| Molecular dynamics simulation on the decomposition of type SII hydrogen hydrate and the performance of tetrahydrofuran as a stabiliser | |
| Geng, Chun-Yu1,2; Han, Qing-Zhen1; Wen, Hao1; Dai, Zhen-Yu3; Song, Chun-Hua4; Wen, H | |
| 2010 | |
| Source Publication | MOLECULAR SIMULATION
 |
| ISSN | 0892-7022 |
| Volume | 36Issue:6Pages:474-483 |
| Abstract | Molecular dynamics simulation is used to study the decomposition and stability of SII hydrogen and hydrogen/tetrahydrofuran (THF) hydrates at 150 K, 220 K and 100 bar. The modelling of the microscopic decomposition process of hydrogen hydrate indicates that the decomposition of hydrogen hydrate is led by the diffusive behaviour of H(2) molecules. The hydrogen/THF hydrate presents higher stability, by comparing the distributions of the tetrahedral angle of H(2)O molecules, radial distribution functions of H(2)O molecules and mean square displacements or diffusion coefficients of H(2)O and H(2) molecules in hydrogen hydrate with those in hydrogen/THF hydrate. It is also found that the resistance of the diffusion behaviour of H(2)O and H(2) molecules can be enhanced by encaging THF molecules in the (5(12)6(4)) cavities. Additionally, the motion of THF molecules is restricted due to its high interaction energy barrier. Accordingly, THF, as a stabiliser, is helpful in increasing the stability of hydrogen hydrate. |
| Keyword | Gas Hydrate Molecular Dynamics Stability Decomposition Clathrate |
| Subtype | Article |
| WOS Headings | Science & Technology ; Physical Sciences |
| DOI | 10.1080/08927021003664041 |
| Indexed By | SCI |
| Language | 英语 |
| WOS Keyword | CLATHRATE HYDRATE ; THERMODYNAMIC STABILITY ; CLUSTERS |
| WOS Research Area | Chemistry ; Physics |
| WOS Subject | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
| WOS ID | WOS:000277544000009 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Version | 出版稿 |
| Identifier | http://ir.ipe.ac.cn/handle/122111/6251 |
| Collection | 多相复杂系统国家重点实验室 |
| Corresponding Author | Wen, H |
| Affiliation | 1.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China 2.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China 3.SINOPEC, Res Inst Petr Proc, Beijing 100083, Peoples R China 4.Shandong Univ, Marine Coll, Weihai 264209, Peoples R China |
| Recommended Citation GB/T 7714 | Geng, Chun-Yu,Han, Qing-Zhen,Wen, Hao,et al. Molecular dynamics simulation on the decomposition of type SII hydrogen hydrate and the performance of tetrahydrofuran as a stabiliser[J]. MOLECULAR SIMULATION,2010,36(6):474-483. |
| APA | Geng, Chun-Yu,Han, Qing-Zhen,Wen, Hao,Dai, Zhen-Yu,Song, Chun-Hua,&Wen, H.(2010).Molecular dynamics simulation on the decomposition of type SII hydrogen hydrate and the performance of tetrahydrofuran as a stabiliser.MOLECULAR SIMULATION,36(6),474-483. |
| MLA | Geng, Chun-Yu,et al."Molecular dynamics simulation on the decomposition of type SII hydrogen hydrate and the performance of tetrahydrofuran as a stabiliser".MOLECULAR SIMULATION 36.6(2010):474-483. |
| Files in This Item: | ||||||
| File Name/Size | DocType | Version | Access | License | ||
| 20131128-1365-复件 089（857KB） | 限制开放 | CC BY-NC-SA | Application Full Text | |||
Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.
Edit Comment