Kumar Sunil, Pattanayek Sudip K, Pereira Gerald G
Department of Chemical Engineering, Indian Institute of Technology, New Delhi 110016, India.
CSIRO Mathematics, Informatics and Statistics, Private Bag 33, Clayton South 3169, Australia.
J Chem Phys. 2015 Mar 21;142(11):114901. doi: 10.1063/1.4914463.
Molecular dynamics simulations are performed to investigate the stable morphologies of semi-flexible polymer chains within a single wall carbon nanotube (CNT). We characterize these morphologies with a variety of measures. Due to the different curvature inside the CNT to outside, there are increased numbers of polymer-CNT bead contacts for polymers which reside inside the CNT. A sufficiently long polymer chain first adsorbs on the exterior of the nanotube and subsequently moves inside the cavity of the nanotube. At equilibrium, the polymer configuration consists of a central stem surrounded by helically wrapped layers. Sections of the polymer outside the CNT have helical conformations (for CNTs of small radius) or circular arrangements (for CNTs of larger radius). Polymers encapsulated within the CNT have an increased chirality due to packing of the beads and this chirality is further enhanced for moderately stiff chains.
进行分子动力学模拟以研究单壁碳纳米管（CNT）内半柔性聚合物链的稳定形态。我们用多种方法对这些形态进行表征。由于碳纳米管内部与外部曲率不同，位于碳纳米管内部的聚合物与碳纳米管珠子的接触数量增加。足够长的聚合物链首先吸附在纳米管外部，随后进入纳米管腔内。在平衡状态下，聚合物构型由一个被螺旋缠绕层包围的中心主干组成。碳纳米管外部的聚合物部分具有螺旋构象（对于小半径的碳纳米管）或圆形排列（对于大半径的碳纳米管）。封装在碳纳米管内的聚合物由于珠子的堆积而具有增加的手性，并且对于中等刚性的链，这种手性会进一步增强。
