Analyzing the effect of chirality and defects on mechanical properties of carbon nanotube reinforced polycarbonate composites using molecular dynamics

Abstract

Abstract This study is mainly focused on predicting the impact of change in chirality and defects in carbon nanotubes (CNTs) on the mechanical properties of CNT reinforced polycarbonate (PC) composites using molecular dynamics (MD) simulations. The effect of single-walled carbon nanotube (SWCNT) reinforcement with different chirality, [three armchair {(5,5), (6,6), (7,7)}, three zigzag {(9,0), (10,0), (12,0)}, and three chiral {(6,4), (7,5), (8,6)}] in PC has been studied using MD simulation. Also, the effect of vacancy and Stone–Wales (SW) defects in CNTs on the mechanical properties of SWCNT-PC composites has also been predicted. It was concluded that for a constant CNT volume fraction (3%), the longitudinal Young’s modulus of armchair SWCNT-PC composites decreases with an increase in (n, n) value by 35.65%. For zigzag and chiral SWCNT-PC composites, the decrease in Young’s modulus was 53.12% and 36% respectively. Vacancy defected SWCNT-PC composites exhibited greater reduction in Young’s modulus in comparison to the SW defected composites. Chiral SWCNT-PC composites showed the highest reduction in Young’s modulus with an increase in the number of defects.