Berlin 2018 – wissenschaftliches Programm
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DY: Fachverband Dynamik und Statistische Physik
DY 71: Poster: Noneq. Stat. Phys., Stoch. Thermo, Brownian Dyn.
DY 71.8: Poster
Donnerstag, 15. März 2018, 15:30–18:00, Poster A
Application of a Jump-Diffusion Model to Solid-Liquid Interfaces in Ionic Liquids — •Mario Udo Gaimann1, Andreas Baer1, Nataša Vučemilović-Alagić1,2, Ana-Sunčana Smith1,2, and David Matthew Smith2,3 — 1PULS Group at the Institute for Theoretical Physics I and EAM, FAU Erlangen-Nürnberg, Germany — 2Division of Physical Chemistry, Institute Ruđer Bošcović Zagreb, Croatia — 3Computer Chemistry Center, FAU Erlangen-Nürnberg, Germany
Ionic liquids possess a range of tunable properties, such as conductivity and low melting points [1]. These properties are desirable for a broad range of applications, most prominently catalysis at solid-liquid interfaces. Ions in vicinity of these interfaces show patterned or layered adsorption.
To understand particle movements in and across layers found in these systems, we employ molecular dynamics to study a confined, periodic sample system consisting of hydroxylated sapphire as well as [C2Mim]+ cations and [NTf2]− anions. Common mean-square displacement approaches inherently predict ions’ diffusion tensors as a function of location within the pattern incorrectly, as the diffusive limit can not be reached for small displacements. To resolve this problem, we apply a jump-diffusion model as proposed by Liu et al. [2], based on introducing virtual boundaries and solving the Smoluchowski equation within these virtual slabs. We then determine the transport coefficients as a function of the distance from the sapphire.
Rogers R D and Seddon K R 2003 Science 302 5646
Liu P, Harder E and Berne B J 2004 J. Phys. Chem. B 108 21