Longhurst M J, Quirke N
Department of Chemistry, Imperial College of Science, Technology and Medicine, South Kensington SW7 2AY, United Kingdom.
J Chem Phys. 2006 Jun 21;124(23):234708. doi: 10.1063/1.2205852.
We investigate, using molecular dynamics, the effect on the radial breathing mode (RBM) frequency of immersion in water for a range of single-walled carbon nanotubes. We find that nanotube-water interactions are responsible for an upshift in the RBM frequency of the order of 4-10 wave numbers. The upshift is comprised of two components: increased hydrostatic pressure on the nanotube due to curvature effects, and the dynamic coupling of the RBM with its solvation shell. In contrast to much of the current literature, we find that the latter of the two effects is dominant. This could serve as an innovative tool for determining the interaction potential between nanotubes/graphitic surfaces and fluids.
我们使用分子动力学方法，研究了一系列单壁碳纳米管浸入水中对其径向呼吸模式（RBM）频率的影响。我们发现，纳米管与水的相互作用导致RBM频率升高了4 - 10波数左右。这种频率升高由两个部分组成：由于曲率效应，纳米管上的静水压力增加；以及RBM与其溶剂化层的动态耦合。与当前许多文献不同的是，我们发现这两种效应中后者占主导。这可以作为一种创新工具，用于确定纳米管/石墨表面与流体之间的相互作用势。
