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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 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Complex structure due to As bonding and interplay with electronic structure in superconducting BaNi 2 As 2

BaNi 2 As 2 is a superconductor chemically related to the Fe-based superconductors, with a complex and poorly understood structural phase transition. We show, based on first-principles calculations, that, in fact, there are two distinct competing structures. These structures are different from the electronic, transport, and bonding points of view but are close in energy. These arise due to complex As bonding patterns and drive distortions of the Ni layers. This is supported by photoemission experiments. This is very distinct from views of the distortion as being primarily driven by electrons at the Fermi surface as in a classical charge density wave, or by correlated electron physics associated with the Ni d electrons and the Ni d orbitals. The structural distortion, although connected with As does lead to an interplay of electronic and structural behavior including induced anisotropic electronic transport. Here, the local bonding nature of the instabilities and the competition between distortions is discussed in the context of the complex behavior observed in BaNi 2 As 2 samples.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1985

Measuring Tracking Accuracy of CCD Imagers

Tracking accuracy and resolution of charge-coupled device (CCD) imaging arrays measured by instrument originally developed for measuring performance of star-tracking telescope. Operates by projecting one or more artifical star images on surface of CCD array, moving stars in controlled patterns, and comparing star locations computed from CCD outputs with those calculated from step coordinates of micropositioner.

Stanton, R. H.↗
NASA NTRS2004

Numerical Simulation of Two-grid Ion Optics Using a 3D Code

A three-dimensional ion optics code has been developed under NASA's Project Prometheus to model two grid ion optics systems. The code computes the flow of positive ions from the discharge chamber through the ion optics and into the beam downstream of the thruster. The rate at which beam ions interact with background neutral gas to form charge exchange ions is also computed. Charge exchange ion trajectories are computed to determine where they strike the ion optics grid surfaces and to determine the extent of sputter erosion they cause. The code has been used to compute predictions of the erosion pattern and wear rate on the NSTAR ion optics system; the code predicts the shape of the eroded pattern but overestimates the initial wear rate by about 50%. An example of use of the code to estimate the NEXIS thruster accelerator grid life is also presented.

ion optics↗
NASA NTRS2011

Faraday-Active Fabry-Perot Resonator: Transmission, Reflection, and Emissivity

The propagation of light within a semiconductor Faraday-active Fabry-Perot resonator (FAFR) is investigated theoretically and experimentally. It is shown that an external magnetic field radically changes the angular and spectral characteristics of transmission, reflection and emissivity of the resonator not only for polarized, but also for unpolarized light. Suppression of interference patterns and phase inversion of the interference extrema were observed in both monochromatic and polychromatic light. The investigations were carried out for the plane-parallel plates of n-InAs in the spectral range of free charge carrier absorption. The results can be used to create new controllable optical and spectroscopic devices for investigation of Faraday-active material properties and for control of parameters of plane-parallel layers and structures.

Liptuga, Anatoliy↗
DOE OSTI2021

High-resolution x-ray radiography with Fresnel zone plates on the University of Rochester’s OMEGA Laser Systems

Experiments performed at the Laboratory for Laser Energetics with a continuous-wave (cw) x-ray source and on the OMEGA and OMEGA EP Laser Systems have utilized a Fresnel zone plate (FZP) to obtain x-ray images with a spatial resolution as small as ~1.5 μm. Such FZP images were obtained with a charge-coupled device or a framing camera at energies ranging from 4.5 keV to 6.7 keV using x-ray line emission from both the cw source and high-intensity, laser-beam–illuminated metal foils. In all cases, the resolution test results are determined from patterns and grids backlit by these sources. Here, the resolutions obtained are shown to be due to a combination of the spectral content of the x-ray sources and detector resolution limited by the magnification of the images (14× to 22×). High-speed framing cameras were used to obtain FZP images with frame times as short as ~30 ps. Double-shell implosions on OMEGA were backlit by laser-irradiated Fe foils, thus obtaining a framing-camera–limited, FZP-image resolution of ~3 μm–4 μm.

47 OTHER INSTRUMENTATION↗
DOE OSTI2012

A photoelectron spectroscopy and ab initio study of B21-: Negatively charged boron clusters continue to be planar at 21

The structures and chemical bonding of the B21- cluster have been investigated by a combined photoelectron spectroscopy and ab initio study. The photoelectron spectrum at 193 nm revealed a very high adiabatic electron binding energy of 4.38 eV for B21- and a congested spectral pattern. Extensive global minimum searches were conducted using two different methods, followed by high-level calculations of the low-lying isomers. The global minimum of B21- was found to be a quasiplanar structure with the next low-lying planar isomer only 1.9 kcal/mol higher in energy at the CCSD(T)/6-311-G* level of theory. The calculated vertical detachment energies for the two isomers were found to be in good agreement with the experimental spectrum, suggesting that they were both present experimentally and contributed to the observed spectrum. Chemical bonding analyses showed that both isomers consist of a 14-atom periphery, which is bonded by classical two-center two-electron bonds, and seven interior atoms in the planar structures. A localized two-center two-electron bond is found in the interior of the two planar isomers, in addition to delocalized multi-center σ and π bonds. The structures and the delocalized bonding of the two lowest lying isomers of B21- were found to be similar to those in the two lowest energy isomers in B19-.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Size-Dependent Onset of Nitric Acid Dissociation in Cs + ·(HNO 3 )(H 2 O) n =0–11 Clusters at 20 K

We report the water-mediated charge separation of nitric acid upon incorporation into size-selected Cs + ∙(HNO 3 )(H 2 O) n=0-11 clusters at 20 K. Dramatic spectral changes are observed in the range n=7-9 that are traced to the formation of many isomeric structures associated with intermediate transfer of the acidic proton to the water network. This transfer is complete by n=10, which exhibits much simpler vibrational band patterns consistent with those expected for a tri-coordinated hydronium ion (the Eigen motif) along with the NO stretching bands predicted for a hydrated NO 3 – anion that is directly complexed to the Cs + cation. Theoretical analysis of the n=10 spectrum indicates that the dissociated ions adopt a solvent-separated ion-pair configuration such that the Cs + and H 3 O + cations flank the NO 3 – anion in a microhydrated salt bridge. In conclusion, this charge separation motif is evidently assisted by the electrostatic stabilization of the product NO 3 – /H 3 O + ion pair by the proximal metal ion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2002

A Proposed Model for Protein Crystal Nucleation and Growth

How does one take a molecule, strongly asymmetric in both shape and charge distribution, and assemble it into a crystal? We propose a model for the nucleation and crystal growth process for tetragonal lysozyme, based upon fluorescence, light, neutron, and X-ray scattering data, size exclusion chromatography experiments, dialysis kinetics, AFM, and modeling of growth rate data, from this and other laboratories. The first species formed is postulated to be a 'head to side' dimer. Through repeating associations involving the same intermolecular interactions this grows to a 4(sub 3) helix structure, that in turn serves as the basic unit for nucleation and subsequent crystal growth. High salt attenuates surface charges while promoting hydrophobic interactions. Symmetry facilitates subsequent helix-helix self-association. Assembly stability is enhanced when a four helix structure is obtained, with each bound to two neighbors. Only two unique interactions are required. The first are those for helix formation, where the dominant interaction is the intermolecular bridging anion. The second is the anti-parallel side-by-side helix-helix interaction, guided by alternating pairs of symmetry related salt bridges along each side. At this stage all eight unique positions of the P4(sub3)2(sub 1),2(sub 1) unit cell are filled. The process is one of a) attenuating the most strongly interacting groups, such that b) the molecules begin to self-associate in defined patterns, so that c) symmetry is obtained, which d) propagates as a growing crystal. Simple and conceptually obvious in hindsight, this tells much about what we are empirically doing when we crystallize macromolecules. By adjusting the growth parameters we are empirically balancing the intermolecular interactions, preferentially attenuating the dominant strong (for lysozyme the charged groups) while strengthening the lesser strong (hydrophobic) interactions. In the general case for proteins the lack of a singularly defined association pathway may lead to formation of multiple species, i.e., amorphous precipitation. Weak interactions, such as hydrogen bonds, are promiscuous, serving to strengthen rather than define specific interactions. Participation in an interaction sequesters that surface from subsequent interactions, and we expect the strongest bonds to form first. This model, its basis, how it fits into the currently understood osmotic second virial coefficient approach to crystallization, and what it suggests will be discussed.

Pusey, Marc↗
NASA NTRS2002

Nucleation and Growth According to Lysozyme

How does one take a molecule, strongly asymmetric in both shape and charge distribution, and assemble it into a crystal? We propose a model for the nucleation and crystal growth process for tetragonal lysozyme that may be very germane to other monomeric proteins. The first species formed is postulated to be a dimer. Through repeating associations involving the same intermolecular interactions this becomes the 4(sub 3) helix, that in turn serves as the basic unit for nucleation and crystal growth. High salt attenuates surface charges while promoting hydrophobic interactions. Symmetry facilitates helix self-association. Assembly stability is enhanced when a four helix structure is obtained, with each bound to two neighbors. Only two unique interactions are required. The first are those for helix formation, where the dominant interaction is the intermolecular bridging anion. The second is the anti-parallel side-by-side helix-helix interaction, guided by alternating pairs of symmetry related salt bridges along each side. At this stage all eight unique positions of the P4(sub 3)2(sub 1)2(sub 1) unit cell are filled. From the above, the process is one of a) attenuating the most strongly interacting groups, such that b) the molecules begin to self-associate in defined patterns, so that c) symmetry is obtained, which d) propagates as a growing crystal. Simple and conceptually obvious in hindsight, this tells much about what we are empirically doing when we crystallize macromolecules. By adjusting the solution parameters we are empirically balancing the intermolecular interactions, preferentially attenuating the dominant strong (for lysozyme the charged groups) while strengthening the lesser strong (hydrophobic) interactions. Lysozyme is atypical in the breadth of its crystallization conditions; many proteins only crystallize under narrowly defined conditions, pointing to the criticality of the empirical balancing process. Lack of a singularly defined association pathway leads to formation of multiple species, i.e., amorphous precipitation. Weak interactions, such as hydrogen bonds, are promiscuous, serving to strengthen rather than define specific interactions. Participation in an interaction sequesters that surface from subsequent interactions, and we expect the strongest bonds to form first. When two molecules self associate the resulting species will have an axis of symmetry. Subsequent interactions between two associated species having equivalent interactions will also have symmetry. Only a few unique sets of interactions are required to give any of the commonly found space groups for monomeric proteins. This model and what it suggests will be discussed.

Pusey, Marc L.↗
DOE OSTI2023

Rise and fall of Mott insulating gaps in YNiO 3 paramagnets as a reflection of symmetry breaking and remaking

The YNiO 3 nickelate is a paradigm d-electron oxide that manifests the intriguing temperature-mediated sequence of three phases transitions from (i) magnetically ordered insulator to (ii) paramagnetic (PM) insulator and then to (iii) PM metal. Such phenomena raised the question of the nature of the association of magnetism and structural symmetry breaking with the appearance in (i) and (ii) and disappearance in (iii) of insulating band gaps. It is demonstrated here that first-principles mean-field–like density-functional theory (DFT), driven by molecular dynamics temperature evolution, can describe not only the origin of the magnetically long-range ordered insulating phase (i), but also the creation of an insulating paramagnet (ii) that lacks spin- long-range order, and of a metallic paramagnet (iii) as temperature rises. This approach provides the patterns of structural and magnetic symmetry breaking at different temperatures, in parallel with band gaps obtained when the evolving geometries are used as input to DFT electronic band-structure calculations. This disentangles the complex interplay among spin, charge, and orbital degrees of freedom. Analysis shows that the success in describing the rise and fall of the insulating band gaps along the phase transition sequence is enabled by allowing sufficient flexibility in describing diverse local structural and magnetic motifs as input to DFT. This entails the use of sufficiently large supercells that allow expressing structural disproportionation of octahedra, as well as a description of PM phases as a distribution of local magnetic moments (rather than using a single averaged moment). It appears that the historic dismissal of mean-field–like DFT as being unable to describe such Mott-like transitions was premature, as it was based on consideration of averaged crystallographic unit cells, a description that washes out local symmetry-breaking motifs. The magnetically ordered insulating YNiO 3 phase (i) and the PM insulating phase (ii) result in DFT from allowing symmetry breaking, evident already by considering the athermal internal energy. In contrast, the PM metallic phase (iii) is formed thermally by smearing out thus weakening symmetry breaking. Analysis of snapshots of the different forms of structural vs magnetic symmetry breaking shows that only the loss of the polymorphous distribution of magnetic moments existing in (ii) causes the fall of the band gap, resulting in the metallic state in (iii). Finally, the interesting conclusion is that such a description of the rise [in phases (i) and (ii)] and fall [in phase (iii)] of the insulating gap does not rely on the traditional Mott-like strong correlation understanding, but on breaking and remaking of magnetic and structural symmetries reflected in energy lowering.

36 MATERIALS SCIENCE↗
NASA NTRS2012

The Extended Pulsar Magnetosphere

We present the structure of the 3D ideal MHD pulsar magnetosphere to a radius ten times that of the light cylinder, a distance about an order of magnitude larger than any previous such numerical treatment. Its overall structure exhibits a stable, smooth, well-defined undulating current sheet which approaches the kinematic split monopole solution of Bogovalov 1999 only after a careful introduction of diffusivity even in the highest resolution simulations. It also exhibits an intriguing spiral region at the crossing of two zero charge surfaces on the current sheet, which shows a destabilizing behavior more prominent in higher resolution simulations. We discuss the possibility that this region is physically (and not numerically) unstable. Finally, we present the spiral pulsar antenna radiation pattern.

Constantinos, Kalapotharakos↗
NASA NTRS2015

The CheMin XRD on the Mars Science Laboratory Rover Curiosity: Construction, Operation, and Quantitative Mineralogical Results from the Surface of Mars

The Mars Science Laboratory mission was launched from Cape Canaveral, Florida on Nov. 26, 2011 and landed in Gale crater, Mars on Aug. 6, 2012. MSL's mission is to identify and characterize ancient "habitable" environments on Mars. MSL's precision landing system placed the Curiosity rover within 2 km of the center of its 20 X 6 km landing ellipse, next to Gale's central mound, a 5,000 meter high pile of laminated sediment which may contain 1 billion years of Mars history. Curiosity carries with it a full suite of analytical instruments, including the CheMin X-ray diffractometer, the first XRD flown in space. CheMin is essentially a transmission X-ray pinhole camera. A fine-focus Co source and collimator transmits a 50μm beam through a powdered sample held between X-ray transparent plastic windows. The sample holder is shaken by a piezoelectric actuator such that the powder flows like a liquid, each grain passing in random orientation through the beam over time. Forward-diffracted and fluoresced X-ray photons from the sample are detected by an X-ray sensitive Charge Coupled Device (CCD) operated in single photon counting mode. When operated in this way, both the x,y position and the energy of each photon are detected. The resulting energy-selected Co Kalpha Debye-Scherrer pattern is used to determine the identities and amounts of minerals present via Rietveld refinement, and a histogram of all X-ray events constitutes an X-ray fluorescence analysis of the sample.The key role that definitive mineralogy plays in understanding the Martian surface is a consequence of the fact that minerals are thermodynamic phases, having known and specific ranges of temperature, pressure and composition within which they are stable. More than simple compositional analysis, definitive mineralogical analysis can provide information about pressure/temperature conditions of formation, past climate, water activity and the like. Definitive mineralogical analyses are necessary to establish the origin or provenance of a sample. The search for evidence of extant or extinct life on Mars will initially be a search for evidence of present or past conditions supportive of life (e.g., evidence of water), not for life itself.Results of the first 1,000 sols (Mars days) will be discussed, including the discovery of the first habitable environment on Mars.

CheMin↗
DOE OSTI2015

Sol–gel synthesis, structure and luminescence properties of Ba{sub 2}ZnMoO{sub 6}:Eu{sup 3+} phosphors

Graphical abstract: The phosphor powders of Ba{sub 2}ZnMoO{sub 6}:Eu{sup 3+} were prepared by sol–gel method. The dependence of luminescence intensity on the Eu{sup 3+} concentration was investigated. - Highlights: • We synthesize Ba{sub 2}ZnMoO{sub 6}:Eu{sup 3+} phosphors by the sol–gel method. • The effect of temperature on the crystallinity and morphology is investigated. • The phosphor presents an intense CT band in near UV range (370–410 nm). • The concentration quenching mechanism is the exchange interaction. - Abstract: Double-perovskite Ba{sub 2}Zn{sub 1−x}MoO{sub 6}:xEu{sup 3+} (x = 0, 0.02, 0.04, 0.06, 0.08, 0.1) orange–red emitting phosphors were synthesized by using the sol–gel method. The crystalline structure and photoluminescence properties of the phosphors were investigated. The X-ray diffraction (XRD) patterns indicate that the structure of matrix Ba{sub 2}ZnMoO{sub 6} is cubic double-perovskite with space group Fm-3m. The Ba{sub 2}ZnMoO{sub 6}:Eu{sup 3+} phosphors present an intense broad charge transfer (CT) band absorption in near UV range (370–410 nm), which attributes to the charge transfer state of MoO{sub 6}, and performs orange–red emission of Eu{sup 3+} ({sup 5}D{sub 0} → {sup 7}F{sub 1} transition) at around 596 nm. A low concentration quenching occurs in Ba{sub 2}ZnMoO{sub 6}:Eu{sup 3+} and the optimal doping concentration is about 6 mol%. The Ba{sub 2}ZnMoO{sub 6}:Eu{sup 3+} phosphors are considered to be a promising orange–red emitting phosphor for near ultraviolet GaN-based white light emitting diode.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Halogenation-Dependent Effects of the Chlorosulfolipids of Ochromonas danica on Lipid Bilayers

The chlorosulfolipids are amphiphilic natural products with stereochemically complex patterns of chlorination and sulfation. Despite their role in toxic shellfish poisoning, potential pharmacological activities, and unknown biological roles, they remain understudied due to the difficulties in purifying them from natural sources. The structure of these molecules, with a charged sulfate group in the middle of the hydrophobic chain, appears incompatible with the conventional lipid bilayer structure. Questions about chlorosulfolipids remain unanswered partly due to the unavailability of structural analogues with which to conduct structure–function studies. Here, we approach this problem by combining enantioselective total synthesis and membrane biophysics. Using a combination of Langmuir pressure–area isotherms of lipid monolayers, fluorescence imaging of vesicles, mass spectrometry imaging, natural product isolation, small-angle X-ray scattering, and cryogenic electron microscopy, we show that danicalipin A (1) likely inserts into lipid bilayers in the headgroup region and alters their structure and phase behavior. Specifically, danicalipin A (1) thins the bilayer and fluidizes it, allowing even saturated lipid to form fluid bilayers. Lipid monolayers show similar fluidizing upon insertion of danicalipin A (1). Furthermore, we show that the halogenation of the molecule is critical for its membrane activity, likely due to sterically controlled conformational changes. Synthetic unchlorinated and monochlorinated analogues do not thin and fluidize lipid bilayers to the same extent as the natural product. Overall, this study sheds light on how amphiphilic small molecules interact with lipid bilayers and the importance of stereochemistry and halogenation for this interaction.

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

Multifunctionalities driven by ferroic domains

Considerable attention has been paid to ferroic systems in pursuit of advanced applications in past decades. Most recently, the emergence and development of multiferroics, which exhibit the coexistence of different ferroic natures, has offered a new route to create functionalities in the system. In this manuscript, we step from domain engineering to explore a roadmap for discovering intriguing phenomena and multifunctionalities driven by periodic domain patters. As-grown periodic domains, offering exotic order parameters, periodic local perturbations and the capability of tailoring local spin, charge, orbital and lattice degrees of freedom, are introduced as modeling templates for fundamental studies and novel applications. We discuss related significant findings on ferroic domain, nanoscopic domain walls, and conjunct heterostructures based on the well-organized domain patterns, and end with future prospects and challenges in the field.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Stacking fault induced tunnel barrier in platelet graphite nanofiber

A correlation study using image inspection and electrical characterization of platelet graphite nanofiber devices is conducted. Close transmission electron microscopy and diffraction pattern inspection reveal layers with inflection angles appearing in otherwise perfectly stacked graphene platelets, separating nanofibers into two domains. Electrical measurement gives a stability diagram consisting of alternating small-large Coulomb blockade diamonds, suggesting that there are two charging islands coupled together through a tunnel junction. Based on these two findings, we propose that a stacking fault can behave as a tunnel barrier for conducting electrons and is responsible for the observed double-island single electron transistor characteristics.

77 NANOSCIENCE AND NANOTECHNOLOGY↗