Citation: XIANG Jian-hua, ZENG Fan-gui, LI Bin, ZHANG Li, LI Mei-fen, LIANG Hu-zhen. Construction of macromolecular structural model of anthracite from Chengzhuang coal mine and its molecular simulation[J]. Journal of Fuel Chemistry and Technology, ;2013, 41(4): 391-399. shu

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

1.
Key Laboratory of Coal Science & Technology, Ministry of Education & Shanxi Province, Department of Earth Science & Engineering, Taiyuan University of Technology, Taiyuan 030024, China

Corresponding author: ZENG Fan-gui,
Received Date: 22 November 2012
Available Online: 4 February 2013
Fund Project: 国家自然科学基金(41102092, 41072116, 40772097, 40572094) (41102092, 41072116, 40772097, 40572094) 高等学校博士学科点专项科研基金(20091402110002) (20091402110002) 2012太原市科技项目(120247-27). (120247-27)

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.
- anthracite from Chengzhuang,
- macromolecular structural model,
- molecular mechanics,
- molecular dynamics,
- energy-minimum conformation
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