ECMC 2021 Kampmann

From Werner KRAUTH

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Event-Chain-Rattling

Tobias Kampmann, Jan Kierfeld

University of Dortmund, Dortmund (Germany)

Abstract We present our Event-Chain-Framework PolyEC, which is suitable for simulation of various colloidal systems. We focus on modularity and extensibility to handle heterogenous systems. Besides the simulation event-chain specific properties allow for the efficient generation of initial configuration of systems with hard interactions like hard spheres. We show how this so-called EC-Rattling can generate overlap-free initial configurations in a polymer melt efficiently. Due to the slow reptational dynamics polymer melts are especially hard to equilibrate. Our scheme creates initial configurations very close to the equilibrium and can compete with state-of-the-art techniques.


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