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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 307 records · Page 17

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.↗

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↗

Connecting Performance Analysis and Visualization to Advance Extreme Scale Computing

The characterization, modeling, analysis, and tuning of software performance has been a central topic in High Performance Computing (HPC) since its early beginnings. The overall goal is to make HPC software run faster on particular hardware, either through better scheduling, on-node resource utilization, or more efficient distributed communication.

97 MATHEMATICS AND COMPUTING↗

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 ↗

SU-E-T-33: An EPID-Based Method for Testing Absolute Leaf Position for MLC Without Backup Jaws

Purpose: Methods in common use for MLC leaf position QA are limited to measurements relative to an arbitrary reference position. The authors previously presented an EPID-based method for efficiently testing accuracy of leaf position relative to the mechanical isocenter for MLC with backup jaws. The purpose of this work is to extend that method to the general case of MLC without backup jaws. Methods: A pair of collimator walkout images is used to determine the location of the mechanical isocenter relative to the center of one field using a parameter called X-offset. The method allows for shift of the imager panel to cover subsets of MLC leaves within the limited field of view of the imager. For a shifted panel position, an image of three beam strips defined by a subset of MLC leaves allows determination of the position of each leaf relative to the isocenter. The location of the isocenter is determined by applying X-offset to an image of a single rectangular field obtained at that panel position. The method can also be used to test backup jaws instead of MLC leaves. A software tool was developed to efficiently analyze the images. Results: The software tool reports leaf position and deviation from nominal position, and provides visual displays to facilitate rapid qualitative interpretation. Test results using this method agree well with results using the previous method requiring backup jaws. Test results have been successfully used to recalibrate one model MLC (Elekta MLCi2™). Work in progress includes extension of the software tool to other MLC models, and quantification of reproducibility of the measurements. Conclusion: This work successfully demonstrates a method to efficiently and accurately measure MLC leaf position, or backup jaw position, relative to the mechanical isocenter of the collimator.

60 APPLIED LIFE SCIENCES↗

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.]↗

Evaluation of Visual Analytics Environments: The Road to the Visual Analytics Science and Technology Challenge Evaluation Methodology

The evaluation of visual analytics environments was a topic in Illuminating the Path [Thomas 2005] as a critical aspect of moving research into practice. For a thorough understanding of the utility of the systems available, evaluation not only involves assessing the visualizations, interactions or data processing algorithms themselves, but also the complex processes that a tool is meant to support (such as exploratory data analysis and reasoning, communication through visualization, or collaborative data analysis [Lam 2012; Carpendale 2007]). Researchers and practitioners in the field have long identified many of the challenges faced when planning, conducting, and executing an evaluation of a visualization tool or system [Plaisant 2004]. Evaluation is needed to verify that algorithms and software systems work correctly and that they represent improvements over the current infrastructure. Additionally to effectively transfer new software into a working environment, it is necessary to ensure that the software has utility for the end-users and that the software can be incorporated into the end-user’s infrastructure and work practices. Evaluation test beds require datasets, tasks, metrics and evaluation methodologies. As noted in [Thomas 2005] it is difficult and expensive for any one researcher to setup an evaluation test bed so in many cases evaluation is setup for communities of researchers or for various research projects or programs. Examples of successful community evaluations can be found [Chinchor 1993; Voorhees 2007; FRGC 2012]. As visual analytics environments are intended to facilitate the work of human analysts, one aspect of evaluation needs to focus on the utility of the software to the end-user. This requires representative users, representative tasks, and metrics that measure the utility to the end-user. This is even more difficult as now one aspect of the test methodology is access to representative end-users to participate in the evaluation. In many cases the sensitive nature of data and tasks and difficult access to busy analysts puts even more of a burden on researchers to complete this type of evaluation. User-centered design goes beyond evaluation and starts with the user [Beyer 1997, Shneiderman 2009]. Having some knowledge of the type of data, tasks, and work practices helps researchers and developers know the correct paths to pursue in their work. When access to the end-users is problematic at best and impossible at worst, user-centered design becomes difficult. Researchers are unlikely to go to work on the type of problems faced by inaccessible users. Commercial vendors have difficulties evaluating and improving their products when they cannot observe real users working with their products. In well-established fields such as web site design or office software design, user-interface guidelines have been developed based on the results of empirical studies or the experience of experts. Guidelines can speed up the design process and replace some of the need for observation of actual users [heuristics review references]. In 2006 when the visual analytics community was initially getting organized, no such guidelines existed. Therefore, we were faced with the problem of developing an evaluation framework for the field of visual analytics that would provide representative situations and datasets, representative tasks and utility metrics, and finally a test methodology which would include a surrogate for representative users, increase interest in conducting research in the field, and provide sufficient feedback to the researchers so that they could improve their systems.

evaluation↗

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↗

Conformation-independent structural comparison of macromolecules with ProSMART

The Procrustes Structural Matching Alignment and Restraints Tool (ProSMART) has been developed to allow local comparative structural analyses independent of the global conformations and sequence homology of the compared macromolecules. This allows quick and intuitive visualization of the conservation of backbone and side-chain conformations, providing complementary information to existing methods. The identification and exploration of (dis)similarities between macromolecular structures can help to gain biological insight, for instance when visualizing or quantifying the response of a protein to ligand binding. Obtaining a residue alignment between compared structures is often a prerequisite for such comparative analysis. If the conformational change of the protein is dramatic, conventional alignment methods may struggle to provide an intuitive solution for straightforward analysis. To make such analyses more accessible, the Procrustes Structural Matching Alignment and Restraints Tool (ProSMART) has been developed, which achieves a conformation-independent structural alignment, as well as providing such additional functionalities as the generation of restraints for use in the refinement of macromolecular models. Sensible comparison of protein (or DNA/RNA) structures in the presence of conformational changes is achieved by enforcing neither chain nor domain rigidity. The visualization of results is facilitated by popular molecular-graphics software such as CCP4mg and PyMOL, providing intuitive feedback regarding structural conservation and subtle dissimilarities between close homologues that can otherwise be hard to identify. Automatically generated colour schemes corresponding to various residue-based scores are provided, which allow the assessment of the conservation of backbone and side-chain conformations relative to the local coordinate frame. Structural comparison tools such as ProSMART can help to break the complexity that accompanies the constantly growing pool of structural data into a more readily accessible form, potentially offering biological insight or influencing subsequent experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

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↗

SU-E-T-41: Analysis of GI Dose Variability Due to Intrafraction Setup Variance

Purpose: Proton SBRT (stereotactic body radiation therapy) can be an effective modality for treatment of gastrointestinal tumors, but limited in practice due to sensitivity with respect to variation in the RPL (radiological path length). Small, intrafractional shifts in patient anatomy can lead to significant changes in the dose distribution. This study describes a tool designed to visualize uncertainties in radiological depth in patient CT's and aid in treatment plan design. Methods: This project utilizes the Shadie toolkit, a GPU-based framework that allows for real-time interactive calculations for volume visualization. Current SBRT simulation practice consists of a serial CT acquisition for the assessment of inter- and intra-fractional motion utilizing patient specific immobilization systems. Shadie was used to visualize potential uncertainties, including RPL variance and changes in gastric content. Input for this procedure consisted of two patient CT sets, contours of the desired organ, and a pre-calculated dose. In this study, we performed rigid registrations between sets of 4DCT's obtained from a patient with varying setup conditions. Custom visualizations are written by the user in Shadie, permitting one to create color-coded displays derived from a calculation along each ray. Results: Serial CT data acquired on subsequent days was analyzed for variation in RPB and gastric content. Specific shaders were created to visualize clinically relevant features, including RPL (radiological path length) integrated up to organs of interest. Using pre-calculated dose distributions and utilizing segmentation masks as additional input allowed us to further refine the display output from Shadie and create tools suitable for clinical usage. Conclusion: We have demonstrated a method to visualize potential uncertainty for intrafractional proton radiotherapy. We believe this software could prove a useful tool to guide those looking to design treatment plans least insensitive to motion for patients undergoing proton SBRT in the GI tract.

60 APPLIED LIFE SCIENCES↗