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DOE OSTI2024

rNets: a standalone package to visualize reaction networks

In the study of chemical processes, visualizing reaction networks is pivotal for identifying crucial compounds and transformations. Traditional methods, such as network schematics and reaction path linear plots, often struggle to effectively represent complex reaction networks due to their size and intricate connectivity. Alternatives capable of leading with complexity include graph methods, but they are not user-friendly, lacking simplicity and modularity, which hinders their integration with widely-used research software. This work introduces rNets an innovative tool designed for the efficient visualization of reaction networks with a user-friendly interface, modularity, and seamless integration with existing software packages. The effectiveness of rNets is demonstrated through its application in analyzing three catalytic reactions, showcasing its potential to significantly enhance research both in homogeneous and heterogeneous catalysis fields. This tool not only simplifies the visualization process but also opens new avenues for exploring complex reaction networks in diverse research contexts.

Pablo-García, Sergio↗

DOE OSTI2023

FORCE Output Data Visualization

The Framework for Optimization of ResourCes and Economics (FORCE) is a collection of software tools, models, and datasets acquired and developed under the Integrated Energy Systems (IES) program to enable analysis of technical and economic viability of myriad IES configurations. Idaho National Laboratory is hosting a training session for FORCE users and developers, which is "Integrated Energy Systems Tools FORCE Overview and Training 2023." We will present data output visualization results with FORCE scenarios as examples and show how does the new design improve existing automated visualization for analysis results.

25 ENERGY STORAGE↗

DOE OSTI2022

More Tools for Visualization and Analysis of Small-Angle Neutron Scattering Data: Descriptions and Examples

With the adoption of drtsans as the data reduction software for the GP-SANS, Bio-SANS and EQ-SANS instruments at ORNL, tools for data visualization and analysis that can be integrated into drtsans scripts are needed to further improve the user experience. New tools that do not need to be incorporated directly into data reduction scripts can also positively impact users during their experiments. In this report, a new set of tools is presented that complements the previous set released. The set includes tools for both fitting data and for visualizing data.

42 ENGINEERING↗

DOE OSTI2022

How Can Construction Process Simulation Modeling Aid the Integration of Lean Principles in the Factory-Built Housing Industry?

New and existing factories that produce and deliver factory-built housing can benefit from construction process simulation modeling to explore the integration of Lean principles in their operations. Construction process simulation modeling provides digital or virtual recreations of the real-world factory environments to visualize, quantify, analyze, and optimize their underlying behavior, including factory productivity, material flow, labor dynamics, bottlenecks, and work scope. One of the key benefits of process simulation modeling is the ability to create and compare "what-if" scenarios, including integrating Lean principles such as reducing waste (for example, transportation, waiting), line balancing, and just-in-time concepts. In general, three process simulation methods are widely used: discrete event simulation (DES), agentbased modeling (ABM), and system dynamics (SD). Myriad process simulation software also is available, but depending on the industry, complexity of the system, and purposes of the simulation, some software might be more appropriate. Similar to how computer-aided design (CAD) software such as AutoCAD and Rhinoceros enable building design of modular or factory-built housing, process simulation modeling software such as jStrobe, ProModel, and AnyLogic can enable factory design of new and existing factories to deliver modular affordable housing at scale, as opposed to traditional site-built construction. Software with DES capabilities can help generate a process model that is a logical representation of resources and activities in a factory. Software with CAD-DES integration can leverage product-process data integration to help spatially visualize a DES model of the factory in the CAD environment. Software with multimethod simulation capabilities, widely used in the manufacturing industry, brings together DES, ABM, and SD in a single platform that allows visualization, quantification, analyses, and optimization at varying data fidelities. Near-real-time data from an existing factory can be directly plugged into multimethod simulation software so that the construction process simulation model is a near-accurate representation of the real-world factory conditions. This report provides insights into the use of simulation as an aid to integrate Lean concepts in factories, including guidelines for selecting the appropriate process simulation modeling method and software. These insights have been developed as part of ongoing process simulation modeling research, development, and demonstration projects at the U.S. Department of Housing and Urban Development, the U.S. Department of Energy, and the National Renewable Energy Laboratory focused on how process simulation models can enable better integration of resilience, energy efficiency, and low-carbon design strategies.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2021

The Marine and Hydrokinetic ToolKit for Data Quality Control and Analysis: Preprint

The ability to handle data is critical at all stages of marine energy (ME) development. The marine hydrokinetic toolkit (MHKiT) is an open-source marine energy software, which includes modules for ingesting, applying quality control, processing, visualizing, and managing data. MHKiT-Python and MHKiT-MATLAB provide robust and verified functions that are needed by the ME community to standardize data processing. Calculations and visualizations adhere to International Electrotechnical Commission (IEC) technical specifications and other guidelines. A resource assessment of NDBC buoy 46050 near PACWAVE is performed using MHKiT and discusses comparisons to the resource assessment provided performed by Dunkel et al.

marine energy↗

DOE OSTI2021

The Marine and Hydrokinetic Toolkit (Mhkit) for Data Quality Control and Analysis

marine energy↗

DOE OSTI2022

Upgrade of Gamma Spectrometry Systems for ORNL TRISO Fuel PIE

Gamma spectrometry is a key element in much of the post-irradiation examination (PIE) work performed under the Advanced Gas Reactor Fuel Development and Qualification (AGR) Program (Demkowicz et al. 2015; Stempien et al. 2021). Gamma spectrometers are integrated into three major capabilities used at the Oak Ridge National Laboratory (ORNL) Irradiated Fuels Examination Laboratory (IFEL) for PIE of tristructural-isotropic (TRISO) coated particles and fuel compacts: the Core Conduction Cooldown Test Facility (CCCTF), the Vertical Counting System (VCS), and the Irradiated Microsphere Gamma Analyzer (IMGA). The CCCTF includes liquid-nitrogen-cooled traps to extract 85 Kr out of the He sweep gas that passes through the furnace in which the fuel compacts are heated during safety testing. Analysis of the 85 Kr activity in the traps is the primary indicator for TRISO failure during safety testing. The VCS is a system used to accurately measure gamma emission from components placed in a lead-shielded chamber. It is used to count the CCCTF deposition cups after removal from furnace. Each cup resides in the CCCTF furnace for typically 12–24 h and is periodically replaced with a fresh cup throughout the safety test. Metallic fission products collect on the water-cooled cups and several gamma-emitting isotopes ( 110 mAg, 134 Cs, 137 Cs, 154 Eu, and 155 Eu) are often measured and provide indication of the retention performance of the TRISO coatings. The VCS is also used to measure the presence of these isotopes on the CCCTF tantalum liner and sweep gas inlet tube for the determination of cup collection efficiency, as well as support other gamma spectrometry needs related to calibration of the 85 Kr fission gas traps and various other special PIE tasks. The IMGA uses gamma spectrometry to measure the inventory of gamma-emitting isotopes in individual TRISO particles. An automated particle handling system within the IMGA hot cell removes each particle from a source vial and positions it in front of a gamma detector, and output from the gamma spectrometer is used by the IMGA software to determine a destination vial such that particles are sorted according to their inventory and retention characteristics. At the conclusion of the AGR-1 and AGR-2 PIE campaigns, the gamma spectrometer systems used at ORNL to support that PIE had reached the end of its life cycle due to gradual obsolescence of the hardware and software. Upgrade of the Canberra Genie 2000 software used by these systems to a Windows 10 version was not a viable option, because the newest Windows 10 version offered by Mirion (the new owner of the Canberra technology) did not include the dynamic-link libraries (DLLs) needed for integration with the custom PIE software used with the CCCTF and IMGA, and Mirion had no current plans for development and release of Windows 10 versions of these DLLs with the Model S560 Genie 2000 Programming Library. Ultimately a switch was made to ORTEC gamma spectrometry systems, which appeared to be a more sustainable solution due to more proactive vendor support. The ORTEC conversion involved replacing the aging detector preamplifier and multichannel analyzer (MCA) hardware, upgrading the obsolete Windows 7 computers to Windows 10 compatible models, adopting ORTEC GammaVision software, and extensive modification of the ORNL-developed Visual Basic .NET (VB.NET) programs that provide the CCCTF and IMGA user interfaces.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2022

Using Structured Intelligence Graph (STIG) to protect our critical infrastructure against cyber attacks [Poster]

STIG is a revolutionary cybersecurity tool developed by researchers at the U. S. Department of Energy's Idaho National Laboratory and it is a software that allows utility owners and operators to easily visualize, create, and edit cyberthreat intelligence information. STIG uses Structured Threat Information eXpression (STIX) and converts complex data on cybersecurity vulnerabilities into a visualization that is easy to understand and act on. With STIG, utility owners and operators have a common system for sharing threat intelligence information, thus increasing the chances of detecting and mitigating cyber exploits before they lead to a cyberattack.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2022

Flexible and Accessible 4D Subsurface Visualization Using a Web-Based Platform

4D subsurface visualization using a web platform can provide improved communication, education and outreach to non-experts and stakeholders. It allows for the improved understanding of complex relationships and interactions that occur in inaccessible locations of which many experimental testbeds exist in. The use of a web-based visualization tool lessens the cognitive impact further by reducing the need of specialized software. Users can define their own exploration of a 3D or 4D scene, adding and removing data as needed and are able to make informed decisions based on accurate model visualizations, while providing a collaborative tool that can be accessed on any platform using a browser window. The tool is also able to point to real time streams to display up-to-the-second data as an experiment is ongoing. This level of latency can also provide operators with essential information that can direct an experiment’s progress. Additionally, this tool can leverage augmented and virtual reality (AR, VR) capabilities of certain mobile devices and head-mounted displays, providing further engaging visualization possibilities.

Pratt, Martin J.↗

DOE OSTI2024

Updimensioning strategy derived from synthetic equiaxed grain structures for approximating 3D grain size distributions from 2D visualizations with 1D parameters

We generated synthetic equiaxed grain structures using computer graphics software to explore the relationship between various grain size determination methods and true three-dimensional (3D) grain diameters. Mirroring grain measurement techniques, the synthetic 3D grain structures are imaged as 2D micrographs which are measured to yield 1D grain size parameters. Synthetic grain structures provide data at a mass scale and permit exploration of both polished and fractured surface micrographs, revealing one-to-one correspondence between exposed 2D grain cross-sections and individual 3D grains. Analysis of this correspondence yielded a procedure to approximate 3D equiaxed grain size and volume distributions based on the mode of the 2D fractograph grain size distribution. The 3D approximation procedure is shown to be less susceptible to different imaging conditions that affect small, undiscernible grains compared to the standard planimetric and linear intercept methods, which by design also tend to underestimate the 3D grain diameter. The procedure requires larger sample sizes to lower variance and a deeper analysis which could become more practical with machine learning (ML) models for grain boundary segmentation, which synthetic grain structures can help train. This work lays the foundation for analyzing other grain distributions such as columnar and composite grains in similar depth.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

I ntera C hem : Exploring Excited States in Virtual Reality with Ab Initio Interactive Molecular Dynamics

InteraChem is an ab initio interactive molecular dynamics (AI-IMD) visualizer that leverages recent advances in virtual reality hardware and software, as well as the graphical processing unit (GPU)-accelerated TeraChem electronic structure package, in order to render quantum chemistry in real time. We introduce the exploration of electronically excited states via AI-IMD using the floating occupation molecular orbital-complete active space configuration interaction method. The optimization tools in InteraChem enable identification of excited state minima as well as minimum energy conical intersections for further characterization of excited state chemistry in small- to medium-sized systems. We demonstrate that finite-temperature Hartree–Fock theory is an efficient method to perform ground state AI-IMD. InteraChem allows users to track electronic properties such as molecular orbitals and bond order in real time, resulting in an interactive visualization tool that aids in the interpretation of excited state chemistry data and makes quantum chemistry more accessible for both research and educational purposes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Remote operation of the DIII-D National Fusion Facility

Abstract Full remote scientific operation of the DIII-D National Fusion Facility is now possible through significant advances in the computer science hardware and software infrastructure made over the last decade. Capabilities around information visualization, data movement, and communication have all been enhanced. The level of capability deployed to remotely operate DIII-D required an infrastructure advancement over what had previously been achieved in the fusion community. The large quantity of real-time data that is automatically displayed on DIII-D’s control room screens can now be visualized by remote participants via web-based applications. New audio/video solutions using the VoIP and instant messaging application Discord have been implemented to mimic the dynamic and ad-hoc scientific conversations that are critical in successfully operating an experimental campaign. Discord’s ability for a user to rapidly move between audio channels, text with images, and share screens is a significant enhancement over traditional videoconferencing tools. In addition, multiple combinations of broadcast audio are made available via a web-based application to allow remote participants to simultaneously listen to general announcements/sounds while conducting their own specific conversations. Secure methodologies have been put into place to allow remote control of hardware including DIII-D’s plasma control system application. Secure methods also included the ability of the on-site team to closely coordinate their work with remote team members which has been enhanced through extensions to the wireless network and the use of tablet computers for audio/video/screen sharing. However, no amount of software can fully replace the need for ‘hands on hardware.’ This infrastructure was severely stress tested during the COVID-19 pandemic where occupancy of the DIII-D control room was restricted. Operational efficiency during the pandemic, measured in discharges per hour, remained high (3.8 ± 0.8) compared to values obtained pre-pandemic (3.7 ± 0.8).

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

An R Shiny graphical user interface for analyzing, visualizing, and interpreting high precision mass spectrometric data

There is currently a lack of software that meets the needs for the analysis of raw data produced by modern isotope ratio mass spectrometers for both R&D and routine use at SRNL and other US national labs • Needs to accommodate multiple isotope systems, instruments, and manufacturers • Include modern statistical methods and handling/visualization of uncertainty • Flexible software with transparent (no “black box”) and reproducible methods • This project is inspired by existing discipline-specific data analysis software (e.g., Tripoli1 , ET_Redux2 , IsoplotR3) used in the geochemical community • Our goal is to build an open source data analysis software package that focuses on flexibility, transparency, and reproducibility

Labone, Elizabeth↗

DOE OSTI2026

Autonomous Coupler Alignment Using Position-Based Visual Servoing in a ROS 2 Framework

As robotic arms are becoming increasingly common alongside humans as collaborative robots, their high precision in motion enables tasks to be performed at significantly higher speeds with reduced disruption in the environment. The Fermi National Accelerator Laboratory is exploring this application by incorporating a UR16e from Universal Robots in a cleanroom setting during assembly of couplers to superconducting radio frequency cavities as part of the PIP-II project. The goal of the robotic assembly process is to precisely position the UR16e robot so that the coupler flange, mounted on the robot’s end-effector, is accurately aligned with and pressed against the cavity flange, requiring only final fastening by a lab technician. This thesis builds upon an initial system in which the robotic process was limited to the alignment phase using position-based visual servoing with an eye-in-hand camera to only align the coupler to the cavity with an offset distance. The objective of this thesis is to further advance autonomous robotic assembly by extending the process. To this end, the entire software framework was reconstructed, as the previous development environment posed significant challenges in modifying the software and adapting to hardware changes. The main contributions of this thesis are as follows: (i) a modular and scalable software framework based on ROS~2 was developed to facilitate performance expansion and interchangeability of software and hardware components; (ii) the desired alignment position for position-based visual servoing was parameterized to enable flexible configuration; and (iii) a methodology was developed to close the offset distance between the coupler and cavity utilizing the internal force-torque sensing capability of the UR16e, as visual feedback is not available during the offset-closing phase. The proposed autonomous robotic assembly reduces assembly time and technician involvement, thereby minimizing the risk of airborne particulate contamination, which is essential in the cleanroom setting. Moreover, the ROS~2-based framework provides a foundation for further expansion and continued advancement of robotic automation in Fermilab.

Giffen, Nickolas [Northern Illinois U.]↗

DOE OSTI2022

AMM: Adaptive Multilinear Meshes

Adaptive representations are increasingly indispensable for reducing the in-memory and on-disk footprints of large-scale data. Usual solutions are designed broadly along two themes: reducing data precision, e.g., through compression, or adapting data resolution, e.g., using spatial hierarchies. Additionally, recent research suggests that combining the two approaches, i.e., adapting both resolution and precision simultaneously, can offer significant gains over using them individually. However, there currently exist no practical solutions to creating and evaluating such representations at scale. In this work, we present a new resolution-precision-adaptive representation to support hybrid data reduction schemes and offer an interface to existing tools and algorithms. Through novelties in spatial hierarchy, our representation, Adaptive Multilinear Meshes (AMM), provides considerable reduction in the mesh size. AMM creates a piecewise multilinear representation of uniformly sampled scalar data and can selectively relax or enforce constraints on conformity, continuity, and coverage, delivering a flexible adaptive representation. AMM also supports representing the function using mixed-precision values to further the achievable gains in data reduction. We describe a practical approach to creating AMM incrementally using arbitrary orderings of data and demonstrate AMM on six types of resolution and precision datastreams. By interfacing with state-of-the-art rendering tools through VTK, we demonstrate the practical and computational advantages of our representation for visualization techniques. With an open-source release of our tool to create AMM, we make such evaluation of data reduction accessible to the community, which we hope will foster new opportunities and future data reduction schemes.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

via-wind (A Visual Impact Assessment Tool for Wind Turbines) [SWR-24-87]

Via-wind is an open-source tool for conducting visual impact assessments for wind turbines. It combines geographic information system (GIS) and 3D simulation methods to account for the key factors driving the visual impact of installed wind turbines, including distance, viewing angle, turbine orientation, visual exposure, and the cumulative effects of multiple turbines. This software is optimized for use in high-performance computing environments to enable large scale (e.g., country-wide) analysis, but can also be run on a single server or personal computer. For more information, please see the related journal article: https://www.sciencedirect.com/science/article/pii/S0306261924021846

Lopez, Anthony↗

DOE OSTI2026

Quantum Computing and Visualization Research Challenges and Opportunities

Here, quantum computing (QC) has experienced rapid growth in recent years with the advent of robust programming environments, readily accessible software simulators and cloud-based QC hardware platforms, and growing interest in learning how to design useful methods that leverage this emerging technology for practical applications. From the perspective of the field of visualization, this article examines research challenges and opportunities along the path from initial feasibility to practical use of QC platforms applied to meaningful problems.

Data visualization↗

DOE OSTI2024

A 15-Year Retrospective on Immersive Visualization Lessons from the Applied Visualization Laboratory

This article shares the experiences of operating an immersive visualization laboratory over a 15-year period. The paper discusses valuable insights into the lessons learned from various projects, including the challenges they faced, such as technical difficulties, user adoption, and opportunities, and practical solutions for overcoming them. One crucial element for successful immersive visualization projects is interdisciplinary collaboration. The paper presents the advantages of immersive visualization technology, such as improved data comprehension, enhanced communication, and increased engagement in complex scenarios. We present the dynamic realm of virtual and augmented truth (VR/AR) technology in the context of a immersive laboratory system. We spotlight rising trends inside the integration of VR/AR tools for visualization. We also present our experience in dealing with the hardware and software additives in an immersive VR/AR labs, dropping light on the demanding situations and successes encountered throughout everyday operations. Furthermore, it offers practical knowledge and guidance based on years of experience in the field, which can help you overcome challenges and achieve success in your project.

99 GENERAL AND MISCELLANEOUS↗