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

›› 2016, Vol. 24 ›› Issue (9): 1275-1282.

• Energy, Resources and Environmental Technology • 上一篇下一篇

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

Jing You¹, Li Tian², Chao Zhang², Hongxing Yao³, Wu Dou⁴, Bin Fan⁴, Songqing Hu²

1 Production Engineering Research Institute in Huabei Oilfield Company of CNPC, Renqiu 062552, China;
2 College of Science, China University of Petroleum(East China), Qingdao 266580, China;
3 Huabei Oilfield Shanxi Coalbed Methane Exploration and Development Branch of CNPC, Changzhi 048000, China;
4 Huabei Oilfield Changzhi Coalbed Methane Exploration and Development Branch of CNPC, Changzhi 046000, China

收稿日期:2015-11-05 修回日期:2016-03-31 出版日期:2016-09-28 发布日期:2016-11-11
通讯作者: Songqing Hu,Tel./fax:+86 532 86983170.E-mail address:ccupc@upc.edu.cn
基金资助:
Supported by the CNPC Huabei Oilfield Science and Technology Development Project (HBYT-CYY-2014-JS-378, HBYT-CYY-2015-JS-47).

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

Jing You¹, Li Tian², Chao Zhang², Hongxing Yao³, Wu Dou⁴, Bin Fan⁴, Songqing Hu²

1 Production Engineering Research Institute in Huabei Oilfield Company of CNPC, Renqiu 062552, China;
2 College of Science, China University of Petroleum(East China), Qingdao 266580, China;
3 Huabei Oilfield Shanxi Coalbed Methane Exploration and Development Branch of CNPC, Changzhi 048000, China;
4 Huabei Oilfield Changzhi Coalbed Methane Exploration and Development Branch of CNPC, Changzhi 046000, China

Received:2015-11-05 Revised:2016-03-31 Online:2016-09-28 Published:2016-11-11
Supported by:
Supported by the CNPC Huabei Oilfield Science and Technology Development Project (HBYT-CYY-2014-JS-378, HBYT-CYY-2015-JS-47).

摘要/Abstract

摘要： The adsorption behavior of CO₂, CH₄ 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 CO₂ and CH₄ with the built bituminous coal model. For the single component adsorption, the isosteric heat of CO₂ adsorption is greater than that of CH₄ adsorption. CO₂ also exhibits stronger electrostatic interactions with the heteroatom groups in the bituminous coal model compared with CH₄, which can account for the larger adsorption capacity of CO₂ in the bituminous coal model. In the case of binary adsorption of CO₂ and CH₄ mixtures, CO₂ exhibits the preferential adsorption compared with CH₄ under the studied conditions. The adsorption selectivity of CO₂ exhibited obvious change with increasing pressure. At lower pressure, the adsorption selectivity of CO₂ shows a rapid decrease with increasing the temperature, whereas it becomes insensitive to temperature at higher pressure. Additionally, the adsorption selectivity of CO₂ decreases gradually with the increase of the bulk CO₂ mole fraction and the depth of CO₂ injection site.

关键词: Bituminous coal model, Adsorption selectivity, Enhanced coal bed methane recovery, Carbon dioxide sequestration, Molecular simulation

Abstract: The adsorption behavior of CO₂, CH₄ 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 CO₂ and CH₄ with the built bituminous coal model. For the single component adsorption, the isosteric heat of CO₂ adsorption is greater than that of CH₄ adsorption. CO₂ also exhibits stronger electrostatic interactions with the heteroatom groups in the bituminous coal model compared with CH₄, which can account for the larger adsorption capacity of CO₂ in the bituminous coal model. In the case of binary adsorption of CO₂ and CH₄ mixtures, CO₂ exhibits the preferential adsorption compared with CH₄ under the studied conditions. The adsorption selectivity of CO₂ exhibited obvious change with increasing pressure. At lower pressure, the adsorption selectivity of CO₂ shows a rapid decrease with increasing the temperature, whereas it becomes insensitive to temperature at higher pressure. Additionally, the adsorption selectivity of CO₂ decreases gradually with the increase of the bulk CO₂ mole fraction and the depth of CO₂ injection site.

Key words: Bituminous coal model, Adsorption selectivity, Enhanced coal bed methane recovery, Carbon dioxide sequestration, Molecular simulation

中图分类号:

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.

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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

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