Theoretical investigation of storage capacity of hydrocarbon gas in sH hydrate

doi:10.1016/j.chemphys.2019.110393

GIEC OpenIR

	Theoretical investigation of storage capacity of hydrocarbon gas in sH hydrate
	Liu, Jinxiang 1,2,3; Yan, Youguo 4; Zhang, Jun 4; Xu, Jiafang 1; Chen, Gang 2; Hou, Jian 1
	2019-09-01
发表期刊	CHEMICAL PHYSICS
ISSN	0301-0104
卷号	525 页码:8
通讯作者	Liu, Jinxiang(sps_liujx@ujn.edu.cn) ; Hou, Jian(houjian@upc.edu.cn)
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.
关键词	sH hydrate Cage occupancy Hydrocarbon molecule Stability
DOI	10.1016/j.chemphys.2019.110393
关键词[WOS]	MOLECULAR-DYNAMICS ; METHANE HYDRATE ; CARBON-DIOXIDE ; AB-INITIO ; TETRAHYDROFURAN ; SIMULATIONS ; STABILITY ; MECHANISM
收录类别	SCI
语种	英语
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
项目资助者	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
WOS类目	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS记录号	WOS:000476587800035
出版者	ELSEVIER
引用统计	被引频次：8[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.giec.ac.cn/handle/344007/25466
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
第一作者单位	中国科学院广州能源研究所
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.