Berlin 2015 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 6: Crystallization, Nucleation and Self Assembly I (joint session CPP, DY)

CPP 6.1: Vortrag

Montag, 16. März 2015, 09:30–09:45, PC 203

Wang-Landau type Monte Carlo study of crystallization in melts of short semi-flexible polymers — •Timur Shakirov and Wolfgang Paul — University of Halle, Halle, Germany

Phase transitions in polymer melts have been under intensive experimental as well as theoretical investigation during the last years. Wang-Landau type Monte Carlo simulations were successfully applied to investigate of single polymer chains, but they weren't used for simulations of dense polymer systems. We present results of Wang-Landau simulations of melts of short semi-flexible polymers. The estimated density of state functions cover more than 5000 orders of magnitude and describe thermodynamical properties at the full energy range of the system. An analysis of the density of states shows that our model system undergoes a first-order phase-transition upon increasing the chain stiffness at fixed density . The investigation of chain properties demonstrates crystallization of the model system into a rotator-like phase. Because inter-molecular interactions have a purely repulsive nature, the phase transition is driven by maximization of the system entropy. Ordering perpendicular to the director is governed by the effective thickness of the chains and this part of the ordering process is similar to the transition into a hexatic phase of 2d hard-disks systems. Due to the equal size of all beads and the purely repulsive inter-chain interaction the chains remain mobile along the nematic director. So that in contrast to the real rotator-phase systems (for instance stiff n-alkane chains) our system demonstrates only a weak tendency to produce lamellar positional ordering.