物理化学学报 >> 2008, Vol. 24 >> Issue (12): 2297-2303.doi: 10.3866/PKU.WHXB20081225

研究论文 上一篇    下一篇

强弱还原煤聚集态对其可溶性影响的分子力学和分子动力学分析

李军, 冯杰, 李文英, 常海洲, 谢克昌   

  1. 太原理工大学煤科学与技术教育部和山西省重点实验室, 太原 030024
  • 收稿日期:2008-07-21 修回日期:2008-08-11 发布日期:2008-12-04
  • 通讯作者: 李文英 E-mail:ying@tyut.edu.cn

Determining Influences of the Aggregative State of Deoxidized Coal on Its Extraction by Molecular Mechanics and Molecular Dynamics Analysis

LI Jun, FENG Jie, LI Wen-Ying, CHANG Hai-Zhou, XIE Ke-Chang   

  1. Key Laboratory of Coal Science and Technology for Ministry of Education and Shanxi Province, Taiyuan University of Technology, Taiyuan 030024, P. R. China
  • Received:2008-07-21 Revised:2008-08-11 Published:2008-12-04
  • Contact: LI Wen-Ying E-mail:ying@tyut.edu.cn

摘要: 选取代表性原煤3种, 采用等密度梯度离心分离法将原煤分别提纯出2种主要煤岩有机显微组分: 镜质组和惰质组. 运用分子力学和分子动力学对煤岩有机显微组分的模拟分子结构进行了理论分析. 结果表明, 弱还原煤为片状结构, 具有较多的敞开式孔, 强还原煤为团状结构, 具有较多的闭合式孔. 实测13C-核磁共振波谱(NMR)分析和模拟结果充分显示显微组分的芳环结构片层和分子之间的非成键作用能是影响煤溶剂可萃取性的主要因素. 结合X射线衍射(XRD)对样品晶态结构的测量, 证明煤中芳环结构片层较少、非成键作用能较小的显微组分其溶剂萃取率高.

关键词: 煤, 分子力学, 分子动力学, 溶剂萃取, NMR, XRD

Abstract: The density gradient centrifugation method (DGC) was used to purify three parent coals with obvious deoxidation degrees into two main organic macerals, inertinite and vitrinite accordingly. These coal macerals were studied by molecular mechanics and molecular dynamics. The structure of weakly deoxidized coal was found to be in the structure of sheet layers with many open holes while the strongly deoxidized coal has a stacked structure with many closed holes. The physical aromatic sheet structure of macerals has a strong influence on coal extract yields. The combination of modeling, 13C-NMR and XRD analyses reveals that to obtain higher extraction yields of coal the non-bond chemical force energy should be low. Fewer aromatic sheet layers and lower non-bond chemical force energy within structures would result in higher extraction yields of coal macerals.

Key words: Coal, Molecular mechanics, Molecular dynamics, Solvent extraction, NMR, XRD

MSC2000: 

  • O641