Kinetics of water filling the hydrophobic channels of narrow carbon nanotubes studied by molecular dynamics simulations
文献类型：期刊论文
| 作者 | Wu, KF ; Zhou, B ; Xiu, P ; Qi, WP ; Wan, RZ ; Fang, HP |
| 刊名 | JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2010 |
| 卷号 | 133期号:20页码:6 |
| ISSN号 | 0021-9606 |
| 通讯作者 | Fang, HP (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, POB 800-204, Shanghai 201800, Peoples R China |
| 英文摘要 | The kinetics of water filling narrow single-walled carbon nanotubes was studied using molecular dynamics simulations. The time required to fully fill a nanotube was linear with respect to the tube length. We observed that water molecules could enter into nanotubes of different lengths, either from one end or from both ends. The probability of having a nanotube filled completely from both ends increased exponentially with the tube length. For short tubes, filling usually proceeded from only one end. For long tubes, filling generally proceeded from both tube ends over three stages, i.e., filling from one end, filling from both ends, and filling from both ends with the dipole reorientation of water molecules to give a concerted ordering within the fully filled tube. The water molecules in the partially filled nanotube were hydrogen bonded similarly to those in the fully filled nanotube. Simulations for the reference Lennard-Jones fluid without hydrogen bonds were also performed and showed that the filling behavior of water molecules can be attributed to strong intermolecular hydrogen bonding. (C) 2010 American Institute of Physics. [doi:10.1063/1.3509396] |
| 学科主题 | Physics |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000285005200014 |
| 公开日期 | 2012-04-11 |
| 源URL | [http://ir.sinap.ac.cn/handle/331007/6957]  |
| 专题 | 上海应用物理研究所_中科院上海应用物理研究所2004-2010年 |
| 推荐引用方式 GB/T 7714 | Wu, KF,Zhou, B,Xiu, P,et al. Kinetics of water filling the hydrophobic channels of narrow carbon nanotubes studied by molecular dynamics simulations[J]. JOURNAL OF CHEMICAL PHYSICS,2010,133(20):6. |
| APA | Wu, KF,Zhou, B,Xiu, P,Qi, WP,Wan, RZ,&Fang, HP.(2010).Kinetics of water filling the hydrophobic channels of narrow carbon nanotubes studied by molecular dynamics simulations.JOURNAL OF CHEMICAL PHYSICS,133(20),6. |
| MLA | Wu, KF,et al."Kinetics of water filling the hydrophobic channels of narrow carbon nanotubes studied by molecular dynamics simulations".JOURNAL OF CHEMICAL PHYSICS 133.20(2010):6. |
入库方式： OAI收割
来源：上海应用物理研究所
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。