Thermo-mechanical characterization of multi-walled carbon nanotube reinforced polycarbonate composites: A molecular dynamics approach

The present study aims at examining the mechanical properties of multi-walled carbon nanotubes–polycarbonate composites (MWCNT–PC), through a molecular dynamics (MD) simulation. Composites of MWCNT–PC were modeled using Materials Studio 5.5 software. Multiwall carbon nanotubes (MWCNTs) compositions in polycarbonate (PC) were varied by weight from 0.5% to 10% and also by volume from 2% to 16%. Forcite module in Materials Studio was used for finding mechanical properties. A marked increase in the elastic modulus (up to 89%) has been observed, even with the addition of a small quantity (up to 2 weight %) of MWCNTs. Also, upon addition of about 2 volume % of MWCNTs, the elastic modulus increases by almost 10%. The increase in mechanical properties is found to supplement earlier experimental investigations of these composites using nano-indentation techniques. Better load transfer property of MWCNTs, larger surface area and interaction between reinforcement with base matrix are the suggested reasons for this increase in mechanical properties.