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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 253 records · Page 14

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↗

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↗

Augmented Reality Rendering of Computed Tomography 3-D Density Data

Overall Objectives: Purchase equipment and Software required to develop the technology; Import CT Data for viewing on an AR device; Develop the tools necessary to manipulate the data in AR. With Augmented and Virtual Reality technology becoming more common and affordable everyday, new visualization techniques need to be developed that can leverage this technology to visualize data in new and useful ways. Computed Tomography (CT) scans, are the result of a powerful X-ray machine taking multiple images of the same object. These images represent slices of the original object and have extremely high resolution. Because of the high resolution, CT scanning is often used in the medical field but is becoming increasingly predominate in diverse industrial fields as well. This is an example of a CT scan that shows an object with multiple items inside. These items are represented by different colors in gray scale to indicate different densities. This is also from the data set used for the duration of the project. The data sets usually contain hundreds of slides that looks like just like this. Visualizing these large data sets can be difficult. The general approach for this seedling was to identify the devices and software that are currently in use for data visualization and evaluate them for use in the project. After that a plan was made to convert the data into a format viewable in AR. Tools were then developed to manipulate that data. The project was a success, but there is plenty of room to advance the technology and create better visualizations.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

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↗

Enhancing reproducibility in scientific computing: Metrics and registry for Singularity containers

Here we present Singularity Hub, a framework to build and deploy Singularity containers for mobility of compute, and the singularity-python software with novel metrics for assessing reproducibility of such containers. Singularity containers make it possible for scientists and developers to package reproducible software, and Singularity Hub adds automation to this workflow by building, capturing metadata for, visualizing, and serving containers programmatically. Our novel metrics, based on custom filters of content hashes of container contents, allow for comparison of an entire container, including operating system, custom software, and metadata. First we will review Singularity Hub’s primary use cases and how the infrastructure has been designed to support modern, common workflows. Next, we conduct three analyses to demonstrate build consistency, reproducibility metric and performance and interpretability, and potential for discovery. This is the first effort to demonstrate a rigorous assessment of measurable similarity between containers and operating systems. We provide these capabilities within Singularity Hub, as well as the source software singularity-python that provides the underlying functionality. Singularity Hub is available at https://singularity-hub.org, and we are excited to provide it as an openly available platform for building, and deploying scientific containers.

97 MATHEMATICS AND COMPUTING↗

Challenges in Eye Tracking for Dynamic User-Driven Workflows

This three-year Laboratory Directed Research and Development (LDRD) project aimed at developing a developed prototype data collection system and analysis techniques to enable the measurement and analysis of user-driven dynamic workflows. Over 3 years, our team developed software, algorithms, and analysis technique to explore the feasibility of capturing and automatically associating eye tracking data with geospatial content, in a user-directed, dynamic visual search task. Although this was a small LDRD, we demonstrated the feasibility of automatically capturing, associating, and expressing gaze events in terms of geospatial image coordinates, even as the human "analyst" is given complete freedom to manipulate the stimulus image during a visual search task. This report describes the problem under examination, our approach, the techniques and software we developed, key achievements, ideas that did not work as we had hoped, and unsolved problems we hope to tackle in future projects.

42 ENGINEERING↗

scraps: An open-source Python-based analysis package for analyzing and plotting superconducting resonator data

We present "scraps" (SuperConducting Analysis and Plotting Software), a Python package designed to aid in the analysis and visualization of large amounts of superconducting resonator data, specifically complex transmission as a function of frequency, acquired at many different temperatures and driving powers. The package includes a least-squares fitting engine as well as a Monte-Carlo Markov Chain sampler for sampling the posterior distribution given priors, marginalizing over nuisance parameters, and estimating covariances. A set of plotting tools for generating publication-quality figures is also provided in the package. Lastly, we discuss the functionality of the software and provide some examples of its utility on data collected from a niobium-nitride coplanar waveguide resonator fabricated at Argonne National Laboratory.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

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↗

VERAView User's Guide

VERAView has been developed as an interactive graphical interface for the visualization and engineering analyses of output data from VERA. The python-based software is easy to install and intuitive to use, and provides instantaneous 2D and 3D images, 1D plots, and alpha-numeric data from VERA multi-physics simulations. This document provides a brief overview of the software and some description of the major features of the application, including examples of each of the encapsulated ‘widgets’ that have been implemented thus far. VERAView is still under major development and large changes in the software and this document are still anticipated.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

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.]↗

Power Analysis for Applications and Data Centers

A portion of a chapter for the High Performance Parallelism Pearls 2 book. By using the NWPerf and CView software developed and deployed at PNNL administrators and users can visually see the performance, and power used by jobs running on a super computer in near-time.

Affinity↗

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↗

PNNL OMICS

The PNNL Omics Library (PNNLOmics.dll) is a collection of data analysis, file I/O, and visualization routines used by several of the omics-related software developed at PNNL.

Degan, Michael↗

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↗

Extracting Metrics for Three-dimensional Root Systems: Volume and Surface Analysis from In-soil X-ray Computed Tomography Data

Plant roots play a critical role in plant-soil-microbe interactions that occur in the rhizosphere, as well as processes with important implications to climate change and forest management. Quantitative size information on roots in their native environment is invaluable for studying root growth and environmental processes involving the plant. X ray computed tomography (XCT) has been demonstrated to be an effective tool for in situ root scanning and analysis. Our group at the Environmental Molecular Sciences Laboratory (EMSL) has developed an XCT-based tool to image and quantitatively analyze plant root structures in their native soil environment. XCT data collected on a Prairie dropseed (Sporobolus heterolepis) specimen was used to visualize its root structure. A combination of open-source software RooTrak and DDV were employed to segment the root from the soil, and calculate its isosurface, respectively. Our own computer script named 3DRoot-SV was developed and used to calculate root volume and surface area from a triangular mesh. The process utilizing a unique combination of tools, from imaging to quantitative root analysis, including the 3DRoot-SV computer script, is described.

58 GEOSCIENCES↗

Quantitative Analysis Of Three-dimensional Branching Systems From X-ray Computed Microtomography Data

Branching structures such as lungs, blood vessels and plant roots play a critical role in life. Growth, structure, and function of these branching structures have an immense effect on our lives. Therefore, quantitative size information on such structures in their native environment is invaluable for studying their growth and the effect of the environment on them. X-ray computed tomography (XCT) has been an effective tool for in situ imaging and analysis of branching structures. We developed a costless tool that approximates the surface and volume of branching structures. Our methodology of noninvasive imaging, segmentation and extraction of quantitative information is demonstrated through the analysis of a plant root in its soil medium from 3D tomography data. XCT data collected on a grass specimen was used to visualize its root structure. A suite of open-source software was employed to segment the root from the soil and determine its isosurface, which was used to calculate its volume and surface. This methodology of processing 3D data is applicable to other branching structures even when the structure of interest is of similar x-ray attenuation to its environment and difficulties arise with sample segmentation.

Environmental Molecular Sciences Laboratory↗

Snorri Version 1.0

The software decomposes n-component time-series data into persistence vectors and provide visualizations of various summaries of this information. Persistence vectors are a type of vector, based on multidimensional persistent homology theory, which have magnitudes and directions that reflect dominant trends in the multi-component data. The software is a collection of MATLAB scripts, and thus MATLAB runs the scripts. The master script that calls other scripts is called Snorri. The purpose is thus analysis of time-series data to extract dominant trends or events and to classify the type of event. The software produces characteristic vectors (an average of the persistence vectors), which can have directions that reflect the overall dominant trend in a time-series data set. The MATLAB scripts have been partially converted to the PYTHON language and no do not have the full functionality of the MATLAB and are not fully tested; the python scripts are to be covered under this copyright assertion. Two versions of the PYTHON scripts are included, called: mph25.py and mph38.py, each with their own main.py file.

Callor, Nickolas↗

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↗