文章基本信息

标题：Molecular simulation of methane adsorption characteristics on coal macromolecule
本地全文：下载
作者：Zhiyuan Yang ; Xiaoxiao He ; Zhuoyue Meng 等
期刊名称：IOP Conference Series: Earth and Environmental Science
印刷版ISSN：1755-1307
电子版ISSN：1755-1315
出版年度：2018
卷号：121
期号：2
页码：022042
DOI：10.1088/1755-1315/121/2/022042
语种：English
出版社：IOP Publishing
摘要：In this paper, the molecular model of anthracite named Wender2 was selected to study the adsorption behaviour of single component CH₄ and 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 CH₄ increases 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 CH₄ from 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/N₂ in 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.