Studying PMMA films on silica surfaces with generic microscopic and mesoscale models

Abstract

Polymer films on solid substrates present significant interest for fundamental polymer physics and industrial applications. For their mesoscale study, we develop a hybrid particle-based representation where polymers are modeled as worm-like chains and non-bonded interactions are introduced through a simple density functional. The mesoscale description is parameterized to match a generic microscopic model, which nevertheless can represent real materials. Choosing poly (methyl methacrylate) adsorbed on silica as a case study, the consistency of both models in describing conformational and structural properties in polymer films is investigated. We compare selected quantifiers of chain-shape, the structure of the adsorbed layer, as well as the statistics of loops, tails, and trains. Overall, the models are found to be consistent with each other. Some deviations in conformations and structure of adsorbed layer can be attributed to the simplified description of polymer/surface interactions and local liquid packing in the mesoscale model. These results are encouraging for a future development of pseudo-dynamical schemes, parameterizing the kinetics in the hybrid model via the dynamics of the generic microscopic model.