Molecular Simulation of the Potential of Methane Reoccupation during the Replacement of Methane Hydrate by CO2
文献类型：期刊论文
| 作者 | Geng, Chun-Yu1,2; Wen, Hao1; Zhou, Han3 |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY A
 |
| 出版日期 | 2009-05-07 |
| 卷号 | 113期号:18页码:5463-5469 |
| 关键词 | CARBON-DIOXIDE CLATHRATE-HYDRATE DYNAMICS SIMULATION PHASE-EQUILIBRIA ENERGY RESOURCE DEEP OCEAN EXPLOITATION STABILITY DENSITY STORAGE |
| ISSN号 | 1089-5639 |
| 通讯作者 | Wen, H |
| 英文摘要 | Molecular dynamics simulations and stabilization energy calculations are performed in this work in order to understand the stability of CH4 hydrate, CO2 hydrate, and CH4-CO2 mixed hydrate. The model systems of fully occupied type SI CH4 hydrate, CO2 hydrate, and CH4-CO2 mixed hydrate are prepared in a simulation box of 2 x 2 x 2 unit cell with periodic boundary conditions. The MD simulation results reveal that the CH4-CO2 mixed hydrate is the most stable one in above three hydrates. The stabilization energy calculations of small and large cavities occupied by CH4 and CO2 show that the CO2 molecule is less Suitable for the small cavity because of its larger size compared with the CH4 molecule but is more Suitable for the large cavity. The results in this work can also explain the possibility of CH4 molecule in reoccupying the small cavity during the replacement of CH4 hydrate by CO2, from the hydrate stability point of view. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
| 研究领域[WOS] | Chemistry ; Physics |
| 关键词[WOS] | CARBON-DIOXIDE ; CLATHRATE-HYDRATE ; DYNAMICS SIMULATION ; PHASE-EQUILIBRIA ; ENERGY RESOURCE ; DEEP OCEAN ; EXPLOITATION ; STABILITY ; DENSITY ; STORAGE |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000265631000025 |
| 公开日期 | 2013-12-09 |
| 版本 | 出版稿 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/6671]  |
| 专题 | 过程工程研究所_多相复杂系统国家重点实验室 |
| 作者单位 | 1.Chinese Acad Sci, State Key Lab Multi Phase Complex Syst, Inst Proc Engn, 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 |
| 推荐引用方式 GB/T 7714 | Geng, Chun-Yu,Wen, Hao,Zhou, Han. Molecular Simulation of the Potential of Methane Reoccupation during the Replacement of Methane Hydrate by CO2[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2009,113(18):5463-5469. |
| APA | Geng, Chun-Yu,Wen, Hao,&Zhou, Han.(2009).Molecular Simulation of the Potential of Methane Reoccupation during the Replacement of Methane Hydrate by CO2.JOURNAL OF PHYSICAL CHEMISTRY A,113(18),5463-5469. |
| MLA | Geng, Chun-Yu,et al."Molecular Simulation of the Potential of Methane Reoccupation during the Replacement of Methane Hydrate by CO2".JOURNAL OF PHYSICAL CHEMISTRY A 113.18(2009):5463-5469. |
入库方式： OAI收割
来源：过程工程研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。