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李树刚, 白杨, 林海飞, 严敏, 龙航. 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, (9): 2476-2483. DOI: 10.13225/j.cnki.jccs.2017.1851
引用本文: 李树刚, 白杨, 林海飞, 严敏, 龙航. 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, (9): 2476-2483. DOI: 10.13225/j.cnki.jccs.2017.1851
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LI Shugang, BAI Yang, LIN Haifei, YAN Min, LONG Hang. Molecular simulation of adsorption thermodynamics of multicomponent gas in coal[J]. Journal of China Coal Society, 2018, (9): 2476-2483. DOI: 10.13225/j.cnki.jccs.2017.1851
Citation: LI Shugang, BAI Yang, LIN Haifei, YAN Min, LONG Hang. Molecular simulation of adsorption thermodynamics of multicomponent gas in coal[J]. Journal of China Coal Society, 2018, (9): 2476-2483. DOI: 10.13225/j.cnki.jccs.2017.1851
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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

Molecular simulation of adsorption thermodynamics of multicomponent gas in coal

    摘要
  • 摘要: 为进一步明确煤分子吸附多组分气体的热力学机制,应用巨正则系综蒙特卡洛（GCMC）模拟方法,从热力学角度研究了不同温度下等比例CH4,CO2,N2多组分气体在煤分子模型中的吸附行为。研究表明:在晶胞内CH4呈点状分布,CO2呈簇状分布,N2呈带状分布; 3种气体的吸附量、吸附热、吸附熵关系均为CO2>CH4>N2,吸附势能CO2 

    Abstract: In order to explore the thermodynamic mechanism of multicomponent gas adsorption on coal,the Grand Ca- nonical Monte Carlo simulation method was used to study the adsorption behavior of CH4 ,CO2 and N2 in the coal mo- lecular model at different temperatures from the perspective of thermodynamics. The simu-lation results show that CH4 shows a dotted distribution,CO2 shows a cluster distribution,and N2 shows a strip distribution in the unit cell. The rela- tionship between the adsorption capacity,adsorption heat and adsorption entropy of the three gases is CO2 > CH4 > N2 . And the relationship between the adsorption potential of the three gases is CO2

     

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