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At least 1,225 records · Page 68

Application of NEAMS Codes to Capture MSR Phenomena

This report documents work completed in FY21 under the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program’s Molten Salt Reactor (MSR) Application Drivers activity at Argonne. The common focus was on identifying the modeling and simulation functional requirements for designing, licensing, and operating MSRs and applying those capabilities already developed in NEAMS tools to example problems of interest. The four main parts of this report each focuses on a specific area of simulation physics as it relates to MSR phenomena: fuel evolution, chemistry, computational fluid dynamics (CFD), and systems analysis. In terms of fuel evolution, which includes depletion, decay, on-line separations, and transmutation, the current state of computational capabilities for modeling this behavior in liquid-fueled molten salt reactor is discussed. Some of the functional requirements to accomplish the various applications of MSR fuel depletion modeling are highlighted, followed by a summary of recent approaches and code development activities. The chemistry functional requirements were discussed in the context of several applications of high importance for MSRs, such as corrosion, salt chemistry, and species transport. Each of these types of chemistry modeling have considerable impact on various aspects of reactor applications, including informing on reactor designs, improving operational efficiencies, analyzing safety and reactivity concerns, and estimating the mechanistic source term of the reactor. A brief overview is also provided on code development activities ongoing under NEAMS relevant to chemistry modeling of MSRs. In terms of CFD applications, the state-of-the-art spectral element code, Nek5000 was used to model the fluid dynamics within a full core of the Molten Salt Fast Reactor (MSFR) concept designed as part of the Euratom EVOL project. This concept was selected as the challenge problem because of its similar features to several U.S. industry concepts. The goal was to model some of the fast MSR design challenges, including potential large internal re-circulations, the need of accurate tracking of delayed neutron precursors (DNP), and the lack of relevant thermal-hydraulics models/correlations, etc. Therefore, a series of CFD models were created for the MSFR core cavity using a k – τ model two-equation model for the turbulence. These first full core results demonstrated that any potential recirculation zones could be properly identified with the current NEAMS CFD capabilities. The development of these models will also set the stage for future testing of Nek5000’s functionalities to model other MSR thermal-fluid phenomena. Lastly, the validation of SAM against experimental data from the Molten Salt Reactor Experiment, which started in FY19, continues with the inclusion of modeling the reactivity insertion tests. This involved using SAM and its point kinetics model for flowing fuel salt to recreate the time dependent power changes and response after positive reactivity insertions at the 1, 5, and 8 MWt power levels. Through these exercises, several code modifications were suggested to the SAM development team and accommodated to enable closer agreement with solid technical and physical justifications. These include adding a moderator reactivity feedback coefficient as an available input and modifying the solution approach for the point kinetics model. Additional SAM development suggestions for flowing fuel MSRs include adding the capability to allow the moderator power change proportionally with the reactor power and enabling specification of the power and DNP distributions separately.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Intuitive Tools for the Design and Analysis of Communication Payloads for Satellites

In an effort to make future communications satellite payload design more efficient and accessible, two tools were created with intuitive graphical user interfaces (GUIs). The first tool allows payload designers to graphically design their payload by using simple drag and drop of payload components onto a design area within the program. Information about each picked component is pulled from a database of common space-qualified communication components sold by commerical companies. Once a design is completed, various reports can be generated, such as the Master Equipment List. The second tool is a link budget calculator designed specifically for ease of use. Other features of this tool include being able to access a database of NASA ground based apertures for near Earth and Deep Space communication, the Tracking and Data Relay Satellite System (TDRSS) base apertures, and information about the solar system relevant to link budget calculations. The link budget tool allows for over 50 different combinations of user inputs, eliminating the need for multiple spreadsheets and the user errors associated with using them. Both of the aforementioned tools increase the productivity of space communication systems designers, and have the colloquial latitude to allow non-communication experts to design preliminary communication payloads.

communication↗

Using Methyl Bromide for Interspecies Cell–Cell Signaling and As a Reporter in a Model Soil Consortium

Synthetic microbial communities are emerging as model systems for studying consortia-scale phenotypes. To establish synthetic biology tools for studying these communities in hard-to-image environmental materials, we evaluated whether a single member of a model soil consortium (MSC) can be programmed to report on gene expression without requiring matrix disruption. For these studies, we targeted a five member MSC that includes Dyadobacter fermentans, Ensifer adhaerens, Rhodococcus sp003130705, Streptomyces sp001905665, and Variovorax beijingensis. By coupling the expression of a methyl halide transferase to a constitutive promoter, we show that Variovorax beijingensis can be programmed to synthesize methyl halides that accumulate in the soil headspace at levels that are ≥24-fold higher than all other MSC members across a range of environmentally-relevant hydration conditions. We find that methyl halide production can report on a MSC promoter that is activated by changes in water potential, and we demonstrate that a synthetic gas signal can be read out directly using gas chromatography and indirectly using a soil-derived Methylorubrum that is programmed to produce a visual output in response to methyl halides. Finally, these tools will be useful for future studies that investigate how MSC respond to dynamic hydration conditions, such as drought and flood events induced by climate change, which can alter soil water potential and induce the release of stored carbon.

59 BASIC BIOLOGICAL SCIENCES↗

Clean Cities Coalitions: 2016 Activity Report

The U.S. Department of Energy's (DOE's) national network of Clean Cities Coalitions advance the nation's economic, environmental, and energy security by supporting local actions to promote the use of domestic fuels within transportation. The nearly 100 Clean Cities coalitions, whose territory covers 80% of the U.S. population, bring together stakeholders in the public and private sectors to use alternative and renewable fuels, idle-reduction (IR) measures, fuel economy improvements, and new transportation technologies as they emerge. To ensure success, coalitions leverage a robust set of expert resources and tools provided by national laboratories and DOE. Each year, Clean Cities coordinators submit annual reports of their activities and accomplishments for the previous calendar year. Data and information are submitted via an online tool that is maintained as part of the Alternative Fuels Data Center (AFDC) at the National Renewable Energy Laboratory (NREL). Coordinators submit a range of data that characterize the membership, funding, projects, and activities of their coalitions. They also submit data about sales of alternative fuels; use of alternative fuel vehicles (AFVs), plug-in electric vehicles (PEVs), and hybrid electric vehicles (HEVs); IR initiatives; fuel economy improvement activities; and programs to reduce vehicle miles traveled (VMT). NREL analyzes the submitted data to determine how broadly energy use in the U.S. has shifted due to coalition activities, which are summarized in this report.

2016 metrics↗

Atrial Model Development and Prototype Simulations: CRADA Final Report on Tasks 3 and 4

The goal of this CRADA was to develop essential tools needed to simulate human atrial electrophysiology in 3-dimensions using an anatomical image-based anatomy and physiologically detailed human cellular model. The atria were modeled as anisotropic, representing the preferentially longitudinal electrical coupling between myocytes. Across the entire anatomy, cellular electrophysiology was heterogeneous, with left and right atrial myocytes defined differently. Left and right cell types for the “control” case of sinus rhythm (SR) was compared with remodeled electrophysiology and calcium cycling characteristics of chronic atrial fibrillation (cAF). The effects of Isoproterenol (ISO), a beta-adrenergic agonist that represents the functional consequences of PKA phosphorylation of various ion channels and transporters, was also simulated in SR and cAF to represent atrial activity under physical or emotional stress. Results and findings from Tasks 3 & 4 are described. Tasks 3 and 4 are, respectively: Input parameters prepared for a Cardioid simulation; Report including recommendations for additional scenario development and post-processing analytic strategy.

59 BASIC BIOLOGICAL SCIENCES↗

Formulas for Fast Computation of Divergence Statistics Applied to Quantitative Performance Analysis

In an earlier work, we reported on the extension to the statistical analysis capability of the Visualization Tool Kit (VTK), which we developed for the calculation of divergence statistics, with the particular aim of providing quantitative means for High Performance Computing (HPC) performance analysis, of which we provided an example as well as user's manual. However, we did not provide the mathematical foundations for this work. In the current report, we fill this void with the complete derivation of the formulas which we used in the divergence statistics engine. This provides the foundations for future work which will aim at generalizing these formulas for more detailed HPC performance analysis.

97 MATHEMATICS AND COMPUTING↗

Advances and challenges in cryo ptychography at the Advanced Photon Source

Ptychography has emerged as a nondestructive tool to quantitatively study extended samples at a high spatial resolution. In this manuscript, we report on recent developments from our team. We have combined cryo ptychography and fluorescence microscopy to provide simultaneous views of ultrastructure and elemental composition, we have developed multi-GPU parallel computation to speed up ptychographic reconstructions, and we have implemented fly-scan ptychography to allow for faster data acquisition. We conclude with a discussion of future challenges in high-resolution 3D ptychography.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Les Houches Lectures on Indirect Detection of Dark Matter

These lectures, presented at the 2021 Les Houches Summer School on Dark Matter, provide an introduction to key methods and tools of indirect dark matter searches, as well as a status report on the field circa summer 2021. Topics covered include the possible effects of energy injection from dark matter on the early universe, methods to calculate both the expected energy distribution and spatial distribution of particles produced by dark matter interactions, an outline of theoretical models that predict diverse signals in indirect detection, and a discussion of current constraints and some claimed anomalies. These notes are intended as an introduction to indirect dark matter searches for graduate students, focusing primarily on intuition-building estimates and useful concepts and tools.

Slatyer, Tracy↗

HyMARC (Sandia) Annual Report

The Sandia HyMARC team continued its development of new synthetic, modeling, and diagnostic tools that are providing new insights into all major classes of storage materials, ranging from relatively simple systems such as PdHx and MgH2, to exceptionally complex ones, such as the metal borohydrides, as well as materials thought to be very well-understood, such as Ti-doped NaAlH4. This unprecedented suite of capabilities, capable of probing all relevant length scales within storage materials, is already having a significant impact, as they are now being used by both Seedling projects and collaborators at other laboratories within HyMARC. We expect this impact to grow as new Seedling projects begin and through collaborations with other scientists outside HyMARC. In the coming year, Sandia efforts will focus on the highest impact problems, in coordination with the other HyMARC National Laboratory partners, to provide the foundational science necessary to accelerate the discovery of new hydrogen storage materials.

36 MATERIALS SCIENCE↗

Early Career Award: An Enabling Computational Framework for Uncertainty Assimilation and Propagation in Complex PDE Systems: Sparse and Low-rank Techniques (Final Report)

This project aims to develop a set of new theories, algorithms, and computational tools that enable ultra-scalable representation and propagation of high-dimensional uncertainties to circumvent the issue of curse-of-dimensionality. The research components are motivated by the fact that highly scalable algorithms are needed to achieve exascale performance for uncertainty quantification and predictive simulation at extreme scales. Although these developments are generic and applicable to a wide range of high-dimensional, complex, stochastic, partial-differential-equation (PDE) systems, this research effort will focus on predictive simulation of high-energy-density lithium batteries. To create knowledge about the precise failure mechanisms of these batteries and ultimately predict their performance and reliability, a truly data-driven, multi-scale, multi-physics framework is needed that allows studying (i) dominant sources of uncertainty in the governing physical models at all scales of relevance and (ii) the interface between the interchanging physics and scales. The impact of the planned mathematical and numerical advancements in prediction of high-dimensional uncertain systems will be broad across areas of engineering and science such as climate modeling, fusion energy, combustion, and nanoscience, among others.

97 MATHEMATICS AND COMPUTING↗

New Design Methods and Algorithms for Energy Efficient Multicomponent Distillation Column Trains (Final Report)

The major objectives of this project are to; first develop new methods and tools, and then incorporate them in a user-friendly software that will readily generate low-energy solutions for a large class of multicomponent distillation applications found in typical chemical and petrochemical plants. Having such methods and corresponding software at the disposal of the process engineers will allow chemical manufacturers of all sizes to reduce energy consumption of their grassroots as well as existing separation plants.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Program Generators for Exascale and Beyond (Final Technical Report)

The major goals of this project were to devise programming models and supporting tools that simplify the construction of specialized high‐performance generators, leading to improvements over the state of the art along the various dimensions of portability, performance, and productivity. In particular, the project achieved these goals by focusing on domain‐specific languages (DSLs) as intermediate layers in a translation and optimization framework, on composability of program generators, on re‐targeting legacy code, and on fundamental methodologies such as stage polymorphism or "generic programming in time".

97 MATHEMATICS AND COMPUTING↗

Integration Of Launch Vehicle Simulation/Analysis Tools And Lunar Cargo Lander Design

Part 2, which will be discussed in this report, will discuss the development of a Lunar Cargo Lander (unmanned launch vehicle) that will transport usable payload from Trans- Lunar Injection to the moon. The Delta IV-Heavy was originally used to transport the Lunar Cargo Lander to TLI, but other launch vehicles have been studied. In order to uncover how much payload is possible to land on the moon, research was needed in order to design the sub-systems of the spacecraft. The report will discuss and compare the use of a hypergolic and cryogenic system for its main propulsion system. The guidance, navigation, control, telecommunications, thermal, propulsion, structure, mechanisms, landing gear, command, data handling, and electrical power sub-systems were designed by scaling off other flown orbiters and moon landers. Once all data was collected, an excel spreadsheet was created to accurately calculate the usable payload that will land on the moon along with detailed mass and volume estimating relations. As designed, The Lunar Cargo Lander can plant 5,400 lbm of usable payload on the moon using a hypergolic system and 7,400 lbm of usable payload on the moon using a cryogenic system.

DeJean, George Brian↗

Knowledge management information tool Web analytics - 15182

The Knowledge Management Information Tool (KM-IT) is a web-based [01] system developed to maintain and preserve the Department of Energy's (DOE's) D and D knowledge base. The system was developed by Florida International University's Applied Research Center (FIU-ARC) with the support of the D and D community including the DOE Office of Environmental Management, and with the active collaboration and support of the DOE's Energy Facility Contractors Group (EFCOG). The KM-IT system is a D and D community driven system tailored to serve the technical issues faced by the D and D workforce across the DOE Complex. The D and D KM-IT is an interactive web-based system operational and available for free access at www.dndkm.org. [02] The D and D KM-IT is currently composed of the following tailored D and D modules: Web Crawler, Hotline, Technology, Document Library (including Hanford's and Savannah River Sites' ALARA Center Reports), Specialist Directory, Lessons Learned, Best Practices, Video/Picture Library, Vendors, Collaboration Tools, Training, and Mobile Systems. The Web Crawler dynamically searches through the D and D KM-IT repository as well as the web and displays search results based on the search criteria. The Hotline allows registered users to post questions/problems related to D and D and to receive solutions from a subject-matter specialist. The Technology module serves as repository of D and D technologies and contains technology/ demonstration fact sheets and vendor information. D and D community members can add Lessons Learned, Best Practices, Documents, and Pictures/Videos to the D and D KM-IT repository, after a formal approval process. The Vendor module provides a directory of commercial vendors who provide D and D related technologies, supplies, and services. D and D KM-IT makes excellent use of the knowledge that exists within the D and D community by allowing D and D project managers around the DOE complex to collaborate by sharing innovative ideas, past experiences, and practices and by maintaining a directory of subject matter specialists. The mobile version of the KM-IT can be accessed from m.dndkm.org [03] and currently has six active modules: Vendor, Technology, Picture/Video Library, Hotline, Lessons Learned and Specialist Directory. Web analytics is a key tool being implemented by the D and D KM-IT project team in an effort to enhance the system to better meet users' needs. The D and D KM-IT project team incorporates web analytics as part of its operational elements to analyze information and key data points on how the system is being used. Web analytics is the measurement, collection, analysis and reporting of internet data for the purposes of understanding and optimizing web usage. The use of web analytics retains or attracts D and D community members to access and share knowledge through virtual collaboration on the KM-IT platform. D and D KM-IT web analytics measures details on the overall usage of the system without tracking personal information or specific user behavior: how many users visited the application, how many of those users were unique visitors, how visitors come to the system (i.e., by following a link to the system or by using the web site URL via bookmark or directly typing the address), what keywords were used to perform searches with the search engine, how long the average user stayed on a given screen or on the entire system and what links were clicked on. This information is used to identify which areas of the system are more popular than the others and provides information that can be used to streamline the application for a better user experience. (authors)

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

Refreshing Waste Tracking Software for the 2020's - 20059

The Waste Compliance and Tracking System (WCATS) is a software application designed to manage waste operations from cradle to grave. The system provides the support needed for characterization, generation, processing, and shipment of all waste generated or stored at Los Alamos National Laboratory (LANL). Waste is tracked with task records for containers in real-time via both desktop and mobile device applications. The software allows application administrators to configure sites with appropriate limits for Pu-239 equivalent Curies (PE-Ci), fissile gram equivalents (FGEs), volume limits, as well as custom limits for site-specific technical safety requirements (TSRs). WCATS was developed based on a need at Los Alamos National Laboratory for a modern, customizable waste tracking system that could support many different waste types. The application is built using Oracle{sup R} database and Oracle{sup R} ADF Swing application framework. The technologies and software frameworks selected for the system were finalized in 2006. Although Oracle{sup R} Database has proven to be robust, the user interface and application framework interface with the database have been deprecated and need to be replaced. The technologies selected for modernization follow the open-source model, which allows the WCATS team to more easily recruit developers, improve the speed of development, and ease the deployment and adoption of the system. The tools that support the re-engineering effort are Vue.js{sup R}, a JavaScript{sup R} framework, and Spring Boot{sup R}, an API (application programming interface) development tool written in Java{sup R}. An API allows for simplified communication from the database to the user interface of the application. In addition, legacy Crystal Reports{sup R} will be replaced with reports developed with the open source Pentaho{sup TM}f Report Designer community edition. Because the application uses HTML and JavaScript{sup R}, it builds upon tools that have been used for many years in web development. These tools have large community support and their proven track record will ensure that enhancements to WCATS can continue for years to come. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Cyote-attack Chain Estimator

Attack Chain Estimator (ACE) Application Overview The Attack Chain Estimator (ACE) Application is a sophisticated tool designed for the ingestion, classification, sequencing, and enrichment of cybersecurity threat reports. This application leverages advanced machine learning models and extensive historical data to provide comprehensive insights into cyber threats, specifically targeting Industrial Control Systems (ICS). Purpose The primary functions of the ACE Application include: Ingestion of Cybersecurity Threat Reporting: Capable of ingesting text-based threat reports in markdown or text file format. Supports ingestion of structured data from other sources in STIX/JSON format. Classification of Report’s Text-Based Events: Utilizes a DeBERTa classifier, specifically trained on cybersecurity data, to map the events to MITRE ATT&CK for ICS Tactics and Techniques. Classification is performed using multiple Jupyter notebooks and machine learning workflows hosted as FastAPI microservices: regex_data deberta_base_35_train_hft_classifier_mlflow.ipynb hft_regex_classifier_mlflow.ipynb param_train_hft_classifier_mlflow.ipynb regex_tactic_tech.ipynb Ordering of Tactics, Techniques, and Observable Events: Sequences the identified tactics, techniques, and events to form a coherent attack chain. Enrichment with Historical Attack Chain Details: Enhances the attack chain with details from historical attacks using a Markov model developed from CyOTE Precursor Analysis Report data. The Markov model is available as a FastAPI endpoint for seamless integration. Enrichment with Adversary Emulation Capabilities Data: Integrates adversary emulation capabilities data using MITRE Caldera for OT adversary abilities UUIDs. Export of Output Files: Provides options to export the enriched attack chain in JSON or CSV formats. Routing of Output to Other Applications: Facilitates routing of output to various platforms and applications, including: Threat Intelligence Platforms COREII Scout for Threat Intelligence Analysis COREII Modeling and Simulation for Adversary Emulation Technical Description The ACE Application is an advanced cybersecurity tool designed to provide detailed threat analysis and sequence generation. It is built on a robust architecture that integrates natural language processing, machine learning, and historical data modeling. Key Components: Data Ingestion Module: Handles the input of threat reports and data from various formats, ensuring flexibility in data sources. Classification Engine: Employs DeBERTa-based classifiers hosted as FastAPI microservices to analyze and classify threat report events in accordance with the MITRE ATT&CK framework for ICS. Sequence Generator: Orders the classified events into a logical attack chain, providing clear insight into the sequence of tactics and techniques used in the threat. Enrichment Engine: Integrates historical data and adversary emulation capabilities to enhance the attack chain with valuable context and additional details. The historical data enrichment is powered by a Markov model, which is available as a FastAPI endpoint. Export and Routing Module: Facilitates the export of the enriched attack chain in multiple formats and routes the output to designated applications for further analysis or emulation.

Paul, Tony [Idaho National Laboratory (INL), Idaho↗

A Divergence Statistics Extension to VTK for Performance Analysis

This report follows the series of previous documents ([PT08, BPRT09b, PT09, BPT09, PT10, PB13], where we presented the parallel descriptive, correlative, multi-correlative, principal component analysis, contingency, k -means, order and auto-correlative statistics engines which we developed within the Visualization Tool Kit ( VTK ) as a scalable, parallel and versatile statistics package. We now report on a new engine which we developed for the calculation of divergence statistics, a concept which we hereafter explain and whose main goal is to quantify the discrepancy, in a stasticial manner akin to measuring a distance, between an observed empirical distribution and a theoretical, "ideal" one. The ease of use of the new diverence statistics engine is illustrated by the means of C++ code snippets. Although this new engine does not yet have a parallel implementation, it has already been applied to HPC performance analysis, of which we provide an example.

97 MATHEMATICS AND COMPUTING↗

GeoRePORT Protocol Volume VI: Resource Size Assessment Tool

GeoRePORT is based on the concept that a geothermal system can be described both in terms of the quality of the geothermal resource as it relates to the potential to extract heat ("Resource Grade") and the progress of research and development over the lifetime of the project ("Project Progress"). Resource grade and project progress are reported for three assessment categories: geologic, technical, and socio-economic. Each category has specific criteria and guidelines for assessing both resource grade and project progress, as outlined in each of the following assessment tools (and associated colors): (1) Geological Assessment Tool (representative colors: reds, oranges, browns); (2) Technical Assessment Tool (representative colors: blues, purples); (3) Socio-Economic Assessment Tool (representative colors: greens, yellows). Additionally, users may need to estimate the project size (often reported in MWe or MWth). The resource size assessment tool (RSAT) is an essential addition to GeoRePORT due to the economic and legal context of geothermal development. In order to utilize a geothermal resource, a competitive Power Purchase Agreement (PPA), or similar, often must be obtained, for which the resource's power capacity must be demonstrated. To determine that a geothermal heat or power project is worthy of development, investors or other funding mechanisms often require information on the anticipated heat and/or power potential of the reservoir. They might also be interested in the certainty of that estimate. However, proving the existence and size of a geothermal resource is comparatively expensive and risky relative to other renewable technologies; it can cost developers 5 to 10 million USD to demonstrate a financially viable geothermal resource (Young et al. 2017). GeoRePORT aims to address this barrier to development by providing a consistent and clear assessment of resource quality and certainty. The RSAT will enable GeoRePORT users to not only qualitatively report on a given a resource, but also to compare standard methodologies for quantitatively estimating a resource size in terms of potential heat and/or power output.

15 GEOTHERMAL ENERGY↗