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Theoretical investigation of storage capacity of hydrocarbon gas in sH hydrate

文献类型：期刊论文

作者Liu, Jinxiang1,2,3; Yan, Youguo4; Zhang, Jun4; Xu, Jiafang1; Chen, Gang2; Hou, Jian1
刊名CHEMICAL PHYSICS
出版日期2019-09-01
卷号525页码:8
关键词sH hydrate Cage occupancy Hydrocarbon molecule Stability
ISSN号0301-0104
DOI10.1016/j.chemphys.2019.110393
通讯作者Liu, Jinxiang(sps_liujx@ujn.edu.cn) ; Hou, Jian(houjian@upc.edu.cn)
英文摘要Hydrates are considered an excellent approach for transporting and storing natural gas. In this study, the structural properties and stability of sH hydrates with the inclusion of different hydrocarbon molecules were investigated by performing density functional theory (DFT) calculations and ab initio molecular dynamics (AIMD) simulations. The small and medium cages can encapsulate one methane molecule per cage. The large cage is likely to encapsulate the long straight-chain hydrocarbon molecules than the small hydrocarbon molecules, and the optimum cage occupancy is four methane molecules, three ethane molecules, two propane molecules, two butane molecules, and one pentane molecule, respectively. The presented results provide a much needed molecular insights of sH hydrates and are helpful to promote the development of the hydrate technology for the storage and transport of natural gas.
WOS关键词MOLECULAR-DYNAMICS ; METHANE HYDRATE ; CARBON-DIOXIDE ; AB-INITIO ; TETRAHYDROFURAN ; SIMULATIONS ; STABILITY ; MECHANISM
资助项目Key Laboratory of Gas Hydrate, Guangzhou Institute of Energy Conversion, Chinese Academy of Sciences[Y707kg1001] ; National Natural Science Foundation of China[11504133] ; China Posdoctoral Science Foundation[2017M612376] ; Postdoctoral Application Research Project of Qingdao[2016216] ; National Science Foundation for Distinguished Young Scholars[51625403]
WOS研究方向Chemistry ; Physics
语种英语
WOS记录号WOS:000476587800035
出版者ELSEVIER
资助机构Key Laboratory of Gas Hydrate, Guangzhou Institute of Energy Conversion, Chinese Academy of Sciences ; National Natural Science Foundation of China ; China Posdoctoral Science Foundation ; Postdoctoral Application Research Project of Qingdao ; National Science Foundation for Distinguished Young Scholars
源URL[http://ir.giec.ac.cn/handle/344007/25465]  
专题中国科学院广州能源研究所
通讯作者Liu, Jinxiang; Hou, Jian
作者单位1.China Univ Petr, Coll Petr Engn, State Key Lab Heavy Oil Proc, Qingdao 266580, Shandong, Peoples R China
2.Univ Jinan, Sch Phys & Technol, Jinan 250022, Shandong, Peoples R China
3.Chinese Acad Sci, Guangzhou Inst Energy Convers, Key Lab Gas Hydrate, Guangzhou 510640, Guangdong, Peoples R China
4.China Univ Petr, Sch Mat Sci & Engn, Qingdao 266580, Shandong, Peoples R China
推荐引用方式
GB/T 7714		 Liu, Jinxiang,Yan, Youguo,Zhang, Jun,et al. Theoretical investigation of storage capacity of hydrocarbon gas in sH hydrate[J]. CHEMICAL PHYSICS,2019,525:8.
APA Liu, Jinxiang,Yan, Youguo,Zhang, Jun,Xu, Jiafang,Chen, Gang,&Hou, Jian.(2019).Theoretical investigation of storage capacity of hydrocarbon gas in sH hydrate.CHEMICAL PHYSICS,525,8.
MLA Liu, Jinxiang,et al."Theoretical investigation of storage capacity of hydrocarbon gas in sH hydrate".CHEMICAL PHYSICS 525(2019):8.

入库方式： OAI收割

来源：广州能源研究所

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