• 论文
主办单位:煤炭科学研究总院有限公司、中国煤炭学会学术期刊工作委员会
构造煤分子结构的动力损伤对瓦斯吸附的影响
  • Title

    Influence of dynamic damage of deformed coal molecular structure on methane adsorption

  • 作者

    郭德勇郭晓洁

  • Author

    GUO Deyong1 ,GUO Xiaojie1 ,CHEN Peihong1 ,LIU Qingjun2

  • 单位

    中国矿业大学(北京) 应急管理与安全工程学院河南平宝煤业有限公司 首山一矿

  • Organization
    1. School of Emergency Management and Safety Engineering,China University of Mining & Technology ( Beijing),Beijing  100083,China; 2. Shoushan No. 1 Mining,Henan Pingbao Coal Mining Co. Ltd. ,Xuchang  452670,China
  • 摘要

    为了揭示构造应力作用对煤中芳香片层造成的动力损伤以及对瓦斯吸附的影响,采集平顶山矿区不同变形程度构造煤样品,通过高分辨透射电镜图像和拉曼光谱获取了构造煤的晶格条纹特征和结构缺陷类型,借助分子模拟对比了构造煤中分子结构缺陷的形成能量和吸附能量差异,探讨了结构缺陷的形成机制,并采用巨正则系综蒙特卡洛(GCMC)方法模拟了瓦斯分子在不同结构缺陷上的吸附行为。结果表明,构造煤中广泛存在着边界类缺陷(SW)和多种空位状缺陷,包括单空位缺陷(SV)、双空位缺陷(DV)以及多空位缺陷(MV1和MV2)。依据缺陷的形成方式和形成能可知,脆性变形煤以SV和DV结构缺陷为主,韧性变形煤主要包含SW,MV1和MV2结构缺陷;相对于C—C键和芳香环中心,缺陷中碳原子表面具有更高电子密度,更利于瓦斯分子吸附,缺陷附近瓦斯密度分布更高。瓦斯分子在不同结构缺陷表面的吸附等温线均符合I型吸附曲线特征,不同结构缺陷对瓦斯分子的吸附能力强弱表现为:Langmuir体积(VL)符合MV1>MV2>DV>SW>SV,Langmuir压力(PL)符合SW>SV>DV>MV2>MV1。研究表明,地质构造动力作用下构造煤内部结构产生的缺陷增大了瓦斯的赋存空间。

  • Abstract
    To reveal the dynamic damage caused by tectonic stress on aromatic lamellae in coal and its influence on methane adsorption,the samples of deformed coal with different deformation degrees in Pingdingshan mining area were collected. The characteristics of lattice fringes and the types of defects of deformed coal were obtained by HRTEM and Raman spectroscopy. By means of molecular simulation,the differences of formation energy and adsorption energy of defects of deformed coal were compared,and the formation mechanism of defects was dis-cussed. Meanwhile,the ad- sorption behavior of methane molecules on different defects was simulated by using GCMC method. Its results show that SW and vacancy-like defects widely present in deformed coals,including SV,DV and MV. According to the formation mechanism and formation energy of the defects,the brittle deformation coal is mainly composed of SV and DV defects, and the ductile deformation coal contains mainly SW,MV1 and MV2 defects. Compared with the carbon-carbon bond and the aromatic ring center in the defect,the higher electron density above the carbon atom in the defect is more con- ducive to the adsorption of methane molecules. From the methane density distribution,the methane molecules are more easily enriched near the defects. The adsorption isotherms of methane molecules on the different defects surface are consistent with the characteristics of type I adsorption curve. The adsorption capacity of methane molecules with differ- ent defects is shown as follows:the size order of VL is MV1>MV2>DV>SW>SV,and the size order of PL is SW>SV> DV>MV2>MV1. The research shows that the defects from the internal structure of the deformed coal under the action of geological tectonic dynamics are conducive to increase the methane storage space.
  • 关键词

    瓦斯吸附分子结构构造煤结构缺陷分子模拟

  • KeyWords

    methane adsorption;molecular structure;deformed coal;structural defect;molecular simulation

  • DOI
  • Citation
    UO Deyong,GUO Xiaojie,CHEN Peihong,et al. Influence of dynamic damage of deformed coal molecular structure on methane adsorption[ J]. Journal of China Coal Society,2020,45 (7):2610 - 2618.
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    • 煤样HRTEM晶格条纹特征

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