Molecular modeling study of the structure and stability of polymer/carbon nanotube interfaces
Molecular modeling study of the structure and stability of polymer/carbon nanotube interfaces
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DOI：
10.1016/j.polymer.2012.09.042
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发表时间：
2012-11-09
期刊：
影响因子：
4.6
通讯作者：
Lazzaroni, Roberto
中科院分区：
文献类型：
--
作者：
Minoia, Andrea;Chen, Liping;Lazzaroni, Roberto
提出了一种表征聚合物链和碳纳米管界面的形态和能量特性的分子建模策略，并将其应用于聚乙烯/碳纳米管（PE/CNT）界面。研究了聚合物分子量、纳米管结构和直径、纳米管功能化等参数对聚合物链吸附和稳定性的影响。发现聚合物链在CNT表面上形成规则的层状结构，这可以作为聚合物在纳米管周围组织的模板。此外，纳米管直径和羟基的存在明显影响PE链的吸附：界面稳定性随着碳表面的曲率而降低，而管壁上存在的化学基团在空间上阻碍了片状结构的形成。最后，一个集群的PE链（代表聚合物熔体）与纳米管相互作用的行为进行了比较，一个单一的链。(c)2012爱思唯尔有限公司版权所有。
A molecular modeling strategy is proposed to characterize the morphological and energetic properties polymer chains and carbon nanotubes interfaces and is applied to polyethylene/carbon nanotubes (PE/CNT) interfaces. The influence on the polymer chain adsorption and stability of a number of parameters (polymer molecular weight, nanotube structure and diameter, nanotube functionalization) is examined. The polymer chains are found to form regular lamellar-type structures on the CNT surface, which may act as template for the organization of the polymer around the nanotubes. Also, the nanotube diameter and the presence of hydroxyl groups clearly affect the PE chain adsorption: the interface stability decreases with the curvature of the carbon surface, while the chemical groups present on the tube wall sterically hinder the formation of the lamellar structures. Finally, the behavior of a cluster of PE chains (representing a polymer melt) interacting with the nanotube is compared to that of a single chain. (c) 2012 Elsevier Ltd. All rights reserved.