Acta Chimica Sinica ›› 2003, Vol. 61 ›› Issue (12): 1891-1896.

### 受限于不同螺旋性的纳米碳管中水的分子动力学模拟

1. 南京工业大学化工学院
• 出版日期:2003-12-15 发布日期:2003-12-15

### Molecular Dynamics Study of Water Molecules Confined in Carbon Nanotubes with Different Helicity

Wang Jun;Zhu Yu;Zhou Jian;Lu Xiaohua

1. College of Chemical Engineering, Nanjing University of Technology
• Online:2003-12-15 Published:2003-12-15

Recently one promising area of studying nanotubes involves modeling them to mimic real ion channels in biological systems, which may greatly reduce the complexity of modeling ion channels. However, this can only be possible with a comprehensive understanding of the interactions of ion channels (nanotubes) with water molecules. In addition, the properties of a nanolube strongly depend on its helicity, therefore the effect of helicity on behaviors of water molecules confined in nanotubes deserves further investigation. The behaviors of water molecules confined in (6, 6) armchair and (10,0) zigzag type lubes were analyzed by molecular dynamics simulation at 300 K and 1.01 * 10~5 Pa. Static properties including water density profiles inside tubes and dynamic properties such as water transport through tubes were obtained. The effect of potential models on the simulation results was compared. The results indicate that the innate chaiticteristics of such system do not depend on different potential models. Water molecules can flow into hydrophobia carbon lubes to form a stable hydrogen-bonded chain called single file, and spontaneously conduct through tubes as the single file form. Helicity rarely affects static properties of water molecules confined in nanotubes but does influence dynamic properties to some extent. The ability of water conduction through (10,0) zigzag type tube is stronger than that through (6,6) armchair type tube.

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