| 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); Zhao, YP (reprint author), Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China.
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| 发表期刊 | COMPUTATIONAL MATERIALS SCIENCE
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| 2017-06-01
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| 卷号 | 133页码:99-107 |
| ISSN | 0927-0256
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| 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. |
| 关键词 | Graphene
Shale
Adsorption Isotherms
Adsorption Heat
Simulations
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| DOI | 10.1016/j.commatsci.2017.03.010
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| 收录类别 | SCI
; EI
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| 语种 | 英语
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| WOS记录号 | WOS:000399611200012
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| 关键词[WOS] | GAS-RESERVOIR
; NATURAL-GAS
; MOLECULAR-DYNAMICS
; CARBON-DIOXIDE
; SYSTEMS
; FLOW
; PERMEABILITY
; NANOPORES
; RECOVERY
; BEHAVIOR
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| WOS研究方向 | Materials Science
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| WOS类目 | Materials Science, Multidisciplinary
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| 项目资助者 | National Natural Science Foundation of China (NSFC)(U1562105)
; Chinese Academy of Sciences (CAS) through CAS Interdisciplinary Innovation Team Project
; CAS Key Research Program of Frontier Sciences(QYZDJ-SSW-JSC019)
; CAS Strategic Priority Research Program(XDB22040401)
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| 课题组名称 | LNM纳/微系统力学与物理力学
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| 论文分区 | 二类
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| 力学所作者排名 | 1
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| 引用统计 |
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| 文献类型 | 期刊论文
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| 条目标识符 | http://dspace.imech.ac.cn/handle/311007/60556
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| 专题 | 非线性力学国家重点实验室
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| 通讯作者 | Zhao, YP (reprint author), Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China. |
推荐引用方式
GB/T 7714 |
Lin K,Yuan QZ,Zhao YP,et al. Using graphene to simplify the adsorption of methane on shale in MD simulations[J]. COMPUTATIONAL MATERIALS SCIENCE,2017,133:99-107.
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| APA |
Lin K,袁泉子,赵亚溥,&Zhao, YP .(2017).Using graphene to simplify the adsorption of methane on shale in MD simulations.COMPUTATIONAL MATERIALS SCIENCE,133,99-107.
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| 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.
|
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