Molecular Dynamics Simulation Study on the Carbon Nanotube Interacting with a Polymer

Bulletin of the Korean chemical society

Joonkyung Jang¹  Shabeer A. Mian¹  Leton C. Saha¹ 

关键词: Carbon nanotube;    Polymer;    Molecular dynamics simulation;    Deformation;    Binding energy;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

Using molecular dynamics simulation method, we studied the carbon nanotube (CNT) non-covalently interacting with a polymer. As the polymer coiled around the CNT, the diameter of CNT deformed by more than 40% of its original value within 50 ps. By considering three different polymers, we conclude that the interaction between the CNT and polymer is governed by the number of repeating units in the polymer, not by the molecular weight of polymer.

【 授权许可】

Unknown