Molecular simulation of adsorption thermodynamics of multicomponent gas in coal

被引：0
|
作者：
Li S. [1 ,2 ]
Bai Y. [1 ,2 ]
Lin H. [1 ,2 ]
Yan M. [1 ,2 ]
Long H. [1 ,2 ]
机构：
[1] School of Safety Science & Engineering, Xi'an University of Science & Technology, Xi'an
[2] Western Mine Exploitation and Hazard Prevention of the Ministry of Education, Xi'an
来源：
Lin, Haifei (lhaifei@163.com) | 2018年 / China Coal Society卷 / 43期
关键词：
Adsorption entropy; Adsorption heat; Adsorption potential; Molecular simulation; Multicomponent gas;
D O I：
10.13225/j.cnki.jccs.2017.1851
中图分类号：
学科分类号：
摘要：
In order to explore the thermodynamic mechanism of multicomponent gas adsorption on coal,the Grand Canonical Monte Carlo simulation method was used to study the adsorption behavior of CH 4 ,CO 2 and N 2 in the coal molecular model at different temperatures from the perspective of thermodynamics.The simu-lation results show that CH 4 shows a dotted distribution,CO 2 shows a cluster distribution,and N 2 shows a strip distribution in the unit cell.The relationship between the adsorption capacity,adsorption heat and adsorption entropy of the three gases is CO 2 > CH 4 > N 2 .And the relationship between the adsorption potential of the three gases is CO 2 <CH 4 <N 2 .There is a linear positive correlation between adsorption and adsorption heat.But there is no obvious relationship between the heat of adsorption and the temperature.The adsorption potential of CH 4 ,N 2 ,and CO 2 is inversely proportional to the adsorption capacity.The adsorption potential energy is not only affected by the dispersive force of free particles on the surface of coal,but also affected by the enthalpy of adsorption and entropy of adsorption.Under the same conditions,the adsorption entropy of the three gases has a negative correlation with the adsorption quantity and temperature.Adsorption thermodynamic parameters can be used to characterize the adsorption characteristics of coal molecules,also can confirm that the coal adsorption of CO 2 is superior to CH 4 and N 2 from the thermodynamic point of view. © 2018, Editorial Office of Journal of China Coal Society. All right reserved.
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页码：2476 / 2483
页数：7
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