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The Molecular Model of Organic Matter in Coal-Measure Shale: Structure Construction and Evaluation Based on Experimental Characterization

文献类型： 外文期刊

作者： Li, Kunjie 1 ; Tian, Hongwu 3 ; Liang, Yanxia 2 ; Guo, Wei 4 ; Zhao, Yuqiong 1 ; Meng, Yanjun 5 ; Kong, Shaoqi 5 ;

作者机构： 1.Taiyuan Univ Technol, Key Lab Coal Sci & Technol, Minist Educ, Taiyuan 030024, Peoples R China

2.Shanxi Huaxin Gas Energy Inst Co Ltd, Taiyuan 030032, Peoples R China

3.Natl Engn Res Ctr Intelligent Equipment Agr, Beijing 100097, Peoples R China

4.Shanxi Agr Univ, Dept Agr Electrificat & Automat, Jinzhong 030801, Peoples R China

5.Taiyuan Univ Technol, Coll Min Engn, Taiyuan 030024, Peoples R China

关键词： organic matters; shale; macromolecular model; pores

期刊名称：MOLECULES （ 影响因子：4.6； 五年影响因子：4.9 ）

ISSN：

年卷期： 2023 年 28 卷 13 期

页码：

收录情况： SCI

摘要： To investigate the molecular structure and micropore structure of organic matters in coal-measure shale, the black shale samples of the Shanxi formation were collected from Xishan Coalfield, Taiyuan, and a hybrid experimental-simulation method was used for realistic macromolecular models of organic matter (OM). Four experimental techniques were used to determine the structural information of OM, including elemental analysis, state C-13 nuclear magnetic resonance ((CNMR)-C-13), X-ray photoelectron spectroscopy (XPS), and Fourier transform infrared spectroscopy (FTIR). With structural parameters, two-dimensional (2D) average molecular models of OM were established as C177H160O8N2S with a molar weight of 2474, which agreed well with the experimental C-13-NMR spectra. A realistic three-dimensional (3D) OM macromolecular model was also reconstructed, containing 20 2D molecules with a density of 1.41 g/cm(3). To determine the connectivity and spatial disposition of the OM pores, focused ion beam microscope (FIB-SEM) and transmission electron micrographs (TEM) were utilized. The 3D OM pores models were developed. The results show that whether the OM pores varied from 20 to 350 nm as obtained from FIB-SEM images or less than 10 nm as observed in the TEM images, both were of poor connectivity. However, the ultra-micro pores from the 3D OM macromolecular model varied from 3 & ANGS; to 10 & ANGS; and showed certain connectivity, which may be the main channel of diffusion. Furthermore, with the pressure increased, the methane adsorption capacity of the 3D OM model increased with a maximum value of 103 cm(3)/g at 7 MPa, indicating that OM pores less than 1 nm have a huge methane adsorption capacity. Therefore, our work provides an analysis method that is a powerful and superior tool in further research on gas migration.

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