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At least 1,783 records · Page 99

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DOE OSTI2019

Three-dimensional view of ultrafast dynamics in photoexcited bacteriorhodopsin

Bacteriorhodopsin (bR) is a light-driven proton pump. The primary photochemical event upon light absorption is isomerization of the retinal chromophore. Here we used time-resolved crystallography at an X-ray free-electron laser to follow the structural changes in multiphoton-excited bR from 250 femtoseconds to 10 picoseconds. Quantum chemistry and ultrafast spectroscopy were used to identify a sequential two-photon absorption process, leading to excitation of a tryptophan residue flanking the retinal chromophore, as a first manifestation of multiphoton effects. We resolve distinct stages in the structural dynamics of the all-trans retinal in photoexcited bR to a highly twisted 13-cis conformation. Other active site sub-picosecond rearrangements include correlated vibrational motions of the electronically excited retinal chromophore, the surrounding amino acids and water molecules as well as their hydrogen bonding network. These results show that this extended photo-active network forms an electronically and vibrationally coupled system in bR, and most likely in all retinal proteins.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

Emergent chirality in a polar meron to skyrmion phase transition

Polar skyrmions are predicted to emerge from the interplay of elastic, electrostatic and gradient energies, in contrast to the key role of the anti-symmetric Dzyalozhinskii-Moriya interaction in magnetic skyrmions. Here, we explore the reversible transition from a skyrmion state (topological charge of –1) to a two-dimensional, tetratic lattice of merons (with topological charge of –1/2) upon varying the temperature and elastic boundary conditions in [(PbTiO 3 ) 16 /(SrTiO 3 ) 16 ] 8 membranes. This topological phase transition is accompanied by a change in chirality, from zero-net chirality (in meronic phase) to net-handedness (in skyrmionic phase). We show how scanning electron diffraction provides a robust measure of the local polarization simultaneously with the strain state at sub-nm resolution, while also directly mapping the chirality of each skyrmion. Using this, we demonstrate strain as a crucial order parameter to drive isotropic-to-anisotropic structural transitions of chiral polar skyrmions to non-chiral merons, validated with X-ray reciprocal space mapping and phase-field simulations.

42 ENGINEERING↗

DOE OSTI2021

Trajectory Optimization via Unsupervised Probabilistic Learning On Manifolds

This report investigates the use of unsupervised probabilistic learning techniques for the analysis of hypersonic trajectories. The algorithm first extracts the intrinsic structure in the data via a diffusion map approach. Using the diffusion coordinates on the graph of training samples, the probabilistic framework augments the original data with samples that are statistically consistent with the original set. The augmented samples are then used to construct conditional statistics that are ultimately assembled in a path-planing algorithm. In this framework the controls are determined stage by stage during the flight to adapt to changing mission objectives in real-time. A 3DOF model was employed to generate optimal hypersonic trajectories that comprise the training datasets. The diffusion map algorithm identfied that data resides on manifolds of much lower dimensionality compared to the high-dimensional state space that describes each trajectory. In addition to the path-planing worflow we also propose an algorithm that utilizes the diffusion map coordinates along the manifold to label and possibly remove outlier samples from the training data. This algorithm can be used to both identify edge cases for further analysis as well as to remove them from the training set to create a more robust set of samples to be used for the path-planing process.

42 ENGINEERING↗

DOE OSTI2019

Unsupervised and Supervised Learning over the Energy Landscape for Protein Decoy Selection

The energy landscape that organizes microstates of a molecular system and governs the underlying molecular dynamics exposes the relationship between molecular form/structure, changes to form, and biological activity or function in the cell. However, several challenges stand in the way of leveraging energy landscapes for relating structure and structural dynamics to function. Energy landscapes are high-dimensional, multi-modal, and often overly-rugged. Deep wells or basins in them do not always correspond to stable structural states but are instead the result of inherent inaccuracies in semi-empirical molecular energy functions. Due to these challenges, energetics is typically ignored in computational approaches addressing long-standing central questions in computational biology, such as protein decoy selection. In the latter, the goal is to determine over a possibly large number of computationally-generated three-dimensional structures of a protein those structures that are biologically-active/native. In recent work, we have recast our attention on the protein energy landscape and its role in helping us to advance decoy selection. Here, we summarize some of our successes so far in this direction via unsupervised learning. More importantly, we further advance the argument that the energy landscape holds valuable information to aid and advance the state of protein decoy selection via novel machine learning methodologies that leverage supervised learning. Our focus in this article is on decoy selection for the purpose of a rigorous, quantitative evaluation of how leveraging protein energy landscapes advances an important problem in protein modeling. However, the ideas and concepts presented here are generally useful to make discoveries in studies aiming to relate molecular structure and structural dynamics to function.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1986

Heliospheric current sheet and its solar cycle variations

The three-dimensional structure of the heliospheric current sheet is constructed for Carrington rotations 1647, 1654, 1661, 1667, 1693, 1699, and 1719. These rotations are chosen from different epochs during the sunspot cycle 21, so that geometrical changes of the current sheet during a sunspot cycle can be inferred. Only for relatively simple neutral lines on the source surface, do the structures of the current sheet approximate those envisaged by Svalgaard and Wilcox (1976) and Thomas and Smith (1981).

Akasofu, Syun-Ichi↗

NASA NTRS1990

Flow separation in shock wave boundary layer interactions at hypersonic speeds

An assessment is presented for the experimental data on separated flow in shock wave turbulent boundary layer interactions at hypersonic and supersonic speeds. The data base consists mainly of two dimensional and axisymmetric interactions in compression corners or cylinder-flares, and externally generated oblique shock interactions with boundary layers over flat plates or cylindrical surfaces. The conditions leading to flow separation and the subsequent changes in the flow empirical correlations for incipient separation are reviewed. The effects of the Mach number, Reynolds number, surface cooling and the methods of detecting separation are discussed. The pertinent experimental data for the separated flow characteristics in separated turbulent boundary layer shock interaction are also presented and discussed.

Hamed, A.↗

NASA NTRS1989

Near wall flow parameters in the blade end-wall corner region

The effects of secondary end-wall corner flows on near wall flow parameters in turbomachinary are studied. Important near wall flow parameters such as the wall shear stress vector, the mean wall pressure, the wall pressure fluctuations, and the correlation of the wall pressure fluctuation with the velocity fluctuation in three-dimensional turbulent flows are first experimentally investigated. The blade end-wall corner region is simulated by mounting airfoil section of symmetric blades on both sides of the flat plate with semicircular leading edge. Observed changes in the maximum values of the wall shear stress and its location from the corner line could be associated with the streching and attenuation of the horseshoe vortex. The values of wall pressure fluctuation intensity in the blade end-wall corner region are found to be influenced by the changes of the strength of the horseshoe vortex. The correlation of the wall pressure fluctuation with the velocity fluctuation indicated higher values of correlation coefficient in the inner region as compared to the outer region of the shear layer. The values of wall pressure-velocity correlation coefficient in the blade end-wall corner region also decrease in the streamwise direction while increasing in the presence of favorable and adverse pressure gradients.

R K Bhargava↗

NASA NTRS1992

Hypersonic flow separation in shock wave boundary layer interactions

Hamed, A.↗

NASA NTRS1994

3-D simulation of high-latitude interaction regions: Comparison with Ulysses results

A three-dimensional (3-D) magnetohydrodynamic (MHD) numerical model is used to simulate the global evolution of a steady, tilted-dipole solar wind flow configuration similar to that prevalent in interplanetary space in 1993. Systematic latitudinal changes in the structure of a corotating interaction region (CIR) near 5 AU is shown to agree well with recent Ulysses observations. The abrupt disappearance of forward shocks and continued persistence of reverse shocks poleward of the latitude where Ulysses crossed the southern edge of the coronal streamer belt is explained as a natural consequence of the 3-D flow geometry.

Pizzo, V. J.↗

NASA NTRS1995

Flow-aligned jets in the magnetospheric cusp: Results from the Geospace Environment Modeling Pilot program

The extended flight of the Airborne Ionospheric Observatory during the Geospace Environment Modeling (GEM) Pilot program on January 16, 1990, allowed continuous all-sky monitoring of the two-dimensional ionospheric footprint of the northward interplanetary magnetic field (IMF) cusp in several wavelengths. Especially important in determining the locus of magnetosheath electron precipitation was the 630.0-nm red line emission. The most striking morphological change in the images was the transient appearance of zonally elongated regions of enhanced 630.0-nm emission which resembled 'rays' emanating from the centroid of the precipitation. The appearance of these rays was strongly correlated with the Y component of the IMF: when the magnitude of B(sub y) was large compared to B(sub z), the rays appeared; otherwise, the distribution was relatively unstructured. Late in the flight the field of view of the imager included the field of view of flow measurements from the European incoherent scatter radar (EISCAT). The rays visible in 630.0-nm emission exactly aligned with the position of strong flow jets observed by EISCAT. We attribute this correspondence to the requirement of quasi-neutrality; namely, the soft electrons have their largest precipitating fluxes where the bulk of the ions precipitate. The ions, in regions of strong convective flow, are spread out farther along the flow path than in regions of weaker flow. The occurrence and direction of these flow bursts are controlled by the IMF in a manner consistent with newly opened flux tubes; i.e., when absolute value of B(sub y) greater than absolute value of B(sub z), tension in the reconnected field lines produce east-west flow regions downstream of the ionospheric projection of the x line. We interpret the optical rays (flow bursts), which typically last between 5 and 15 min, as evidence of periods of enhanced dayside (or lobe) reconnection when absolute value of B(sub y) greater than absolute value of B(sub z). The length of the reconnection pulse is difficult to determine, however, since strong zonal flows would be expected to persist until the tension force in the field line has decayed, even if the duration of the enhanced reconnection was relatively short.

Weiss, L. A.↗

NASA NTRS1997

Simulation of radiation effects on three-dimensional computer optical memories

A model was developed to simulate the effects of heavy charged-particle (HCP) radiation on the information stored in three-dimensional computer optical memories. The model is based on (i) the HCP track radial dose distribution, (ii) the spatial and temporal distribution of temperature in the track, (iii) the matrix-specific radiation-induced changes that will affect the response, and (iv) the kinetics of transition of photochromic molecules from the colored to the colorless isomeric form (bit flip). It is shown that information stored in a volume of several nanometers radius around the particle's track axis may be lost. The magnitude of the effect is dependent on the particle's track structure.

Non-NASA Center↗

NASA NTRSDate not supplied

Corrugated Rollable Tubular Booms

A promising candidate for a new class of deployable composite boom is the COrrugated ROllable TUbular Boom (COROTUB), which is to be employed on future large space structures by the National Aeronautics and Space Administration (NASA). This is due to its two corrugated thin-shells forming a closed-section,which yields high bending and torsion stiffness, allowing for high dimensional stability. The corrugation geometry that dictates the boom cross-section shape is completely defined by closed-form analytical equations given a set of key input parameters available to the designer. Parametric studies changing two geometric variables are used to evaluate which parameters most influence the cross-section’s area moment of inertia and torsional constant. The number of corrugations, flattened height of the boom, and concave and convex corrugation radii are varied to study the complete boom design space. Deeper corrugations increase the local buckling loads (crimpling) of the thin-shell boom but reduce the area moment of inertia and therefore the global Euler buckling load of the compressive member,and thus a fine balance is sought. Finite element analyses of pure bending and compression load cases for 1.22 m boom specimens were carried out to study this design trade-off in detail. Based on previous work, several thin-ply composite laminates have been selected for the different shells that form the cross-section. Feasible boom designs with a maximized stiffness and load-carrying capacity will be manufactured to study their rollability and for experimental characterization. Structural characterization tests and additional numerical analyses will provide guidelines towards future corrugated boom designs and adequate boundary conditions to maximize the boom bending strength.

Deployable Booms↗

NASA NTRS2022

Clumped-Isotope Constraint on Upper-Tropospheric Cooling During the Last Glacial Maximum

Ice cores and other paleotemperature proxies, together with general circulation models, have provided information on past surface temperatures and the atmosphere's composition in different climates. Little is known, however, about past temperatures at high altitudes, which play a crucial role in Earth's radiative energy budget. Paleoclimate records at high-altitude sites are sparse, and the few that are available show poor agreement with climate model predictions. These disagreements could be due to insufficient spatial coverage, spatiotemporal biases, or model physics; new records that can mitigate or avoid these uncertainties are needed. Here, we constrain the change in upper-tropospheric temperature at the global scale during the Last Glacial Maximum (LGM) using the clumped-isotope composition of molecular oxygen trapped in polar ice cores. Aided by global three-dimensional chemical transport modeling, we exploit the intrinsic temperature sensitivity of the clumped-isotope composition of atmospheric oxygen to infer that the upper troposphere (effective mean altitude 10–11 km) was 6–9°C cooler during the LGM than during the late preindustrial Holocene. A complementary energy balance approach supports a minor or negligible steepening of atmospheric lapse rates during the LGM, which is consistent with a range of climate model simulations. Proxy-model disagreements with other high-altitude records may stem from inaccuracies in regional hydroclimate simulation, possibly related to land-atmosphere feedbacks.

clumped isotope↗

DOE OSTI2017

Characteristics of concrete reflection of {sup 235}U systems

Water reflection is considered in nuclear criticality safety evaluations because it is readily available and easily forms a close-fitting reflector around fissile material. Concrete is commonly encountered in industrial environments and can be a more effective reflector than water. A comprehensive study using 32 concrete compositions derived from an extensive literature survey was done for the three basic one-dimensional geometries used in radiation transport codes (spherical, infinite length cylindrical, and infinite extent slab) using a {sup 235}U metal/water fissile mixture. The concentration/moderation range over which criticality is possible was spanned, and the change in k{sub eff} per unit change in element atomic number density for various concrete composition elements was computed to determine the relative effect of each element on neutron multiplication. The results show that: -1) the most effective reflector is not the same for each geometry; -2) in general, for each geometry, Δk{sub eff}/ΔN has similar values for {sup 235}U concentrations >0.200 g/cm{sup 3}; and -3) for {sup 235}U concentrations < 0.200 g/cm{sup 3}, the value of Δk{sub eff}/ΔN diminishes toward zero.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2022

Experimental and Computational Heat Transfer Study of sCO2 Single Jet Impingement

The present study experimentally investigates the heat transfer capability of supercritical carbon dioxide (sCO2) single-jet impingement. The evaluated jet Reynolds number range is between 80,000 and 1,000,000, with a non-dimensional jet-to-target surface spacing of 2.8. CO2- impinging jet stagnation conditions were maintained at approximately 20 MPa and a temperature of 673 K for most experiments. The goal is to understand how changes in the aforementioned parameters influence heat transfer between the working fluid and the heated surface. Additionally, due to the elevated Reynolds numbers and difference in thermodynamic properties between air and CO2, air-derived impingement correlations may not be appropriate for CO2 impingement; these correlations will be evaluated against experimental sCO2 impingement data. At the time of this study, no sCO2 impingement data was available relevant to sCO2 power cycles. The target surface is a 1.5-inch diameter copper block centered on the 3mm jet orifice. A mica heating element bolted to the bottom of the copper block provides a uniform heat flux. Thermocouples embedded in the copper block are used to determine the surface temperature. Nusselt numbers obtained from experimental sCO2 data are compared to area-averaged Nusselt numbers from air-derived correlations. The comparisons showed that air correlations drastically underpredict the heat transfer when sCO2 is used as the working fluid. A modified sCO2 correlation using experimental data at discussed conditions is derived based on an existing air correlation.

Richardson, John↗

DOE OSTI2021

Spatial Distribution of Ultraviolet Emission from Cometary Activity at 67P/Churyumov-Gerasimenko

The Alice ultraviolet spectrograph on board the Rosetta orbiter provided the first near-nucleus ultraviolet observations of a cometary coma from arrival at comet 67P/Churyumov-Gerasimenko in 2014 August through 2016 September. The characterization of atomic and molecular emissions in the coma revealed the unexpected contribution of dissociative electron impact emission at large heliocentric distances and during some outbursts. This mechanism also proved useful for compositional analysis, and Alice observed many cases that suggested elevated levels of the supervolatile O{sub 2}, identifiable in part to their emissions resulting from dissociative electron impact. In this paper, we present the first two-dimensional UV maps constructed from Alice observations of atomic emission from 67P during an increase in cometary activity on 2015 November 7–8. Comparisons to observations of the background coma and an earlier collimated jet are used to describe possible changes to the near-nucleus coma and plasma. To verify the mapping method and place the Alice observations in context, comparisons to images derived from the MIRO and VIRTIS-H instruments are made. The spectra and maps we present show an increase in dissociative electron impact emission and an O{sub 2}/H{sub 2}O ratio of ~0.3 for the activity; these characteristics have been previously identified with cometary outbursts seen in Alice data. Further, UV maps following the increases in activity show the spatial extent and emission variation experienced by the near-nucleus coma, informing future UV observations of comets that lack the same spatial resolution.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1993

Effect of Hindlimb Unweighting on Single Soleus Fiber Maximal Shortening Velocity and ATPase Activity

This study characterizes the time course of change in single soleus muscle fiber size and function elicited by hindlimb un weighting (HU) and analyzes the extent to which varying durations of HU altered maximal velocity of shortening (V(sub o)), myofibrillar adenosinetriphosphatase (ATPase), and relative content of slow and fast myosin in individual soleus fibers. After 1, 2, or 3 weeks of HU, soleus muscle bundles were prepared and stored in skinning solution at -20 C. Single fibers were isolated and mounted between a motor arm and a transducer, and fiber force, V(sub o), and ATPase activity were measured. Fiber myosin content was determined by one-dimensional sodium dodecyl sulfate- (SDS) polyacrylamide gel electrophoresis. After 1, 2, and 3 weeks of HU, soleus fibers exhibited a progressive reduction in fiber diameter (16, 22, and 42%, respectively) and peak force (42, 48, and 7%, respectively). Peak specific tension was significantly reduced after 1 week of HU (18%) and showed no further change in 2-3 weeks of HU. During 1 and 3 wk of HU, fiber V(sub o) and ATPase showed a significant increase. By 3 week, V(sub o) had increased from 1.32 +/- 0.04 to 2.94 +/- 0.17 fiber lengths/s and fiber ATPase from 291 +/- 16 to 1064 +/- 128 micro-M min(sub -1) mm(sub -3). The percent fibers expressing fast myosin heavy chain increased from 4% to 29% by 3 week of HU, and V(sub o) and ATPase activity within a fiber were highly correlated. However, a large population of fibers after 1, 2, and 3 weeks of HU showed increases in V(sub o) and ATPase but displayed the same myosin protein profile on SDS gels as control fibers. The mechanism eliciting increased fiber V(sub o) and ATPase activity was not obvious but may have been due to increases in fast myosin that went undetected on SDS gels and/or other factors unrelated to the myosin filament.

McDonald, K. S.↗

NASA NTRS1991

Interaction dynamics of on-orbit construction

Deployment and assembly of large structures in orbit is a critical technology to the overall problem of orbital construction. The attendant large configuration changes of structures will cause significant changes in the dynamic characteristics of the entire system, and perturbation to the orbital dynamics of the spacecraft from which the structures are deployed and/or assembled. To better design structures for deployment and assembly, and to better design controlled deployment/assembly processes, accurate modeling techniques are absolutely essential. The problem of modeling the dynamics of deploying and retrieving beam-like structures from a rotating base was addressed. A methodology for discrete modeling, and a computational procedure were developed. These results give us the capability of understanding and predicting the effects on the overall satellite motion of deploying flexible appendages. This is an initial step towards a general capability of treating axially moving three-dimensional beams. The interaction dynamics of the orbiter, its flexible manipulator, and the structures to be assembled/deployed, as a prerequisite in order to simulate incremental in-space structural construction processes are investigated. Preliminary results so obtained indicate that, as the inertia properties of the flexible large space structure under construction change during the space assembly/construction process, the interaction dynamics undergo significant changes in their characteristics, thus revealing the need for a variety of control strategies throughout construction.

Park, K. C.↗