Integrating PRISM theory and Monte Carlo simulation to study polymer-functionalised particles and polymer nanocomposites

Abstract

Polymer nanocomposites consist of nanoscale additives embedded in a polymer matrix and are widely used in the automobiles, optics and microelectronics industries. Since the composition and the morphology of the polymer nanocomposite impact its macroscopic properties, significant efforts have been made to understand how parameters, such as polymer and nanoparticle chemistries, molecular weight of the matrix polymers and nanoparticle size, help tune the morphology. Theory and simulations have proven to be useful tools in this field due to their ability to link molecular level interactions, the morphology and the macroscopic properties. Due to the computational intensity of molecular simulations of a dense polymer matrix, there has been a strong effort on the theoretical front to develop methodologies that map out equilibrium structure and phase behaviour of polymer nanocomposites over a large parameter space. In this paper, we review the details of the self-consistent polymer reference interaction site model (PRISM)–Monte Carlo (MC) simulation method which integrates theory and simulation to study phase behaviour in polymer nanocomposites. We discuss two specific cases of polymer nanocomposites containing polymer-grafted nanoparticles with chemical and physical heterogeneity in grafts in which this self-consistent PRISM–MC approach has been used to study effective inter-filler interactions and phase behaviour.