Knowledge Management System Of Guangzhou Institute of Energy Conversion, CAS
| Theoretical investigation of storage capacity of hydrocarbon gas in sH hydrate | |
| Liu, Jinxiang1,2,3; Yan, Youguo4; Zhang, Jun4; Xu, Jiafang1; Chen, Gang2; Hou, Jian1 | |
| 2019-09-01 | |
| Source Publication | CHEMICAL PHYSICS
 |
| ISSN | 0301-0104 |
| Volume | 525Pages:8 |
| Corresponding Author | Liu, Jinxiang(sps_liujx@ujn.edu.cn) ; Hou, Jian(houjian@upc.edu.cn) |
| Abstract | 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. |
| Keyword | sH hydrate Cage occupancy Hydrocarbon molecule Stability |
| DOI | 10.1016/j.chemphys.2019.110393 |
| WOS Keyword | MOLECULAR-DYNAMICS ; METHANE HYDRATE ; CARBON-DIOXIDE ; AB-INITIO ; TETRAHYDROFURAN ; SIMULATIONS ; STABILITY ; MECHANISM |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | 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 Research Area | Chemistry ; Physics |
| Funding Organization | 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 Subject | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
| WOS ID | WOS:000476587800035 |
| Publisher | ELSEVIER |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.giec.ac.cn/handle/344007/25466 |
| Collection | 中国科学院广州能源研究所 |
| Corresponding Author | Liu, Jinxiang; Hou, Jian |
| Affiliation | 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 |
| First Author Affilication | GuangZhou Institute of Energy Conversion,Chinese Academy of Sciences |
| Recommended Citation 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. |
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