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All sources NASA NTRS DOE OSTI

DOE OSTI2023

Systems and methods for generating phase diagrams for metastable material states

A system can include one or more processors configured to access at least one parameter of a material, generate a plurality of structures of the material using the at least one parameter, determine a state of each structure of the plurality of structures using the at least one parameter, determine a difference between the state of each structure of the plurality of structures and a ground state value, evaluate a convergence condition responsive to determining the difference between the state of each structure of the plurality of structures and the ground state value, and output at least one structure of the plurality of structures responsive to the convergence condition being satisfied.

Sankaranarayanan, Subramanian↗

DOE OSTI2020

Electron Paramagnetic Resonance Characteristics and Crystal Structure of a Tutton Salt Analogue: Copper-Doped Cadmium Creatininium Sulfate

Electron paramagnetic resonance and crystallographic studies on copper-doped cadmium creatininium sulfate (CdCrnS) were undertaken to study the characteristics of a copper-hexahydrate complex in an organic analogue of Tutton's salt. X-ray diffraction experiments determined the crystal structure of CdCrnS at both 100 and 298 K. CdCrnS, like Tutton salt, crystallizes in the monoclinic space group P2 1 /n. The unit cell contains two cadmium hexahydrate complexes, four creatininium ions, four sulfates, and four additional solvation waters. Both crystallography and EPR find that the doped copper replaces the cadmium in the structure. Single-crystal EPR measurements at room temperature determined the g and copper hyperfine (A Cu ) tensors (principal values: g = 2.437, 2.134, and 2.080 and A Cu = -327, -84.8, and 7.33 MHz). EPR spectra of the powder at room temperature gave g = 2.448, 2.125, and 2.085 and A Cu = -315, -75.0, and 35.0 MHz and at 110 K gave g = 2.462, 2.116, and 2.077 and A Cu = -340, -30.0, and 35.0 MHz. The room-temperature tensors are close to the "rigid lattice limit" values found in copper-doped Tutton salts but with a higher gmin and weaker A Cu x coupling than average. A small but measurable temperature dependency of the tensors indicated the presence of a dynamic Jahn-Teller (JT) effect. In addition, the EPR line width changed dramatically with temperature, which is like that found in all copper-doped Tutton crystals. Utilizing the model of Silver-Getz for the g-value variation gave an estimate for the energy difference (δ 12 = 640 cm -1 ) between the ground and next highest JT configurations. An empirical correlation appears to exist between δ 12 and g min and A Cu x for the copper hexahydrates studied in similar crystals. Finally, this suggests a relationship between the amount of unpaired spins in the copper d-orbital x lobe and the gap between wells of the adiabatic potential surface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Jacobian sparsity detection using Bloom filters

Determining Jacobian sparsity structure is an important step in the efficient computation of sparse Jacobians. We introduce a new method for determining Jacobian sparsity patterns by combining bit vector probing with Bloom filters. In conclusion, we further refine Bloom filter probing by combining it with hierarchical probing to yield a highly effective strategy for Jacobian sparsity pattern determination.

Bloom filter↗

NASA NTRS1995

Overview Of Structural Behavior and Occupant Responses from Crash Test of a Composite Airplane

As part of NASA's composite structures crash dynamics research, a general aviation aircraft with composite wing, fuselage and empennage (but with metal subfloor structure) was crash tested at the NASA Langley Research Center Impact Research Facility. The test was conducted to determine composite aircraft structural behavior for crash loading conditions and to provide a baseline for a similar aircraft test with a modified subfloor. Structural integrity and cabin volume were maintained. Lumbar loads for dummy occupants in energy absorbing seats wer substantially lower than those in standard aircraft seats; however, loads in the standard seats were much higher that those recorded under similar conditions for an all-metallic aircraft.

Jones, Lisa E.↗

DOE OSTI2026

First CLAS12 Double-Pion (Npp) Electroproduction Analysis

The N* program aims to explore strong interaction dynamics of the three-valence quark distance-dependent structure. The electroproduction and photoproduction studies provide insight into the nucleon resonance structure. One of the primary objectives of N* is to extract the electroexcitation amplitudes, which are crucial in determining the inner structure of various nucleon excitation states and their underlying degrees of freedom. Studying them on the nucleon length scale reveals also parts of the complex nature of the universe and its origin at their most fundamental level. The extraction of these amplitudes is mostly based on the single-pion, and particularly at higher invariant masses W, on the double-pion electroproduction channels, because nucleon resonance dominantly couple to them. CLAS has produced mostly all of the world data on charged double-pion electroproduction in the nucleon resonance region for photon virtualities Q2 up to 5 GeV2. The kinematic range can be extended with CLAS12, which can explore these amplitudes in the still almost unexplored range of Q2 > 5.0 GeV2. This will offer opportunities to understand the resonance structure at distances where the three-bound quark degree of freedom dominates and pave the way towards perturbative Quantum Chromodynamics (pQCD). This dissertation presents new double-pion electroproduction cross sections in the W range [1.4, 2.10] GeV and the Q2 range [2.0, 8.0] GeV2, using the Run Group A Fall-2018 dataset. This data was taken with the CLAS12 detector in Hall B at Thomas Jefferson National Laboratory (JLab) at an electron beam energy of 10.6 GeV. These cross sections are the basis for the extraction of resonance electroexcitation amplitudes using the phenomenological JLab- Moscow State University (JM) model.

Neupane, Krishna↗

DOE OSTI2021

Structure of ice confined in silica nanopores

Observed anomalous thermodynamic properties of confined water such as deviations in the melting point and freezing point motivate the determination of the structure of confined water as a function of pore size and temperature. Here, we investigate the dynamic evolution of the structure of confined ice in SBA-15 porous materials with pore diameters of 4 nm, 6 nm, and 8 nm at temperatures ranging from 183 K to 300 K using in operando Wide-Angle X-Ray Scattering (WAXS) measurements, X-Ray Partial Distribution Function (PDF) measurements, and classical Molecular Dynamics (MD) simulations. Formation of hexagonal ice structures is noted in all the three pore sizes. In silica nanopores with diameters of 4 nm, cubic ice formation is noted in addition to hexagonal ice. Longer lasting hydrogen bonds and longer residence times of the water molecules in the first coordination shell contribute to observed crystalline organization of ice in confinement. Self-diffusion coefficients of confined liquid water, predicted from classical MD simulations, are four orders of magnitude higher compared to ice formed in confinement. These experimental and simulation results provide comprehensive insights underlying the organization of confined water and ice in silica nanopores and the underlying physico-chemical interactions that contribute to the observed structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1975

The structure and evolution of Jupiter - The fluid contraction stage

The complete evolution of a contracting star of Jovian mass consisting of a convective adiabatic homogeneous fluid is determined using stellar structure methods, improved model atmosphere calculations, and substantially improved thermodynamic properties for hydrogen and hydrogen-helium fluids. The model atmospheres are calculated in the form of time-averaged vertical temperature structures, including all relevant sources of opacity and a solar energy deposition component, and the thermodynamic properties are modified to obtain better agreement with Monte Carlo results for metallic fluids. The resultant gravitationally contracting evolutionary models are found to have two phases: an early stellar phase similar to a typical low-mass pre-main-sequence body and a later phase constituting an approach to a degenerate-dwarf cooling curve. The first phase is shown to have high luminosities and internal temperatures, while the second gives excellent agreement with the observed radius and luminosity of Jupiter. Analysis indicates that the equation of state and superadiabaticity have the strongest influence on evolution over planetary time scales.

Graboske, H. C., Jr.↗

DOE OSTI2020

Retrieving functional pathways of biomolecules from single-particle snapshots

Abstract A primary reason for the intense interest in structural biology is the fact that knowledge of structure can elucidate macromolecular functions in living organisms. Sustained effort has resulted in an impressive arsenal of tools for determining the static structures. But under physiological conditions, macromolecules undergo continuous conformational changes, a subset of which are functionally important. Techniques for capturing the continuous conformational changes underlying function are essential for further progress. Here, we present chemically-detailed conformational movies of biological function, extracted data-analytically from experimental single-particle cryo-electron microscopy (cryo-EM) snapshots of ryanodine receptor type 1 (RyR1), a calcium-activated calcium channel engaged in the binding of ligands. The functional motions differ substantially from those inferred from static structures in the nature of conformationally active structural domains, the sequence and extent of conformational motions, and the way allosteric signals are transduced within and between domains. Our approach highlights the importance of combining experiment, advanced data analysis, and molecular simulations.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

Crystallographic characterization of (C 5 H 4 SiMe 3 ) 3 U(BH 4 )

New syntheses have been developed for the synthesis of (borohydrido-κ 3 H)tris[η 5 -(trimethylsilyl)cyclopentadienyl]uranium(IV), [U(BH 4 )(C 8 H 13 Si) 3 ] or Cp' 3 U(BH 4 ) (Cp' = C 5 H 4 SiMe 3 ) and its structure has been determined by single-crystal X-ray crystallography. This compound crystallized in the space group P1¯ and the structure features three η 5 -coordinated Cp' rings and a κ 3 -coordinated (BH 4 ) – ligand.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Effect of the Electric Field Strength on the Energy Resolution of Cr/CdTe/Pt Detectors

The electrical and spectrometric characteristics of the Cr/cadmium telluride (CdTe)/Pt structure with a metal-semiconductor type rectifying contact, used in X/γ-ray detectors, are investigated. For the detectors fabrication, chlorine-doped CdTe crystals with a resistivity of (3-6) × 10 9 Ω cm at 293 K were used. 137Cs spectra and their modification by applied voltage change were obtained. The reverse bias voltage corresponding to the best energy resolution of the Cr/CdTe/Pt structure is experimentally determined. The concentration of impurities N in the crystal, which determines the thickness of the space-charge region, is estimated. Finally, an energy resolution deterioration of the Cr/CdTe/Pt structure with increasing voltage is explained due to the Gunn effect.

47 OTHER INSTRUMENTATION↗

NASA NTRS1993

LUTE telescope structural design

The major objective of the Lunar Ultraviolet Transit Experiment (LUTE) Telescope Structural Design Study was to investigate the feasibility of designing an ultralightweight 1-m aperture system within optical performance requirements and mass budget constraints. This study uses the results from our previous studies on LUTE as a basis for further developing the LUTE structural architecture. After summarizing our results in Section 2, Section 3 begins with the overall logic we used to determine which telescope 'structural form' should be adopted for further analysis and weight estimates. Specific telescope component analysis showing calculated fundamental frequencies and how they compare with our derived requirements are included. 'First-order' component stress analyses to ensure telescope optical and structural component (i.e. mirrors & main bulkhead) weights are realistic are presented. Layouts of both the primary and tertiary mirrors showing dimensions that are consistent with both our weight and frequency calculations also form part of Section 3. Section 4 presents our calculated values for the predicted thermally induced primary-to-secondary mirror despace motion due to the large temperature range over which LUTE must operate. Two different telescope design approaches (one which utilizes fused quartz metering rods and one which assumes the entire telescope is fabricated from beryllium) are considered in this analysis. We bound the secondary mirror focus mechanism range (in despace) based on these two telescope configurations. In Section 5 we show our overall design of the UVTA (Ultraviolet Telescope Assembly) via an 'exploded view' of the sub-system. The 'exploded view' is annotated to help aid in the understanding of each sub-assembly. We also include a two view layout of the UVTA from which telescope and telescope component dimensions can be measured. We conclude our study with a set of recommendations not only with respect to the LUTE structural architecture but also on other topics related to the overall feasibility of the LUTE telescope sub-system.

Ruthven, Gregory↗

NASA NTRS2000

Deep Internal Structure of Mars and the Geophysical Package of Netlander

Our present understanding of the interior structure of Mars is mostly based on the interpretation of gravity and rotation data, the chemistry of the SNC (shergottites, nakhlites, chassignites) meteoroids, and a comparison with the much better-known interior structure of the Earth. However geophysical information from previous missions have been insufficient to determine the deep internal structure of the planet. Therefore the state and size of the core and the depth and type of mantle discontinuities are unknown. Most previous seismic experiments have indeed failed, either due to a launch failure (as for the Optimism seismometer onboard the small surface stations of Mars 96) or after failure on Mars (as for the Viking 1 seismometer). The remaining Viking 2 seismometer did not produce a convincing marsquake detection, basically due to too strong wind sensitivity and too low resolution in the teleseismic frequency band. After almost a decade of continuous activity and proposals, the first network mission to Mars, NetLander (NL), is expected to be launched between 2005 and 2007. One of the main scientific objectives of this four-lander network mission will be the determination of the internal structure of the planet using a geophysical package. This package will have a seismometer, a magnetometer, and a geodetic experiment, allowing a complementary approach that will yield many new constraints on the mineralogy and temperature of the mantle and core of the planet.

Lognonne, P.↗

NASA NTRS1999

Chip connectivity verification program

A method for testing electrical connectivity between conductive structures on a chip that is preferably layered with conductive and nonconductive layers. The method includes determining the layer on which each structure is located and defining the perimeter of each structure. Conductive layer connections between each of the layers are determined, and, for each structure, the points of intersection between the perimeter of that structure and the perimeter of each other structure on the chip are also determined. Finally, electrical connections between the structures are determined using the points of intersection and the conductive layer connections.

Riley, Josh↗

NASA NTRS2005

Apparatus for in-situ nondestructive measurement of Young's modulus of plate structures

A method and apparatus for determining stiffness of a plate-like structure including a monolithic or composite laminate plate entails disposing a device for generating an acoustical pulse against a surface of the plate and disposing a detecting device against the same surface spaced a known distance from the pulse-generating device, and using the pulse-generating device to emit a pulse so as to create an extensional wave in the plate. The detecting device is used to determine a time of flight of the wave over the known distance, and the wave velocity is calculated. A Young's modulus of the plate is determined by a processor based on the wave velocity. Methods and apparatus for evaluating both isotropic plates and anisotropic laminates are disclosed.

Huang, Jerry Qixin↗

NASA NTRS1973

The structure of the lunar crust at the Apollo 17 site

A seismic profiling experiment was successfully executed on the lunar surface during the Apollo 17 mission allowing a determination of the structure of the lunar crust to a depth of several kilometers. The most outstanding feature of the seismic velocity variation, in the Taurus-Littrow region, is the stepwise increase with depth. A total thickness of about 1200 meters for the infilling mare basalts at the 17 landing site is also indicated from the seismic results. The apparent velocity is high (about 4 km/sec for P waves) in the material below the basalts.

Kovach, R. L.↗

NASA NTRS1990

Finite element analysis and optimization of composite structures

Linearly elastic fiber reinforced composite discs and laminates in plane stress with variable local orientation and concentration of one or two fiber fields embedded in the matrix material, are considered. The thicknesses and the domain of the discs or laminates are assumed to be given, together with prescribed boundary conditions and in-plane loading along the edge. The problem under study consists in determining throughout the structural domain the optimum orientations and concentrations of the fiber fields in such a way as to maximize the integral stiffness of the composite disc or laminate under the seven loading. Minimization of the integral stiffness can also be performed. The optimization is performed subject to a prescribed bound on the total cost or weight of the composite that for given unit cost factors or specific weights determines the amounts of fiber and matrix materials in the structure. Examples are presented.

Thomsen, Jan↗

DOE OSTI2022

N-Glycolylneuraminic Acid Binding of Avian and Equine H7 Influenza A Viruses

Influenza A viruses (IAV) initiate infection by binding to glycans with terminal sialic acids on the cell surface. Hosts of IAV variably express two major forms of sialic acid, N-acetylneuraminic acid (NeuAc) and N-glycolylneuraminic acid (NeuGc). NeuGc is produced in most mammals, including horses and pigs, but is absent in humans, ferrets, and birds. The only known naturally occurring IAV that exclusively bind NeuGc are extinct highly pathogenic equine H7N7 viruses. We determined the crystal structure of a representative equine H7 hemagglutinin (HA) in complex with NeuGc and observed high similarity in the receptor-binding domain with an avian H7 HA. To determine the molecular basis for NeuAc and NeuGc specificity, we performed systematic mutational analyses, based on the structural insights, on two distant avian H7 HAs and an H15 HA. We found that the A135E mutation is key for binding α2,3-linked NeuGc but does not abolish NeuAc binding. The additional mutations S128T, I130V, T189A, and K193R converted the specificity from NeuAc to NeuGc. We investigated the residues at positions 128, 130, 135, 189, and 193 in a phylogenetic analysis of avian and equine H7 HAs. This analysis revealed a clear distinction between equine and avian residues. The highest variability was observed at key position 135, of which only the equine glutamic acid led to NeuGc binding. These results demonstrate that genetically distinct H7 and H15 HAs can be switched from NeuAc to NeuGc binding and vice versa after the introduction of several mutations, providing insights into the adaptation of H7 viruses to NeuGc receptors.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Structural and dynamic effects of paraoxon binding to human acetylcholinesterase by X-ray crystallography and inelastic neutron scattering

Organophosphorus (OP) compounds, including nerve agents and some pesticides, covalently bind to the catalytic serine of human acetylcholinesterase (hAChE), thereby inhibiting acetylcholine hydrolysis necessary for efficient neurotransmission. Oxime antidotes can reactivate the OP-conjugated hAChE, but reactivation efficiency can be low for pesticides, such as paraoxon (POX). Understanding structural and dynamic determinants of OP inhibition and reactivation can provide insights to design improved reactivators. Here, in this study, X-ray structures of hAChE with unaged POX, with POX and oximes MMB4 and RS170B, and with MMB4 are reported. A significant conformational distortion of the acyl loop was observed upon POX binding, being partially restored to the native conformation by oximes. Neutron vibrational spectroscopy combined with molecular dynamics simulations showed that picosecond vibrational dynamics of the acyl loop soften in the ~20–50 cm –1 frequency range. The acyl loop structural perturbations may be correlated with its picosecond vibrational dynamics to yield more comprehensive template for structure-based reactivator design.

59 BASIC BIOLOGICAL SCIENCES↗