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DOE OSTI2020

PFLOTRAN

PFLOTRAN is a GNU LGPL licensed code that simulates single phase water and multiphase (air, co2, water) flow, energy transport, geochemical reaction and biological reaction in the earth's subsurface environment. The problem may be discretized on structured and unstructured grids. The code is designed to run in parallel on supercomputers and leverages the open source PETSc library for solvers and data structures and open source HDF5 for binary file I/O. See www.pflotran.org and/or doc-dev.pflotran.org for further information. SAND2020-12161 M 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.

Hammond, Glenn↗

DOE OSTI2024

SANSMIC v.1.0

SAND2024-01036O The updated Sandia Solution Mining Code (SANSMIC) modeling software models the dissolution of underground salt cavern walls due to raw-water injection (leaching), assuming an oil blanket. A previous version of this software modeled the impacts of leaching at the Strategic Petroleum Reserve and has been used in research for several decades, but the source code was not available. The new version will enhance current research as additional subsurface storage of energy in solution-mined caverns increases. It will also allow research reproducibility by making the software available to the wider research community. 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.

Hart, David↗

DOE OSTI2024

Code for BALDR Study 07.04

SAND2024-11256O The Code for BALDR Study 07.04 software reproduces results from the BALDR study concerning "Multilabel Proportion Prediction and Out-of-Distribution Detection on Gamma Spectra of Short-Lived Fission Products." This code can reproduce a scientific study following the step numbers present in the file names. The scientific study uses synthetic and measured data to find the best model for the radioisotope proportion estimation task of interest and generates results. 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.

Morrow, Tyler↗

DOE OSTI2020

Final Fugitive Dust Control NOV Causal Report

On June 30, 2020, a Notice of Violation (NOV) was issued by the City of Albuquerque (COA) Environmental Health Department, Air Quality Program. The NOV identified two violations of New Mexico Administrative Code (NMAC) 20.11.20, Fugitive Dust Control, stemming from an August 30, 2019 inspection of the construction site at Sandia/New Mexico (SNL/NM) Building 812. After the August 30 inspection, a Post-Instruction Notification (PIN) was issued to the SNL Construction Facilities Manager. The PIN was acknowledged by Department 4722 and sent to the COA on September 13, 2020 via email. The PIN "Comply by" date was September 13, 2019 was transmitted by National Nuclear Security Administration/ Sandia Field Office (NNSA/SFO) to COA offices on November 12, 2019. The PIN response was 48 business days past due for various reasons which were explored during the causal analysis.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2017

Checking Questionable Entry of Personally Identifiable Information Encrypted by One-Way Hash Transformation

Background: As one of the several effective solutions for personal privacy protection, a global unique identifier (GUID) is linked with hash codes that are generated from combinations of personally identifiable information (PII) by a one-way hash algorithm. On the GUID server, no PII is permitted to be stored, and only GUID and hash codes are allowed. The quality of PII entry is critical to the GUID system. Objective: The goal of our study was to explore a method of checking questionable entry of PII in this context without using or sending any portion of PII while registering a subject. Methods: According to the principle of GUID system, all possible combination patterns of PII fields were analyzed and used to generate hash codes, which were stored on the GUID server. Based on the matching rules of the GUID system, an error-checking algorithm was developed using set theory to check PII entry errors. We selected 200,000 simulated individuals with randomly-planted errors to evaluate the proposed algorithm. These errors were placed in the required PII fields or optional PII fields. The performance of the proposed algorithm was also tested in the registering system of study subjects. Results: There are 127,700 error-planted subjects, of which 114,464 (89.64%) can still be identified as the previous one and remaining 13,236 (10.36%, 13,236/127,700) are discriminated as new subjects. As expected, 100% of nonidentified subjects had errors within the required PII fields. The possibility that a subject is identified is related to the count and the type of incorrect PII field. For all identified subjects, their errors can be found by the proposed algorithm. The scope of questionable PII fields is also associated with the count and the type of the incorrect PII field. The best situation is to precisely find the exact incorrect PII fields, and the worst situation is to shrink the questionable scope only to a set of 13 PII fields. In the application, the proposed algorithm can give a hint of questionable PII entry and perform as an effective tool. Conclusions: The GUID system has high error tolerance and may correctly identify and associate a subject even with few PII field errors. Correct data entry, especially required PII fields, is critical to avoiding false splits. In the context of one-way hash transformation, the questionable input of PII may be identified by applying set theory operators based on the hash codes. The count and the type of incorrect PII fields play an important role in identifying a subject and locating questionable PII fields.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Photoneutron Production Using an Electron Linear Accelerator for Applications in Neutron Imaging

Photoneutron production is possible using an electron linear accelerator and a target capable of generating photonuclear reactions. A short pulse neutron source can be useful for neutron imaging dynamic experiments. This study is aimed at the feasibility of photoneutron production using a 20 MeV electron linear accelerator and tungsten and depleted uranium targets of various thicknesses. MCNP6 (Monte Carlo N-Particle) code will be used to develop a computational model to estimate total neutron yield, and this will be verified at the Idaho State University’s Accelerator Center. After verification of the neutron yield and energy spectra, an additional MCNP6 model will be developed to analyze the neutron imaging processes. This study will potentially prove it is possible to conduct multi-mode imaging experiments on the anticipated Scorpius electron linear accelerator at the Nevada National Security Sites.

43 PARTICLE ACCELERATORS↗

DOE OSTI2020

Neutronics Analysis of Cold Critical KRUSTY Experiments using MCNP and Serpent

Kilowatt Reactor Using Stirling Technology (KRUSTY) is a prototype designed as a proof of concept for NASA’s Kilo power program, which was funded in order to create a small reactor for various space applications such as providing power for a colony on Mars or the moon and eventually as a possible option for powering rockets on deep space missions. KRUSTY was tested at the National Criticality Experiments Research Center (NCERC) located at the Nevada National Security Site (NNSS) from November 2017, through March 2018. The experimental campaign was conducted in four phases: com ponent critical experiments, cold critical experiments, warm critical runs, and high temperature demonstration. The component critical and cold critical experiments were used to determine the worth of the beryllium oxide (BeO) reflector rings and the boron carbide (B4C) control rod disks under different conditions. These conditions were altered by the addition and subtraction of other components in the assembly. The component critical phase was performed at atmospheric pressure and had four solid support rods spanning the center core; whereas the cold critical phase had the center core placed in a vacuum chamber and eight sodium-filled heat pipes spanning the center core region. This summary discusses the static neutronic analysis completed on the cold critical phase of the campaign using MCNP ® and Serpent. These two codes were used to assess any potential differences or biases in the simulation results. Understanding these potential biases is a key step toward the final goal of being able to fully analyze the transient experiments performed during phases 3 and 4 of the campaign.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2024

Occupational Radiation Exposure Report for Calendar Year 2023

The U.S. Department of Energy Occupational Radiation Exposure Report for Calendar 2023 presents the results of analyses of occupational radiation exposures at the U.S. Department of Energy (DOE), including the National Nuclear Security Administration (NNSA) operations, during calendar year 2023. This report includes occupational radiation exposure data for over 80,000 DOE Federal employees, contractors, and subcontractors as well as members of the public who have worked in or entered controlled areas monitored for exposure to radiation. DOE publishes this annual report to provide DOE Management, Program Offices, workers, health physicists, and other stakeholders an evaluation of DOE-wide performance regarding compliance with Title 10 of the Code of Federal Regulations (CFR) Part 835, Occupational Radiation Protection (10 CFR 835) radiation exposure limits and adherence to as low as reasonably achievable principles. This report provides a discussion regarding radiation protection and exposure reporting requirements. It also includes calendar year (CY) 2023 information and analyses regarding aggregate, individual, site, DOE Program, transient individuals’ dose, as well as a historical review of DOE exposure data. DOE continues to be diligent in protecting its workers and the public from exposure to radiation from DOE operations as illustrated by the results contained in this report.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2017

An Advanced Geomechanics Simulation Framework to Connect Induced Microseismic Events to their Sources. CRADA TC02193 Final Report

This was a collaborative effort between Lawrence Livermore National Security, LLC as manager and operator of Lawrence Livermore National Laboratory (LLNL) and ION Geophysical. The main goal of the proposed effort was to develop industry-leading state of the art modeling and analysis capabilities to address an important aspect of hydraulic fracturing operations -- the evolution of the fracture network in the subsurface and the associated generation of the microseismic signals associated with the creation of the fracture network. The proposed effort leveraged on-going code development activities at LLNL. The codes used to execute the proposed research were to be transitioned to ION Geophysical through a visitor exchange program whereby ION Geophysical employees would visit LLNL and interact with the code developers and subject matter experts enabling them to develop the technical understanding and the expertise needed to independently perform simulations and analyze results.

42 ENGINEERING↗

DOE OSTI2020

The Multiphysics on Advanced Platforms Project

In 2015, the Lawrence Livermore National Laboratory started development of next-generation multiphysics simulation capabilities for the National Nuclear Security Administration under the Advanced Technologies Development and Mitigation (ATDM) element of the Advanced Simulation and Computing program in collaboration with the Exascale Computing Project (ECP). A key driver for this effort across the NNSA tri-lab was the emergence of advanced high performance computing (HPC) architectures based on heterogeneous compute capabilities, including GPU based systems, as part of the national drive toward exascale computing platforms at multiple Department of Energy (DOE) facilities. Developing a multiphysics code capable of meeting the various simulation needs of the NNSA as defined by the current generation of integrated codes (or ICs), initially developed as part of the Accelerated Strategic Computing Initiative (ASCI) program beginning in 1996, and able to scale to the current 100 petaflop class pre-exascale systems, as well the forthcoming exaflop class computers, is a daunting challenge. To accomplish this ambitious goal, LLNL has embraced two key themes: use of high-order numerical methods and a modular approach to code development. The LLNL next generation effort is organized under the Multi-Physics on Advanced Platforms Project (MAPP). A foundational component of MAPP is the Axom computer science (CS) toolkit which provides infrastructure for the development of modular, performance portable, multi-physics application codes. MARBL is a next-generation application code built on the Axom base to address the modeling needs of the high energy density physics (HEDP) community for simulating high-explosive, magnetic or laser driven experiments such as inertial confinement fusion (ICF), pulsed-power magneto-hydrodynamics (MHD), equation of state (EOS) and material strength studies as part of the NNSA’s stockpile stewardship program (SSP).

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

A Collaboration Website for Muon Catalyzed Fusion and Muon Beam Production

This research initiative establishes a dynamic online platform geared towards supporting the burgeoning Muon Catalyzed Fusion collaboration, focusing on the concurrent development of particle accelerators and transport beamlines for muon beams. The central feature of this endeavor is the creation of a multifaceted website comprising both public facing and private sections to cater to diverse user needs. The public segment is meticulously designed to serve as an educational hub, featuring information pages targeted at the general public alongside private pages exclusively accessible to collaboration members. These pages will host an array of multimedia elements, ranging from images and text animations to video lectures, covering an extensive spectrum of topics integral to the science of Muon Catalyzed Fusion. Encompassing areas such as Acceleration, Applications, Instrumentation, Beamline Design, and beam dynamics design codes, the educational content aims to make complex scientific concepts more accessible to a broader audience. Ensuring seamless accessibility across various devices and operating systems, the website incorporates integration with collaborative tools such as Google Docs for document collaboration, GitHub for code repository management, and WordPress for blogging with interactive commenting features. The bifurcation between public and private sections is a strategic approach to maintaining transparency while safeguarding proprietary research and works in progress. The public pages are strategically crafted to disseminate information, showcasing the latest endeavors and achievements within the NK Labs collaboration, including lectures, published papers, and regular blog posts open to public comments. On the other hand, the private section provides collaboration members with a secure space to share unpublished or nonpublic research, fostering collaborative efforts through integrated Google Docs and Python Plotty for shared graphing work. In essence, this ambitious project endeavors to bridge the gap between complex scientific knowledge and public understanding, enhance collaboration among researchers, and serve as a dynamic and inclusive platform for sharing and advancing the state-of-the-art in Muon Catalyzed Fusion and Accelerators.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Multi-Scenario Extreme Weather Simulator

The Multi-scenario Extreme Weather Simulator (MEWS) takes existing historical weather data and inserts trends and extreme events such as heat waves, hurricanes, extreme precipitation, or winter storms. The code includes functionality for projecting increasing frequency and duration of such events over a large range of statistically sampled realizations of the future. These weather files can then be used in building energy simulations through the Energy Plus software created by DOE. 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 SAND2021-8658 O

Villa, Daniel↗

DOE OSTI2023

Beyond the Hype: An Evaluation of Commercially Available Machine-Learning-Based Malware Detectors

There is a lack of scientific testing of commercially available malware detectors, especially those that boast accurate classification of never-before-seen (i.e., zero-day) files using machine learning (ML). Consequently, efficacy of malware detectors is opaque, inhibiting end users from making informed decisions and researchers from targeting gaps in current detectors. In this paper, we present a scientific evaluation of four prominent commercial malware detection tools to assist an organization with two primary questions: To what extent do ML-based tools accurately classify previously and never-before-seen files? Is purchasing a network-level malware detector worth the cost? To investigate, we tested each tool against 3,536 total files (2,554 or 72% malicious, 982 or 28% benign) of a variety of file types, including hundreds of malicious zero-days, polyglots, and APT-style files, delivered on multiple protocols. We present statistical results on detection time and accuracy, consider complementary analysis (using multiple tools together), and provide two novel applications of the recent cost-benefit evaluation procedure of Iannacone & Bridges. Although the ML-based tools are more effective at detecting zero-day files and executables, the signature-based tool might still be an overall better option. Both network-based tools provide substantial (simulated) savings when paired with either host tool, yet both show poor detection rates on protocols other than HTTP or SMTP. Our results show that all four tools have near-perfect precision but alarmingly low recall, especially on file types other than executables and office files—37% of malware, including all polyglot files, were undetected. Priorities for researchers and takeaways for end users are given. Code for future use of the cost model is provided.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Spitfire

Spitfire is a Python and C++ code for solving canonical flame structure problems to build tabulated chemistry models for the simulation of large-scale fires. Spitfire is a modular software with performance critical code written in C++, abstract numerical methods provided in Python, and chemistry tabulation techniques made convenient for high-level use by non-expert users. It facilitates both high-level usage and novel research in tabulated chemistry approaches. SAND2019-11791 M 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.

Armstrong, Elizabeth↗

DOE OSTI2024

ARPA-E Grid Optimization (GO) Competition Challenge 1

The ARPA-E Grid Optimization (GO) Competition Challenge 1, from 2018 to 2019, focused on the basic Security Constrained AC Optimal Power Flow problem (SCOPF) for a single time period. The Challenge utilized sets of unique datasets generated by the ARPA-E GRID DATA program. Each dataset consisted of a collection of power system network models of different sizes with associated operating scenarios (snapshots in time defining instantaneous power demand, renewable generation, generator and line availability, etc.). The datasets were of two types: Real-Time, which included starting-point information, and Online, which did not. Week-Ahead data is also provided for some cases but was not used in the Competition. Although most datasets were synthetic and generated by GRIDDATA, a few came from industry and were only used in the Final Event. All synthetic Input Data and Team Results for the GO Competition Challenge 1 for the Sandbox, Trial Events 1 to 3, and the Final Event along with problem, format, scoring and rules descriptions are available here. Data for industry scenarios will not be made public. Challenge 1, a minimization problem, required two computational steps. Solver 1 or Code 1 solved the base SCOPF problem under a strict wall clock time limit, as would be the case in industry, and reported the base case operating point as output, which was used to compute the Objective Function value that was used as the scenario score. The feasibility of the solution was provided by the Solver 2 or Code 2, which solves the power flow problem for all contingencies based on the results from Solver 1. This is not normally done in industry, so the time limits were relaxed. In fact, there were no time limits for Trial Event 1. This proved to be a mistake, with some codes running for more than 90 hours, and a time limit of 2 seconds per contingency was imposed for all other events. Entrants were free to use their own Solver 2 or use an open-source version provided by the Competition. Containers, such as Docker, were considered to improve the portability of codes, but none that could reliably support a multi-node parallel computing environment, e.g., MPI, could be found. For more information on the competition and challenge see the "GO Competition Challenge 1 Information" and "GO Competition Challenge 1 Additional Information" resources below.

ACOPF↗

DOE OSTI2021

equivariant_electron_density

SAND2022-3548 O This code contains scripts that allow users to generate molecular electron densities, train a machine learning model to predict electron densities, and analyze the accuracy of machine learned electron densities. It accompanies a publication titled "Cracking the Quantum Scaling Limit with Machine Learned Electron Densities.” 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.

Rackers, Joshua↗

DOE OSTI2019

Fast Combinatorial Nonnegative Least Squares v 1.0

Software that employs an algorithm that rapidly and rigorously solves nonnegative least squares problems with many right hand sides. This is the latest internal version of MATLAB pseudocode that was described in a published in M. H. Van Benthem and M. R. Keenan, "Fast algorithm for the solution of largescale non-negativity-constrained least squares problems," J. Chemom. 18(10), 441-450 (2004). Example code of this algorithm was included in the publication. This algorithm was also patented in M. H. Van Benthem and M. R. Keenan, "Fast combinatorial algorithm for the solution of linearly constrained least squares problems,"USPTO, Ed., Sandia Corporation, USA (2008). SAND2019-10098 M 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.

Van Benthem, Mark↗

DOE OSTI2026

Resilience Measurement Framework For Post-deployment Artificial Intelligence (ai) Integrated Systems

Resilience is largely defined as the ability to adapt or recover from adverse conditions, stresses, attacks, or compromises on systems that use or are enabled by digital resources. In Artificial Intelligence Management and Research for Advanced Networked Testbed Hub (AMARANTH), resilience is measured in the amount of time it took from the beginning of a testing period for the model to reach predictions outside of the original 95% confidence interval or using the Kullback-Leibler (KL) divergence theorem, the Population Stability Index (PSI), and traditional methods such as root mean squared error (RMSE) threshold. Artificial Intelligence (AI) model drift is of significant concern when deploying AI-integrated systems into critical and/or secure environments. Drift can impact resilience of the AI-integrated system post-deployment and requires consistent maintenance and upkeep to ensure the model is accurate and precise. To quantify model drift and predict the point when a model's drift becomes unacceptable, we describe using Kullback-Leibler (KL) divergence, Population Stability Index (PSI) and/or confidence interval width estimations to determine the point of failure and time to failure of a model post-deployment. Through simple code functions, the KL-divergence, PSI, confidence interval, and root mean squared (RMSE) point of failures can be used to derive when a model needs to be maintained as well as the impact of adversarial action through statistical means.

Yockey, Patience [Idaho National Laboratory (INL),↗