Interactions between Single-Walled Carbon Nanotubes and Polyethylene/Polypropylene/Polystyrene/Poly(phenylacetylene)/Poly(p-phenylenevinylene) Considering Repeat Unit Arrangements and Conformations:  A Molecular Dynamics Simulation Study

Abstract

Although there is plenty of research work being done in the field of carbon nanotube reinforced composite materials, no special attention has been paid to the factors of the polymer's repeat unit arrangement and conformation. In this paper we use molecular dynamics simulation based on a Condensed-phase Optimized Molecular Potentials for Atomistic Simulation Studies (COMPASS) force field to study the interactions between five types of polymers and (10, 10) single-walled carbon nanotubes (SWNTs). When we study the interactions, we pay special attention to the polymer's different repeat unit arrangements and different conformations. We find that the interaction strength between the poly(phenylacetylene) molecules and SWNTs is obviously influenced by these factors, and the degree of the poly(p-phenylenevinylene) wrapping around the SWNT is associated with its repeat unit arrangement. Based on the present simulations, we think that the nanocomposite should have high mechanical properties if the polymer with an appropriate repeat unit arrangement and conformation is used to form the first layer around the SWNT.

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