Small-molecule gas sorption and diffusion in coal: Molecular simulation

doi:10.1016/j.energy.2010.03.028

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	Small-molecule gas sorption and diffusion in coal: Molecular simulation
	Fang, Zhiming 1; Li, Xiaochun1 ; Hu, Haixiang 1; Li, Qianshu 2; Wei, Ning 1
刊名	ENERGY
	2010
卷号	35 期号:7 页码:2939-2944
关键词	Coal Sorption and diffusion Enhanced coalbed methane recovery Coalbed methane Molecular simulation
ISSN号	0360-5442
DOI	10.1016/j.energy.2010.03.028
英文摘要	Injections of carbon dioxide (CO(2)) into unmineable coalbeds can both enhance coalbed methane recovery (ECBM), a high-efficiency energy, and realize underground storage of CO(2). In these processes, the diffusion and sorption of methane (CH(4)) and carbon dioxide are key dominant processes. In this study, the diffusion and sorption behavior of CH(4) and CO(2) in coal are investigated and compared based on molecular simulation. The calculated diffusion coefficient of CO(2) was in the order of 10(-9) m(2)/s, which is reasonably close to the experimental result. The sorption isotherms were obtained using the grand canonical Monte Carlo method. Coal tended to adsorb more CO(2) than CH(4) at a given temperature and pressure. The sorption heat of CO(2) was larger than that of CH(4) (7.9 and 5.8 kcal/mol respectively), accounting for the fact that the CH(4) adsorbed in the coal seam could be replaced by CO(2). This presents an alternative method for directly studying the interactions between coal macromolecule and small-molecule gases under various external environments. (C) 2010 Elsevier Ltd. All rights reserved.
WOS研究方向	Thermodynamics ; Energy & Fuels
语种	英语
出版者	PERGAMON-ELSEVIER SCIENCE LTD
WOS记录号	WOS:000279410500024
内容类型	期刊论文
源URL	[http://119.78.100.198/handle/2S6PX9GI/3235]
专题	岩土力学所知识全产出_期刊论文国家重点实验室知识产出_期刊论文
作者单位	1.Chinese Acad Sci, Inst Rock & Soil Mech, State Key Lab Geomech & Geotech Engn; 2.Beijing Inst Technol, Inst Chem Phys
推荐引用方式 GB/T 7714	Fang, Zhiming,Li, Xiaochun,Hu, Haixiang,et al. Small-molecule gas sorption and diffusion in coal: Molecular simulation[J]. ENERGY,2010,35(7):2939-2944.
APA	Fang, Zhiming,Li, Xiaochun,Hu, Haixiang,Li, Qianshu,&Wei, Ning.(2010).Small-molecule gas sorption and diffusion in coal: Molecular simulation.ENERGY,35(7),2939-2944.
MLA	Fang, Zhiming,et al."Small-molecule gas sorption and diffusion in coal: Molecular simulation".ENERGY 35.7(2010):2939-2944.