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DOE OSTI2017

Methods, media, and systems for detecting attack on a digital processing device

Methods, media, and systems for detecting attack are provided. In some embodiments, the methods include: comparing at least part of a document to a static detection model; determining whether attacking code is included in the document based on the comparison of the document to the static detection model; executing at least part of the document; determining whether attacking code is included in the document based on the execution of the at least part of the document; and if attacking code is determined to be included in the document based on at least one of the comparison of the document to the static detection model and the execution of the at least part of the document, reporting the presence of an attack. In some embodiments, the methods include: selecting a data segment in at least one portion of an electronic document; determining whether the arbitrarily selected data segment can be altered without causing the electronic document to result in an error when processed by a corresponding program; in response to determining that the arbitrarily selected data segment can be altered, arbitrarily altering the data segment in the at least one portion of the electronic document to produce an altered electronic document; and determining whether the corresponding program produces an error state when the altered electronic document is processed by the corresponding program.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2019

Methods, media, and systems for detecting attack on a digital processing device

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

ESnet Requirements Review Program Through the IRI Lens: A Meta-Analysis of Workflow Patterns Across DOE Office of Science Programs (Final Report)

The Department of Energy (DOE) ensures America’s security and prosperity by addressing its energy, environmental, and nuclear challenges through transformative science and technology solutions. The DOE’s Office of Science (SC) delivers groundbreaking scientific discoveries and major scientific tools that transform our understanding of nature and advance the energy, economic, and national security of the United States. The SC’s programs advance DOE mission science across a wide range of disciplines and have developed the research infrastructure needed to remain at the forefront of scientific discovery. The DOE SC’s world-class research infrastructure — exemplified by the 28 SC scientific user facilities — provides the research community with premier observational, experimental, computational, and network capabilities. Each user facility is designed to provide unique capabilities to advance core DOE mission science for its sponsor SC program and to stimulate a rich discovery and innovation ecosystem. Research communities gather and flourish around each user facility, bringing together diverse perspectives. A hallmark of many facilities is the large population of students, postdoctoral researchers, and early-career scientists who contribute as full-fledged users. These facility staff and users collaborate over years to devise new approaches to utilizing the user facility’s core capabilities. The history of the SC user facilities has many examples of wildly inventive researchers challenging operational orthodoxy to pioneer new vistas of discovery; for example, the use of the synchrotron X-ray light sources for study of proteins and other large biological molecules. This continual reinvention of the practice of science — as users and staff forge novel approaches expressed in research workflows — unlocks new discoveries and propels scientific progress. Within this research ecosystem, the high-performance computing (HPC) and networking user facilities stewarded by SC’s Advanced Scientific Computing Research (ASCR) program play a dynamic cross-cutting role, enabling complex workflows demanding high performance data, networking, and computing solutions. The DOE SC’s three HPC user facilities and the Energy Sciences Network (ESnet) high-performance research network serve all of the SC’s programs as well as the global research community. Argonne Leadership Computing Facility (ALCF), the National Energy Research Scientific Computing Center (NERSC), and Oak Ridge Leadership Computing Facility (OLCF) conceive, build, and provide access to a range of supercomputing, advanced computing, and large-scale data-infrastructure platforms, while ESnet interconnects DOE SC research infrastructure and enables seamless exchange of scientific data. All four facilities operate testbeds to expand the frontiers of computing and networking research. Together, the ASCR facilities enterprise seeks to understand and meet the needs and requirements across SC and DOE domain science programs and priority efforts, highlighted by the formal requirements reviews (RRs) methodology. In recent years, the research communities around the SC user facilities have begun experimenting with and demanding solutions integrated with HPC and data infrastructure. This rise of integrated-science approaches is documented in many community and high-level government reports. At the dawn of the era of exascale science and the acceleration of artificial intelligence (AI) innovation, there is a broad need for integrated computational, data, and networking solutions. In response to these drivers, DOE has developed a vision for an Integrated Research Infrastructure (IRI): To empower researchers to meld DOE’s world-class research tools, infrastructure, and user facilities seamlessly and securely in novel ways to radically accelerate discovery and innovation.

42 ENGINEERING↗

DOE OSTI2015

Rapid Computer Aided Ligand Design and Screening of Precious Metal Extractants from TRUEX Raffinate with Experimental Validation

Rhodium is the most extensively used metal in catalytic applications; it occurs in mixed ores with platinum group metals (PGMs) in the earth’s crust in low concentrations (0.4 - 10 ppb). It is resistant to aerial oxidation and insoluble in all acids, including aqua regia, making classical purification methods time-consuming and inefficient. To ensure adequate purity, several precipitation and dissolution steps are necessary during separation. Low abundance, high demand, and extensive processing make rhodium the most expensive of all PGMs. From alternative sources, rhodium is also produced in sufficient quantities (0.47 kg per ton initial heavy metal (tIHM)) during the fission of U-235 in nuclear reactors along with other PGMs (i.e., Ag, Pd, Ru). A typical power water reactor operating with UO 2 fuel after cooling can generate PGMs in quantities greater than found in the earth’s crust (0.5-2 kg/tIHM). This currently untapped supply of PGMs has the potential to yield $5,000-30,000/tIHM. It is estimated that by the year 2030, the amount of rhodium generated in reactors could exceed natural reserves. Typical SNF processing removes the heavier lanthanides and actinides and can leave PGMs at ambient temperatures in aqueous acidic (Cl⁻ or NO 3 ⁻; pH < 1) solutions at various activities. While the retrieval of these precious metals from SNF would minimize waste generation and improve resource utilization, it has been difficult to achieve thus far. Two general strategies have been utilized to extract Rh(III) from chloride media: ion pairing and coordination complexation. Ion pairing mechanisms have been studied primarily with the tertiary and quaternary amines. Additionally, mixed mechanism extractions have been observed in which ion pairing is the initial mechanism, and longer extraction equilibrium time generated coordination complexes. Very few coordination complexation extraction ligands have been studied. This project approached this problem through the design of a software program that uses state-of-the-art computational combinatorial chemistry, and is developed and validated with experimental data acquisition; the resulting tool allows for rapid design and screening of new ligands for the extraction of precious metals from SNF. This document describes the software that has been produced, ligands that have been designed, and fundamental new understandings of the extraction process of Rh(III) as a function of solution phase conditions (pH, nature of acid, etc.).

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2026

EvaluateFlux, VARPOW, VARPEAK, and DIF3DtoVTK Utility Programs for DIF3D (Rev. 1)

The DIF3D-VARIANT solver is part of the DIF3D code which was developed at ANL for engineering level predictive analysis of nuclear reactor cores. Over the course of the last 20 years, the DIF3D-VARIANT option of DIF3D has become increasingly more used because of improvements in computer memory capabilities and performance. This is beneficial to the users of DIF3D as DIF3D-VARIANT is able to apply both p- and h-spatial mesh refinement strategies in diffusion and transport theory. Given its greater use, utility programs were created to assist in post-processing the DIF3D output. This document discusses the basic execution process of DIF3D and the output files it creates but is primarily focused on being the manual for the utility programs EvaluateFlux, VARPOW, VARPEAK, and DIF3DtoVTK.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2018

An Introduction to UNIX, Emacs, Latex, and Python

This document is designed to give a brief introduction to the UNIX Operating System, Emacs, Latex, and Python. Section 1 focuses on UNIX, and presents the basics of the file system, a variety of common commands, and a handful of slightly more in depth topics. Section 2 introduces Emacs and its somewhat unusual keyboard controls. In Section 3, the basics of creating a document in Latex are demonstrated. Finally, Section 4 provides the foundation needed to begin programming in Python.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Initial full core SMR simulations with NekRS

This document describes the completion of a recent milestone of the ExaSMR program concerning "Full core simulations". The ExaSMR project is developing tools for coupling Monte Carlo (MC) radiation transport solvers to a computational fluid dynamics (CFD) solver. Work is based on the Shift MC, OpenMC MC, and Nek5000/NekRS CFD codes. As part of this milestone, a novel set of pin-resolved CFD full-core simulations have been performed for the first time. These simulations represent a significant increase in capability in what is now possible with CFD on pre-Exascale systems. The simulations have been performed with the spectral element solvers NekRS on the supercomputer Summit. Multiple simulations campaigns have been conducted: (1) LES simulations in bare bundle, (2) RANS simulations in bare bundles, (3) RANS simulations with momentum sources and (4) Conjugate heat transfer calculations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2015

Post-closure program streamlining at the Nevada national security site - 15290

More than 200 sites on the Nevada National Security Site (NNSS), Nevada Test and Training Range (NTTR), and Tonopah Test Range (TTR) have been closed in place. At these sites, contamination has been left in place, and protection of human health, safety, and the environment is ensured through the establishment of use restrictions (URs). Post-closure requirements were initially established in the Closure Report (CR) for each site and include a variety of inspection, monitoring, maintenance, and reporting commitments. Post-closure requirements and site controls (fences, monuments, soil covers, and postings) may vary depending on site location, accessibility, land use scenario, and the nature of contaminants left in place. Corrective Action Sites (CASs) on the NNSS, NTTR, and TTR have been identified for closure under the Federal Facility Agreement and Consent Order (FFACO), which was signed in 1996. Over 1,900 CASs have been closed under the framework of the FFACO, and more than 200 of those have URs. Many post-closure requirements have been modified over time. In addition, because the scope of the program has spanned almost 20 years, the post-closure requirements have varied due to changing strategies and expectations. Because of the number of sites closed over the course of the program, post-closure requirements are found in hundreds of closure documents, addendums, errata sheets, Records of Technical Change, inspection reports, permit modifications, and correspondence. Furthermore, resources such as personnel and funding necessary to conduct the post-closure program have diminished, while computer capabilities and configuration control principles have improved since closure activities under the FFACO began. Because of these factors, to effectively manage the post-closure program, ensure that all commitments are being met, and improve the ease of identifying the most current post-closure requirements for each UR, the current requirements for every use-restricted site under the purview of the U.S. Department of Energy, National Nuclear Security Administration Nevada Field Office will be consolidated into a single Post-Closure Plan. The Consolidated Post-Closure Plan will also outline a strategy and present possible criteria that may be used for future evaluation of post-closure requirements. Continual assessment of the post-closure program will ensure that the post-closure requirements for URs across the NNSS, NTTR, and TTR are consistently justifiable and sufficient to protect site workers, the public, and the environment while increasing efficiency. Future changes to post-closure requirements and justification for those changes will be recorded in revisions to the Consolidated Post-Closure Plan. This process will provide a comprehensive, consistent, and streamlined method for evaluation of post-closure requirements and implementation of changes. (authors)

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

High Energy Physics Network Requirements Review: Final Report, July 2024–December 2024

The world-class research infrastructure at the US Department of Energy (DOE) Office of Science (SC) provides the research community with premier observational, experimental, computational, and network capabilities. Each user facility is designed to provide unique capabilities to advance the core DOE mission in science and technology for its SC program to stimulate rich scientific discoveries and enhance its innovation ecosystem. Research communities gather and flourish around each user facility, bringing together new and enhanced perspectives. The continual reinvention of the practice of science — as users and staff forge novel approaches expressed in research workflows — unlocks new discoveries and propels scientific progress. Within this research ecosystem, the high-performance computing (HPC) and networking user facilities stewarded by the SC’s Advanced Scientific Computing Research (ASCR) program play a dynamic cross-cutting role, enabling complex workflows demanding high-performance data, networking, and computing solutions. The ASCR facilities enterprise seeks to understand and meet the needs and requirements across SC and DOE domain science programs and priority efforts, highlighted by the formal requirements review methodology. Between July and December 2024, the Energy Sciences Network (ESnet) and the Office of High Energy Physics (HEP) of the DOE-SC organized an ESnet requirements review of HEP-supported program activities. Preparation for these events included identification of key stakeholders: program and facility management, research groups, and technology providers. Each stakeholder group was asked to prepare formal case study documents about its relationship to the HEP program to build a complete understanding of the current, near-term, and long-term status, expectations, and processes that will support the science going forward.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

A continuous integration and web framework in support of the ATLAS publication process

The ATLAS collaboration defines methods, establishes procedures, and organises advisory groups to manage the publication processes of scientific papers, conference papers, and public notes. All stages are managed through web systems, computing programs, and tools that are designed and developed by the collaboration. A framework called FENCE is integrated into the CERN GitLab software repository, to automatically configure workspaces where each analysis can be documented by the analysis team and managed by the relevant coordinators. Continuous integration is used to guide the writers in applying consistent and correct formatting when preparing papers to be submitted to scientific journals. Additional software assures the correctness of other aspects of each paper, such as the lists of collaboration authors, funding agencies, and foundations. The framework and the workflow therein provide automatic and easy support to the researchers and facilitates each phase of the publication process, allowing authors to focus on the article contents. The framework and its integration with the most up to date and efficient tools has consequently provided a more professional and efficient automatized work environment to the whole collaboration.

47 OTHER INSTRUMENTATION↗

DOE OSTI2026

Genesis Data Card Schema, Template and Supporting Tools

Genesis Data Cards provide a standardized template and schema for documenting scientific datasets in support of discovery, access, interoperability, reusability, governed use, and AI usability. This release of the Genesis Data Card repository includes a versioned Markdown template, a LinkML schema with generated Pydantic and JSON artifacts, schema documentation, and example completed data cards. Validation tooling is provided to ensure that completed data cards conform to the schema prior to submission. Accompanying documentation for the structured metadata is provided as a Field Reference Guide. The schema and accompanying template provided in this repository address the call for actionable context that enables humans and AI systems to find, access, interpret, cite, and reuse data, and, when appropriate, integrate it into AI and machine learning workflows. The data card is intended to serve as a common metadata artifact intended to support standardized, cross-program dataset documentation across Department of Energy (DOE)-aligned efforts, including but not limited to Genesis Mission-related implementations, the Office of Science, National Nuclear Security Administration (NNSA), and Advanced Simulation and Computing (ASC) data governance and stewardship initiatives.

data card↗

DOE OSTI2016

DOE and JAEA Field Trial of the Single Chip Shift Register (SCSR)

Los Alamos National Laboratories (LANL) has recently developed a new data acquisition system for multiplicity analysis of neutron detector pulse streams. This new technology, the Single Chip Shift Register (SCSR), places the entire data acquisition system along with the communications hardware onto a single chip. This greatly simplifies the instrument and reduces the size. The SCSR is designed to be mounted into the neutron detector head alongside the instrument amplifiers. The user’s computer connects via USB directly to the neutron detector eliminating the external data acquisition electronics entirely. JAEA, through the INSEP program, asked LANL to demonstrate the functionality of the SCSR in Tokai using the JAEA Epithermal Neutron Multiplicity Counter, ENMC. In late September of 2015 LANL traveled to Tokai to install, demonstrate and uninstall the SCSR in the ENMC. This report documents the results of that field trial.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2016

Sierra Toolkit Manual Version 4.42

This report provides documentation for the SIERRA Toolkit (STK) modules. STK modules are intended to provide infrastructure that assists the development of computational engineering software such as finite-element analysis applications. STK includes modules for unstructured-mesh data structures, reading/writing mesh files, geometric proximity search, and various utilities. This document contains a chapter for each module, and each chapter contains overview descriptions and usage examples. Usage examples are primarily code listings which are generated from working test programs that are included in the STK code-base. A goal of this approach is to ensure that the usage examples will not fall out of date.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2019

O(N) Quantum Molecular Dynamics (QMD) Algorithms, Code Requirements, Release Notes, and Library Deployment

The Exascale Computing Project (ECP) Co-design Center for Particle Applications (CoPA) is addressing the challenges for particle applications to run on upcoming exascale computing architectures. This includes short- and long-range molecular dynamics (MD), particle-in-cell (PIC), and quantum molecular dynamics (QMD). This document addresses $\mathcal{O}(N)$ QMD. The goal of this CoPA team is to develop $\mathcal{O}(N)$ linear scaling methods for QMD optimized for new and next generation architectures. This will provide the capability to simulate larger systems and run for longer timeframes than is possible today. Focus is initially on the density matrix construction. This requires efficient matrix formats and linear algebra operations for distributed architectures. A significant reduction in the wallclock time for an MD timestep is necessary to achieve practical large scale QMD. Equally challenging is to develop scalable distributed implementations. This requires the exploration of efficient data formats (dense, sparse, etc.), data decomposition and distribution across compute nodes using block- and graph-based methods. Traditional programming models such as MPI/OpenMP, hybrid MPI/OpenMP/Accelerator, as well as asynchronous task-based models will be explored to achieve maximum parallelism. Parallelism at the level of a matrix operation, solver, and/or application needs to be explored to gain the most benefit on new and emerging architectures. This report serves as a “living document” of the additions and enhancements throughout the ECP CoPA project for $\mathcal{O}(N)$ QMD. The following sections address the applications we are working with, the quantum chemistry libraries (BML and PROGRESS), and our co-design exploration through the use of a proxy application.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Singe Library Review: XCAP Review Report

Singe is a computational library for simulating thermonuclear reactions written in C++14. It was inspired by the earlier Singe library, developed by Joann Campbell. From the beginning of the Singe project, the goal has been to create a library that provides the necessary functionality, runs efficiently, and is flexible enough to connect to a variety of multi-physics host codes. Such a library allows subject-matter experts to focus on development within the library, while library staff can support host-code staff in integrating Singe into their multi-physics codes. A common library used across multiple multi-physics codes allows those subject-matter experts to roll out new features to all host codes simultaneously, and eases the process of code-to-code comparison between codes that are leveraging the same physics in different ways. The Singe effort was established by Joann Campbell, who provided significant guidance on the goals, requirements, and philosophy of the library. It has been developed by Brendan K. Krueger, CJ Solomon, Jesse Canfield, and Terry Adams, with computer science support from Tyler Reddy and Karen Tsai. Discussions with multiple potential stakeholders have been critical to the planning of such a cross-cutting project, including representatives from multiple host codes and Brian Haines who helped define usage and needs for the inertial confinement fusion (ICF) program. This document is based on the XCAP review process. It is an updated version of the initial document distributed to the reviewers, memo XCP-2:21-005. We want to acknowledge the time and effort of the reviewers who participated in this process: Philipp Edelmann, Alan Harrison, Christopher Malone, Edward Norris, Ryosuke Park, Galen Shipman, CJ Solomon, and any others who may have contributed to the feedback that was provided to us.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2018

Sierra Toolkit Manual Version 4.48

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Interface Problem Formulation Improvements with Application to Nuclear Fuel Performance Analysis

The U.S. Department of Energy’s Nuclear Energy Advanced Modeling and Simulation Program aims to develop predictive capabilities by applying computational methods to the analysis and design of advanced reactor and fuel cycle systems. This program has been providing engineering scale support for the development of BISON, a high-fidelity and high-resolution fuel performance tool. This report documents new developments and robustness improvements in mechanical and thermal (gap heat transfer) contact formulations. The improvements range from the migration of industrial level (“assessment”) nuclear fuel model setups to the usage of mortar formulations, the addition of frictional contact to one-dimensional layered representations of fuel and cladding components, and the addition of the Petrov-Galerkin approach to dual mortar, which improves performance on curved, relatively coarse meshes. In addition, the Lagrange-multiplier enforcement of mechanical mortar contact constraints has been extended to two additional types of enforcement: penalty and augmented Lagrange-Uzawa. We show that the latter approach yields the same interface results as dual mortar in the Multiphysics Object-Oriented Simulation Environment, with the advantage of not worsening the condition number of the system matrix—thereby enabling the use of some general implementations of iterative preconditioners, at the expense of additional system evaluations (i.e., augmentations).

42 ENGINEERING↗

DOE OSTI2015

HTR-Proteus Pebble Bed Experimental Program Cores 5,6,7,&8: Columnar Hexagonal Point-on-Point Packing with a 1:2 Moderator-to-Fuel Pebble Ratio

PROTEUS is a zero-power research reactor based on a cylindrical graphite annulus with a central cylindrical cavity. The graphite annulus remains basically the same for all experimental programs, but the contents of the central cavity are changed according to the type of reactor being investigated. Through most of its service history, PROTEUS has represented light-water reactors, but from 1992 to 1996 PROTEUS was configured as a pebble-bed reactor (PBR) critical facility and designated as HTR-PROTEUS. The nomenclature was used to indicate that this series consisted of High Temperature Reactor experiments performed in the PROTEUS assembly. During this period, seventeen critical configurations were assembled and various reactor physics experiments were conducted. These experiments included measurements of criticality, differential and integral control rod and safety rod worths, kinetics, reaction rates, water ingress effects, and small sample reactivity effects (Ref. 3). HTR-PROTEUS was constructed, and the experimental program was conducted, for the purpose of providing experimental benchmark data for assessment of reactor physics computer codes. Considerable effort was devoted to benchmark calculations as a part of the HTR-PROTEUS program. References 1 and 2 provide detailed data for use in constructing models for codes to be assessed. Reference 3 is a comprehensive summary of the HTR-PROTEUS experiments and the associated benchmark program. This document draws freely from these references. Only Cores 9 and 10 are evaluated in this benchmark report due to similarities in their construction. The other core configurations of the HTR-PROTEUS program are evaluated in their respective reports as outlined in Section 1.0. Cores 9 and 10 were evaluated and determined to be acceptable benchmark experiments.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗