Specific Features of the Structure of Various Coal Ranks at the Nano Level

2020 ◽  
pp. 80-92
Author(s):  
E.V. Ulyanova ◽  
O.N. Malinnikova ◽  
A.V. Shlyapin ◽  
B.N. Pashichev
Keyword(s):  
Coal Rank ◽  
Structural Factors ◽  
X Ray Diffraction ◽  
Raman Scattering Spectroscopy ◽  
X Ray ◽  
Atomic Orbitals ◽  
X Ray Scattering ◽  
Fossil Coal ◽  
Polymorphic Modifications ◽  
Coal Ranks

Structural factors and functions of radial distribution of atoms of different coal ranks have been calculated by X-ray diffraction analysis. This made it possible to establish that the main structural component is the clusters with graphite-like packing of atoms. The predominant size of these clusters (calculated from the peaks of small-angle X-ray scattering at 5° in CoKα-radiation) for coals with a carbon content of 83--95 % is within 2--3 nm. Fossil coal is an amorphous carbonaceous substance consisting of polymorphic modifications in the sp2- and sp3-states. According to the results obtained using Raman scattering spectroscopy, the physical properties of amorphous natural coals are strongly dependent on the ratio of sp2- and sp3-hybridization of atomic orbitals. Moreover, studies have shown that the carbon atoms of the coal matrix in the sp2-state are represented by both aromatic and aliphatic conjugated chain fragments. It was found that the degree of ordering in rank LF coals is higher than in coals of a higher stage of metamorphism. This is possible if the hydrocarbon matrix in rank LF coals can be represented as a polymer consisting of conjugated chains with periodicity. With an increase in the stage of coal metamorphism, starting with coal rank G, the transformation of the coal structure occurs with a violation of the periodicity of the conjugated fragments of the polymer matrix connecting graphite-like clusters, a decrease in their length, and an increase in randomness in their arrangement

New Structure of CTAB Templated Silica Films as revealed by GISAXS coupled to HRTEM

2000 ◽  
Vol 628 ◽  
Author(s):  
Sophie Besson ◽  
Catherine Jacquiod ◽  
Thierry Gacoin ◽  
André Naudon ◽  
Christian Ricolleau ◽  
...  
Keyword(s):  
Cetyltrimethylammonium Bromide ◽  
Grazing Incidence ◽  
Hexagonal Structure ◽  
X Ray Diffraction ◽  
Electronic Microscopy ◽  
Silica Films ◽  
X Ray ◽  
X Ray Scattering ◽  
Hexagonal Arrangement ◽  
Spherical Micelles

ABSTRACTA microstructural study on surfactant templated silica films is performed by coupling traditional X-Ray Diffraction (XRD) and Transmission Electronic Microscopy (TEM) to Grazing Incidence Small Angle X-Ray Scattering (GISAXS). By this method it is shown that spin-coating of silicate solutions with cationic surfactant cetyltrimethylammonium bromide (CTAB) as a templating agent provides 3D hexagonal structure (space group P63/mmc) that is no longer compatible with the often described hexagonal arrangement of tubular micelles but rather with an hexagonal arrangement of spherical micelles. The extent of the hexagonal ordering and the texture can be optimized in films by varying the composition of the solution.

scholarly journals X-ray and Neutron Study on the Structure of Hydrous SiO2 Glass up to 10 GPa

Minerals ◽  
2020 ◽  
Vol 10 (1) ◽  
pp. 84 ◽  
Author(s):  
Satoru Urakawa ◽  
Toru Inoue ◽  
Takanori Hattori ◽  
Asami Sano-Furukawa ◽  
Shinji Kohara ◽  
...  
Keyword(s):  
Oxide Glasses ◽  
Void Space ◽  
X Ray Diffraction ◽  
Amorphous Sio2 ◽  
Sio2 Glass ◽  
X Ray ◽  
X Ray Scattering ◽  
Medium Range ◽  
Two Phases ◽  
A Minor

The structure of hydrous amorphous SiO2 is fundamental in order to investigate the effects of water on the physicochemical properties of oxide glasses and magma. The hydrous SiO2 glass with 13 wt.% D2O was synthesized under high-pressure and high-temperature conditions and its structure was investigated by small angle X-ray scattering, X-ray diffraction, and neutron diffraction experiments at pressures of up to 10 GPa and room temperature. This hydrous glass is separated into two phases: a major phase rich in SiO2 and a minor phase rich in D2O molecules distributed as small domains with dimensions of less than 100 Å. Medium-range order of the hydrous glass shrinks compared to the anhydrous SiO2 glass by disruption of SiO4 linkage due to the formation of Si–OD deuterioxyl, while the response of its structure to pressure is almost the same as that of the anhydrous SiO2 glass. Most of D2O molecules are in the small domains and hardly penetrate into the void space in the ring consisting of SiO4 tetrahedra.

Comparative Studies of Ultra Low-κ Porous Silica Films with 2-D Hexagonal and Disordered Pore Structures

2004 ◽  
Vol 812 ◽  
Author(s):  
Nobutoshi Fujii ◽  
Kazuhiro Yamada ◽  
Yoshiaki Oku ◽  
Nobuhiro Hata ◽  
Yutaka Seino ◽  
...  
Keyword(s):  
Pore Structure ◽  
Nonionic Surfactants ◽  
Porous Silica ◽  
Silica Film ◽  
X Ray Diffraction ◽  
Silica Films ◽  
X Ray ◽  
X Ray Scattering ◽  
Porous Silica Film ◽  
Diffraction Peaks

AbstractPeriodic 2-dimensional (2-D) hexagonal and the disordered pore structure silica films have been developed using nonionic surfactants as the templates. The pore structure was controlled by the static electrical interaction between the micelle of the surfactant and the silica oligomer. No X-ray diffraction peaks were observed for the disordered mesoporous silica films, while the pore diameters of 2.0-4.0 nm could be measured by small angle X-ray scattering spectroscopy. By comparing the properties of the 2-D hexagonal and the disordered porous silica films which have the same porosity, it is found that the disordered porous silica film has advantages in terms of the dielectric constant and Young's modulus as well as the hardness. The disordered porous silica film is more suitable for the interlayer dielectrics for ULSI.

Time-resolved isothermal crystallization of absorbable PGA-co-PLA copolymer by synchrotron small-angle X-ray scattering and wide-angle X-ray diffraction

Polymer ◽  
2001 ◽  
Vol 42 (21) ◽  
pp. 8965-8973 ◽  
Author(s):  
Zhi-Gang Wang ◽  
Xuehui Wang ◽  
Benjamin S. Hsiao ◽  
Saša Andjelić ◽  
Dennis Jamiolkowski ◽  
...  
Keyword(s):  
Small Angle ◽  
Isothermal Crystallization ◽  
Wide Angle ◽  
X Ray Diffraction ◽  
Time Resolved ◽  
X Ray ◽  
X Ray Scattering ◽  
Ray Scattering

An X-ray scattering study on inverted Ge–Si huts grown at low temperatures

2004 ◽  
Vol 19 (4) ◽  
pp. 347-351
Author(s):  
J. Xu ◽  
X. S. Wu ◽  
B. Qian ◽  
J. F. Feng ◽  
S. S. Jiang ◽  
...  
Keyword(s):  
Low Temperatures ◽  
Lattice Strain ◽  
Lattice Mismatch ◽  
Grazing Incidence ◽  
X Ray Diffraction ◽  
X Ray ◽  
X Ray Scattering ◽  
Transmission Electron ◽  
Large Lattice ◽  
Scattering Study

Ge–Si inverted huts, which formed at the Si∕Ge interface of Si∕Ge superlattice grown at low temperatures, have been measured by X-ray diffraction, grazing incidence X-ray specular and off-specular reflectivities, and transmission electron microscopy (TEM). The surface of the Si∕Ge superlattice is smooth, and there are no Ge–Si huts appearing on the surface. The roughness of the surfaces is less than 3 Å. Large lattice strain induced by lattice mismatch between Si and Ge is found to be relaxed because of the intermixing of Ge and Si at the Si∕Ge interface.

scholarly journals Topology of the Electron Density and of Its Laplacian from Periodic LCAO Calculations on f-Electron Materials: The Case of Cesium Uranyl Chloride

Molecules ◽  
2021 ◽  
Vol 26 (14) ◽  
pp. 4227
Author(s):  
Alessandro Cossard ◽  
Silvia Casassa ◽  
Carlo Gatti ◽  
Jacques K. Desmarais ◽  
Alessandro Erba
Keyword(s):  
Electron Density ◽  
Chemical Bonding ◽  
Topological Analysis ◽  
Theoretical Description ◽  
Basis Functions ◽  
Quantum Mechanical ◽  
X Ray Diffraction ◽  
X Ray ◽  
Atomic Orbitals ◽  
Uranyl Chloride

The chemistry of f-electrons in lanthanide and actinide materials is yet to be fully rationalized. Quantum-mechanical simulations can provide useful complementary insight to that obtained from experiments. The quantum theory of atoms in molecules and crystals (QTAIMAC), through thorough topological analysis of the electron density (often complemented by that of its Laplacian) constitutes a general and robust theoretical framework to analyze chemical bonding features from a computed wave function. Here, we present the extension of the Topond module (previously limited to work in terms of s-, p- and d-type basis functions only) of the Crystal program to f- and g-type basis functions within the linear combination of atomic orbitals (LCAO) approach. This allows for an effective QTAIMAC analysis of chemical bonding of lanthanide and actinide materials. The new implemented algorithms are applied to the analysis of the spatial distribution of the electron density and its Laplacian of the cesium uranyl chloride, Cs2UO2Cl4, crystal. Discrepancies between the present theoretical description of chemical bonding and that obtained from a previously reconstructed electron density by experimental X-ray diffraction are illustrated and discussed.

A high-throughput assembly of beam-shaping channel-cut monochromators for laboratory high-resolution X-ray diffraction and small-angle X-ray scattering experiments

2021 ◽  
Vol 54 (3) ◽  
Author(s):  
Peter Nadazdy ◽  
Jakub Hagara ◽  
Petr Mikulik ◽  
Zdenko Zaprazny ◽  
Dusan Korytar ◽  
...  
Keyword(s):  
High Resolution ◽  
Small Angle ◽  
Photon Flux ◽  
Photon Flux Density ◽  
X Ray Diffraction ◽  
High Beam ◽  
X Ray ◽  
X Ray Scattering ◽  
Beam Collimation ◽  
Ray Scattering

A four-bounce monochromator assembly composed of Ge(111) and Ge(220) monolithic channel-cut monochromators with V-shaped channels in a quasi-dispersive configuration is presented. The assembly provides an optimal design in terms of the highest transmittance and photon flux density per detector pixel while maintaining high beam collimation. A monochromator assembly optimized for the highest recorded intensity per detector pixel of a linear detector placed 2.5 m behind the assembly was realized and tested by high-resolution X-ray diffraction and small-angle X-ray scattering measurements using a microfocus X-ray source. Conventional symmetric and asymmetric Ge(220) Bartels monochromators were similarly tested and the results were compared. The new assembly provides a transmittance that is an order of magnitude higher and 2.5 times higher than those provided by the symmetric and asymmetric Bartels monochromators, respectively, while the output beam divergence is twice that of the asymmetric Bartels monochromator. These results demonstrate the advantage of the proposed monochromator assembly in cases where the resolution can be partially sacrificed in favour of higher transmittance while still maintaining high beam collimation. Weakly scattering samples such as nanostructures are an example. A general advantage of the new monochromator is a significant reduction in the exposure time required to collect usable experimental data. A comparison of the theoretical and experimental results also reveals the current limitations of the technology of polishing hard-to-reach surfaces in X-ray crystal optics.

Thermotropic behavior of sodium cholesteryl carbonate

2009 ◽  
Vol 24 (1) ◽  
pp. 156-163 ◽  
Author(s):  
Rabkwan Chuealee ◽  
Timothy S. Wiedmann ◽  
Teerapol Srichana
Keyword(s):  
Phase Behavior ◽  
Chemical Structure ◽  
Liquid Crystalline ◽  
Polarized Light ◽  
Wave Number ◽  
X Ray Diffraction ◽  
Scanning Calorimetry ◽  
X Ray ◽  
X Ray Scattering ◽  
C Nmr

Sodium cholesteryl carbonate ester (SCC) was synthesized, and its phase behavior was studied. The chemical structure was assessed by solid-state infrared spectroscopy based on vibration analysis. The wave number at 1705 and 1276 cm−1 corresponds to a carbonyl carbonate and O–C–O stretching of SCC, respectively. Molecular structure of SCC was further investigated with 1H and 13C NMR spectroscopy. The chemical shift, for the carbonyl carbonate resonance appeared at 155.5 ppm. A molecular mass of SCC was at m/z of 452. Differential scanning calorimetry (DSC), video-enhanced microscopy (VEM) together with polarized light microscopy, and small-angle x-ray scattering (SAXS) were used to characterize the phase behavior as a function of temperature of SCC. Liquid crystalline phase was formed with SCC. Based on the thermal properties and x-ray diffraction, it appears that SCC forms a structure analogous to the type II monolayer structure observed with cholesterol esters.

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