Berlin 2015 – scientific programme

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DY: Fachverband Dynamik und Statistische Physik

DY 57: Poster - Diffusion

DY 57.4: Poster

Thursday, March 19, 2015, 16:00–18:00, Poster A

A coupled Molecular Dynamics / kinetic Monte Carlo Approach for Protonation Dynamics in Extended Systems — •Gabriel Kabbe¹, Christian Dreßler¹, Christoph Wehmeyer², and Daniel Sebastiani¹ — ¹Department of Chemistry, Martin-Luther Universität, Halle-Wittenberg, von-Danckelmann-Platz 4, 06120 Halle/Saale, Germany — ²Institute of Mathematics, Freie Universität Berlin, Arnimallee 14, 14195 Berlin, Germany

We propose a multi-scale simulation scheme that combines first-principles Molecular Dynamics (MD) and kinetic Monte Carlo (kMC) simulations to describe ion transport processes. On the one hand, the molecular dynamics trajectory provides an accurate atomistic structure and its temporal evolution, and on the other hand, the Monte Carlo part models the long-time motion of the acidic protons. Our hybrid approach defines a coupling scheme between the MD and kMC simulations that allows the kMC topology to adapt continuously to the propagating atomistic microstructure of the system. We exemplify the performance of our MD/kMC model on the basis of various proton conducting molecular systems.