Construction of macromolecular structural model of anthracite from Chengzhuang coal mine and its molecular simulation

• Published in: Journal of fuel chemistry and technology Vol. 41; no. 4; pp. 391 - 400
• Main Authors: XIANG, Jian-hua, ZENG, Fan-gui, LI, Bin, ZHANG, Li, LI, Mei-fen, LIANG, Hu-zhen
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 01.04.2013
• Subjects: anthracite from Chengzhuang; energy-minimum conformation; macromolecular structural model; molecular dynamics; molecular mechanics; anthracite from Chengzhuang; molecular mechanics; macromolecular structural model; molecular dynamics; energy-minimum conformation
• ISSN: 1872-5813; 1872-5813
• DOI: 10.1016/S1872-5813(13)60022-5

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.