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Molecular simulation study on adsorption of C2H4 in bituminous coal[J]. Safety in Coal Mines, 2023, 54(4): 77-82.
Citation: Molecular simulation study on adsorption of C2H4 in bituminous coal[J]. Safety in Coal Mines, 2023, 54(4): 77-82.
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Molecular simulation study on adsorption of C2H4 in bituminous coal

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  • Published Date: April 19, 2023
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    • Abstract
  • C2H4 is used as an indicator gas to evaluate the spontaneous combustion process of coal, and the adsorption of C2H4 by coal will cause the decrease of C2H4 gas volume fraction in mine air, which in turn affects the accuracy of the assessment of the spontaneous combustion process of coal. In order to reveal the microscopic mechanism of C2H4 adsorption in bituminous coal, a molecular model of Wiser bituminous coal was constructed, and the adsorption process of C2H4 in the molecular model of bituminous coal at temperature of 293.15-313.15 K and pressure of 0.1-3 MPa was simulated using Monte Carlo method, and the changes of adsorption heat, adsorption potential energy and adsorption entropy during the adsorption process were analyzed. The results showed that the adsorption of C2H4 in bituminous coal molecules first increased rapidly with increasing pressure and then leveled off; the higher the temperature, the lower the adsorption of C2H4 when the pressure was the same; Langmuir-Freundlich model has the best fitting effect on C2H4 adsorption process, and the maximum adsorption a of C2H4 decreases with increasing temperature; the average heat of adsorption of C2H4 under different temperature conditions is 35.29-37.65 kJ/mol, indicating that the adsorption of C2H4 in bituminous coal is physical adsorption; the adsorption potential energy and entropy of C2H4 decreased
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    • References (24)
  • [1]
    郭军，蔡国斌，金彦，等．煤自燃火灾防治技术研究进展及趋势[J]．煤矿安全，2020，51（11）：180－184.

    GUO Jun, CAI Guobin, JIN Yan, et al. Research progress and trend of coal spontaneous combustion fire prevention technology[J]. Safety in Coal Mines, 2020, 51（11）: 180-184.
    [2]
    秦波涛，仲晓星，王德明，等．煤自燃过程特性及防治技术研究进展[J]．煤炭科学技术，2021，49（1）：66－99.

    QIN Botao, ZHONG Xiaoxing, WANG Deming, et al. Research progress of coal spontaneous combustion process characteristics and prevention technology[J]. Coal Science and Technology, 2021, 49（1）: 66-99.
    [3]
    沈云鸽，王德明，朱云飞．不同自燃倾向性煤的指标气体产生规律实验研究[J]．中国安全生产科学技术，2018，14（4）：69－74.

    SHEN Yunge, WANG Deming, ZHU Yunfei. Experimental study on generation laws of index gases for coal with different spontaneous combustion tendency[J]. Journal of Safety Science and Technology, 2018, 14（4）: 69 -74.
    [4]
    CHENG W M, XUE J, XIE J, et al. A model of lignite macromolecular structures and its effect on the wettability of coal-a case study[J]. Energy & Fuels, 2017, 31（12）: 13834-13841.
    [5]
    王铭明，汪晨，于浩，等．不同温度下煤样氧化热解气体产物在煤中吸附特性的实验研究[J]．煤炭学报，2020，45（S1）：284－290.

    WANG Mingming, WANG Chen, YU Hao, et al. Experimental investigation on adsorption characteristics of in coal gas mixture from coal self-heated under different temperatures[J]. Journal of China Coal Society, 2020, 45（Ｓ1）: 284-290.
    [6]
    张明杰，杨明鑫，闫江伟，等．超临界状态下中高阶变质煤吸附甲烷特性研究[J]．中国安全科学学报，2021，31（8）：53－61.

    ZHANG Mingjie, YANG Mingxin, YAN Jiangwei, et al. Study on supercritical methane adsorption characteristics of coal with medium and high rank[J]. China Safety Science Journal, 2021, 31（8）: 53-61.
    [7]
    WANG S H, HWANG Y K, CHOI S W, et al. Developing self-activated lignosulfonate-based porous carbon material for ethylene adsorption[J]. Journal of the Taiwan Institute of Chemical Engineers, 2020, 38（9）: 1-6.
    [8]
    PAN Jienan, ZHU Haitao, HOU Quanlin, et al. Macromolecular and pore structures of Chinese tectonically deformed coal studied by atomic force microscopy[J]. Fuel, 2015, 139（8）: 94-101.
    [9]
    WOJTACHA R K, SMOLIＮ′SKI A. A study of dynamic adsorption of propylene and ethylene emitted from the process of coal self-heating[J]. Scientific Reports, 2019, 9（1）:18277-18288.
    [10]
    WOJTACHA R K, HOWANIEC N, A SMOLIＮ′SKI. Effect of porous structure of coal on propylene adsorption from gas mixtures[J]. Scientific Reports, 2020, 10（1）: 11277-11288.
    [11]
    DUDZINSKa A. Sorption properties of hard coals with regard to gases present in the mine atmosphere[J]. Journal of Earth Science, 2017, 28（1）: 124-130.
    [12]
    DUDZINSKA A. Analysis of adsorption and desorption of ethylene on hard coals[J]. Energy & Fuels, 2018, 32（4）: 4951-4958.
    [13]
    ZHANG X, KANG T, ZHANG B, et al. Combined molecular simulations and experimental study of meth-ane adsorption on anthracite[J]. Energy & Fuels, 2020, 34（10）: 12118-12125.
    [14]
    YANG L, ZHOU W, LI H, et al. Reversed ethane/ethylene adsorption in a metalorganic framework via introduction of oxygen[J]. Chinese Journal of Chemical Engineering, 2019, 28（2）: 30869-30880.
    [15]
    YANG Zhiyuan, YIN Zhiqiang, XUE Wenying, et al. Construction of Buertai Coal macromolecular model and GCMC simulation of methane adsorption in micropores[J]. ACS Omega, 2021, 6（17）: 11173-11182.
    [16]
    张秀霞，吕晓雪，肖美华，等．典型烟煤热解机理的反应动力学模拟[J]．燃料化学学报，2020，48（9）：1035－1046.

    ZHANG Xiuxia, LYU Xiaoxue, XIAO Meihua, et al.Molecular reaction dynamics simulation of pyrolysis mechanism of typical bituminous coal via ReaxFF[J]. Journal of Fuel Chemistry and Technology, 2020, 48（9）: 1035-1046.
    [17]
    WANG J, DING C, GAO D, et al. Research on adsorption characteristics of H2S, CH4, N2 in coal based on Monte Carlo method[J]. Scientific Reports, 2020, 10（1）:21882-21893.
    [18]
    李树刚，白杨，林海飞，等．ＣＨ4、ＣＯ2和Ｎ2多组分气体在煤分子中吸附热力学特性的分子模拟[J]．煤炭学报，2018，43（9）：114－121.

    LI Shugang, BAI Yang, LIN Haifei, et al. Molecular simulation of adsorption thermodynamics of multicomponent gas in coal[J]. Journal of China Coal Society, 2018, 43（9）: 114-121.
    [19]
    林海飞，蔚文斌，李树刚，等．煤体吸附ＣＨ4及ＣＯ2热力学特性试验研究[J]．中国安全科学学报，2018，28（6）：129－134.

    LIN Haifei, WEI Wenbin, LI Shugang, et al. Experimental study on thermodynamics characteristics of CH4 and CO2 adsorption on coal[J]. China Safety Science Journal, 2018, 28 （6）: 129-134.
    [20]
    卢守青，撒占友，张永亮，等．高阶原生煤和构造煤等量吸附热分析[J]．煤矿安全，2019，50（4）：169－172.

    LU Shouqing, SA Zhanyou, ZHANG Yongliang, et al. Analysis on isosteric adsorption heat of high-rank normal coal and deformed coal[J]. Safety in Coal Mines, 2019, 50（4）: 169-172.
    [21]
    常明，董宪姝，李宏亮，等．煤表面含氧官能团对矿井气体吸附特性的模拟研究[J]．煤矿安全，2020，51（1）：176－180.

    CHANG Ming, DONG Xianshu, LI Hongliang, et al. Simulation study on adsorption characteristics of mine gases by oxygen functional groups on coal surface[J]. Safety in Coal Mines, 2020, 51（1）: 176-180.
    [22]
    吕兆兰，宁正福，王庆，等．甲烷在页岩黏土矿物中吸附行为的分子模拟[J]．煤炭学报，2019，44（10）：3117－3124.

    LYU Zhaolan, NING Zhengfu, WANG Qing, et al. Molecular simulation of methane adsorption behavior on clay minerals in shale[J]. Journal of China Coal Society, 2019, 44（10）: 3117-3124.
    [23]
    LIN Kui, ZHAO Yapu. Entropy and enthalpy changes during adsorption and displacement of shale gas[J]. Energy, 2021, 221: 119854.
    [24]
    LI S G, BAI Y, LIN H F, et al. Molecular simulation of adsorption of gas in coal slit model under the action of liquid nitrogen[J]. Fuel, 2019, 255（1）: 1157751.
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