Regensburg 2013 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 16: Interfaces and Thin Films II (joint session with DECHEMA and VDI)
CPP 16.6: Vortrag
Dienstag, 12. März 2013, 11:00–11:15, H40
Hierarchical multiscale modelling of polymer-solid interfaces — •Karen Johnston1 and Vagelis Harmandaris2 — 1Max Planck Institute for Polymer Research, Mainz, Germany — 2Department of Applied Mathematics, University of Crete, Greece
Polystyrene films sandwiched between two parallel gold surfaces were studied using hierarchical multiscale modelling. Classical all-atom polymer-surface interface potentials were developed based on density functional theory calculations that account for van der Waals forces [1]. All-atom 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 model was used [3] and the coarse-grained surface potentials were developed based on all-atom potential of mean force calculations. The results of the coarse-grained and all-atom simulations were compared for a 5 nm film of 10mer polystyrene and the results were in good agreement. The coarse-grained model was used to simulate 10 and 20 nm films for chain lengths of up to 200mer and the dependence of the structure, dynamics and interphase width on chain length were investigated.
[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)