Molecular dynamics simulations on the effects of carbon nanotubes on mechanical properties of bisphenol E cyanate ester validating experimental results

Abstract

This paper presents molecular dynamics (MD) simulations on the effects of carbon nanotubes (CNTs) without and with chemical functionalization, on the mechanical properties of bisphenol E cyanate ester (BECy) – a potential structural resin. Atomistic models of CNTs, functionalized CNTs (fCNTs), BECy resin, CNT-BECy and fCNT-BECy resins with definite quantity of CNT/fCNT are built. Using these atomistic models, mechanical properties of the above nanosystems are estimated through a computational method involving geometric optimization and equilibration through MD by judiciously establishing various parameters. Adoptability of the approach taken up in this work to model and solve complex nanosystems capturing interactions in the interfacial region between CNT/fCNT and the resin to understand the mechanical behaviour has been highlighted. These investigations have yielded interesting and encouraging results to arrive at optimum quantity of CNTs/fCNTs to be added to achieve enhanced mechanical properties of BECy resin that validate the previous experimental studies carried out by the authors infusing similar quantities of CNTs and fCNTs into BECy.