Using graphene to simplify the adsorption of methane on shale in MD simulations
文献类型：期刊论文
| 作者 | Lin K ; Yuan QZ(袁泉子); Zhao YP(赵亚溥)
|
| 刊名 | COMPUTATIONAL MATERIALS SCIENCE
 |
| 出版日期 | 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 |
| 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. |
入库方式： OAI收割
来源：力学研究所
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