BPCPPDYSOE21 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 17: Theorie and Simulation - organized by Jens-Uwe Sommer (Leibniz-Institut für Polymerforschung Dresden, Dresden) (joint session CPP/DY)

CPP 17.5: Vortrag

Mittwoch, 24. März 2021, 11:20–11:40, CPPb

PolyEC - an event-chain framework — •Tobias A. Kampmann, David Müller, and Jan Kierfeld — TU Dortmund University, Germany

PolyEC is a MC event chain framework suitable for simulation of various colloidal systems. We focus on modularity and extensibility to simulate heterogenous systems. In event-chain simulations only one particle is active and interactions can be treated independently by factorization, which allows for a highly modular approach for particlebased simulations. Albeit ECMC is a monte-carlo method, a single event-chain is deterministic (although there are modifications where this is not true). One crucial feature of this method is that each state a piece-wise deterministic event-chain visits between events are properly (Boltzmann-) weighted. This opens the possibility to measure observables like pressure or the distribution of energy on the fly. As examples we show needle-colloid mixtures and an active particle system.