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- W2018772436 abstract "Abstract The macromolecular structure model of Chengzhuang coal was constructed based on the results of proximate and ultimate analysis, 13C-NMR spectrum and XPS spectrum. In the model the numbers of rings in polycyclic aromatic hydrocarbon were distributed between 1 and 5. The aliphatic C atoms existed in the forms of -CH3, -CH2- and cycloalkanes. 9 atoms of O were in the form of C=O, while one in the form of -OH and another one in the form of -O-. 2 atoms of N were in pyrrole, while S atom did not appear in the model because its concentration was lower than 1%. Molecular mechanics (MM) and molecular dynamics (MD) was adopted to simulate the energy-minimum conformation of the model and the results showed that the aromatic layers tended to be parallel by intramolecular or intermolecular π-π interaction and the latter should be one of the main contributors for the short-range ordering of high-rank coal structure. The van der Waals energy and hydrogen bond energy contributed to the energy-minimum conformation." @default.
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- W2018772436 date "2013-04-01" @default.
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- W2018772436 title "Construction of macromolecular structural model of anthracite from Chengzhuang coal mine and its molecular simulation" @default.
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