Dresden 2009 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 32: Polymer Physics III

CPP 32.1: Talk

Thursday, March 26, 2009, 09:30–09:45, ZEU 222

Bulk Behaviour of Random Block Copolymers — •Birger Steinmüller and Marcus Müller — Institut für Theoretische Physik, Georg-August-Universität Göttingen

The microphase separation of random block copolymers is a promising route for fabricating fuel cell membranes. In order to describe this process on time and length scales, which are not accessible by atomistic simulations, we resort to coarse-grained models. We use a coarse-grained bead-spring model in conjunction with MD simulations and study a soft-particle model by Single-Chain-in-Mean-Field (SCMF) simulations. The advantages of the MD model are its operation with a model of higher resolution than SCMF, therefore it can be better mapped to results of atomistic simulations, and that it permits a more immediate access to dynamical quantities of polymer melts and solutions. The SCMF model on the other hand is a simpler one, which employs softer interactions and is thus computationally far more efficient. We want to propose a strategy for mapping the SCMF to the MD model. Thus, we will be able to benefit from the advantages of both models.

We discuss our results with a focus on the methodology used to parametrize the SCMF model with the aim of reproducing the mesoscale behaviour of the MD model. The approach is validated by comparing structural properties of the models on said scale.