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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 38: Computational Physics of Soft Matter I

CPP 38.7: Vortrag

Mittwoch, 18. März 2015, 11:30–11:45, C 264

Lattice Monte Carlo simulations of polymer melts — •Hsiao-ping Hsu — Max-Planck-Institut für Polymerforschung, Mainz, Germany

We use Monte Carlo simulations to study polymer melts consisting of fully flexible and moderately stiff chains in the bond fluctuation model at a volume fraction 0.5. In order to reduce the local density fluctuations, we test a pre-packing process for the preparation of the initial configurations of the polymer melts, before the excluded volume interaction is switched on completely. This process leads to a significantly faster decrease of the number of overlapping monomers on the lattice. It is useful for studying the statistical properties of the model with a marginally incomplete elimination of excluded volume violations. We find that the internal mean square end-to-end distance for moderately stiff chains in a melt can be very well described by a freely rotating chain model with a precise estimate of the bond-bond orientational correlation between two successive bond vectors in equilibrium. The plot of the probability distributions of the reduced end-to-end distance of chains of different stiffness also shows that the data collapse is excellent and described very well by the Gaussian distribution for ideal chains. However, while our results confirm the systematic deviations between Gaussian statistics for the chain structure factor for fully flexible chains in a melt, we show that for the available chain length these deviations are no longer visible, when the chain stiffness is included. The mean square bond length and the compressibility estimated from collective structure factors