Dresden 2017 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 10: Computational Materials Modelling - Accelerated Approaches

MM 10.2: Vortrag

Montag, 20. März 2017, 12:00–12:15, IFW B

Implementation and testing of a temporal acceleration scheme for kinetic Monte Carlo simulations: The case of CO methanation on stepped metals — •Mie Andersen and Karsten Reuter — Theoretical Chemistry, Technische Universität München, Germany

The efficiency of kinetic Monte Carlo (kMC) simulations is limited by the disparity of the timescales for the processes included in the microkinetic model. A novel algorithm has been developed to overcome this problem by the automatic detection of fast, reversible processes and the scaling of their rate constants with respect to the slower irreversible processes [1]. We have implemented this algorithm in our in-house kMC code ’kmos’ [2] and assessed its efficiency and accuracy for the case of CO methanation on stepped metals. By making use of a scaling-relation based approach, we cover the trends over the entire transition metal series, which makes for a range of different test cases for the algorithm. While the algorithm overall performs well, we point out some limiting cases where the algorithm breaks down and discuss strategies for overcoming these issues.

[1] E. Dybeck, C. P. Plaisance, M. Neurock, submitted to J. Chem. Theory Comput. (2016) [2] M. J. Hoffmann, S. Matera, K. Reuter, Comput. Phys. Comm. 185, 2138 (2014)