Title: Influence of small organic molecules on methane adsorption on coal: a molecular simulation study

Authors: Ju Liu; Huaijun Ji; Xianqi Peng; Yingnan Mao; Zebin Wang

Addresses: School of Engineering and Technology, China University of Geosciences (Beijing), Beijing 100083, China; Consulting Center, China National Coal Association, Beijing 100083, China ' School of Engineering and Technology, China University of Geosciences (Beijing), Beijing 100083, China; Key Laboratory of Deep Geodrilling Technology, Ministry of Land and Resources, China University of Geosciences (Beijing), Beijing 100083, China ' School of Engineering and Technology, China University of Geosciences (Beijing), Beijing 100083, China ' School of Engineering and Technology, China University of Geosciences (Beijing), Beijing 100083, China ' School of Engineering and Technology, China University of Geosciences (Beijing), Beijing 100083, China

Abstract: To explore the influence mechanism of small organic molecules on coal adsorptions of methane, the effects of small molecular composition and content on the adsorption of methane by coal were studied by molecular simulation method, and the mechanism of the effect of small molecules on the adsorption of methane by coal was clarified. The results show that the adsorption of methane by coal varies with the change of small molecular weight. When small molecules interact with methane, the interaction energy between methane and toluene is the highest, which is 4.96 kJ/mol. There are two main effects of small molecules on methane adsorption in coal. On the one hand, the presence of small molecules changes the pore structure of coal and affects the adsorption capacity of coal. On the other hand, the interaction between small molecules and methane changes the charge of methane and the force between methane and coal. [Received: April 25, 2023; Accepted: August 17, 2023]

Keywords: molecular simulation; small organic molecules; methane; adsorption; interaction energy.

DOI: 10.1504/IJOGCT.2024.136544

International Journal of Oil, Gas and Coal Technology, 2024 Vol.35 No.2, pp.182 - 204

Received: 22 Apr 2023
Accepted: 17 Aug 2023
Published online: 06 Feb 2024 *

Full-text access for editors Full-text access for subscribers Purchase this article Comment on this article