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At least 1,765 records · Page 98

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NASA NTRS1995

Molecular Sieve Bench Testing and Computer Modeling

The design of an efficient four-bed molecular sieve (4BMS) CO2 removal system for the International Space Station depends on many mission parameters, such as duration, crew size, cost of power, volume, fluid interface properties, etc. A need for space vehicle CO2 removal system models capable of accurately performing extrapolated hardware predictions is inevitable due to the change of the parameters which influences the CO2 removal system capacity. The purpose is to investigate the mathematical techniques required for a model capable of accurate extrapolated performance predictions and to obtain test data required to estimate mass transfer coefficients and verify the computer model. Models have been developed to demonstrate that the finite difference technique can be successfully applied to sorbents and conditions used in spacecraft CO2 removal systems. The nonisothermal, axially dispersed, plug flow model with linear driving force for 5X sorbent and pore diffusion for silica gel are then applied to test data. A more complex model, a non-darcian model (two dimensional), has also been developed for simulation of the test data. This model takes into account the channeling effect on column breakthrough. Four FORTRAN computer programs are presented: a two-dimensional model of flow adsorption/desorption in a packed bed; a one-dimensional model of flow adsorption/desorption in a packed bed; a model of thermal vacuum desorption; and a model of a tri-sectional packed bed with two different sorbent materials. The programs are capable of simulating up to four gas constituents for each process, which can be increased with a few minor changes.

Mohamadinejad, Habib↗

DOE OSTI2019

Quadratic to linear magnetoresistance tuning in TmB 4

The change of a material’s electrical resistance (R) in response to an external magnetic field (B) provides subtle information for the characterization of its electronic properties and has found applications in sensor and storage related technologies. In good metals, Boltzmann’s theory predicts a quadratic growth in magnetoresistance (MR) at low B, and saturation at high fields. On the other hand, a number of nonmagnetic materials with weak electronic correlation and low carrier concentration for metallicity, such as inhomogeneous conductors, semimetals, narrow gap semiconductors and topological insulators, two dimensional electron gas (2DEG) show positive, non-saturating linear magnetoresistance (LMR). However, observation of LMR in single crystals of a good metal is rare. Here we present low-temperature, angledependent magnetotransport in single crystals of the antiferromagnetic metal, TmB4. We observe large, positive and anisotropic MR(B), which can be tuned from quadratic to linear by changing the direction of the applied field. In view of the fact that isotropic, single crystalline metals with large Fermi surface (FS) are not expected to exhibit LMR, we attribute our observations to the anisotropic FS topology of TmB 4 . Furthermore, the linear MR is found to be temperature-independent, suggestive of quantum mechanical origin.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2018

The path from litter to soil: Insights into soil C cycling from long-term input manipulation and high-resolution mass spectrometry

The pathways carbon (C) takes from plant litter to soil organic matter (SOM) underlies our understanding of how soil C stocks and microbial decomposition will respond to climate change, and determining whether natural soil C sinks can be enhanced to offset potential losses. Long-term ecosystem-scale litter manipulations and innovations in the molecular characterization of SOM provide a unique opportunity to explore these dynamics. We incubated soils from a 20-year litter-input experiment for 525 days and asked how litter quantity and source (i.e., roots versus aboveground litter) affected soil C cycling, including microbial function and the size and molecular composition of C pools defined by degree of mineral association. Input exclusion led to a 30% loss of soil C, attributable largely to the non-mineral-associated C fraction, and was accompanied by declines in soil C decomposition. The absence of roots led to a shift in the microbial catabolic profile, though there was no evidence that root litter was preferentially stabilized. Carbon did not accumulate under litter addition. However, direct examination of the finest mineral fraction with Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS) revealed dramatic changes to the chemical composition of carbon. In particular, lipid content increased proportionally with input addition, and was subsequently mineralized during incubation, indicating that this apparently stable fraction is metabolically active. Moreover, non-metric dimensional scaling (NMS) showed that both litter treatments and incubation caused the molecular composition of SOM to diverge, and explained 79% of the variance in soil respiration. We conclude that the path from litter to soil is more complex than previously thought and mineral-associated SOM thought to be stable may be microbially available.

Reynolds, L L.↗

DOE OSTI2018

Evaluation of VVER Reactivity Coefficients in Normal Operating Regimes with Change of External Load

The activity coefficients of a reactor facility with VVER in normal operating regimes associated with a change of the external load are studied. The model used to evaluate the reactivity coefficients in terms of the moderator density and fuel temperature aided by the connected KORSAR/GP code is described. A three-dimensional model of the neutron kinetics and a realistic model of the main regulators are used. Calculations of the reactivity coefficients for a regime with unloading of the turbogenerator and the regime of primary regulation of the power system frequency are studied as test problems. A physical analysis of the results is performed.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2025

Quantum oscillation studies of the nodal line semimetal Ni 3 In 2 S 2-x Se x

Ternary shandite compounds with the general formula T 3 M 2 X 2 (T = Ni, Co, Rh or Pd; M = Sn, In, or Pb; and X = S or Se) have emerged as a large pool of topological semimetals. This family of compounds hosts different topological phases for various combinations of T, M and X. This paper reports the observation of quantum oscillations under the high magnetic fields in Ni 3 In 2 S 2-x Se x single crystals. Angular dependence of oscillation frequency suggests an evolution of the Fermi surface from three-dimensional to two-dimensional on Se substitution for S in Ni 3 In 2 S 2 . Here, the effective mass obtained for each composition by fitting the oscillation amplitude with the Lifshitz-Kosevich formula, shows no significant change, suggesting that the topological phase might be relatively robust against enhanced spin-orbit coupling upon Se doping in Ni 3 In 2 S 2 .

36 MATERIALS SCIENCE↗

DOE OSTI2017

Modular Self-Assembly of Protein Cage Lattices for Multistep Catalysis

The assembly of individual molecules into hierarchical structures is a promising strategy for developing three-dimensional materials with properties arising from interaction between the individual building blocks. Virus capsids are elegant examples of biomolecular nanostructures, which are themselves hierarchically assembled from a limited number of protein subunits. Here, we demonstrate the bio-inspired modular construction of materials with two levels of hierarchy: the formation of catalytically active individual virus-like particles (VLPs) through directed self-assembly of capsid subunits with enzyme encapsulation, and the assembly of these VLP building blocks into three-dimensional arrays. The structure of the assembled arrays was successfully altered from an amorphous aggregate to an ordered structure, with a face-centered cubic lattice, by modifying the exterior surface of the VLP without changing its overall morphology, to modulate interparticle interactions. The assembly behavior and resultant lattice structure was a consequence of interparticle interaction between exterior surfaces of individual particles and thus independent of the enzyme cargos encapsulated within the VLPs. These superlattice materials, composed of two populations of enzyme-packaged VLP modules, retained the coupled catalytic activity in a two-step reaction for isobutanol synthesis. As a result, this study demonstrates a significant step toward the bottom-up fabrication of functional superlattice materials using a self-assembly process across multiple length scales and exhibits properties and function that arise from the interaction between individual building blocks.

36 MATERIALS SCIENCE↗

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↗