Yang Mingjun, Koutsos Vasileios, Zaiser Michael
Institute for Materials and Processes, School of Engineering and Electronics, and Centre for Materials Science and Engineering, The University of Edinburgh, Edinburgh EH9 3JL, United Kingdom.
J Phys Chem B. 2005 May 26;109(20):10009-14. doi: 10.1021/jp0442403.
We used force-field-based molecular dynamics to study the interaction between polymers and carbon nanotubes (CNTs). The intermolecular interaction energy between single-walled carbon nanotubes and polymers was computed, and the morphology of polymers adsorbed to the surface of nanotubes was investigated. Furthermore, the "wrapping" of nanotubes by polymer chains was examined. It was found that the specific monomer structure plays a very important role in determining the strength of interaction between nanotubes and polymers. The results of our study suggest that polymers with a backbone containing aromatic rings are promising candidates for the noncovalent binding of carbon nanotubes into composite structures. Such polymers can be used as building blocks in amphiphilic copolymers to promote increased interfacial binding between the CNT and a polymeric matrix.
我们使用基于力场的分子动力学来研究聚合物与碳纳米管（CNT）之间的相互作用。计算了单壁碳纳米管与聚合物之间的分子间相互作用能，并研究了吸附在纳米管表面的聚合物的形态。此外，还考察了聚合物链对纳米管的“包裹”情况。研究发现，特定的单体结构在决定纳米管与聚合物之间相互作用的强度方面起着非常重要的作用。我们的研究结果表明，主链含有芳香环的聚合物有望用于将碳纳米管非共价结合到复合结构中。这类聚合物可用作两亲共聚物的构建单元，以促进碳纳米管与聚合物基体之间界面结合的增强。
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