Advance Search
TANG Jupeng, QIU Yuman, MA Yuan. Molecular dynamics analysis of influencing factors of CH4 diffusion in coal[J]. COAL SCIENCE AND TECHNOLOGY, 2021, 49(2): 85-92. DOI: 10.13199/j.cnki.cst.2021.02.011
Citation: TANG Jupeng, QIU Yuman, MA Yuan. Molecular dynamics analysis of influencing factors of CH4 diffusion in coal[J]. COAL SCIENCE AND TECHNOLOGY, 2021, 49(2): 85-92. DOI: 10.13199/j.cnki.cst.2021.02.011

Molecular dynamics analysis of influencing factors of CH4 diffusion in coal

More Information
  • Available Online: April 02, 2023
  • Published Date: February 24, 2021
  • In order to analyze the influence factors of methane diffusion in coal from the microscopic point of view.Taking three kinds of coal samples from Sunjiawan, Datong and Shuangyashan as the research objects.Based on the XRD results, three kinds of coal macromolecular structure models were constructed.The effects of pressure, temperature, CO2 and H2O on the diffusion of CH4 molecules in coal were studied by molecular dynamics simulation.The change law of CH4 diffusion coefficient in coal under different influence factors is given.The results show that with the increase of pressure, the diffusion coefficient of CH4 molecules in the three coals decreases first and then tends to be stable. When the pressure increases to a certain value, the diffusion coefficient of CH4 molecules in the three coals from Sunjiawan, Datong and Shuangyashan will be stable at 1.084×10 -8, 0.770×10 -8 and 1.137×10 -8 m 2/s, respectively. Under the same pressure condition, the order of CH4 molecular diffusion rate from large to small is Shuangyashan coal,Sunjiawan coal,Datong coal. With the increase of temperature, the mean orientation shift of CH4 in the three kinds of coal increases, which is conducive to the diffusion of CH4 molecules, but not conducive to its adsorption. The effect of temperature change on the diffusion rate of CH4 molecules in three kinds of coal is from the largest to the least as Sunjiawan coal, Shuangyashan coal,Datong coal. Within a certain range, the increase of H2O content has a hindrance to the diffusion of CH4 molecules. The increase of H2O content has a greater effect on the diffusion rate of CH4 molecules in Sunjiawan and Datong coals, but a smaller effect on the diffusion rate of CH4 molecules in Shuangyashan coals. H2O gas injection method is more effective in Sunjiawan and Datong coals. The molecular diffusion coefficient of CH4 decreases with the increase of CO2 content. The inhibition effect of CO2 on the diffusion of CH4 molecules in coal is stronger to weaker than that in Datong coal,Sunjiawan coal,Suangyashan coal. Compared with H2O, CO2 has a stronger inhibition effect on the diffusion of CH4 molecules in coal seam. From the perspective of molecular dynamics diffusion coefficient, the coal seam CO2 injection gas recovery method is more effective.
  • Related Articles

    [1]WANG Gang, WANG Mingzhen, XIAO Zhiyong, SUN Xiaoxiang, JIA Wenwen, JIANG Feng, ZHENG Chengcheng. Study on coal permeability evolution considering adsorptive deformation characteristics of matrix[J]. COAL SCIENCE AND TECHNOLOGY, 2024, 52(12): 193-203. DOI: 10.12438/cst.2023-1582
    [2]QIN Yujin, AN Fenghua, SU Weiwei, JIA Hongfu, CHEN Xiangjun. Direct determination of the diffusion coefficient variation of coal based on Fick's law and model establishment[J]. COAL SCIENCE AND TECHNOLOGY, 2023, 51(8): 140-149. DOI: 10.13199/j.cnki.cst.2022-0966
    [3]YUE Jiwei, LI Hong, SUN Yongxin, SHAO Hengwei, LYU Zhenwei, LI Huaibin. Study on adsorption properties of coal for methane and deuterated methane[J]. COAL SCIENCE AND TECHNOLOGY, 2022, 50(11): 93-99.
    [4]ZHAO Wei, WANG Liang, CHEN Xiangjun, PAN Rongkun. Analysis of gas adsorption and diffusion characteristics of coal particles in confined space and model adaptation differences[J]. COAL SCIENCE AND TECHNOLOGY, 2020, 48(9): 146-151.
    [5]Yang Yanhui Liu Shigi Sang Shuxun Jingsheng Ma Wang Xin Wang Wenfeng Yang Yanlei, . Interconnected pore development features of high rank coal based on 3D space characteristics[J]. COAL SCIENCE AND TECHNOLOGY, 2016, (10).
    [6]Wang Liang Liu Fei, . Physical properties and gas outburst disaster induced-mechanism in coal seams underneath the magmatic sill cover[J]. COAL SCIENCE AND TECHNOLOGY, 2016, (6).
    [7]LI Shu-gang AN Zhao-feng LIN Hai-fei ZHAO Peng-xiang DING Yang, . Research on Characteristics of Methane Adsorption in Coal Seam Under the Conditions of Multiple Factors[J]. COAL SCIENCE AND TECHNOLOGY, 2014, (6).
    [8]LU Shou-qing WANG Liang QIN Li-ming, . Analysis on Adsorption Capacity and Adsorption Thermodynamic Characteristics of Different Metamorphic Degree Coals[J]. COAL SCIENCE AND TECHNOLOGY, 2014, (6).
    [9]Adsorption Role Affected to Gas Permeable Law of Coal Mass[J]. COAL SCIENCE AND TECHNOLOGY, 2012, (9).
    [10]Application of Adsorption Potential Theory to Study on Adsorption-Desorption of Coal Bed Methane[J]. COAL SCIENCE AND TECHNOLOGY, 2011, (5).
  • Cited by

    Periodical cited type(8)

    1. 王亮,李子威,郑思文,安丰华,赵伟,吴淞玮. 颗粒煤基质尺度计算新方法及应用. 煤炭科学技术. 2024(02): 115-125 . 本站查看
    2. 辛鑫昕,撒占友,杨帅,王冬梅,刘杰,卢守青,邵兵. 基于分子模拟的微观结构特征对无烟煤吸附CH_4、CO_2影响规律对比研究. 煤炭科学技术. 2024(03): 106-114 . 本站查看
    3. 秦玉金,苏伟伟,卢守青,李铭杰. 基于非稳态扩散的复合煤体能量失稳致灾研究. 煤炭科学技术. 2024(07): 126-138 . 本站查看
    4. 王腾蛟. 山西福达瘦煤中CH_4吸附热力学特性的分子模拟研究. 山西焦煤科技. 2024(10): 10-13+18 .
    5. 石钰,刘洋,薛俊华,李树刚,张超. 基于LAMMPS的煤纳米孔隙中甲烷吸附/解吸和流动规律研究. 煤田地质与勘探. 2023(04): 37-45 .
    6. 石钰,阳梦,李树刚,薛俊华,赵鹏翔,马玉华. 纳米颗粒复合表面活性剂对煤中CH_4吸附/解吸和扩散的影响. 煤炭学报. 2023(08): 3116-3127 .
    7. 任旭,王杰,董海海,盛萍,徐虎,张鸿英. 考虑组分差异的致密油二氧化碳吞吐效果分子模拟. 断块油气田. 2022(02): 229-233 .
    8. 石钰,阳梦,薛俊华,李树刚,刘洋. 表面活性剂-纳米颗粒复合体系对煤体润湿性影响研究. 采矿与安全工程学报. 2022(03): 615-623 .

    Other cited types(10)

Catalog

    Article views (297) PDF downloads (486) Cited by(18)
    Related

    /

    DownLoad:  Full-Size Img  PowerPoint
    Return
    Return