating previously isolated datasets and developing relevant visualization and analysis tools, PHOENIX applications are enabling DOE to discover new correlations hidden in legacy data, allowing them to more effectively address complex issues at Hanford.

decision support↗

DOE OSTI2014

Conformation-independent structural comparison of macromolecules with ProSMART

The Procrustes Structural Matching Alignment and Restraints Tool (ProSMART) has been developed to allow local comparative structural analyses independent of the global conformations and sequence homology of the compared macromolecules. This allows quick and intuitive visualization of the conservation of backbone and side-chain conformations, providing complementary information to existing methods. The identification and exploration of (dis)similarities between macromolecular structures can help to gain biological insight, for instance when visualizing or quantifying the response of a protein to ligand binding. Obtaining a residue alignment between compared structures is often a prerequisite for such comparative analysis. If the conformational change of the protein is dramatic, conventional alignment methods may struggle to provide an intuitive solution for straightforward analysis. To make such analyses more accessible, the Procrustes Structural Matching Alignment and Restraints Tool (ProSMART) has been developed, which achieves a conformation-independent structural alignment, as well as providing such additional functionalities as the generation of restraints for use in the refinement of macromolecular models. Sensible comparison of protein (or DNA/RNA) structures in the presence of conformational changes is achieved by enforcing neither chain nor domain rigidity. The visualization of results is facilitated by popular molecular-graphics software such as CCP4mg and PyMOL, providing intuitive feedback regarding structural conservation and subtle dissimilarities between close homologues that can otherwise be hard to identify. Automatically generated colour schemes corresponding to various residue-based scores are provided, which allow the assessment of the conservation of backbone and side-chain conformations relative to the local coordinate frame. Structural comparison tools such as ProSMART can help to break the complexity that accompanies the constantly growing pool of structural data into a more readily accessible form, potentially offering biological insight or influencing subsequent experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗