Adsorption behavior of carbon dioxide and methane in bituminous coal: A molecular simulation study

Jing You; Li Tian; Chao Zhang; Hongxing Yao; Wu Dou; Bin Fan; Songqing Hu

doi:10.1016/j.cjche.2016.05.008

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Adsorption behavior of carbon dioxide and methane in bituminous coal: A molecular simulation study

Energy, Resources and Environmental Technology | Updated：2026-01-06

- Adsorption behavior of carbon dioxide and methane in bituminous coal: A molecular simulation study
- Adsorption behavior of carbon dioxide and methane in bituminous coal: A molecular simulation study
- 中国化学工程学报（英文版） 2016年24卷第9期页码：1275-1282
- Affiliations：
  
  1. Production Engineering Research Institute in Huabei Oilfield Company of CNPC, Renqiu,China,062552
  2. College of Science, China University of Petroleum(East China),Qingdao,China,266580
  3. Huabei Oilfield Shanxi Coalbed Methane Exploration and Development Branch of CNPC,Changzhi,China,048000
  4. Huabei Oilfield Changzhi Coalbed Methane Exploration and Development Branch of CNPC,Changzhi,China,046000
- Author bio：
- Funds：
- DOI：10.1016/j.cjche.2016.05.008
  中图分类号： 10.1016/j.cjche.2016.05.008
- 纸质出版：2016
- Accepted：
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Jing You, Li Tian, Chao Zhang, 等. Adsorption behavior of carbon dioxide and methane in bituminous coal: A molecular simulation study[J]. 中国化学工程学报（英文版）, 2016,24(9):1275-1282.

Jing You, Li Tian, Chao Zhang, Hongxing Yao, Wu Dou, Bin Fan, Songqing Hu. Adsorption behavior of carbon dioxide and methane in bituminous coal: A molecular simulation study[J]. , 2016, 24(9): 1275-1282.
Jing You, Li Tian, Chao Zhang, 等. Adsorption behavior of carbon dioxide and methane in bituminous coal: A molecular simulation study[J]. 中国化学工程学报（英文版）, 2016,24(9):1275-1282. DOI： 10.1016/j.cjche.2016.05.008.

Jing You, Li Tian, Chao Zhang, Hongxing Yao, Wu Dou, Bin Fan, Songqing Hu. Adsorption behavior of carbon dioxide and methane in bituminous coal: A molecular simulation study[J]. , 2016, 24(9): 1275-1282. DOI： 10.1016/j.cjche.2016.05.008.

摘要

中图分类号:

Abstract

The adsorption behavior of CO

and their mixtures in bituminous coal was investigated in this study. First

a bituminous coal model was built through molecular dynamic (MD) simulations

and it was confirmed to be reasonable by comparing the simulated results with the experimental data. Grand Canonical Monte Carlo (GCMC) simulations were then carried out to investigate the single and binary component adsorption of CO

and CH

with the built bituminous coal model. For the single component adsorption

the isosteric heat of CO

adsorption is greater than that of CH

adsorption. CO

also exhibits stronger electrostatic interactions with the heteroatom groups in the bituminous coal model compared with CH

which can account for the larger adsorption capacity of CO

in the bituminous coal model. In the case of binary adsorption of CO

and CH

mixtures

exhibits the preferential adsorption compared with CH

nder the studied conditions. The adsorption selectivity of CO

exhibited obvious change with increasing pressure. At lower pressure

the adsorption selectivity of CO

shows a rapid decrease with increasing the temperature

whereas it becomes insensitive to temperature at higher pressure. Additionally

the adsorption selectivity of CO

decreases gradually with the increase of the bulk CO

mole fraction and the depth of CO

injection site.

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