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Results for “coordination structure”

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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
NASA NTRS2003

Synthesis,and structural characterization of [(CH3(C5H4N))Ga(SCH2(CO)O)]-[(4-MepyH)]+, a novel Ga(III) five coordinate complex.

The synthesis and structural characterization of a novel ionic Ga(III) five coordinate complex [{CH3(C5H4N)}Ga(SCH2(CO)O)2]-[(4-MepyH)]+, (4-Mepy = CH3(C5H5N)) from the reaction between Ga2Cl4 with sodium mercapto-acetic acid in 4-methylpyridine is described. Under basic reaction conditions the mercapto ligand is found to behave as a 2e- bidentate ligand. Single crystal X-ray diffraction studies show the complex to have a distorted square pyramidal geometry with the [(-SCH2(CO)CO-)] ligands in a trans conformation. The compound crystallizes in the P2(sub 1)/c (No. 14) space group with a = 7.7413(6) A, b = 16.744(2) A, c = 14.459(2) A, V = 1987.1(6) A(sup 3), R(F) = 0.032 and R(sub w) = 0.038.

Banger, Kulbinder K.↗
DOE OSTI2022

Synthesis and Stability of an Eight‐Coordinated Fe 3 O 4 High‐Pressure Phase: Implications for the Mantle Structure of Super‐Earths

Abstract Super‐Earths ranging up to 10 Earth masses (M E ) with Earth‐like density are common among the observed exoplanets thus far, but their measured masses and radii do not uniquely elucidate their internal structure. Exploring the phase transitions in the Mg‐silicates that define the mantle‐structure of super‐Earths is critical to characterizing their interiors, yet the relevant terapascal conditions are experimentally challenging for direct structural analysis. Here we investigated the crystal chemistry of Fe 3 O 4 as a low‐pressure analog to Mg 2 SiO 4 between 45–115 GPa and up to 3000 K using powder and single crystal X‐ray diffraction in the laser‐heated diamond anvil cell. Between 60–115 GPa and above 2000 K, Fe 3 O 4 adopts an 8‐fold coordinated Th 3 P 4 ‐type structure ( I ‐43d, Z = 4) with disordered Fe 2+ and Fe 3+ into one metal site. This Fe‐oxide phase is isostructural with that predicted for Mg 2 SiO 4 above 500 GPa in super‐Earth mantles and suggests that Mg 2 SiO 4 can incorporate both ferric and ferrous iron at these conditions. The pressure‐volume behavior observed in this 8‐fold coordinated Fe 3 O 4 indicates a maximum 4% density increase across the 6‐ to 8‐fold coordination transition in the analog Mg‐silicate. Reassessment of the FeO—Fe 3 O 4 fugacity buffer considering the Fe 3 O 4 phase relationships identified in this study reveals that increasing pressure and temperature to 120 GPa and 3000 K in Earth and planetary mantles drives iron toward oxidation.

Zurkowski, C. C.↗
DOE OSTI2022

Tackling Disorder in γ‐Ga 2 O 3

Abstract Ga 2 O 3 and its polymorphs are attracting increasing attention. The rich structural space of polymorphic oxide systems such as Ga 2 O 3 offers potential for electronic structure engineering, which is of particular interest for a range of applications, such as power electronics. γ‐Ga 2 O 3 presents a particular challenge across synthesis, characterization, and theory due to its inherent disorder and resulting complex structure–electronic‐structure relationship. Here, density functional theory is used in combination with a machine‐learning approach to screen nearly one million potential structures, thereby developing a robust atomistic model of the γ‐phase. Theoretical results are compared with surface and bulk sensitive soft and hard X‐ray photoelectron spectroscopy, X‐ray absorption spectroscopy, spectroscopic ellipsometry, and photoluminescence excitation spectroscopy experiments representative of the occupied and unoccupied states of γ‐Ga 2 O 3 . The first onset of strong absorption at room temperature is found at 5.1 eV from spectroscopic ellipsometry, which agrees well with the excitation maximum at 5.17 eV obtained by photoluminescence excitation spectroscopy, where the latter shifts to 5.33 eV at 5 K. This work presents a leap forward in the treatment of complex, disordered oxides and is a crucial step toward exploring how their electronic structure can be understood in terms of local coordination and overall structure.

36 MATERIALS SCIENCE↗
NASA NTRS1995

Plasma properties and magnetic field structure of the solar corona, based on coordinated Max 1991 observations from SERTS, the VLA, and magnetographs

The purposes of this investigation are to determine the plasma properties and magnetic field structure of the solar corona using coordinated observations obtained with NASA/GSFC's Solar EUV rocket Telescope and Spectrograph (SERTS), the Very Large Array (VLA), and magnetographs. The observations were obtained under the auspices of NASA's Max '91 program. The methods of achieving the stated purposes of this investigation are: (1) to use SERTS spectra and spectroheliograms to determine coronal plasma properties such as temperature, density, and emission measure; (2) to use the coronal plasma properties to calculate the intensity of the thermal bremsstrahlung microwave emission from the coronal plasma (the minimum microwave intensity expected from the emitting plasma); (3) to establish which emission mechanism(s) contribute to the observed microwave emission by comparing the calculated thermal bremsstrahlung intensity with the observed microwave intensity; (4) to derive the coronal magnetic field for regions in which gyroemission contributes to the microwave emission by determining the appropriate harmonic of the local electron gyrofrequency; (5) to derive the coronal magnetic field for regions in which thermal bremsstrahlung emission alone is responsible for the observed microwave emission by calculating the magnetic field which yields the observed microwave polarization; (6) to derive three-dimensional models of the coronal plasma and magnetic field which are consistent with all of the EUV spectra and spectroheliograms, as well as with the intensity and polarization maps at all of the microwave observing frequencies; and (7) to compare the coronal magnetic field derived from the coordinated multiwaveband observations with extrapolations from photospheric magnetograms.

Brosius, Jeffrey W.↗
NASA NTRS1996

Plasma Properties and Magnetic Field Structure of the Solar Corona, Based on Coordinated Max 1991 Observations from SERTS, the VLA, and Magnetographs

The purposes of this investigation are to determine the plasma properties and magnetic field structure of the solar corona using coordinated observations obtained with NASA/GSFC's Solar EUV Rocket Telescope and Spectrograph (SERTS), the Very Large Array (VLA), and magnetographs. The observations were obtained under the auspices of NASA's Max '91 program. The methods of achieving the stated purposes are to use SERTS spectra and spectroheliograms to determine coronal plasma properties such as temperature, density, and emission measure. These properties are subsequently used to calculate the intensity of the thermal bremsstrahlung microwave emission from the coronal plasma (the minimum microwave intensity expected from the emitting plasma). This, in turn, can be used to establish which emission mechanism(s) contribute to the observed microwave emission. Because both mechanisms that may contribute to quiescent active region microwave emission (thermal bremsstrahlung and thermal gyroemission) depend upon the coronal magnetic field in known ways, this information can ultimately be used to derive the coronal magnetic field. Ideally, three-dimensional models of the coronal plasma and magnetic field which are consistent with all of the EUV spectra and spectroheliograms, as well as with the intensity and polarization maps at all of the microwave observing frequencies, can be derived. For completeness, the coronal magnetic field derived from the coordinated multiwaveband observations must be compared with extrapolations from photospheric magnetograms.

Brosius, Jeffrey W.↗
DOE OSTI2022

Atomically Dispersed Dual‐Metal Site Catalysts for Enhanced CO 2 Reduction: Mechanistic Insight into Active Site Structures

Abstract Carbon‐supported nitrogen‐coordinated single‐metal site catalysts (i.e., M−N−C, M: Fe, Co, or Ni) are active for the electrochemical CO 2 reduction reaction (CO 2 RR) to CO. Further improving their intrinsic activity and selectivity by tuning their N−M bond structures and coordination is limited. Herein, we expand the coordination environments of M−N−C catalysts by designing dual‐metal active sites. The Ni‐Fe catalyst exhibited the most efficient CO2RR activity and promising stability compared to other combinations. Advanced structural characterization and theoretical prediction suggest that the most active N‐coordinated dual‐metal site configurations are 2N‐bridged (Fe‐Ni)N 6 , in which FeN 4 and NiN 4 moieties are shared with two N atoms. Two metals (i.e., Fe and Ni) in the dual‐metal site likely generate a synergy to enable more optimal *COOH adsorption and *CO desorption than single‐metal sites (FeN 4 or NiN 4 ) with improved intrinsic catalytic activity and selectivity.

Li, Yi↗
NASA NTRS1975

Coordinate transformation and truncation for rotating spacecraft with flexible appendages

The analytical structures of alternative coordinate transformations for the variables that characterize the deformations of finite element models of flexible appendages on rotating spacecraft are examined. Particular emphasis is given to the truncation operations that are essential for efficient numerical simulations of flexible spacecraft, due to the necessarily large number of coordinates employed in a finite element description. A theorem is developed which establishes necessary conditions for the commutativity of the required truncation and inversion operations. The recommended alternative for the rotating elastic appendage is a complex transformation with previously published orthogonality properties, which permit the derivation in this paper of a relatively simple explicit set of transformed and truncated equations of modal vibration in real variables.

Likins, P.↗
NASA NTRS1992

Utilizing semantic networks to database and retrieve generalized stochastic colored Petri nets

Previous work has introduced the Planning Coordinator (PCOORD), a coordinator functioning within the hierarchy of the Intelligent Machine Mode. Within the structure of the Planning Coordinator resides the Primitive Structure Database (PSDB) functioning to provide the primitive structures utilized by the Planning Coordinator in the establishing of error recovery or on-line path plans. This report further explores the Primitive Structure Database and establishes the potential of utilizing semantic networks as a means of efficiently storing and retrieving the Generalized Stochastic Colored Petri Nets from which the error recovery plans are derived.

Farah, Jeffrey J.↗
NASA NTRS1991

Multidisciplinary optimization of controlled space structures with global sensitivity equations

A new method for the preliminary design of controlled space structures is presented. The method coordinates standard finite element structural analysis, multivariable controls, and nonlinear programming codes and allows simultaneous optimization of the structures and control systems of a spacecraft. Global sensitivity equations are a key feature of this method. The preliminary design of a generic geostationary platform is used to demonstrate the multidisciplinary optimization method. Fifteen design variables are used to optimize truss member sizes and feedback gain values. The goal is to reduce the total mass of the structure and the vibration control system while satisfying constraints on vibration decay rate. Incorporating the nonnegligible mass of actuators causes an essential coupling between structural design variables and control design variables. The solution of the demonstration problem is an important step toward a comprehensive preliminary design capability for structures and control systems. Use of global sensitivity equations helps solve optimization problems that have a large number of design variables and a high degree of coupling between disciplines.

Padula, Sharon L.↗
DOE OSTI2020

Ligand effects on electronic structure and bonding in U(iii) coordination complexes: a combined MCD, EPR and computational study

The trivalent oxidation state of uranium has been shown to undergo unique reactivity, from its ability to activate a variety of small molecules to its role in the catalytic reduction of ethene to ethane amongst others. Central to this unique reactivity and ability to rationally design ligands for isotope separation is the underlying uranium electronic structure. While electronic structure studies of U(IV), U(V), and U(VI) have been extensive, by comparison, analogous studies of more reduced oxidation states such as U(III) remains underdeveloped. Herein we report a combined MCD and EPR spectroscopic approach along with density functional theory and multireference wavefunction calculations to elucidate the effects of ligand perturbation in three uranium(III) Tp* complexes. Overall, the experimental and computational insight suggests that the change in ligand environment across this series of U(III) complexes resulted in only minor perturbations in the uranium electronic structure. This combined approach was also used to redefine the electronic ground state of a U(III) complex with a redox non-innocent Bipy - ligand. Overall, these studies demonstrate the efficacy of the combined experimental and theoretical approach towards evaluating electronic structure and bonding in U(III) complexes and provide important insight into the challenges in altering ligand environments to modify bonding and reactivity in uranium coordination chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Structural characterization of a new samarium–sodium heterometallic coordination polymer

Lanthanide-containing materials are of interest in the field of crystal engineering because of their unique properties and distinct structure types. In this context, a new samarium–sodium heterometallic coordination polymer, poly[tetrakis(μ 2 -2-formyl-6-methoxyphenolato)samarium(III)sodium(I)], {[SmNa(C 8 H 7 O 3 ) 4 ]·solvent} n ( Sm-1 ), was synthesized and crystallized via slow evaporation from a mixture of ethanol and acetonitrile. The compound features alternating Sm III and Na I ions, which are linked by ortho -vanillin ( o -vanillin) ligands to form a mono-periodic chain-like coordination polymer. The chains propagate along the [001] direction. Residual electron density of disordered solvent molecules in the void space could not be reasonably modeled, thus the SQUEEZE function was applied. The structural, vibrational, and optical properties are reported.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1995

Plasma properties and magnetic field structure of the solar corona, based on coordinated Max 1991 observations from SERTS, the VLA, and magnetographs

The purposes of this investigation are to use existing, calibrated, coaligned sets of coordinated multiwaveband observations of the Sun to determine the coronal magnetic field strength and structure, and interpret the collective observations in terms of a self-consistent model of the coronal plasma and magnetic field. This information is vital to understanding processes such as coronal heating, solar wind acceleration, pre-flare energy storage, and active region evolution. Understanding these processes is the central theme of Max '91, the NASA-supported series of solar observing campaigns under which the observations acquired for this work were obtained. The observations came from NASA/GSFC's Solar EUV Rocket Telescope and Spectrograph (SERTS), the Very Large Array (VLA), and magnetographs. The technique of calculating the coronal magnetic field is to establish the contributions to the microwave emission from the two main emission mechanisms: thermal bremsstrahlung and thermal gyroemission. This is done by using the EUV emission to determine values of the coronal plasma quantities needed to calculate the thermal bremsstrahlung contribution to the microwave emission. Once the microwave emission mechanism(s) are determined, the coronal magnetic field can be calculated. A comparison of the coronal magnetic field derived from the coordinated multiwaveband observations with extrapolations from photospheric magnetograms will provide insight into the nature of the coronal magnetic field.

Brosius, Jeffrey W.↗
DOE OSTI2020

Colloidal Dynamics on a Choreographic Time Crystal

A choreographic time crystal is a dynamic lattice structure in which the points comprising the lattice move in a coordinated fashion. These structures were initially proposed for understanding the motion of synchronized satellite swarms. Using simulations, we examine colloids interacting with a choreographic crystal consisting of traps that could be created optically. As a function of the trap strength, speed, and colloidal filling fraction, we identify a series of phases including states where the colloids organize into a dynamic chiral loop lattice as well as a frustrated induced liquid state and a choreographic lattice state. We show that transitions between these states can be understood in terms of vertex frustration effects that occur during a certain portion of the choreographic cycle. Overall, our results can be generalized to a broader class of systems of particles coupled to choreographic structures, such as vortices, ions, cold atoms, and soft matter systems.

36 MATERIALS SCIENCE↗
NASA NTRS2012

Performance Data Report: Space Medicine Division, Human Research Program, Behavioural Health and Performance Research Element

This report is the result of a collaborative effort between NASA?s Behavioral Health & Performance (BHP) Research and Operations Group to investigate and determine the availability of data pertaining to behavioral performance (and other pertinent variables) that have been collected by the laboratories at NASA?s Johnson Space Center. BHP?s Operations and Research groups collaborated to systematically identify what types of performance data are needed in relevant BHP performance domains and also to conduct structured interviews with NASA personnel to identify which data do or do not exist currently (and for instances where such data exist, to evaluate the type, quality, accessibility, and confidentiality of those data). The authors defined outcome categories of performance that encapsulate BHP performance domains, mapped BHP Research Risks and Gaps onto those performance outcome categories, and identified and prioritized indicators for each outcome category. The team identified key points of contact (subject matter experts [SMEs]) as potential interviewees, created a template for structured interview questions about sources and accessibility of performance data, and coordinated and conducted structured interviews with the SMEs. The methodology, results, and implications of this effort, as well as forward work needed, are discussed in this report.

Shea, Camille↗
NASA NTRS1988

Preliminary results from the Coronal Magnetic Structures Observing Campaign (CoMStOC)

Coordinated multiwaveband observations of five new cycle active regions were obtained during the Coronal Magnetic Structures Observing Campaign in 1987. SMM X-ray polychromater maps provided accurate temperature and emission measure diagnostics, and VLA maps provided information on microwave structure, spectrum, and polarization. The results were used to separate contributions from the two dominant microwave emission mechanisms, thermal bremsstrahlung and gyroresonance.

Schmelz, J. T.↗
NASA NTRS2003

Dot-Projection Photogrammetry and Videogrammetry of Gossamer Space Structures

This paper documents the technique of using hundreds or thousands of projected dots of light as targets for photogrammetry and videogrammetry of gossamer space structures. Photogrammetry calculates the three-dimensional coordinates of each target on the structure, and videogrammetry tracks the coordinates versus time. Gossamer structures characteristically contain large areas of delicate, thin-film membranes. Examples include solar sails, large antennas, inflatable solar arrays, solar power concentrators and transmitters, sun shields, and planetary balloons and habitats. Using projected-dot targets avoids the unwanted mass, stiffness, and installation costs of traditional retroreflective adhesive targets. Four laboratory applications are covered that demonstrate the practical effectiveness of white-light dot projection for both static-shape and dynamic measurement of reflective and diffuse surfaces, respectively. Comparisons are made between dot-projection videogrammetry and traditional laser vibrometry for membrane vibration measurements. The paper closes by introducing a promising extension of existing techniques using a novel laser-induced fluorescence approach.

Pappa, Richard S.↗
NASA NTRS1991

Multi-disciplinary optimization of aeroservoelastic systems

New methods were developed for efficient aeroservoelastic analysis and optimization. The main target was to develop a method for investigating large structural variations using a single set of modal coordinates. This task was accomplished by basing the structural modal coordinates on normal modes calculated with a set of fictitious masses loading the locations of anticipated structural changes. The following subject areas are covered: (1) modal coordinates for aeroelastic analysis with large local structural variations; and (2) time simulation of flutter with large stiffness changes.

Karpel, Mordechay↗