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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 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

A virtual Frisch-grid geometry-based CZT gamma detector for in-field radioisotope identification

Here, we present a Virtual Frisch-Grid geometry-based CZT gamma detector developed for identifying different radioisotopes over an energy range from a few keV up to 2 MeV, and useful for efficient characterization of CZT crystals. The detector is built with a 3 x 3 matrix of CZT crystals, each measuring approximately 6 mm x 6 mm x 15 mm. The charge generated within the sensor’s active volume is read out via an anode connected directly to the AVG3_Dev integrated circuit. A current signal induced by charge drift is collected on side pads of the crystals, enabling reconstruction of a 3D interaction position. This paper discusses the design, development, and performance of the standalone, mobile detector system, which integrates the AVG3_Dev readout IC developed at Brookhaven National Laboratory, a high-speed FPGA-based with per-channel digital signal processing, and embedded system capabilities. The device is compact, battery-powered, and supports wireless data streaming, making it suitable for field operations for radioisotope identification.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Algorithms for coordinate reconstruction in position-sensitive virtual Frisch-grid detectors

Arrays of position-sensitive virtual Frisch-grid (VFG) CdZnTe (CZT) detectors provide a cost-effective solution for integrating large-area arrays for gamma-ray imaging and spectroscopy. These detectors employ high-aspect ratio CZT crystals (bars) with thicknesses up to 50 mm and cross-sections of up to 10 × 10 mm 2 . Despite the long drift distances of charge carriers in such crystals, the detectors have demonstrated excellent performance, achieving energy resolutions better than 1 % full width at half maximum (FWHM) at 662 keV and 3D position resolutions finer than 1 mm. The high spatial resolution is a critical feature of these detectors, as it enables correction of response non-uniformities caused by crystal defects, which remain present even in the highest-quality CZT material. Dislocations and dislocation walls are the primary defects responsible for variations in charge carrier losses as they drift from the interaction points toward the charge-collecting electrodes. The mechanism by which these defects affect carrier transport is generally well understood. Dislocations and sub-grain boundaries act as sinks for carrier-trapping centers, primarily impurities and secondary phases such as tellurium inclusions and precipitates. Here, these regions exhibit significantly higher carrier-trapping rates, leading to variations in the μτ-products. Because the locations of these micron-sized regions are fixed within the detector volume, fluctuations in the total collected charge arise from the random distribution of interaction sites. This results in non-uniform detector responses and degradation of energy resolution. However, by measuring the interaction-site locations with sufficient precision, charge-loss variations can be accurately corrected, allowing recovery of nearly intrinsic energy resolution.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

The Problem of overlapping formation times: In-medium virtual corrections for QCD

High energy particles traversing through medium primarily lose energy by showering through hard bremsstrahlung and pair production. These splitting processes are coherent over large distances in the very high energy limit, leading to suppression from the Landau-Pomeranchuk-Migdal (LPM) effect. Avoiding soft-emission approximations, we study the cases where the coherence lengths of two consecutive splittings overlap (which is important for calculating corrections to LPM effect in QCD). Here, we will show how to compute in-medium virtual corrections to the leading order LPM emission rates for QCD. These loop corrections will be necessary for calculating properties of in-medium high energy parton showers. To simplify the calculations, we will focus on the all-gluon case and work in the large-Nc limit of QCD, where Nc is the number of colors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Coulomb field correction due to virtual $e$ + $e$ - production in heavy ion collisions

The correction to the Coulomb energy due to virtual production of $e$ + $e$ - pairs, which is on the order of one percent of the Coulomb energy at nuclear scales is discussed. The effects of including a pair-production term in the semi-empirical mass formula and the correction to the Coulomb barrier for a handful of nuclear collisions using the Bass and Coulomb potentials are studied. Furthermore, with an eye toward future work using Constrained Molecular Dynamics (CoMD) model, we also calculate the correction to the Coulomb energy and force between protons after folding with a Gaussian spatial distribution.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Novel Rosenbluth extraction framework for Compton form factors from deeply virtual exclusive experiments

We use a generalization of the Rosenbluth separation method for a model independent simultaneous extraction of the Compton Form Factors $\mathscr{H}$ and $\mathscr{E}$ from virtual Compton scattering data on an unpolarized target. A precise evaluation of $\mathscr{H}$ and $\mathscr{E}$ enabled by the proposed method, is the first step towards pinning down the distribution of angular momentum inside the proton.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Evaluating the pressure dependence of PZT structures using a virtual reality environment

Pb–Zr–Ti–O (PZT) perovskites span a large solid-solution range and have found widespread use due to their piezoelectric and ferroelectric properties that also span a large range. Crystal structure analysis via Rietveld refinement facilitates materials analysis via the extraction of the structural parameters. These parameters, often obtained as a function of an additional dimension (e.g., pressure), can help to diagnose materials response within a use environment. Often referred to as “ in-situ ” studies, these experiments provide an abundance of data. Viewing structural changes due to applied pressure conditions can give much-needed insight into materials performance. However, challenges exist for viewing/presenting results when the details are inherently three-dimensional (3D) in nature. For PZT perovskites, the use of polyhedra (e.g., Zr/Ti–O 6 octahedra) to view bonding/connectivity is beneficial; however, the visualization of the octahedra behavior with pressure dependence is less easily demonstrated due to the complexity of the added pressure dimension. We present a more intuitive visualization by projecting structural data into virtual reality (VR). We employ previously published structural data for Pb 0.99 (Zr 0.95 Ti 0.05 ) 0.98 Nb 0.02 O 3 as an exemplar for VR visualization of the PZT R3c crystal structure between ambient and 0.62 GPa pressure. This is accomplished via our in-house CAD2VR™ software platform and the new CrystalVR plugin. The use of the VR environment enables a more intuitive viewing experience, while enabling on-the-fly evaluation of crystal data, to form a detailed and comprehensive understanding of in-situ datasets. Discussion of methodology and tools for viewing are given, along with how recording results in video form can enable the viewing experience.

Rodriguez, Mark A. (ORCID:0000000269405044)↗
DOE OSTI2021

InteraChem: Virtual Reality Visualizer for Reactive Interactive Molecular Dynamics

Interactive molecular dynamics in virtual reality (IMD-VR) simulations provide a digital molecular playground for students as an alternative or complement to traditional molecular modeling kits or 2D illustrations. Previous IMD-VR studies have used molecular mechanics to enable simulations of macromolecules such as proteins and nanostructures for the classroom setting with considerable success. Here, we present the InteraChem molecular visualizer, intended for reactive IMD-VR simulation using semiempirical and ab initio methods. InteraChem visualizes not only the molecular geometry but also (1) isosurfaces such as molecular orbitals and electrostatic potentials and (2) two-dimensional graphs of time-varying simulation quantities such as kinetic/potential energy, internal coordinates, and user-applied force. Additionally, InteraChem employs speech recognition to facilitate user interaction and introduces a novel “atom happiness” visualization using emojis to indicate the energetic feasibility of a particular bonding arrangement. Furthermore, we include a set of accompanying exercises that we have used to teach chemical reactivity in small molecular systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
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 OSTI2017

BET Bromodomain Inhibitors with One-Step Synthesis Discovered from Virtual Screen

Chemical inhibition of epigenetic regulatory proteins BrdT and Brd4 is emerging as a promising therapeutic strategy in contraception, cancer, and heart disease. We report an easily synthesized dihydropyridopyrimidine pan-BET inhibitor scaffold, which was uncovered via a virtual screen followed by testing in a fluorescence anisotropy assay. Dihydropyridopyimidine 3 was subjected to further characterization and is highly selective for the BET family of bromodomains. Structure–activity relationship data and ligand deconstruction highlight the importance of the substitution of the uracil moiety for potency and selectivity. Compound 3 was also cocrystallized with Brd4 for determining the ligand binding pose and rationalizing subsequent structure–activity data. An additional series of dihydropyridopyrimidines was synthesized to exploit the proximity of a channel near the ZA loop of Brd4, leading to compounds with submicromolar affinity and cellular target engagement. Given these findings, novel and easily synthesized inhibitors are being introduced to the growing field of bromodomain inhibitor development.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Virtual Issue: Designing Polymers for Use in Electrochemical Energy Storage Devices

In this Virtual Issue, we focus on the chemistry of macromolecules needed to advance electrochemical energy storage devices—including pseudo-capacitors as well as lithium-ion, lithium-metal, magnesium-metal, and redox-flow batteries—for widespread electrification of transportation and storage on the grid. Success on these fronts hinges on the development of batteries with strict design specifications that carry concomitant demands for the battery’s architecture, embodied chemistry, and individual components (i.e., electrolytes, membranes, electrodes, etc.), which are inextricably coupled in their functions. Finally, all must work together to provide long-lasting solutions that can be commercialized and deployed widely at a cost that disrupts the market, which is currently dominated by the coal, oil, and gas industries.

25 ENERGY STORAGE↗
DOE OSTI2020

ACS Sustainable Chemistry & Engineering Virtual Special Issue on Recent Advances in Biomass Characterization and Modeling

Recognizing the importance of biomass characterization and modeling, a virtual special issue (VSI) entitled Recent Advances in Biomass Characterization and Modeling was organized to showcase the recent contributions to this emerging field. This VSI features contributions from leading scientists in the biorefinery field, intending to provide the readers with the latest advances in analytical methodology and modeling to characterize biomass feedstocks and biomass-derived products. Further, the VSI contains perspectives and research articles. Advanced analytical methods that measure the mechanical, chemical, physical, biological, and other properties of biomass and biomass pyrolysis products are described along with their application’s limitations in two perspectives. Biomass is a multicomponent/multiscale, complex, nonconducting, and highly heterogeneous material; thus, it could be problematic for many characterization techniques. Traditional biomass analysis tools that are slow, laborious, and generally require harsh reagents have been replaced or supplemented by simpler and more rapid chromatographic and spectroscopic approaches such as GC-MS, HPLC, FTIR, Raman, and NMR spectroscopies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Computational Studies of Pyrolysis and Upgrading of Bio-oils: Virtual Special Issue

As research activities continue, our understanding of biomass pyrolysis has been significantly elevated and we sought to arrange this Virtual Special Issue (VSI) in ACS Sustainable Chemistry & Engineering to report recent progress on computational and experimental studies of biomass pyrolysis. Beyond highlighting the five national laboratories' advancements, prestigious researchers in the field of biomass pyrolysis have been invited to report their most recent activities.

09 BIOMASS FUELS↗
DOE OSTI2022

Review of the Third Conference of the Imaging Mass Spectrometry Society (IMSS 3): Accounts of a Hybrid Virtual and In-Person Meeting and the State and Future of the Field

The third annual conference of the Imaging Mass Spectrometry Society (IMSS3) was held October 3–6, 2021 in a hybrid format that included virtual and in-person attendance (Colorado Springs, CO). In this work, we highlight many of the methods and applications presented, the state of the field, and some insights into the emerging areas in the field of imaging mass spectrometry. We also reflect upon the processes behind planning a hybrid conference and discuss the successes and challenges of the event in retrospect.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Reduced Sediment Settling in Turbulent Flows Due To Basset History and Virtual Mass Effects

The behavior of suspended particles in turbulent flows is a recalcitrant problem spanning wide-ranging fields including geomorphology, hydrology, and dispersion of particulate matter in the atmosphere. One key mechanism underlying particle suspension is the difference between particle settling velocity (w s ) in turbulence and its still water counterpart (w so ). This difference is explored here for a range of particle-to-fluid densities (1 – 10) and particle diameter to Kolmogorov micro-eddy sizes (0.1 – 10). Conventional models of particle fluxes that equate w s to w so result in eddy diffusivities and turbulent Schmidt numbers contradictory to laboratory experiments. Incorporating virtual mass and Basset history forces resolves these inconsistencies, providing clarity as to why w s /w so is sub-unity for the aforementioned conditions. The proposed formulation can be imminently used to model particle settling in turbulence, especially when sediment distribution outcomes over extended time scales far surpassing turbulence time scales are sought.

Geology↗
DOE OSTI2014

Virtual finger boosts three-dimensional imaging and microsurgery as well as terabyte volume image visualization and analysis

Three-dimensional (3D) bioimaging, visualization and data analysis are in strong need of powerful 3D exploration techniques. We develop virtual finger (VF) to generate 3D curves, points and regions-of-interest in the 3D space of a volumetric image with a single finger operation, such as a computer mouse stroke, or click or zoom from the 2D-projection plane of an image as visualized with a computer. VF provides efficient methods for acquisition, visualization and analysis of 3D images for roundworm, fruitfly, dragonfly, mouse, rat and human. Specifically, VF enables instant 3D optical zoom-in imaging, 3D free-form optical microsurgery, and 3D visualization and annotation of terabytes of whole-brain image volumes. VF also leads to orders of magnitude better efficiency of automated 3D reconstruction of neurons and similar biostructures over our previous systems. We use VF to generate from images of 1,107 Drosophila GAL4 lines a projectome of a Drosophila brain.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

4D imaging of lithium-batteries using correlative neutron and X-ray tomography with a virtual unrolling technique

The temporally and spatially resolved tracking of lithium intercalation and electrode degradation processes are crucial for detecting and understanding performance losses during the operation of lithium-batteries. Here, high-throughput X-ray computed tomography has enabled the identification of mechanical degradation processes in a commercial Li/MnO 2 primary battery and the indirect tracking of lithium diffusion; furthermore, complementary neutron computed tomography has identified the direct lithium diffusion process and the electrode wetting by the electrolyte. Virtual electrode unrolling techniques provide a deeper view inside the electrode layers and are used to detect minor fluctuations which are difficult to observe using conventional three dimensional rendering tools. Moreover, the 'unrolling' provides a platform for correlating multi-modal image data which is expected to find wider application in battery science and engineering to study diverse effects e.g. electrode degradation or lithium diffusion blocking during battery cycling.

25 ENERGY STORAGE↗
DOE OSTI2024

Efficient excitation and control of integrated photonic circuits with virtual critical coupling

Critical coupling in integrated photonic devices enables the efficient transfer of energy from a waveguide to a resonator, a key operation for many applications. This condition is achieved when the resonator loss rate is equal to the coupling rate to the bus waveguide. Carefully matching these quantities is challenging in practice, due to variations in the resonator properties resulting from fabrication and external conditions. Here, we demonstrate that efficient energy transfer to a non-critically coupled resonator can be achieved by tailoring the excitation signal in time. We rely on excitations oscillating at complex frequencies to load an otherwise overcoupled resonator, demonstrating that a virtual critical coupling condition is achieved if the imaginary part of the complex frequency equals the mismatch between loss and coupling rate. We probe a microring resonator with tailored pulses and observe a minimum intensity transmission T = 0.11 in contrast to a continuous-wave transmission T = 0.58, corresponding to 8 times enhancement of intracavity intensity. Our technique opens opportunities for enhancing and controlling on-demand light-matter interactions for linear and nonlinear photonic platforms.

42 ENGINEERING↗