Berlin 2008 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 30: Polymerphysics II

CPP 30.8: Talk

Thursday, February 28, 2008, 16:00–16:15, C 130

Multiscale Simulations of Polybutadiene Solutions — •Thomas Strauch, Peter Virnau, and Wolfgang Paul — Johannes Gutenberg-Universität Mainz

Polymer processing relies in general on detailed knowledge of the polymer solvent phase diagram. Computer simulations have become a powerful tool to investigate complex systems and particularly their phase behavior. However, it is often impossible to treat the polymer solvent mixture in complete chemical detail within simulations. To avoid this problem, one can coarsen the fully atomistic model. We present a new, systematic coarse-graining procedure applied to the Polybutadiene(1,4)-Butane solution. For the polymeric component, the procedure uses an equation of state known from atomistic simulations or experiment to validate the choice of the coarse grained potentials. Furthermore structural quantities are compared with results from chemically detailed simulations or experiments. The solvent's nonbonded potential can be determined by mapping the critical point of the model system onto the experimental critical point of the substance. To investigate the phase diagram of the polymer solution, a potential for the interaction between the two components is chosen by using Lorentz-Berthelot mixing rules. In addition to the systematic coarse-graining procedure, results for the phase behavior of the Polybutadiene(1,4)-Butane solution obtained by grand canonical Monte Carlo simulations will be shown.