Fluid structure and transport properties of water inside carbon nanotubes
Fluid structure and transport properties of water inside carbon nanotubes
复制标题
碳纳米管内水的流体结构和传输特性
DOI：
10.1063/1.2131070
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发表时间：
2005-12-15
影响因子：
4.4
通讯作者：
Zhang, L
中科院分区：
文献类型：
--
作者：
Liu, YC;Wang, Q;Zhang, L
采用分子动力学模拟方法研究了水在不同直径单壁碳纳米管（CNTs）中的流体结构和输运特性。分析了碳纳米管直径、水密度和温度对水分子分布和输运行为的影响。有趣的是，水分子在（10，10）CNT内部呈螺旋状排列，并且可以清楚地观察到层状分布。结果表明，碳纳米管中的轴向和径向扩散系数远低于体相，且随碳纳米管直径的减小而减小。碳纳米管的轴向导热系数和剪切粘度明显大于体相和径向导热系数和剪切粘度，且随着碳纳米管直径的减小而急剧增大，这与扩散系数形成明显的对比。碳纳米管的内部空间以及水分子与碳纳米管壁之间的相互作用对碳纳米管中水的结构和输运性质起着关键作用。
The fluid structure and transport properties of water confined in single-walled carbon nanotubes (CNTs) with different diameters have been investigated by molecular-dynamics simulation. The effects of CNT diameter, density of water, and temperature on the molecular distributions and transport behaviors of water were analyzed. It is interesting that the water molecules ordered in helix inside the (10, 10) CNT, and the layered distribution was clearly observed. It was found that the axial and radial diffusivities in CNTs were much lower than that of the bulk, and it ever decreased as the diameter of CNT decreases. The axial thermal conductivity and shear viscosity in CNTs are obviously larger than that of the bulk and those in the radial direction, they increase sharply as the diameter of CNT decreases, which is clearly in contrast to the diffusivity. The inner space of CNT and the interactions between water molecules and the confining walls play a key role in the structure and transport properties of water confined in the CNTs.