Molecular simulation of methane adsorption characteristics on coal macromolecule

International Conference on Energy Engineering and Environmental Protection 2017

能源学;生态环境科学

Yang, Zhiyuan^1 ; He, Xiaoxiao^1 ; Meng, Zhuoyue^1 ; Xue, Wenying^1

Xi'An University of Science and Technology, Xi'an, China^1

关键词: Adsorption behaviour;    Adsorption capacities;    Competitive adsorption;    Desorption quantities;    Grand canonical Monte Carlo simulation;    Molecular simulations;    Positive correlations;    Pressure and temperature;   

Others  :  https://iopscience.iop.org/article/10.1088/1755-1315/121/2/022042/pdf
DOI  :  10.1088/1755-1315/121/2/022042

学科分类：环境科学（综合）

来源: IOP

【 摘 要 】

In this paper, the molecular model of anthracite named Wender2 was selected to study the adsorption behaviour of single component CH4and the competitive adsorption of CH4/CO2, CH4/H2O and CH4/N2. The molecular model of anthracite was established by molecular simulation software (Materials Studio 8.0), and Grand Canonical Monte Carlo (GCMC) simulations were carried out to investigate the single and binary component adsorption. The effects of pressure and temperature on the adsorption position, adsorption energy and adsorption capacity were mainly discussed. The results show that for the single component adsorption, the adsorption capacity of CH4increases rapidly with the pressure ascending, and then tends to be stable after the first step. The low temperature is favourable for the adsorption of CH4, and the high temperature promotes desorption quantity of CH4from the coal. Adsorbent molecules are preferentially adsorbed on the edge of coal macromolecules. The order of adsorption capacity of CH4/CO2, CH4/H2O and CH4/N2in the binary component is H2O>CO2>CH4>N2. The change of pressure has little effect on the adsorption capacity of the adsorbent in the competitive adsorption, but it has a great influence on the adsorption capacity of the adsorbent, and there is a positive correlation between them.