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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 NTRS2001

Spatial orientation and balance control changes induced by altered gravitoinertial force vectors

To better understand the mechanisms of human adaptation to rotating environments, we exposed 19 healthy subjects and 8 vestibular-deficient subjects ("abnormal"; four bilateral and four unilateral lesions) to an interaural centripetal acceleration of 1 g (resultant 45 degrees roll-tilt of 1.4 g) on a 0.8-m-radius centrifuge for periods of 90 min. The subjects sat upright (body z-axis parallel to centrifuge rotation axis) in the dark with head stationary, except during 4 min of every 10 min, when they performed head saccades toward visual targets switched on at 3- to 5-s intervals at random locations (within +/- 30 degrees) in the earth-horizontal plane. Eight of the normal subjects also performed the head saccade protocol in a stationary chair adjusted to a static roll-tilt angle of 45 degrees for 90 min (reproducing the change in orientation but not the magnitude of the gravitoinertial force on the centrifuge). Eye movements, including voluntary saccades directed along perceived earth- and head-referenced planes, were recorded before, during, and immediately after centrifugation. Postural center of pressure (COP) and multisegment body kinematics were also gathered before and within 10 min after centrifugation. Normal subjects overestimated roll-tilt during centrifugation and revealed errors in perception of head-vertical provided by directed saccades. Errors in this perceptual response tended to increase with time and became significant after approximately 30 min. Motion-sickness symptoms caused approximately 25% of normal subjects to limit their head movements during centrifugation and led three normal subjects to stop the test early. Immediately after centrifugation, subjects reported feeling tilted 10 degrees in the opposite direction, which was in agreement with the direction of their earth-referenced directed saccades. Postural COP, segmental body motion amplitude, and hip-sway frequency increased significantly after centrifugation. These postural effects were short-lived, however, with a recovery time of several postural test trials (minutes). There were also asymmetries in the direction of postcentrifugation COP and head tilt which depended on the subject's orientation during the centrifugation adaptation period (left ear or right ear out). The amount of total head movements during centrifugation correlated poorly or inversely with postcentrifugation postural stability, and the most unstable subject made no head movements. There was no decrease in postural stability after static tilt, although these subjects also reported a perceived tilt briefly after return to upright, and they also had COP asymmetries. Abnormal subjects underestimated roll-tilt during centrifugation, and their directed saccades revealed permanent spatial distortions. Bilateral abnormal subjects started out with poor postural control, but showed no postural decrements after centrifugation, while unilateral abnormal subjects had varying degrees of postural decrement, both in their everyday function and as a result of experiencing the centrifugation. In addition, three unilateral, abnormal subjects, who rode twice in opposite orientations, revealed a consistent orthogonal pattern of COP offsets after centrifugation. These results suggest that both orientation and magnitude of the gravitoinertial vector are used by the central nervous system for calibration of multiple orientation systems. A change in the background gravitoinertial force (otolith input) can rapidly initiate postural and perceptual adaptation in several sensorimotor systems, independent of a structured visual surround.

Clinical Trial↗
DOE OSTI2026

An Algorithm for Atom-Centered Lossy Compression of the Atomic Orbital Basis in Density Functional Theory Calculations

Large atomic-orbital (AO) basis sets of at least triple and preferably quadruple-ζ (QZ) size are required to adequately converge Kohn–Sham density functional theory (DFT) calculations toward the complete basis set limit. However, incrementing the cardinal number by one nearly doubles the AO basis dimension, and the computational cost scales as the cube of the AO dimension, so this is very computationally demanding. Here, in this work, we develop and test a threshold-based natural atomic orbital (NAO) scheme in which ϵ-NAOs are obtained as eigenfunctions of atomic blocks of the density matrix in a one-center orthogonalized representation. This enables compression of the AO basis that is optimal for a given threshold, 10 –ϵ , by discarding NAOs with occupation numbers below that threshold. Extensive pilot test calculations using the Hartree–Fock functional and taking the converged density matrix as input suggest that a threshold of 10 –5 can yield a compression factor (ratio of AO to compressed ϵ-NAO dimension) between 2.5 and 4.5 for the QZ pc-3 basis. The errors in relative energies are typically less than 0.1 kcal/mol when the compressed basis is used instead of the uncompressed basis. Between 10 and 100 times smaller errors (i.e., usually less than 0.01 kcal/mol) can be obtained with a threshold 10 –7 , while the compression factor is typically between 2 and 2.5.

basis sets↗
DOE OSTI2014

Controlling ion fluxes during reactive sputter-deposition of SnO{sub 2}:F

Magnetron sputtering of fluorine-doped tin oxide (FTO) is a scalable deposition method for large-area transparent conducting films used in fenestration, photovoltaics, and other applications. The electrical conductivity of sputtered FTO is, however, lower than that of spray-pyrolized FTO because of the ion damage induced by high energy ions leading to a reduction of the crystal quality in sputtered FTO films. In this study, various ion species present during the reactive sputtering of a metallic tin target in a mixed Ar/O{sub 2}/CF{sub 4} atmosphere are systematically characterized by energy and mass spectrometry, and possible ways of controlling the ion fluxes are explored. Ion energy distribution functions (IEDFs) of the negative ions F{sup −} and O{sup −} exhibit large peaks at an energy corresponding to the full target voltage. Although the applied partial pressure of CF{sub 4} is about 1/30 than that of O{sub 2}, the obtained IEDFs of F{sup −} and O{sup −} have comparable peak height, which can be attributed to a higher electronegativity of F. The IEDFs of positively charged O{sup +}, O{sub 2}{sup +}, Ar{sup +}, and Sn{sup +} species have their peaks around 2–8 eV. To control ion fluxes a solenoid or permanent magnets were placed between the target and the mass spectrometer. The flux of positive ions could be varied by several orders of magnitude as a function of the applied current through the solenoid, whereas the high-energy (>100 eV) negative F{sup −} and O{sup −} ions were not notably deflected. By using permanent magnets with the B-field orthogonal to the ion trajectory, the flux of O{sup −} ions could be decreased by two orders and the exposure to the high-energy F{sup −} ions was completely suppressed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Squeezed states and Hermite polynomials in a complex variable

Following the lines of the recent paper of J.-P. Gazeau and F. H. Szafraniec [J. Phys. A: Math. Theor. 44, 495201 (2011)], we construct here three types of coherent states, related to the Hermite polynomials in a complex variable which are orthogonal with respect to a non-rotationally invariant measure. We investigate relations between these coherent states and obtain the relationship between them and the squeezed states of quantum optics. We also obtain a second realization of the canonical coherent states in the Bargmann space of analytic functions, in terms of a squeezed basis. All this is done in the flavor of the classical approach of V. Bargmann [Commun. Pure Appl. Math. 14, 187 (1961)].

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Linear dichroism of DNA: Characterization of the orientation distribution function caused by hydrodynamic shear

Linear dichroism provides information on the orientation of chromophores part of, or bound to, an orientable molecule such as DNA. For molecular alignment induced by hydrodynamic shear, the principal axes orthogonal to the direction of alignment are not equivalent. Thus, the magnitude of the flow-induced change in absorption for light polarized parallel to the direction of flow can be more than a factor of two greater than the corresponding change for light polarized perpendicular to both that direction and the shear axis. The ratio of the two flow-induced changes in absorption, the dichroic increment ratio, is characterized using the orthogonal orientation model, which assumes that each absorbing unit is aligned parallel to one of the principal axes of the apparatus. The absorption of the alienable molecules is characterized by components parallel and perpendicular to the orientable axis of the molecule. The dichroic increment ratio indicates that for the alignment of DNA in rectangular flow cells, average alignment is not uniaxial, but for higher shear, as produced in a Couette cell, it can be. The results from the simple model are identical to tensor models for typical experimental configuration. Approaches for measuring the dichroic increment ratio with modern dichrometers are further discussed.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Three-dimensional structure-guided evolution of a ribosome with tethered subunits

We report RNA-based macromolecular machines, such as the ribosome, have functional parts reliant on structural interactions spanning sequence-distant regions. These features limit evolutionary exploration of mutant libraries and confound three-dimensional structure-guided design. To address these challenges, we describe Evolink (evolution and linkage), a method that enables high-throughput evolution of sequence-distant regions in large macromolecular machines, and library design guided by computational RNA modeling to enable exploration of structurally stable designs. Using Evolink, we evolved a tethered ribosome with a 58% increased activity in orthogonal protein translation and a 97% improvement in doubling times in SQ171 cells compared to a previously developed tethered ribosome, and reveal new permissible sequences in a pair of ribosomal helices with previously explored biological function. The Evolink approach may enable enhanced engineering of macromolecular machines for new and improved functions for synthetic biology.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Optimized coordinates in vibrational coupled cluster calculations

The use of variationally optimized coordinates, which minimize the vibrational self-consistent field (VSCF) ground state energy with respect to orthogonal transformations of the coordinates, has recently been shown to improve the convergence of vibrational configuration interaction (VCI) towards the exact full VCI [K. Yagi, M. Keçeli, and S. Hirata, J. Chem. Phys. 137, 204118 (2012)]. The present paper proposes an incorporation of optimized coordinates into the vibrational coupled cluster (VCC), which has in the past been shown to outperform VCI in approximate calculations where similar restricted state spaces are employed in VCI and VCC. An embarrassingly parallel algorithm for variational optimization of coordinates for VSCF is implemented and the resulting coordinates and potentials are introduced into a VCC program. The performance of VCC in optimized coordinates (denoted oc-VCC) is examined through pilot applications to water, formaldehyde, and a series of water clusters (dimer, trimer, and hexamer) by comparing the calculated vibrational energy levels with those of the conventional VCC in normal coordinates and VCI in optimized coordinates. For water clusters, in particular, oc-VCC is found to gain orders of magnitude improvement in the accuracy, exemplifying that the combination of optimized coordinates localized to each monomer with the size-extensive VCC wave function provides a supreme description of systems consisting of weakly interacting sub-systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

The adaptive mesh method based on HOC difference scheme for convection diffusion equations with boundary layers

In this paper, an adaptive mesh method is proposed to generate orthogonal nonuniform mesh for 2D rectangular computational domain. The algorithm adopts the dimension split idea which redistribute the mesh on each direction sequently. This approach efficiently decreases the difficultly of algorithm and enables the adapted mesh to be orthogonal. The adaptive mesh method can redistribute the mesh based on the solution without specifying the location of the boundary layer or the grid distribution function to generate the nonuniform mesh in advance. To verify the effectiveness and robustness of the algorithm, the presented method combined with the HOC difference scheme on nonuniform grid is used to solve the 1D and 2D convection diffusion problems with boundary layers. Besides, the multigrid method is used to accelerate the iterative convergence speed. The numerical solutions of adaptive mesh is more flexible than uniform or nonuniform grids methods if the location of the boundary layers is unknown in advance.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

SO(N) restricted Schur polynomials

We focus on the 1/4-BPS sector of free super Yang-Mills theory with an SO(N) gauge group. This theory has an AdS/CFT (an equivalence between a conformal field theory in d-1 dimensions and type II string theory defined on an AdS space in d-dimensions) dual in the form of type IIB string theory with AdS{sub 5}×RP{sup 5} geometry. With the aim of studying excited giant graviton dynamics, we construct an orthogonal basis for this sector of the gauge theory in this work. First, we demonstrate that the counting of states, as given by the partition function, and the counting of restricted Schur polynomials match by restricting to a particular class of Young diagram labels. We then give an explicit construction of these gauge invariant operators and evaluate their two-point function exactly. This paves the way to studying the spectral problem of these operators and their D-brane duals.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Angle-resolved photoemission spectroscopy study of the Möbius Kondo insulator candidate CeRhSb

The electronic structure of a Möbius Kondo insulator candidate of CeRhSb has been investigated by employing angle-resolved photoemission spectroscopy, density functional theory (DFT) band calculations, and dynamical mean-field theory (DMFT) band calculations. Fermi surfaces (FSs) and band structures are successfully measured for three orthogonal crystallographic directions. A sharp Ce 4f peak is observed at the Fermi level (E F ), and its temperature (T) evolution agrees with that of the Ce 4f Kondo resonance. The metallic FSs are obtained for all three different (100), (010), and (001) planes. The Ce 4f FSs are described properly by the unfolded DFT calculations considering the reduced Ce-only unit cell. The T dependence of Ce 4f states as well as the dispersive coherent Ce 4f bands are described well by the DMFT calculations and reveal the anisotropic c - f hybridization. The photon energy dependence of the Fermi-edge states in CeRhSb reveals the three-dimensional character, consistent with the bulk states dispersing to E F over a larger energy scale rather than the predicted Möbius topological surface states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1985

A Concept for a Mobile Remote Manipulator System

A conceptual design for a Mobile Remote Manipulator System (MRMS) is presented. This concept does not require continuous rails for mobility (only guide pins at truss hardpoints) and is very compact, being only one bay square. The MRMS proposed is highly maneuverable and is able to move in any direction along the orthogonal guide pin array under complete control at all times. The proposed concept would greatly enhance the safety and operational capabilities of astronauts performing EVA functions such as structural assembly, payload transport and attachment, space station maintenance, repair or modification, and future spacecraft construction or servicing. The MRMS drive system conceptual design presented is a reasonably simple mechanical device which can be designed to exhibit high reliability. Developmentally, all components of the proposed MRMS either exist or are considered to be completely state of the art designs requiring minimal development, features which should enhance reliability and minimize costs.

Mikulus, M. M., Jr.↗
NASA NTRS2009

Updating the Finite Element Model of the Aerostructures Test Wing using Ground Vibration Test Data

Improved and/or accelerated decision making is a crucial step during flutter certification processes. Unfortunately, most finite element structural dynamics models have uncertainties associated with model validity. Tuning the finite element model using measured data to minimize the model uncertainties is a challenging task in the area of structural dynamics. The model tuning process requires not only satisfactory correlations between analytical and experimental results, but also the retention of the mass and stiffness properties of the structures. Minimizing the difference between analytical and experimental results is a type of optimization problem. By utilizing the multidisciplinary design, analysis, and optimization (MDAO) tool in order to optimize the objective function and constraints; the mass properties, the natural frequencies, and the mode shapes can be matched to the target data to retain the mass matrix orthogonality. This approach has been applied to minimize the model uncertainties for the structural dynamics model of the Aerostructures Test Wing (ATW), which was designed and tested at the National Aeronautics and Space Administration (NASA) Dryden Flight Research Center (DFRC) (Edwards, California). This study has shown that natural frequencies and corresponding mode shapes from the updated finite element model have excellent agreement with corresponding measured data.

Lung, Shun-fat↗
NASA NTRS2009

Updating the Finite Element Model of the Aerostructures Test Wing Using Ground Vibration Test Data

Improved and/or accelerated decision making is a crucial step during flutter certification processes. Unfortunately, most finite element structural dynamics models have uncertainties associated with model validity. Tuning the finite element model using measured data to minimize the model uncertainties is a challenging task in the area of structural dynamics. The model tuning process requires not only satisfactory correlations between analytical and experimental results, but also the retention of the mass and stiffness properties of the structures. Minimizing the difference between analytical and experimental results is a type of optimization problem. By utilizing the multidisciplinary design, analysis, and optimization (MDAO) tool in order to optimize the objective function and constraints; the mass properties, the natural frequencies, and the mode shapes can be matched to the target data to retain the mass matrix orthogonality. This approach has been applied to minimize the model uncertainties for the structural dynamics model of the aerostructures test wing (ATW), which was designed and tested at the National Aeronautics and Space Administration Dryden Flight Research Center (Edwards, California). This study has shown that natural frequencies and corresponding mode shapes from the updated finite element model have excellent agreement with corresponding measured data.

Lung, Shun-Fat↗
NASA NTRS2019

High-Speed Schlieren Analysis of Retropropulsion Jet in Mach 10 Flow

High-speed schlieren imaging of a 5-in.-diam, 70° sphere-cone model with a single centerline 15° half-angle nozzle was performed in a Mach 10 flow. Image sequences captured at 100 kHz were obtained with the nozzle plugged (fully blunted model), no nozzle flow, and with nozzle flow over a range of supply pressures. The freestream unit Reynolds number was kept constant for all runs at3.38×106m−1. Time-average information pertaining to the location, width, and stand-off distance of the bow shock, interface, terminal shock, and triple point as a function of jet pressure ratio are presented based on analysis of covariance images from each run. Measurement of jet plume boundary shape as a function of jet pressure ratio is also presented. Analyses of frequency content associated with the jet structure are shown, as are results of the proper orthogonal decomposition of these data. For all runs with nozzle flow, a dominant fundamental frequency of 2 kHz was observed. Finally, a discussion of bow shock unsteadiness resulting from interaction with freestream disturbances for the blunted and no nozzle flow is provided, as is a discussion on the formation of weak waves emanating from the bow shock resulting from this interaction.

Brett F Bathel↗
DOE OSTI2021

Orthogonal Degron System for Controlled Protein Degradation in Cyanobacteria

Synechococcus elongatus PCC 7942 is a model cyanobacterium for study of the circadian clock, photosynthesis, and bioproduction of chemicals, yet nearly 40% of its gene identities and functions remain unknown, in part due to limitations of the existing genetic toolkit. While classical techniques for the study of genes (e.g., deletion or mutagenesis) can yield valuable information about the absence of a gene and its associated protein, there are limits to these approaches, particularly in the study of essential genes. In this research, we developed a tool for inducible degradation of target proteins in S. elongatus by adapting a method using degron tags from the Mesoplasma florum transfer-messenger RNA (tmRNA) system. We observed that M. florum lon protease can rapidly degrade exogenous and native proteins tagged with the cognate sequence within hours of induction. We used this system to inducibly degrade the essential cell division factor, FtsZ, as well as shell protein components of the carboxysome. Our results have implications for carboxysome biogenesis and the rate of carboxysome turnover during cell growth. Lon protease control of proteins offers an alternative approach for the study of essential proteins and protein dynamics in cyanobacteria.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

Consistency relation and non-Gaussianity in a Galileon inflation

We study a particular Galileon inflation in the light of Planck2015 observational data in order to constraint the model parameter space. We study the spectrum of the primordial modes of the density perturbations by expanding the action up to the second order in perturbations. Then we pursue by expanding the action up to the third order and find the three point correlation functions to find the amplitude of the non-Gaussianity of the primordial perturbations in this setup. We study the amplitude of the non-Gaussianity both in equilateral and orthogonal configurations and test the model with recent observational data. Our analysis shows that for some ranges of the non-minimal coupling parameter, the model is consistent with observation and it is also possible to have large non-Gaussianity which would be observable by future improvements in experiments. Moreover, we obtain the tilt of the tensor power spectrum and test the standard inflationary consistency relation ( r = −8 n {sub T} ) against the latest bounds from the Planck2015 dataset. We find a slight deviation from the standard consistency relation in this setup. Nevertheless, such a deviation seems not to be sufficiently remarkable to be detected confidently.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB)

The computational bottleneck of the extremely fast simplified Tamm-Dancoff approximated (sTDA) time-dependent density functional theory procedure [S. Grimme, J. Chem. Phys. 138, 244104 (2013)] for the computation of electronic spectra for large systems is the determination of the ground state Kohn-Sham orbitals and eigenvalues. This limits such treatments to single structures with a few hundred atoms and hence, e.g., sampling along molecular dynamics trajectories for flexible systems or the calculation of chromophore aggregates is often not possible. The aim of this work is to solve this problem by a specifically designed semi-empirical tight binding (TB) procedure similar to the well established self-consistent-charge density functional TB scheme. The new special purpose method provides orbitals and orbital energies of hybrid density functional character for a subsequent and basically unmodified sTDA procedure. Compared to many previous semi-empirical excited state methods, an advantage of the ansatz is that a general eigenvalue problem in a non-orthogonal, extended atomic orbital basis is solved and therefore correct occupied/virtual orbital energy splittings as well as Rydberg levels are obtained. A key idea for the success of the new model is that the determination of atomic charges (describing an effective electron-electron interaction) and the one-particle spectrum is decoupled and treated by two differently parametrized Hamiltonians/basis sets. The three-diagonalization-step composite procedure can routinely compute broad range electronic spectra (0-8 eV) within minutes of computation time for systems composed of 500-1000 atoms with an accuracy typical of standard time-dependent density functional theory (0.3-0.5 eV average error). An easily extendable parametrization based on coupled-cluster and density functional computed reference data for the elements H–Zn including transition metals is described. The accuracy of the method termed sTDA-xTB is first benchmarked for vertical excitation energies of open- and closed-shell systems in comparison to other semi-empirical methods and applied to exemplary problems in electronic spectroscopy. As side products of the development, a robust and efficient valence electron TB method for the accurate determination of atomic charges as well as a more accurate calculation scheme of dipole rotatory strengths within the Tamm-Dancoff approximation is proposed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Polarization‐Engineered Near‐Field Generation Using a Hybrid Tip–Antenna System

Precise control of light polarization at the nanoscale is critical for accessing chiral optical responses and manipulating spin–photon interactions in advanced materials. Yet, conventional scattering-type near-field probes predominantly generate out-of-plane linear polarization and offer little control over phase or polarization state. Here, in this study, we introduce a polarization-engineered near-field methodology based on a combined metallic tip and planar dipole nanoantenna system. Using full-wave electromagnetic simulations, we show that the tip acts as a vertically oriented plasmonic resonator, while the antenna supports an in-plane dipolar mode. By tuning the tip–antenna geometry and tip height, the two orthogonal field components attain comparable amplitudes and a controllable ∼90° phase offset, producing circularly polarized nano-light in the antenna gap. The proposed system effectively functions as a nanoscale quarter-wave plate, converting linearly polarized illumination into circularly polarized hotspots without external polarization optics. This method establishes an experimentally accessible route toward polarization-programmable near-field nanoscopy, enabling chiral spectroscopy, selective excitation of spin/valley degrees of freedom, and quantum optical investigations at the nanoscale.

36 MATERIALS SCIENCE↗