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CPP: Chemische Physik und Polymerphysik

CPP 18: Poster: Polymer Blends, Heterogeneous Systems, Colloids and Nanoparticles, Interfaces, Polyelectrolytes

CPP 18.10: Poster

Mittwoch, 4. April 2001, 12:30–15:00, AT1

MC Simulations of Compressible Polymer-Solvent Mixtures — •Peter Virnau, Marcus Müller, Luis MacDowell und Kurt Binder — Institut für Physik, WA 331, Johannes Gutenberg Universität, 55099 Mainz

Classical nucleation theory exhibits deficiencies in describing the creation of bubbles in polymer foams. To examine the problem in more detail we decided to simulate a CO₂ -hexadecan mixture with the help of a coarse-grained model: CO₂ is described by a single LJ-sphere and hexadecan by a chain of five LJ monomers with additional FENE-interactions. A grand-canonical ’configurational bias’ algorithm implements density fluctuations. ’Reptation’ and ’local’ MC steps relax the system. ’Histogram-reweighting’ techniques are used for data analysis. Up to now we were able to determine phase-diagrams and critical parameters of the pure components and the resultant interaction parameters for the mixture. In addition we generated preliminary phase diagrams for the mixture.