Molecular dynamics simulation of polymer/carbon nanotube composites

Molecular dynamics simulations of polymer/carbon nanotube (CNT) composites, composed of a single-wall (10,10) CNT in two different amorphous polymer matrices: poly(methyl methacrylate) and poly{(m-phenylene-vinylene)-co-[(2,5-dioctoxy-p-phenylene) vinylene]} were performed with different volume fractions. Simulation results support the idea that it is possible to use CNTs to mechanically reinforce an appropriate polymer matrix, especially in the longitudinal direction of the nanotube. The comparison of the simulation results with the macroscopic rule of mixtures for composite systems showed that for strong interfacial interactions, there can be large deviations of results from the rule of mixtures. In order to verify the present study, the results obtained were compared with those given by Elliott and Han (2007) who have used Cerius software for predicting the mechanical properties. © 2013 by Begell House, Inc.