Temperature dependence of the transport of single-file water molecules through a hydrophobic channel
文献类型：期刊论文
| 作者 | Su, Jiaye1; Yang, Keda2 |
| 刊名 | Journal of computational chemistry
 |
| 出版日期 | 2016 |
| 卷号 | 37期号:12页码:1043-1047 |
| ISSN号 | 0192-8651 |
| 关键词 | Water Transport Molecular dynamics Carbon nanotube Temperature |
| DOI | 10.1002/jcc.24303 |
| 通讯作者 | Su, jiaye(jysu@iccas.ac.cn) |
| 英文摘要 | Although great effort has been made on the transport properties of water molecules through nanometer channels, our understanding on the effect of some basic parameters are still rather poor. in this article, we use molecular dynamics simulations to study the temperature effect on the transport of single-file water molecules through a hydrophobic channel. of particular interest is that the water flow and average translocation time both exhibit exponential relations with the temperature. based on the continuous-time random-walk model and arrhenius equation, we explore some new physical insights on these exponential behaviors. with the increase of temperature, the water dipoles flip more frequently, since the estimated flipping barrier is less than 2 k(b)t. specifically, the flipping frequency also shows an exponential relation with the temperature. furthermore, the water-water interaction and water occupancy demonstrate linear relations with the temperature, and the water density profiles along the channel axis can be slightly affected by the temperature. these results not only enhance our knowledge about the temperature effect on the single-file water transport, but also have potential implications for the design of controllable nanofluidic machines. (c) 2016 wiley periodicals, inc. |
| WOS关键词 | CARBON NANOTUBES ; HIGHLY-EFFICIENT ; NANOCHANNELS ; SIMULATIONS ; DIAMETER ; DYNAMICS ; SIZE |
| WOS研究方向 | Chemistry |
| WOS类目 | Chemistry, Multidisciplinary |
| 语种 | 英语 |
| 出版者 | WILEY-BLACKWELL |
| WOS记录号 | WOS:000374024200001 |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2374175 |
| 专题 | 计算机网络信息中心 |
| 通讯作者 | Su, Jiaye |
| 作者单位 | 1.Nanjing Univ Sci & Technol, Dept Appl Phys, Nanjing 210094, Jiangsu, Peoples R China 2.Chinese Acad Sci, Dept Supercomp Ctr, Comp Network Informat Ctr, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Su, Jiaye,Yang, Keda. Temperature dependence of the transport of single-file water molecules through a hydrophobic channel[J]. Journal of computational chemistry,2016,37(12):1043-1047. |
| APA | Su, Jiaye,&Yang, Keda.(2016).Temperature dependence of the transport of single-file water molecules through a hydrophobic channel.Journal of computational chemistry,37(12),1043-1047. |
| MLA | Su, Jiaye,et al."Temperature dependence of the transport of single-file water molecules through a hydrophobic channel".Journal of computational chemistry 37.12(2016):1043-1047. |
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