A Multi-Scale Modeling of CH4 and H2O Adsorption on Coal Molecules and the Water Blocking Effect in Coalbed Methane Extraction

Applied Sciences

卷:9

Congmei Chen¹  Yanhui Yang²  Yuting Wang²  Chunli Yang²  Xueying Zhang²  Bin Fan²  Mengxi Li²  Ling Lin³  Wenjia Luo³ 

[1] National Supercomputing Center in Shenzhen, Shenzhen 518055, China;

[2] PetroChina Huabei Oilfield Company, No. 1 Jianshe Middle Road, Renqiu City, Hebei 062552, China;

[3] School of Chemistry and Chemical Engineering, Southwest Petroleum University, Chengdu 610500, China;

关键词: coalbed methane (CBM);    density functional theory (DFT);    adsorption;    molecular dynamics;    water blocking effect (WBE);   

DOI  :  10.3390/app9163421

来源: DOAJ

【 摘 要 】

Coalbed methane (CBM) is of great economic value. However, at the same time, CBM is facing a multitude of technological challenges. The water blocking effect (WBE) is one of the physical effects that controls the production of CBM. To alleviation WBE, it is necessary to study its mechanisms at the molecular level. In this study, we used a combined first-principles calculation and molecular simulation approach to investigate the adsorption and diffusion of both methane and water in coal. The results suggest that water does not compete with methane in the adsorption on coal surfaces, yet the presence of water significantly slows down the diffusion of methane within the micropores of coal. This work not only explains the fundamental mechanisms of the WBE but also provides a simulation framework for building strategies to alleviate WBE.

【 授权许可】

Unknown