Conjugated Biopolymer-assisted the Binding of Polypropylene Toward Single-walled Carbon Nanotube: A Molecular Dynamics Simulation

Abstract

Nowadays the nanocomposite materials have shown to be the key applications in a wide range of industries due to their unique properties such as thermal and electrical properties. Polymer/carbon nanotube (CNT) nanocomposite is one of interesting nanocomposite materials manufactured for improving mechanical, thermal and electrical properties of polymer. Unfortunately, polypropylene (PP)/CNT preparation is difficult because of CNT dispersion and aggregation. In this study, amylose (AMY) and chitosan (CS) are selected in order to study how biopolymer could diminish such problems by non-covalent modification on outer surface of single-walled CNT using molecular dynamics (MD) simulations. The results reveal that AMY can induce the atactic, isotactic and syndiotactic PPs contacting with CNT exterior surface in spiral-shape, while these PPs are aligned in snake-shape by CS modification instead. Additionally, electrostatic force is the main interaction for a complexation of CNT/biopolymer/PPs.