Using graphene to simplify the adsorption of methane on shale in MD simulations

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	Using graphene to simplify the adsorption of methane on shale in MD simulations
	Lin K; Yuan QZ(袁泉子); Zhao YP(赵亚溥)
刊名	COMPUTATIONAL MATERIALS SCIENCE
	2017-06-01
卷号	133 页码:99-107
关键词	Graphene Shale Adsorption isotherms Adsorption heat Simulations
ISSN号	0927-0256
中文摘要	In this paper we explored material similarity between graphene and shale for methane (CH4) adsorption in the shale gas recovery simulations. The reasons of choosing graphene to model shale have been clarified. Through theoretical analysis we obtained the attenuation law of interaction potential between CH4 and multilayer graphene. It indicates the adsorption energy of CH4 on monolayer graphene is closest to that on shale. The limiting heat of adsorption of CH4 on graphene was calculated by molecular dynamics (MD) simulation. The adsorption isotherms and adsorption heats on the monolayer graphene whose width of the slit pore ranges from 2 nm to 11 nm were calculated by using grand canonical Monte Carlo (GCMC) simulations at different temperatures. The computed adsorption heat is validated by experimental data which indicates that the adsorption properties of CH4 on shale are quite similar with that of CH4 on graphene. Our study may provide a direct evidence of using graphene in modeling shale in simulating the shale gas adsorption/ desorption. (C) 2017 Elsevier B.V. All rights reserved.
类目[WOS]	Materials Science, Multidisciplinary
研究领域[WOS]	Materials Science
关键词[WOS]	GAS-RESERVOIR ; NATURAL-GAS ; MOLECULAR-DYNAMICS ; CARBON-DIOXIDE ; SYSTEMS ; FLOW ; PERMEABILITY ; NANOPORES ; RECOVERY ; BEHAVIOR
收录类别	SCI ; EI
语种	英语
WOS记录号	WOS:000399611200012
内容类型	期刊论文
源URL	[http://dspace.imech.ac.cn/handle/311007/60556]
专题	力学研究所_非线性力学国家重点实验室
推荐引用方式 GB/T 7714	Lin K,Yuan QZ,Zhao YP. Using graphene to simplify the adsorption of methane on shale in MD simulations[J]. COMPUTATIONAL MATERIALS SCIENCE,2017,133:99-107.
APA	Lin K,袁泉子,&赵亚溥.(2017).Using graphene to simplify the adsorption of methane on shale in MD simulations.COMPUTATIONAL MATERIALS SCIENCE,133,99-107.
MLA	Lin K,et al."Using graphene to simplify the adsorption of methane on shale in MD simulations".COMPUTATIONAL MATERIALS SCIENCE 133(2017):99-107.