Knowledge Management System Of Guangzhou Institute of Energy Conversion, CAS
| Molecular dynamics simulation of storage hydrogen in hydrate | |
| Li Xiao-Sen | |
| 2007-03-01 | |
| Source Publication | CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
 |
| Volume | 28Issue:3Pages:552-555 |
| Abstract | The structures of hydrogen hydrates with structure I (S I) and structure H (SH), are studied systematically with molecular dynamics simulation, and the stable structures of hydrogen hydrates are obtained. The structures shows the occupation of hydrogen: there are two H, molecules in a small cage and three H-2 molecules in a big cage in S I hydrate; there are two H-2 molecules in a small cage, two H-2 molecules in a middle cage, eleven H, molecules in a big cage in SH hydrate. The radial distribution function (RDF) for hydrogen-hydrogen in each cage of hydrogen hydrate is also investigated. Furthermore, the stable positions of hydrogen in each cage are determined. With these stable positions, the hydrogen storage capability of the hydrate is 5.085% (mass fraction) for S I and 6.467% (mass fraction) for SH. Compared to experiment, it is found that the hydrogen storage capacity of the SH hydrate with the stable structure is most excellent. |
| Subtype | Article |
| Keyword | Hydrate Molecular Dynamics Simulation Hydrogen Storage Stable Structure |
| WOS Headings | Science & Technology ; Physical Sciences |
| WOS Subject Extended | Chemistry |
| WOS Keyword | CLATHRATE HYDRATE ; CLUSTERS |
| Indexed By | SCI |
| Language | 英语 |
| WOS Subject | Chemistry, Multidisciplinary |
| WOS ID | WOS:000245094400037 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.giec.ac.cn/handle/344007/10283 |
| Collection | 中国科学院广州能源研究所 |
| Affiliation | Chinese Acad Sci, Inst Energy Convers, Guangzhou 510640, Peoples R China |
| Recommended Citation GB/T 7714 | Li Xiao-Sen. Molecular dynamics simulation of storage hydrogen in hydrate[J]. CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,2007,28(3):552-555. |
| APA | Li Xiao-Sen.(2007).Molecular dynamics simulation of storage hydrogen in hydrate.CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,28(3),552-555. |
| MLA | Li Xiao-Sen."Molecular dynamics simulation of storage hydrogen in hydrate".CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE 28.3(2007):552-555. |
| Files in This Item: | There are no files associated with this item. | |||||
Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.
Edit Comment