IHMCIF: An Extension of the PDBx/mmCIF Data Standard for Integrative Structure Determination Methods
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Vallat, Brinda (ORCID:0000000240768984)↗
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Temperature induced phase transition of CaMn{sub 0.5}Zr{sub 1.5}(PO{sub 4}){sub 3} phosphate
In this work we investigated the structural behaviour of a CaMn{sub 0.5}Zr{sub 1.5}(PO{sub 4}){sub 3}. Due to the presence of divalent Mn{sup 2+} cations this compound can possess interesting luminescence properties. It was recently understood that this phosphate undergoes a temperature induced irreversible phase transition in the range of 800–875 °C. It has also been shown that the 3d–3d luminescence of Mn{sup 2+} increases 10 fold for the high temperature polymorph. To determine the Mn environment structural investigations of both phases have been performed by the X-ray powder diffraction and Raman spectroscopy methods. The low temperature modification adopts the trigonal NZP structure type with a slightly lower symmetry (space group R32, a=8.7850(2) Å, c=22.6496(7) Å, V=1514.8(1) Å{sup 3}). The high temperature form in turn has orthorhombic symmetry (space group Pnma, a=6.2350(3) Å, b=6.6281(3) Å, c=14.4731(6) Å, V=598.13(5) Å{sup 3}). Both structures were solved ab-initio from powder data and structural analysis was performed. In-situ and RT Raman spectra are consistent with the XRD derived structural model. Mn{sup 2+} cations occupy different types of positions in these structures and a change in Mn coordination number (6 for LT phase, 7 for HT phase) results in different Mn–O bond lengths. These differences may explain the change in the optical properties between the polymorphs. - Graphical abstract: The compound CaMn{sub 0.5}Zr{sub 1.5}(PO{sub 4}){sub 3} was synthesized in order to create a material with enhanced luminescent properties. The goal of present studies is to define Mn{sup 2+} environment and its changes due to the structural transformations of the phosphate along phase transition at the T range of 800–875 °C. It was found that LT modification adopts the trigonal NZP structure type, sp.gr. R32, the HT form in turn exhibits orthorhombic symmetry sp.gr. Pnma. Mn2+ cations occupy different types of positions in those structures and a change in coordination number of Mn (6 for LT phase, 7 for HT phase) results in a change in Mn–O bond lengths.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Accurate prediction of chemical shifts for aqueous protein structure on “Real World” data
UCBShift predicts NMR chemical shifts of proteins that exceeds accuracy of other popular chemical shift predictors on real-world data sets.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Assessing the Thickness of Thin Films Based on Elemental Data Composition of Film Structures
Abstract—We demonstrate the possibility of a quantitative assessment of the thickness of thin films using to measurements of the cationic composition of film structures using the INCA Energy-350 energy dispersion spectrometer that is part of the JSM-6490 LV electron microscope (Japan). The use of this method is especially useful if it is impossible to provide sufficient contrast between the images of the film and substrate sections obtained with a scanning electron microscope on a transverse cleavage of the film structure.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
fudge
FUDGEFudge provides (Python based) tools to: • Store and modify nuclear data. • Convert ENDF-6 formatted nuclear data [1] into Generalized Nuclear Data (GND) structure [2]. • Convert LLNL’s ENDL formatted nuclear data [3] into GND. • Plot data from GND files. • Check for physics problems in GND files. • Process nuclear data for use by Monte Carlo and/or deterministic codes. Fudge contains hooks for the future addition of nuclear data processing routines. The Fudge release includes samples of published ENDF-6 formatted data that can be converted to the new GND format. This software is the next release in a series of releases that began with GND version 0.1 [2].
Romano, Paul↗
Data for Variability in Structural Carbohydrates, Lipid Composition, and Cellulosic Sugar Production from Industrial Hemp Varieties
The aim of this study was to determine carbohydrate recovery from hemp for ethanol production and quantify biodiesel from TAG (triacylglycerol) present in hemp. The structural composition of five different hemp varieties (Seward County-SC, York County-YC, Loup County-LC, 19 m96136-19 m, and CBD Hemp-CBD) were analyzed. Concentration of glucan and xylan ranged between 32.63 to 44.52% and 10.62 to 15.48% respectively. The biomass was then pretreated with Liquid hot water followed by disk milling and then hydrolyzed enzymatically to yield monomeric sugars. High glucose (63-85%) and xylose (73-88%) recovery was achieved. Lipids were extracted from hemp using hexane and isopropanol and then transesterified to produce biodiesel. Approximately, 50% of total fatty acids in SC, LC, and CBD hemp were linoleic acid. Palmitic acid was present between 32 to 50% in varieties YC and 19 m. Highest TAG concentration at 25% of total lipids was observed in CBD hemp. The analysis on lipid composition and high sugar recovery demonstrates hemp as a potential bioenergy crop for ethanol and biodiesel coproduction.
Biomass Analytics↗
Solving stochastic inverse problems for property-structure linkage using data-consistent inversion and ML.
Abstract not provided.
Tran, Anh↗
Anomalous Behavior in the Atomic Structure of Nb$^{3}$Sn under High Pressure
In the present study, the local atomic structure of a Nb3Sn superconductor sample has been probed by X-ray absorption fine structure (XAFS) as a function of hydrostatic pressure (from ambient up to 26 GPa) using a diamond anvil cell set-up. The analysis of the Nb-K edge extended X-ray absorption fine structure (EXAFS) data was carried out combining standard multi shell structural refinement and reverse Monte Carlo method to provide detailed in situ characterization of the pressure-induced evolution of the Nb local structure in Nb3Sn. The results highlight a complex evolution of Nb chains at the local atomic scale, with a peculiar correlated displacement of Nb–Nb and Nb–Nb–Nb configurations. Such a local effect appears related to anomalies evidenced by X-ray diffraction in other superconductors belonging to the same A15 crystallographic structure.
36 MATERIALS SCIENCE↗
The determination of free-body responses of a structure from constrained test data.
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Berman, A.↗
Analysis of OSO data to determine the structure and energy balance of the solar chromosphere
A detailed reexamination of the temperature-density structure of the photosphere and low chromosphere shows that the middle and upper chromosphere, which directly emits most of the OSO spectrum, is sensitive to conditions in this underlying region of the atmosphere. A model of this region is based on a unified compilation of all recently published broadband flux and central intensity observations of the solar spectrum from 500 microns in the far infrared to 1220 A in the far ultraviolet. This extensive compilation includes the OSO 4 and 6 observations in the wavelength range 1400 to 1220 A. A model is presented of the quiet solar atmosphere in the height range between the temperature minimum and the upper part of the chromosphere-corona transition region. This model is based on statistical equilibrium calculations of H, He 1, He 2, Si 1, C 1, and other ions.
Avrett, E. H.↗
Venus wind and temperature structure - The Venera 8 data
Our analysis of the Venera 8 measurements yields equatorial morning terminator horizontal and vertical winds that are similar in a number of respects to the winds we obtained from our analysis of the Venera 7 measurements. The lower boundary of the horizontal retrograde '4-day' wind is defined by a 50-60% decrease in wind speed in the vicinity of 44 km, and there exists a retrograde wind 'plateau' of 15- to 40-m/s winds extending from 40 km down to the vicinity of 18 km, where the winds decrease rapidly to the order of 0.1 m/s near the surface. Updrafts of 2-5 m/s exist in the vicinity of 20-30 km and are apparently associated with a slightly superadiabatic lapse rate.
Ainsworth, J. E.↗
GEOS-3 phase B ground truth summary
Ground truth data collected during the experiment systems calibration and evaluation phase of the Geodynamics experimental Ocean Satellite (GEOS-3) experiment are summarized. Both National Weather Service analyses and aircraft sensor data are included. The data are structured to facilitate the use of the various data products in calibrating the GEOS-3 radar altimeter and in assessing the altimeter's sensitivity to geophysical phenomena. Brief statements are made concerning the quality and completeness of the included data.
Parsons, C. L.↗
Theoretical atomic structure and electron scattering data for ions in the nitrogen isoelectronic sequence - Mg VI, Si VIII, S X, A XII and Ca XIV
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Bhatia, A. K.↗
Airplane model structure determination from flight data
Previously cited in issue 21, p. 3626, Accession no. A81-44562
Klein, V.↗
A comparison of the thick-target model with stereo data on the height structure of solar hard X-ray bursts
The thick target, hard solar X-ray source height structure is predicted for the case of a beam that is injected vertically downward, having a power law spectrum, being dominated by Coulomb collisional energy losses, and being structurally characterized by the ratio of hard X-ray flux from an upper part of the source to that from the entire source. These predictions are compared with the flux ratios at 150 and 350 keV which were observed by two spacecraft for five events in which the solar limb occults part of the source for one spacecraft. The energy dependence of the occultation ratio is found to be inconsistent with that predicted by the model, and it is concluded that noncollisional losses must be significant in beam dynamics.
Brown, J. C.↗
Data Descriptions and Vertical Structure Plots for Mean, Diurnal, and Semidurnal Components of Eastward and Northward (ordered by Latitude). Mean Winds and Tides over Poker Flat, Alaska (65 Deg N, 147 Deg W), During November 1981
The mean zonal and meridional winds and the amplitude and phase structures for the tidal harmonics for the month of November, 1981 are given. The mean winds are weak westerlies and weak southerlies. The westerlies are approximately 10 ms (-1) lower than those during November 1980 and 1982. The diurnal amplitudes are small in both the zonal and meridional wind components. The diurnal phase structures are characteristic of a propagating wave having a ertical wavelength of approximately 50 km. The semidiurnal tidal harmonic amplitudes are slightly larger than the diurnal amplitudes. However, the phase structures are different for the zonal and meridional components. The meridional phase structure appears evanescent. The zonal phase structure has a phase reversal at 88 km with downward phase progression below that level and upward phase progression above that level. The vertical wavelength is roximately 12 km. This short vertical wavelength occurs during other months of the year but longer wavelengths are more common.
Avery, S. K.↗
Test versus analysis: A discussion of methods
Some techniques for comparing structural vibration data determined from test and analysis are discussed. Orthogonality is a general category of one group, correlation is a second, synthesis is a third and matrix improvement is a fourth. Advantages and short-comings of the methods are explored with suggestions as to how they can complement one another. The purpose for comparing vibration data from test and analysis for a given structure is to find out whether each is representing the dynamic properties of the structure in the same way. Specifically, whether: mode shapes are alike; the frequencies of the modes are alike; modes appear in the same frequency sequence; and if they are not alike, how to judge which to believe.
Butler, T. G.↗