Berlin 2018 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 20: Poster Session I
CPP 20.38: Poster
Montag, 12. März 2018, 17:30–19:30, Poster A
Finite-Size Effects in Molecular Dynamics Simulations of Ionic Liquids — •Diddo Diddens1, Volker Lesch1, Andreas Heuer1,2, and Jens Smiatek1 — 1Helmholtz-Institut Münster, Ionics in Energy Storage (IEK-12), Forschungszentrum Jülich GmbH, Corrensstraße 46, 48149 Münster, Germany — 2Institut für physikalische Chemie, Westfälische Wilhelms-Universität Münster, Corrensstraße 28/30, 48149 Münster, Germany
Ionic liquids (ILs) have recently gained significant interest due to their potential application as electrolytes for batteries and supercapacitors or as solvents for catalysis or CO2 capture. Due to the fact that the properties of a given IL strongly depend on the detailed chemical interactions between cations and anions, molecular dynamics (MD) simulations are frequently employed to gain deeper insights on the microscopic level. However, with this technique, one typically is limited to rather small (albeit periodic) systems, which significantly affects the ion transport properties [1]. While analytical finite-size corrections exist for the self-diffusion coefficient [1-3], the impact of the system size on the conductivity is more intricate. In this contributribution, we utilize MD simulations in order to characterize the distance-dependent motional ion correlations contributing to the overall conductivity, and study how these correlations change with the system size. In addition, we rationalize our findings by analytical arguments.
[1] S. Gabl et al., J. Chem. Phys., 2012, 137(9), 094501
[2] B. Dünweg, K. Kremer, J. Chem. Phys., 1993, 99(9), 6983
[3] I.-C. Yeh, G. Hummer, J. Phys. Chem. B, 2004, 108(40), 15873