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At least 469 records · Page 26

Analysis of Tank 38h (HTF-38-23-19, -20) and Tank 43H (HTF-43-23-21, -22) Samples for Support of the Enrichment Control and Corrosion Control Programs

SRNL analyzed samples from Tank 38H and Tank 43H to support ECP and CCP. The results indicate the concentrations of most soluble species in the Tank 38H surface sample decreased significantly from the previous surface sample. The Tank 38H sub-surface sample shows changes in concentration for soluble species in the solution with some increasing and some decreasing. The current Thank 38H sub-surface sample contains visible sludge solids similar to the previous sample, i.e., less than 1%, based on visual appearance. The significant differences in the concentrations of major components between the Tank 38H surface and sub-surface samples indicate significant stratification of solution species between these two locations within the tank. Savannah River Mission Completion personnel indicate that ~ 150,000 gallons of Tank 22 supernate were received in Tank 38H since its last analysis during which time the 2H evaporator was not operated, so the observed stratification is expected. The Tank 43H surface and sub-surface samples are similar in composition to the previous samples. The similar solution compositions measured in the Tank 43H surface and sub-surface samples indicate a minimal stratification within the tank. The total uranium and plutonium in the current Tank 38H surface sample remains similar to the previous analysis. The Tank 38H sub-surface sample shows an increase in uranium and plutonium concentrations compared to the previous sample likely because of an increase in sludge solids in the current sample. The total uranium concentration in the Tank 43H surface sample is similar to the previous sample results while the plutonium in the Tank 43H sub-surface sample increased relative to the previous analysis. The sum of the major cations versus the sum of the major anions shows a difference of <10% for both samples from Tank 38H sub-surface sample (174 mg/L) increased compared with the previous sample. The Tank 38H surface sample silicon concentrations (27.5 mg/L) is one-half of the previous sample results. The Tank 43H surface sample silicon concentrations compared to the previous sample results indicate Si in the concentration range of 60 to 83 mg/L. Thus, these current samples analyzed from Tanks 38H and 43H show overall silicon concentrations ranging from 27.5 to 174 mg/L.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Coupling SCALE with DAKOTA for Axial Burnup Profiles Assessment in Burnup Credit

This paper presents a computational study that demonstrates the application of the SCALE code system in conjunction with the Design Analysis Kit for Optimization and Terascale Applications (DAKOTA) for the analysis of key factors influencing the evaluation of burnup credit (BUC) in pressurized water reactors (PWRs). The primary objective of this analysis is to characterize the model by utilizing parameterization, uncertainty quantification, and optimization studies. Using this approach, we can comprehensively assess the system and conduct informed predictive studies. This study highlights the effectiveness of the SCALE code system integrated within the DAKOTA framework in terms of efficiency and capability. With the coupling of the burnup code ORIGAMI with the CSAS or TSUNAMI-3D sequence embedded in a DAKOTA analysis, we can characterize the factors that influence the k eff of PWR 17x17 spent nuclear fuel (SNF) in the GBC-32 computational benchmark cask for the assessment of BUC in criticality safety analysis. The coupling methodology used in this study is not exclusive to BUC analysis. However, the choice to apply this methodology to the BUC problem is particularly significant because of the diverse range of aspects it encompasses in nuclear criticality safety analyses. This problem presents a unique opportunity to explore and address multiple facets of such analyses related to BUC and illustrates the capability of the SCALE code system with DAKOTA. This analysis makes use of historical reference data for the axial burnup profile, where the entire space within the bounds is considered. Both SCALE and DAKOTA are currently integrated in the Nuclear Energy Advanced Modeling Simulation (NEAMS) Workbench code system, which has a user-friendly graphical interface that simplifies the setup of simulations and configuration of input parameters as well as the visualization of simulation results.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

CALiPER Exploratory Study: Recessed Troffer Lighting

This report describes an exploration of troffer lighting as used in office and classroom spaces, which was conducted by the CALiPER program. Twenty-four pairs of 2×2 and 2×4 troffers were procured anonymously, documented, tested for photometric and electrical performance, and installed in a mockup office space in Portland, Oregon. Three of the pairs were T8 fluorescent benchmark products, 12 were dedicated LED troffers, five were fluorescent troffers modified for LED lamps (sometimes referred to as "tubes"), and another four troffers were modified with LED retrofit kits. The modifications were performed by a commercial electrical contractor, following the instructions provided by the retrofit lamp or kit manufacturer. Once installed in the mockup facility, the converted luminaires were examined by a NRTL (Nationally Recognized Testing Laboratory) safety expert, who provided feedback on safety issues. In September 2012, a group of lighting designers, engineers, and facility managers were brought in to observe the LED luminaires in comparison to fluorescent benchmarks. This report documents performance in measures that go beyond illuminance values or luminaire efficacy. Dedicated LED troffers are ready to compete with fluorescent troffers in terms of efficacy (lumens per watt), and in many lighting quality issues such as glare, light distribution, visual appearance, and color quality. That is not to say that each one is stellar, but each one tested in this CALiPER study bested the fluorescent benchmarks in terms of efficacy, and almost all were rated highly in several categories -- only one luminaire of twelve performed consistently poorly.

CALiPER Program↗

Interactive Quantum Chemistry Enabled by Machine Learning, Graphical Processing Units, and Cloud Computing

Modern quantum chemistry algorithms are increasingly able to accurately predict molecular properties that are useful for chemists in research and education. Despite this progress, performing such calculations is currently unattainable to the wider chemistry community, as they often require domain expertise, computer programming skills, and powerful computer hardware. In this review, we outline methods to eliminate these barriers using cutting-edge technologies. We discuss the ingredients needed to create accessible platforms that can compute quantum chemistry properties in real time, including graphical processing units–accelerated quantum chemistry in the cloud, artificial intelligence–driven natural molecule input methods, and extended reality visualization. We end by highlighting a series of exciting applications that assemble these components to create uniquely interactive platforms for computing and visualizing spectra, 3D structures, molecular orbitals, and many other chemical properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

H-Canyon Tunnel Inspection System

Cable Analysis: The crawlers is controlled remotely via a long coax cable. In order to make sure we do not damage the cable which could cut our contact (data/power/control), we had to determine the bend radius of it at certain locations. This was done with dimensional analysis in Creo and inputting the information into a MATLAB program. Engineering Drawings: Since many of the crawlers parts, such as the main body, needed to be machined, part drawings were needed to communicate the details necessary for manufacture. Project Overview: The H-Canyon Ventilation Exhaust Tunnel due both to its long service history and exposure to aggressive process offgas chemistry has experienced degradation. In order to allow visual inspection of the condition of the radioactively-contaminated tunnel, a remote crawler was designed to deliver cameras as needed to return high definition video. My involvement included Vendor Searches, Cable Analysis, Thermal Analysis, and Engineering Drawings. Thermal Analysis: In order to see if internal active cooling is needed for the crawler, simplified thermal models were designed to approximate the internal temperatures: Conduction (assumes all heat sources are thermally-coupled to the crawler body); Convection (assumes no heat sources are thermally-bonded to crawler). Going Forward: Continue refining the cable analysis as the crawler model is updated and refined. Use my knowledge gained here to further my skills in engineering.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Aquifer Injection Modeling (AIM) Toolbox User Guide

The Aquifer Injection Modeling Toolbox (“AIM Toolbox”) software was developed by the Pacific Northwest National Laboratory (PNNL) for the U.S. Environmental Protection Agency’s (EPA) to provide a collection of analytical solutions suitable for evaluating the potential extent of the area impacted by subsurface injection operations. Subsurface injection operations are regulated under the EPA’s Underground Injection Control (UIC) program and are typically related to oil/gas development, waste disposal, or subsurface mining or storage. The analytical algorithms provided in the AIM Toolbox each have different approaches/assumptions/focus with respect to the nature and processes in subsurface and the nature of the injection operations. Collectively the set of analysis algorithms provides a broader evaluation of the area that can potentially be impacted by an injection operation. By providing estimates for the injectate plume extent, the software supports technical aspects of planning, evaluation, and overseeing injection activities. That is, the results help assess when further regulatory controls (e.g., monitoring, reporting) may be required and, in the case of disposal into an underground source of drinking water, the extent of the impacted area would require exemption from protection under the Safe Drinking Water Act. The AIM Toolbox software is available as a single-page web application, providing an interface to provide the necessary inputs, and both chart and map panes for visualizing the results. This User Guide describes the AIM Toolbox software, information required, user interactions, and the underlying basis of the calculations.

54 ENVIRONMENTAL SCIENCES↗

Agile Task Tracking Tool

The work was created to provide a tool for the purpose of improving the management of tasks associated with Agile projects. Agile projects are typically completed in an iterative manner with many short duration tasks being performed as part of iterations. These iterations are generally referred to as sprints. The objective of this work is to create a single tool that enables sprint teams to manage all of their tasks in multiple sprints and automatically produce all standard sprint performance charts with minimum effort. The format of the printed work is designed to mimic a standard Kanban board. The work is developed as a single Excel file with worksheets capable of managing up to five concurrent sprints and up to one hundred tasks. It also includes a summary worksheet providing performance information from all active sprints. There are many commercial project management systems typically designed with features desired by larger organizations with many resources managing multiple programs and projects. The audience for this work is the small organizations and Agile project teams desiring an inexpensive, simple, user-friendly, task management tool. This work uses standard readily available software, Excel, requiring minimum data entry and automatically creating summary charts and performance data. It is formatted to print out and resemble standard flip charts and provide the visuals associated with this type of work.

Duke, Roger T.↗

Refocusing an Employee Engagement Organization to Improve Participation, Member Benefits, and Impact - 19036

Washington River Protection Solutions, LLC (WRPS) provides its employees with programs and opportunities to develop professional skills and to network. Among these is an employee engagement organization called 'WRPSpeed'. WRPSpeed was founded in 2009 initially to support new employees, specifically early-career employees and those new to the Columbia Basin area surrounding the Hanford Site. It was, and remains today, an opt-in program, meaning that in order to join, employees must request to become a member; the only requirement to join is to be a WRPS employee. WRPSpeed has historically offered presentations on professional development topics along with various events and activities supporting professional networking, such as after-work-hours events and community sports teams. Since its creation, WRPSpeed has experienced an ebb and flow of interest, participation, and success. Beginning in early 2017, existing members of the WRPSpeed board examined the stagnant growth trend of the organization and determined change was needed in order to truly accomplish the mission and goals visualized by the board and by WRPS management. These changes culminated in the establishment of a new board position, Marketing and Branding, which allowed WRPSpeed to refocus their messaging and image expressed to the WRPS employee base at large. The primary objectives of the new Marketing and Branding board position were 1) to communicate the identity of WRPSpeed, 2) to communicate the benefits of participation to the WRPS employee base, and 3) to grow WRPSpeed's presence as an active community steward. During the previous years of operation, its brand had developed two main audience perception problems: a perception of exclusivity, which limited membership growth; and a lack of recognition and awareness. Though initially founded as a group for new and early-career employees, the board recognized the benefits of offering all employees the opportunity to participate. This allows more people to engage in the organization and experience the benefits, and also offers the membership and program a more robust network of professional and personal experiences and connections. Concurrent with the launch of Marketing and Branding, the WRPSpeed board reviewed their current functions and activities to determine opportunities for improvement and scale-up. The goal of this internal review was to ensure the benefits offered and advertised by WRPSpeed were high quality, valuable, and engaging. It was up to Marketing and Branding to develop strategies for the success of these efforts and reach all parties in the expanded membership. A marketing communications strategy was developed to establish a revitalized WRPSpeed image and clearly project that new image to a wider audience. The first step was to rewrite the mission statement for the organization, which established, in writing, its primary pillars: community stewardship, professional networking, and professional development. With a new mission statement and the WRPSpeed board in concurrence with - and coached on - the new image, the Marketing and Branding team launched its rebranding campaign. The campaign included a refreshed logo and theme, a new monthly newsletter for existing membership, increased and consistently stylized communications about events, a revitalized organization web page, and a ramp-up schedule for large-scale, multimedia communications to the entire company. From July 2017, when they began, to June 2018, the Marketing and Branding efforts have garnered a 20% increase in membership overall. Additionally, members surveyed in May 2018 showed 49% of respondents had been participating in WRPSpeed between 0 and 12 months; 13% responded '1-2 years'; and 38% responded '2+ years'. These results confirm an upward trend in membership, and attendance records show an increase in new people attending events. Also, parallel increases in number and quality of activities and increases in networking with employee groups from other local companies such as Bechtel National, Inc. and AECOM have improved member satisfaction and positive word of mouth among the employee population. As with any organization, employee engagement-and-retention groups like WRPSpeed face the challenges of staying relevant and beneficial to existing members while continuing to grow their program and impact. However, employee engagement organizations also have the unique opportunity to connect employees across the company and to provide them opportunities otherwise unavailable via other programs. Often these groups also have the flexibility to tailor the offerings, events, and activities to suit the specific needs and aspirations of the employees. With this exceptional position, it is important to continue to strive to offer high quality, significant, and useful benefits to the employees and, thus, the company. The strategies and campaigns employed to revitalize WRPSpeed have proven exceptionally effective in-house and are useful to other employee groups as templates for their own improvement and as opportunities for benchmarking. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

TXM-Sandbox : an open-source software for transmission X-ray microscopy data analysis

A transmission X-ray microscope (TXM) can investigate morphological and chemical information of a tens to hundred micrometre-thick specimen on a length scale of tens to hundreds of nanometres. It has broad applications in material sciences and battery research. TXM data processing is composed of multiple steps. A workflow software has been developed that integrates all the tools required for general TXM data processing and visualization. The software is written in Python and has a graphic user interface in Jupyter Notebook . Users have access to the intermediate analysis results within Jupyter Notebook and have options to insert extra data processing steps in addition to those that are integrated in the software. The software seamlessly integrates ImageJ as its primary image viewer, providing rich image visualization and processing routines. As a guide for users, several TXM specific data analysis issues and examples are also presented.

36 MATERIALS SCIENCE↗

Post-Closure Report for Closed Resource Conservation and Recovery Act Corrective Action Units, Nevada National Security Site, Nevada: For Calendar Year 2018 (Revision 0)

This report serves as the combined annual report for post-closure activities for the following closed corrective action units (CAUs): CAU 90, Area 2 Bitcutter Containment; CAU 91, Area 3 U-3fi Injection Well; CAU 92, Area 6 Decon Pond Facility; CAU 110, Area 3 WMD U-3ax/bl Crater; CAU 111, Area 5 WMD Retired Mixed Waste Pits; and CAU 112, Area 23 Hazardous Waste Trenches. The locations of the sites are shown in Figure ES-1. This report covers calender year 2018. The post-closure requirements for these sites are described in Resource Conservation and Recovery Act Permit Number NEV HW0101 and are summarized in each CAU-specific section of this report. The results of the inspections, a summary of maintenance activities, and an evaluation of monitoring data are presented in this report. Site inspections are conducted annually at CAUs 90, 91, and 112; semiannually at CAUs 92 and 110; and quarterly at CAU 111. Additional inspections are conducted at CAUs 92 and 111 if precipitation occurs in excess of 1.0 inch in a 24-hour period. Inspections include an evaluation of the condition of the units, including covers, fences, signs, gates, and locks. At CAUs 110 and 111, soil moisture monitoring and subsidence surveys are conducted in addition to the visual inspections. At CAU 110 the site fence, gate, lock and use restriction signs are evaluated. At CAU 111, an ecological survey, direct radiation monitoring, air monitoring, radon flux monitoring, and groundwater monitoring are also conducted. This report will address all monitoring item notes above except groundwater monitoring. Groundwater monitoring is documented in the Nevada National Security Site Data Report: Groundwater Monitoring Program Area 5 Radioactive Waste Management Site. All required inspections, maintenance, and monitoring were conducted in accordance with the post-closure requirements of the permit. Revision 6 of Permit NEV HW0101 was issued effective December 10, 2015, and remains in effect until December 10, 2020.

54 ENVIRONMENTAL SCIENCES↗

Post-Closure Report for Closed Resource Conservation and Recovery Act Corrective Action Units, Nevada National Security Site, Nevada: For Calendar Year 2020 (Rev. 2)

This report serves as the combined annual report for post-closure activities in compliance with the requirements listed in Resource Conservation and Recovery Act (RCRA) Permit Number NEV HW0101 associated with the following closed corrective action units (CAUs): 1) CAU 90, Area 2 Bitcutter Containment; 2) CAU 91, Area 3 U-3fi Injection Well; 3) CAU 92, Area 6 Decon Pond Facility; 4) CAU 110, Area 3 WMD U-3ax/bl Crater; 5) CAU 111, Area 5 WMD Retired Mixed Waste Pits; 6) CAU 112, Area 23 Hazardous Waste Trenches The locations of the sites are shown in Figure ES-1. This report covers calendar year 2020. The post-closure requirements for these sites are described in RCRA Permit NEV HW0101 and are summarized in each CAU-specific section of this report. The results of the inspections, a summary of maintenance activities, and an evaluation of monitoring data are presented in this report. Site inspections are conducted annually at CAUs 90, 91, and 112; semiannually at CAUs 92 and 110; and quarterly at CAU 111. Additional inspections are conducted at CAUs 92 and 111 if precipitation occurs in excess of 1.0 inch in a 24-hour period. Inspections include an evaluation of the condition of the units, including covers, fences, signs, gates, and locks. At CAUs 110 and 111, soil moisture monitoring and subsidence surveys are conducted in addition to the visual inspections. At CAU 110, the site fence, gate, lock, and use restriction signs are evaluated. At CAU 111, an ecological survey, direct radiation monitoring, air monitoring, radon flux monitoring, and groundwater monitoring are also conducted. This report will address all monitoring item notes above except groundwater monitoring. Groundwater monitoring is documented in the Nevada National Security Site Data Report: Groundwater Monitoring Program Area 5 Radioactive Waste Management Site. All required inspections, maintenance, and monitoring were conducted in accordance with the post-closure requirements of the permit. Revision 6 of RCRA Permit NEV HW0101 was issued effective December 10, 2015, and remained in effect until December 10, 2020. At the time of this report submittal, the new RCRA permit application was in review.

54 ENVIRONMENTAL SCIENCES↗

PyKrev: A Python Library for the Analysis of Complex Mixture FT-MS Data

In this study, we present PyKrev, a Python library for the analysis of complex mixture Fourier transform mass spectrometry (FT-MS) data. PyKrev is a comprehensive suite of tools for analysis and visualization of FT-MS data after formula assignment has been performed. These comprise formula manipulation and calculation of chemical properties, intersection analysis between multiple lists of formulas, calculation of chemical diversity, assignment of compound classes to formulas, multivariate analysis, and a variety of visualization tools producing van Krevelen diagrams, class histograms, PCA score, and loading plots, biplots, scree plots, and UpSet plots. The library is showcased through analysis of hot water green tea extracts and Scotch whisky FT-ion cyclotron resonance-MS data sets. PyKrev addresses the lack of a single, cohesive toolset for researchers to perform FT-MS analysis in the Python programming environment encompassing the most recent data analysis techniques used in the field.

47 OTHER INSTRUMENTATION↗

Spatial-Temporal PV Hosting Capacity Estimation and Evaluation

Evaluating Photovoltaic Hosting Capacity (PVHC) is an essential step in the process of integrating solar energy into power grids, particularly when focusing on the distribution network (DN) as the primary integration target. PVHC needs to be investigated, especially in cases where the grids are unbalanced, and their operational conditions vary spatially and temporally. This motivation prompted us to propose a scalable model tailored to this application. In this paper, we applied linearization to the alternating current optimal power flow (AC-OPF) and solar inverters, transforming the original problem into a mixed-integer linear programming (MILP) problem. Additionally, we accounted for the battery energy storage system (BESS) as a time-coupling factor for calculating PVHC. We then compared the PVHC results between the IEEE-13 bus and SMART-DS San Francisco (SFO) cases and discussed the extent to which BESS can enhance the PVHC of a DN. Furthermore, we designed a web-based graphical visualization for the SFO case, enabling user interaction with raw data and simulation results on a map through a graphical user interface (GUI). In summary, our results and findings provide valuable insights for future three-phase unbalanced AC-OPF PVHC practices and their visualization.

AC-optimal power flow↗

Single-faced GRAYQB™: a radiation mapping device

GrayQb{trademark} is a novel technology that has the potential to characterize radioactively contaminated areas such as hot cells, gloveboxes, small and large rooms, hallways, and waste tanks. The goal of GrayQb{trademark} is to speed the process of decontaminating these areas, which reduces worker exposures and promotes ALARA considerations. The device employs Phosphorous Storage Plate (PSP) technology as its primary detector material. PSPs, commonly used for medical applications and non-destructive testing, can be read using a commercially available scanner. The goal of GrayQb{trademark} technology is to locate, quantify, and identify the sources of contamination. The purpose of the work documented in this report was to better characterize the performance of GrayQb{trademark} in its ability to present overlay images of the PSP image and the associated visual image of the location being surveyed. The results presented in this report are overlay images identifying the location of hot spots in both controlled and field environments. The GrayQb{trademark} technology has been mainly tested in a controlled environment with known distances and source characteristics such as specific known radionuclides, dose rates, and strength. The original concept for the GrayQb{trademark} device involved utilizing the six faces of a cube configuration and was designed to be positioned in the center of a contaminated area for 3D mapping. A smaller single-faced GrayQb{trademark}, dubbed GrayQb SF, was designed for the purpose of conducting the characterization testing documented in this report. This lighter 2D version is ideal for applications where entry ports are too small for a deployment of the original GrayQb™ version or where only a single surface is of interest. The shape, size, and weight of these two designs have been carefully modeled to account for most limitations encountered in hot cells, gloveboxes, and contaminated areas. GrayQb{trademark} and GrayQb{trademark} SF share the same fundamental detection system design (e.g., pinhole and PSPs). Therefore, performance tests completed on the single face GrayQB in this report is also applicable to the six- faced GrayQB (e.g., ambient light sensitivity and PSP response). This report details the characterization of the GrayQb{trademark} SF in both an uncontrolled environment; specifically, the Savannah River Site (SRS) Plutonium Fuel Form Facility in Building 235-F (Metallurgical Building) and controlled testing at SRS’s Health Physics Instrument Calibration Facility and SRS’s R&D Engineering Imaging and Radiation Systems Building. In this report, the resulting images from the Calibration Facility were obtained by overlaying the PSP and visual images manually using ImageJ. The resulting images from the Building 235-F tests presented in this report were produced using ImageJ and applying response trends developed from controlled testing results. The GrayQb{trademark} technology has been developed in two main stages at Savannah River National Laboratory (SRNL): 1) the GrayQb{trademark} development was supported by SRNL’s Laboratory Directed Research and Development Program and 2) the GrayQb{trademark} SF development and its testing in Building 235-F were supported by the Office of Deactivation and Decommissioning and Facility Engineering (EM-13), U.S. Department of Energy – Office of Environmental Management.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Fulcrum User Interface for Scale 6.2

SCALE 6.2 consolidated the multiple special-purpose graphical user interfaces (GUI) of SCALE 6.1 into a completely new and modern interface called Fulcrum. Fulcrum is a cross-platform GUI designed to create, edit, validate, and visualize SCALE input, output, and data. It is intended to be usable by both novice and experienced SCALE users with an unobtrusive design. This paper presents a summary of Fulcrum capabilities. Specifically, interactive input validation, context-aware auto-completion, navigation, interactive geome-try visualization with mesh results overlay, job execution, data plotting, and highly config-urable workspace layouts will be discussed.

97 MATHEMATICS AND COMPUTING↗

FREDA: A Web Application for the Processing, Analysis, and Visualization of Fourier‐Transform Mass Spectrometry Data

The high-resolution measurement capability of Fourier-transform mass spectrometry (FT-MS) has made it a necessity for exploring the molecular composition of complex organic mixtures, like soil, plant, aquatic, and petroleum samples. This demand has driven a need for informatics tools to explore and analyze FT-MS data in a robust and reproducible manner. FREDA is an interactive web application developed to enable spectrometrists to format, process, and explore their FT-MS data without the need for statistical programming expertise. FREDA was built to explore outputs from a molecular identification tool, like CoreMS, and provide a suite of methods to filter data, compute chemical properties of peaks, statistically compare samples and groups of samples, conduct exploratory data analysis, and download the results with a report detailing all steps conducted. To demonstrate the utility of FREDA, an example analysis was conducted using FT-MS data from a soil microbiology study of samples collected in two different soil depths at the Sphagnum bog forest north of Grand Rapids, Minnesota. Differences between the two depths are observed using Kendrick, Gibbs free energy, and van Krevelen plots. G-tests are used to quantify a significant difference between the groups. All analyses and plotting are conducted using only the FREDA application. FREDA is an open-source and readily available web application that allows users to explore and make statistically valid conclusions about their FT-MS data. The application is available online (https://map.emsl.pnnl.gov/app/freda) with a tutorial web series (https://youtu.be/k5HLE2kNSBY?si=yB6sGoyvzxrFf5MP) and freely accessible code on Github (https://github.com/EMSL-Computing/FREDA).

47 OTHER INSTRUMENTATION↗

pnnl/Haskell-IDF-Executable

Executables for working with EnergyPlus Input Files (IDF) This project aims to provide a suite of executables for working with EnergyPlus Input Files (IDF). The project is developed using the Haskell programming language (c.f., https://www.haskell.org/). The current release (version 0.1.0.0) includes a utility that "pretty prints" the input file (i.e., that decodes and then, immediately, re-encodes and displays the input file, viz., that sanitizes the input) and a utility that converts the input file into a labeled graph in the DOT language (c.f., https://www.graphviz.org/doc/info/lang.html) for subsequent rendering using Graphviz Visualization Software (c.f., https://www.graphviz.org/). An example workflow is to pipe the input file into the pretty printer, to pipe the result into the labeled graph converter, and then to pipe the result into Graphviz, yielding an image file that depicts the hierarchical and referential relationships between EnergyPlus Data Dictionary (IDD) classes that are detected within the input file.

Borkum, Mark↗

Scoreboard

Emerging HPC machines have given rise to enhanced compute power that far outstrips the machine's ability to save large scale results for post-processing. To combat this, in situ data analysis techniques are slowly being adopted. With in situ data management favoring workflows composed of multiple simulations and analyses connected in transit on heterogeneous machines, scientists and engineers need a tool that enables them to create data extracts, visualizations, and interactively monitor and steer their simulations. Scoreboard Phase II is a next generation analysis software that supports composite in transit workflows on heterogeneous architectures and restores interactivity to in situ data analysis through simulation monitoring and computational steering. Scoreboard provides a simulation dashboard with graphs of metrics over time, controls for setting custom simulation steering parameters, controls for managing the set of data extracts being produced in the simulation, as well as the ability to explore data extracts, all from a web browser. Realizing the vision outlined in this project required research into making a system that integrates end to end from simulations all the way to the user. In situ tools generally suffer from complexity and excessive software dependencies. Scoreboard, by contrast, is easy to build and integrate into simulation codes and it provides first class FORTRAN support. The Scoreboard library is capable of in situ and in transit data analysis that can produce data extracts commonly needed for Computational Fluid Dynamics (CFD) analysis. Simulations can transparently stage data in transit to a Scoreboard Endpoint program, which can accept their data and produce the requested data extracts. This lets simulations return to their work while the Endpoint works on the analysis. Efficiently staging the data at scale was a topic of this research. Scoreboard provides the means to let the user manage data extracts and monitor/steer many simulations from a web browser. This area of the research focused on discovery of in transit network components to expose and control their steering parameters within an interactive browser-based user interface that includes: system topology, gathered metrics, notifications, dynamically-generated steering controls, and exploration of visualization data products.

Whitlock, BradJoseph [Intelligent Light] (00000001↗