Multiscale Modeling of the Polymer–Silica Surface Interaction: From Atomistic to Mesoscopic Simulations

Abstract

We propose here to investigate the interaction between cis-1,4 polybutadiene polymer chains and a silica surface. We opt for mesoscopic simulations in order to simulate the polymer chains onto significant length and time scales. We develop realistic coarse-grained (CG) models for this kind of interaction by using a bottom-up approach consisting of developing these effective CG models from atomistic simulations. We investigate then the structural and dynamical properties of polymer chains adsorbing onto a silica surface at different separation distances. We complete this work by studying the adsorption of free polymer chains onto the grafted silica surface as a function of the grafting density. The conformational and the dynamical properties of the free and grafted chains are then determined with respect to the surface coverage.