Dresden 2014 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 49: Polymer Dynamics I

CPP 49.3: Talk

Thursday, April 3, 2014, 17:30–17:45, ZEU 260

Local Langevin Dynamics in Polymeric Materials — •Diddo Diddens¹ and Andreas Heuer² — ¹Institut Charles Sadron, Université de Strasbourg, 23 Rue du Loess, 67034 Strasbourg, France — ²Institut für physikalische Chemie, Universität Münster, Corrensstraße 28/30, 48149 Münster, Germany

We present an in-depth analysis of the local segmental dynamics in various polymeric materials on the basis of MD simulation data. To this purpose, we employ a Langevin-like, stroboscopic picture of the local chain motion, comprising a systematic, a random and a frictional compound. This concept allows us to extract information about all these individual contributions, thus providing additional insights as compared to conventional observables such as the mean squared displacement. Moreover, due to the entirely local, mode-free approach, this scheme is especially suitable for non-linear polymer architectures or polymers in heterogeneous environments. As a starting point, we compare model systems with different levels of complexity, and assess the influence of the individual parameters. Based on these insights, we turn to simulation data of realistic polymers, and discuss the benefits of our method for a few selected issues in polymer science.