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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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
NASA NTRS2017

Effects of Long-Duration Microgravity on Fine Motor Skills: ISS One-Year Mission

Fine motor skills will be critical in future long-duration missions, particularly those skills needed to interact with advanced technologies in next-generation vehicles, spacesuits, and habitats. Studies to date on the effects of microgravity and gravitational transitions on fine motor performance have not yielded conclusive results. Datasets are incomplete-timeline gaps in the microgravity data sessions. Studies have not focused on the fine motor actions that are likely to be required for interacting with software displays and controls (pointing, clicking, dragging, multi-touch/pinching). The majority of studies have used a joystick or arm reaching task. Touchscreen tablets are already in use on ISS, and at least one commercial partner is already planning a cockpit with touchscreens as the primary means of input. We must ensure that crewmembers are ready to perform with computer-based devices after a long-duration voyage and transition to surface operations.

Kritina Holden↗
DOE OSTI2019

SST-GPU: An Execution -Driven CUDA Kernel Scheduler and Streaming-Multiprocessor Compute Model

Programmable accelerators have become commonplace in modern computing systems. Advances in programming models and the availability of massive amounts of data have created a space for massively parallel acceleration where the context for thousands of concurrent threads are resident on-chip. These threads are grouped and interleaved on a cycle-by-cycle basis among several massively parallel computing cores. The design of future supercomputers relies on an ability to model the performance of these massively parallel cores at scale. To address the need for a scalable, decentralized GPU model that can model large GPUs, chiplet-based GPUs and multi-node GPUs, this report details the first steps in integrating the open-source, execution driven GPGPU-Sim into the SST framework. The first stage of this project, creates two elements: a kernel scheduler SST element accepts work from SST CPU models and schedules it to an SM-collection element that performs cycle-by-cycle timing using SSTs Mem Hierarchy to model a flexible memory system.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

A workflow for automatic generation and efficient refinement of individual pressure-dependent networks

Manual chemical kinetic model construction often requires modelists to at least implicitly guess all possible decay pathways and their relative fluxes for all important species. We present a workflow and associated tool for automatic generation and re finement of pressure-dependent networks that should enable modelists to efficiently and comprehensively identify decay pathways and estimate respective parameters for chemical species. This tool combines the capabilities of the Reaction Mechanism Generator (RMG) software to generate possible reaction paths, determine thermochemistry, approximate rate coefficients and estimate frequencies with the capabilities of the Arkane software to use quantum chemical parameters to compute thermochemistry and pressure dependent rates. A flux-based algorithm is used to decide which isomers to add to the network. Isomers added to the network are reacted to form other channels. When enough of the flux is accounted for by the isomers and bimolecular product channels, the generation process terminates to yield a comprehensive network. Network sensitivity analysis is applied to the network to identify the most important wells and barriers that can be refined using quantum chemistry calculations. Iterative refinement can then be used to achieve accuracy. The comprehensive network can be easily reduced using energy and flux-based algorithms to the most important channels and isomers in the network.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Detecting Multipartite Entanglement Patterns Using Single-Particle Green’s Functions

Here, we present a protocol for detecting multipartite entanglement in itinerant many-body electronic systems using single-particle Green’s functions. To achieve this, we first establish a connection between the quantum Fisher information and single-particle Green’s functions by constructing a set of witness operators built out of single electron creation and destruction operators in a doubled system. This set of witness operators is indexed by a momentum k. We compute the quantum Fisher information for these witness operators and show that for thermal ensembles it can be expressed as an autoconvolution of the single-particle spectral function. We then apply our framework to a one-dimensional fermionic system to showcase its effectiveness in detecting entanglement in itinerant electron models. We observe that the detected entanglement level is sensitive to the wave vector associated with witness operator. Our protocol will permit detecting entanglement in many-body systems using scanning tunneling microscopy and angle-resolved photoemission spectroscopy, two spectroscopies that measure the single-particle Green’s function. It offers the prospect of the experimental detection of entanglement through spectroscopies beyond the established route of measuring the dynamical spin response.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

A Goldstone boson equivalence for inflation

The effective field theory of single-field inflation characterizes the inflationary epoch in terms of a pattern of symmetry breaking. An operator acquires a time-dependent vacuum expectation value, defining a preferred spatial slicing. In the absence of dynamical gravity, the fluctuations around the time-dependent background are described by the Goldstone boson associated with this symmetry breaking process. With gravity, the Goldstone is eaten by the metric, becoming the scalar metric fluctuation. In this paper, we will show that in general single-field inflation, the statistics of scalar metric fluctuations are given by the statistics of this Goldstone boson decoupled from gravity up to corrections that are controlled as an expansion in slow-roll parameters. This even holds in the presence of additional parameters, like the speed of sound, that naively enhance the impact of the gravitational terms. In the process, we derive expressions for leading and sub-leading gravitational corrections to all-orders in the Goldstone boson.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Discontinuous Galerkin sparse grids methods for time domain Maxwell’s equations

In this paper, we present a time-explicit sparse grid discontinuous Galerkin method for solving the three-dimensional time-domain Maxwell equations. The conservation properties and convergence rates are established for different choices of numerical fluxes. The convergence rates are proved theoretically and then verified by several numerical examples. Even though our scheme does not preserve the divergence, but by implying the higher order polynomial, one can observe the same convergence rate as numerical solution. Several numerical tests are presented to validate these conclusions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Trinuclear gold chains and octanuclear copper gyrobifastigia stabilized using a fluorinated pyridyl ligand

The fluorinated pyridyl ligand [6-(CF 3 )-2-Py] − with gold( I ) affords trinuclear Au 3 assemblies that further organize into a supramolecular helical column through aurophilic interactions. Its chemistry with copper( I ) is even more remarkable, leading to an unprecedented octanuclear copper–pyridyl cluster complex featuring a central Cu 8 core with an approximate gyrobifastigium geometry. Solid powders of compounds {(6-(CF 3 )-2-Py)Au} 3 and {(6-(CF 3 )-2-Py)Cu} 8 exhibit intense photoluminescence at room temperature, displaying green and yellow colors to the naked eye, respectively. Here, the octanuclear copper complex is also an effective catalyst for azide–alkyne cycloaddition, producing triazoles. Detailed computational analyses confirm the preference for experimental geometries and provide insights into the observed luminescence.

Phan, Vo Quang Huy [University of Texas at Arlingt↗
DOE OSTI2018

Variational Principle for Mass Transport

A variation principle for mass transport in solids is derived that recasts transport coefficients as minima of local thermodynamic average quantities. The result is independent of diffusion mechanisms and applies to amorphous and crystalline systems. This unifies different computational approaches for diffusion and provides a framework for the creation of new approximation methods with error estimation. It gives a different physical interpretation of the Green function. Lastly, the variational principle quantifies the accuracy of competing approaches for a nontrivial diffusion problem.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

SU-E-T-442: Sensitivity of Quality Assurance Tools to Delivery Errors On a Magnetic Resonance-Imaging Guided Radiation Therapy (MR-IGRT) System

Purpose: To test the sensitivity of the quality assurance (QA) tools actively used on a clinical MR-IGRT system for potential delivery errors. Methods: Patient-specific QA procedures have been implemented for a commercially available Cobalt-60 MR-IGRT system. The QA tools utilized were a MR-compatible cylindrical diode-array detector (ArcCHECK) with a custom insert which positions an ionization chamber (Exradin A18) in the middle of the device, as well as an in-house treatment delivery verification program. These tools were tested to investigate their sensitivity to delivery errors. For the ArcCHECK and ion chamber, a baseline was established with a static field irradiation to a known dose. Variations of the baseline were investigated which included rotated gantry, altered field size, directional shifts, and different delivery time. In addition, similar variations were tested with the automated delivery verification program that compared the treatment parameters in the machine delivery logs to the ones in the plan. To test the software, a 3-field conformal plan was generated as the baseline. Results: ArcCHECK noted at least a 13% decrease in passing rate from baseline in the following scenarios: gantry rotation of 1 degree from plan, 5mm change in field size, 2mm lateral shift, and delivery time decrease. Ion chamber measurements remained consistent for these variations except for the 5 second decrease in delivery time scenario which resulted in an 8% difference from baseline. The delivery verification software was able to detect and report the simulated errors such as when the gantry was rotated by 0.6 degrees, the beam weighting was changed by a percent, a single multileaf collimator was moved by 1cm, and the dose was changed from 2 to 1.8Gy. Conclusion: The results show that the current tools used for patient specific QA are capable of detecting small errors in RT delivery with presence of magnetic field.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

A Search for L4 Earth Trojan Asteroids Using a Novel Track-before-detect Multiepoch Pipeline

We report Earth Trojan asteroids are an important but elusive population that co-orbit with Earth at the L4 and L5 Lagrange points. There is only one known, but a large population is theoretically stable and could provide insight into our solar system’s past and present, as well as planetary defense. In this paper, we present the results of an Earth Trojan survey that uses a novel shift-and-stack detection method on 2 nights of data from the Dark Energy Camera. We find no new Earth Trojan asteroids. We calculate an upper limit on the population that is consistent with previous searches despite much less sky coverage. Additionally, we elaborate on previous upper-limit calculations using current asteroid population statistics and an extensive asteroid simulation to provide the most up-to-date population constraints. We find an L4 Earth Trojan population of N ET < 1 for H = 13.93, N ET < 10 for H = 16, and N ET < 938 for H = 22.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1981

An analysis of haze effects on LANDSAT multispectral scanner data

Early season changes in optical depth change brightness, primarily along the soil line; and during crop development, changes in optical depth change both greenness and brightness. Thus, the existence of haze in the imagery could cause an unsuspecting analyst to interpret the spectral appearance as indicating an episodal event when, in fact, haze was present. The techniques for converting LANDSAT-3 data to simulate LANDSAT-2 data are in error. The yellowness and none such computations are affected primarily. Yellowness appears well correlated to optical depth. Experimental evidence with variable background and variable optical depth is needed, however. The variance of picture elements within a spring wheat field is related to its equivalent in optical depth changes caused by haze. This establishes the sensitivity of channel 1 (greenness) pixels to changes in haze levels. The between field picture element means and variances were determined for the spring wheat fields. This shows the variability of channel data on two specific dates, emphasizing that crop development can be influenced by many factors. The atmospheric correction program ATCOR reduces segment data from LANDSAT acquisitions to a common haze level and improves the results of analysis.

Johnson, W. R.↗
NASA NTRS2002

Advancements in Binder Systems for Solid Freeform Fabrication

Paper will present recent developments in advanced material binder systems for solid freeform fabrication (SFF) technologies. The advantage of SFF is the capability to custom fabricate complex geometries directly from computer aided design data in layer- by-layer fashion, eliminated the need for traditional fixturing and tooling. Binders allow for the low temperature processing of 'green' structural materials, either metal, ceramic or composite, in traditional rapid prototyping machines. The greatest obstacle comes when green parts must then go through a sintering or burnout process to remove the binders and fully densify the parent material, without damaging or distorting the original part geometry. Critical issues and up-to-date assessments will be delivered on various material systems.

Cooper, Ken↗
NASA NTRS1999

Identification of a calmodulin-regulated Ca2+-ATPase in the endoplasmic reticulum

A unique subfamily of calmodulin-dependent Ca2+-ATPases was recently identified in plants. In contrast to the most closely related pumps in animals, plasma membrane-type Ca2+-ATPases, members of this new subfamily are distinguished by a calmodulin-regulated autoinhibitor located at the N-terminal instead of a C-terminal end. In addition, at least some isoforms appear to reside in non-plasma membrane locations. To begin delineating their functions, we investigated the subcellular localization of isoform ACA2p (Arabidopsis Ca2+-ATPase, isoform 2 protein) in Arabidopsis. Here we provide evidence that ACA2p resides in the endoplasmic reticulum (ER). In buoyant density sucrose gradients performed with and without Mg2+, ACA2p cofractionated with an ER membrane marker and a typical "ER-type" Ca2+-ATPase, ACA3p/ECA1p. To visualize its subcellular localization, ACA2p was tagged with a green fluorescence protein at its C terminus (ACA2-GFPp) and expressed in transgenic Arabidopsis. We collected fluorescence images from live root cells using confocal and computational optical-sectioning microscopy. ACA2-GFPp appeared as a fluorescent reticulum, consistent with an ER location. In addition, we observed strong fluorescence around the nuclei of mature epidermal cells, which is consistent with the hypothesis that ACA2p may also function in the nuclear envelope. An ER location makes ACA2p distinct from all other calmodulin-regulated pumps identified in plants or animals.

NASA Discipline Plant Biology↗
NASA NTRS2007

CFD Computation of Broadband Fan Interaction Noise

In this study, a 3-D, unsteady, Reynolds Averaged Navier Stokes CFD code coupled to an acoustic calculation is used to predict the contribution of the exit guide vanes to broadband fan noise. The configuration investigated is that corresponding to the NASA Source Diagnostic Test (SDT) 22-in fan rig. Then an acoustic model introduced by Nallasamy which is based on 2-D strip theory is used to compute the broadband rotor-stator interaction noise. One configuration from the SDT matrix is considered here: the fan speed correlating to approach, and outlet guide vane count designed for cut-off of the blade passage frequency. Thus, in the chosen configuration, there are 22 rotor blades and 54 stator blades. The stators are located 2.5 tip chords downstream of the rotor trailing edge. The RANS computations are used to obtain the spectra of the unsteady surface pressure on the exit guide vanes. This surface pressure is then integrated together with the Green's function for and infinite cylindrical duct to obtain the acoustic field. The results from this investigation validate the use of the CFD code along with the acoustic model for broadband fan noise predictions. The validation enables future investigations such as the determination of rotor tip clearance and stator solidity effects on fan rotor-stator interaction noise.

Grace, Sheryl M.↗
DOE OSTI2016

Development of tight-binding based GW algorithm and its computational implementation for graphene

Graphene has been a hot subject of research in the last decade as it holds a promise for various applications. One interesting issue is whether or not graphene should be classified into a strongly or weakly correlated system, as the optical properties may change upon several factors, such as the substrate, voltage bias, adatoms, etc. As the Coulomb repulsive interactions among electrons can generate the correlation effects that may modify the single-particle spectra (density of states) and the two-particle spectra (optical conductivity) of graphene, we aim to explore such interactions in this study. The understanding of such correlation effects is important because eventually they play an important role in inducing the effective attractive interactions between electrons and holes that bind them into excitons. We do this study theoretically by developing a GW method implemented on the basis of the tight-binding (TB) model Hamiltonian. Unlike the well-known GW method developed within density functional theory (DFT) framework, our TB-based GW implementation may serve as an alternative technique suitable for systems which Hamiltonian is to be constructed through a tight-binding based or similar models. This study includes theoretical formulation of the Green’s function G, the renormalized interaction function W from random phase approximation (RPA), and the corresponding self energy derived from Feynman diagrams, as well as the development of the algorithm to compute those quantities. As an evaluation of the method, we perform calculations of the density of states and the optical conductivity of graphene, and analyze the results.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

Reference interaction site model with hydrophobicity induced density inhomogeneity: An analytical theory to compute solvation properties of large hydrophobic solutes in the mixture of polyatomic solvent molecules

Reference interaction site model (RISM) has recently become a popular approach in the study of thermodynamical and structural properties of the solvent around macromolecules. On the other hand, it was widely suggested that there exists water density depletion around large hydrophobic solutes (>1 nm), and this may pose a great challenge to the RISM theory. In this paper, we develop a new analytical theory, the Reference Interaction Site Model with Hydrophobicity induced density Inhomogeneity (RISM-HI), to compute solvent radial distribution function (RDF) around large hydrophobic solute in water as well as its mixture with other polyatomic organic solvents. To achieve this, we have explicitly considered the density inhomogeneity at the solute-solvent interface using the framework of the Yvon-Born-Green hierarchy, and the RISM theory is used to obtain the solute-solvent pair correlation. In order to efficiently solve the relevant equations while maintaining reasonable accuracy, we have also developed a new closure called the D2 closure. With this new theory, the solvent RDFs around a large hydrophobic particle in water and different water-acetonitrile mixtures could be computed, which agree well with the results of the molecular dynamics simulations. Furthermore, we show that our RISM-HI theory can also efficiently compute the solvation free energy of solute with a wide range of hydrophobicity in various water-acetonitrile solvent mixtures with a reasonable accuracy. We anticipate that our theory could be widely applied to compute the thermodynamic and structural properties for the solvation of hydrophobic solute.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2016

Overview of the NASA Glenn Flux Reconstruction Based High-Order Unstructured Grid Code

A computational fluid dynamics code based on the flux reconstruction (FR) method is currently being developed at NASA Glenn Research Center to ultimately provide a large- eddy simulation capability that is both accurate and efficient for complex aeropropulsion flows. The FR approach offers a simple and efficient method that is easy to implement and accurate to an arbitrary order on common grid cell geometries. The governing compressible Navier-Stokes equations are discretized in time using various explicit Runge-Kutta schemes, with the default being the 3-stage/3rd-order strong stability preserving scheme. The code is written in modern Fortran (i.e., Fortran 2008) and parallelization is attained through MPI for execution on distributed-memory high-performance computing systems. An h- refinement study of the isentropic Euler vortex problem is able to empirically demonstrate the capability of the FR method to achieve super-accuracy for inviscid flows. Additionally, the code is applied to the Taylor-Green vortex problem, performing numerous implicit large-eddy simulations across a range of grid resolutions and solution orders. The solution found by a pseudo-spectral code is commonly used as a reference solution to this problem, and the FR code is able to reproduce this solution using approximately the same grid resolution. Finally, an examination of the code's performance demonstrates good parallel scaling, as well as an implementation of the FR method with a computational cost/degree- of-freedom/time-step that is essentially independent of the solution order of accuracy for structured geometries.

High-Order Methods↗