Dresden 2014 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 16: Interfaces and Thin Films II
CPP 16.11: Vortrag
Dienstag, 1. April 2014, 12:15–12:30, ZEU 114
Hierarchical multiscale modelling of polystyrene-gold interfaces — •Karen Johnston1, Vagelis Harmandaris2, and Kurt Kremer3 — 1Department of Chemical and Process Engineering, University of Strathclyde, Glasgow, United Kingdom — 2Department of Applied Mathematics, University of Crete, Heraklion, Greece — 3Max Planck Institute for Polymer Research, Mainz, Germany
Polystyrene films between two parallel gold surfaces were studied using hierarchical multiscale modelling. Classical all-atom (AA) polymer-surface interface potentials were developed based on density functional theory calculations that account for van der Waals forces [1]. AA molecular dynamics simulations were then used to study the structure and dynamics of 10mer polystyrene thin films up to 10 nm thick [2]. To study longer chains and thicker films a coarse-grained (CG) model was used [3] and the CG surface potentials were developed based on all-atom potential of mean force calculations. The structural properties of the CG and AA simulations were compared for a 5 nm film of 10mer polystyrene and the results were in good agreement. The CG model was used to simulate 10 and 20 nm films for chain lengths of up to 200mer and the dependence of the structure and interphase width on chain length were investigated [4]. The effect of the CG interface potentials on the polymer dynamics near the surface will be discussed.
[1] Johnston and Harmandaris, J. Phys. Chem. C 115, 14707 (2011) [2] Johnston and Harmandaris, Soft Matter, 8, 6320 (2012) [3] Fritz et al. Macromolecules, 42, 7579 (2009) [4] Johnston and Harmandaris, Macromolecules, 46, 5741 (2013)