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| Construction of structural model and quantum chemistry analysis of Zhaotong brown coal |
| Xue Fangjian, Hu Yue, Zhang Zhixiao |
| School of Mechanical Engineering, Hangzhou Dianzi University, Hangzhou 310018, China |
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Abstract Proportion of main function groups were achieved by analyzing the FT-IR spectra of thermo-modified Zhaotong brown coal. Based on the results and the basic structure of brown coal, the simplified structure model of Zhaotong brown coal was constructed. The length and energy of chemical bond were figured out by using density functional theory at the B3LYP level. The length of chemical bond of C—C was the longest, secondly the bond of C—O in the side chain or attached directly to the benzene ring. The length of chemical bond of C O was the shortest, however its chemical bond energy was the biggest.
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| [ 1 ] Van Krevelen D W，Chermin H A. Chemical structure and properties of coal [J].Fuel，1960，33:79-87.
[ 2 ] Given P H.The distribution of hydroxyl in coal and its relation to coal structure [J].Fuel，1960，39:147-158.
[ 3 ] Wiser W H.Conversion of bituminous coal to liquids and gases:chemistry and representative processes[M].Magnetic resonance.Springer Netherlands，1984:325-350.
[ 4 ] 周志玲.低煤阶煤及不同化学组分热解甲烷和氢气的生成特征与机理[D].太原：太原理工大学，2010.
[ 5 ] Ibarra J V, Munoz E, Moliner R. FTIR study of the evolution of coal structure during the coalification precess[J]. Organic Geochemistry,1996，24( 6-7): 725-735．
[ 6 ] 张 卫，曾凡桂.中等变质程度煤中羟基的红外光谱分析[J].太原理工大学学报，2005，36(5):545-548．
[ 7 ] 谢克昌.煤的结构与反应性[M].北京：科学出版社，2002：89-91.
[ 8 ] 苏天雄.浅谈我国低阶煤资源分布及其利用途径[J].广东化工,2012（6）:25-27.
[ 9 ] 王宝和. 相变动力学和热分析动力学在干燥动力学研究中应用的可能性[J].干燥技术与设备，2009（3）:36-37.
[10] 王 彬.浅析褐煤提质技术现状[J].煤质技术，2011（4）:87-89. |
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