Dresden 2017 – wissenschaftliches Programm
CPP 22.8: Vortrag
Dienstag, 21. März 2017, 11:45–12:00, ZEU 250
Polymer films deposited on solid surfaces studied with mesoscopic and microscopic models — Jianguo Zhang, Debashish Mukherji, Kurt Kremer, and •Kostas Daoulas — Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany
Polymer films deposited on solid substrates are interesting for basic polymer physics and have numerous industrial applications. Here, to study these systems, we develop  a special particle-based model where polymers are represented as worm-like chains, while non-bonded interactions are defined  via a simple density functional. To specify the functional and the associated parameters, certain thermodynamic properties known from experiments are taken into account. Films of poly(methyl methacrylate) adsorbed onto silica surfaces are chosen as test cases. To validate the mesoscopic model we perform a direct comparison with smaller scale simulations, based on a generic microscopic model representing the same system. The comparison is performed considering observables such as chain-shape, structure of adsorbed layer, statistics of loops, tails, and trains. The two models are found to be consistent with each other. Certain deviations in polymer conformations and structure of adsorbed layer can be rationalized by the simplified description of polymer-surface interactions and liquid structure in the mesoscale model.  Zhang et al, EPJ SP 2016.  Daoulas and Müller, JCP 2006.