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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); Zhao, YP (reprint author), Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China.
Source PublicationCOMPUTATIONAL MATERIALS SCIENCE
2017-06-01
Volume133Pages:99-107
ISSN0927-0256
AbstractIn 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.
KeywordGraphene Shale Adsorption Isotherms Adsorption Heat Simulations
DOI10.1016/j.commatsci.2017.03.010
Indexed BySCI ; EI
Language英语
WOS IDWOS:000399611200012
WOS KeywordGAS-RESERVOIR ; NATURAL-GAS ; MOLECULAR-DYNAMICS ; CARBON-DIOXIDE ; SYSTEMS ; FLOW ; PERMEABILITY ; NANOPORES ; RECOVERY ; BEHAVIOR
WOS Research AreaMaterials Science
WOS SubjectMaterials Science, Multidisciplinary
Funding OrganizationNational 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)
DepartmentLNM纳/微系统力学与物理力学
Classification二类
Ranking1
Citation statistics
Document Type期刊论文
Identifierhttp://dspace.imech.ac.cn/handle/311007/60556
Collection非线性力学国家重点实验室
Corresponding AuthorZhao, YP (reprint author), Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China.
Recommended Citation
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.
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.
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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