文虎, 刘名阳, 唐瑞, 张铎, 樊世星, 黎杰, 李倬峰. C2H4在烟煤中吸附的分子模拟研究[J]. 煤矿安全, 2023, 54(4): 77-82.
    引用本文: 文虎, 刘名阳, 唐瑞, 张铎, 樊世星, 黎杰, 李倬峰. C2H4在烟煤中吸附的分子模拟研究[J]. 煤矿安全, 2023, 54(4): 77-82.
    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.

    C2H4在烟煤中吸附的分子模拟研究

    Molecular simulation study on adsorption of C2H4 in bituminous coal

    • 摘要: C2H4作为评价煤自燃过程的标志气体,煤对C2H4的吸附会使得矿井空气中C2H4气体体积分数的降低,进而影响对煤自燃过程评估的准确性。为了揭示C2H4在烟煤中吸附的微观机理,构建Wiser烟煤分子模型,利用蒙特卡洛方法,模拟温度为293.15~313.15 K、压力为0.1~3.0 MPa时,C2H4在烟煤分子模型中吸附过程,并对吸附过程中吸附热、吸附势能和吸附熵的变化进行分析。结果显示:C2H4在烟煤分子中的吸附量随压力的升高先迅速增加,然后趋于平缓;压力相同时,温度越高,C2H4的吸附量越低;Langmuir-Freundlich模型对C2H4吸附过程拟合效果最好,C2H4的最大吸附量a值随温度的升高而减小;不同温度条件下,C2H4的平均吸附热为35.29~37.65 kJ/mol,表明C2H4在烟煤中的吸附为物理吸附;C2H4的吸附势能和吸附熵随吸附量的增加而减小。

       

      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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