Monte Carlo simulation of an associating fluid model to describe polymerization in polycaprolactone diols: The role of attractive sites of variable range

Abstract

In this work we study the clustering of hard spheres (HS) with associating square-well (SW) sites of variable range as a model of polymerization process, like the ring-opening polymerization of the ϵ-caprolactone. We present a systematic Monte Carlo (MC) computer simulation study of the effects of the interaction parameters on the cluster morphology, characterized by the fractal dimension, and compared with experimental results for the poly(ϵ-caprolactone). The cluster morphology depends on the length and energy scales of the system and both can be related to the intrinsic properties of propagating species.