Monte Carlo Simulation of the Reactive Formation of Co-Continuous Nanostructured Polymers

Abstract

Structure formation during high-temperature reactive blending of randomly functionalized poly-disperse backbone polymers (such as polyethylene) with end-functionalized graft polymers (such as polyamide 6) forming co-continuous nanostructured microphases was investigated by means of MC simulations using the bond fluctuation algorithm. We compared reacted and non-reacted systems under the same conditions. For the non-reacted system at low temperatures, phase separation was observed. In the system with grafting reactions, macroscopic phase separation was inhibited even if the consumption of reactive sites was only 50%. The calculated structure factor indicates a distinct difference between the two simulation states in accordance with the 3D visualization of the system and the box-counting method.