Berlin 2018 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 20: Poster Session I
CPP 20.43: Poster
Montag, 12. März 2018, 17:30–19:30, Poster A
Static and Dynamic Properties of [C2Mim][NTf2] Ionic Liquid on Neutral Sapphire Surface — •Nataša Vučemilović -Alagić1,2, Daniel Berger4, Jens Harting4,5, Christian Wick1,3, David M. Smith1,2, and Ana-Sunčana Smith1,2,3 — 1EAM, Cluster of Excellence, FAU, Erlangen, Germany — 2Ruđer Bošković Institute, Zagreb, Croatia — 3Institute for Theoretical Physics I, FAU, Erlangen, Germany — 4Forschungszentrum Jülich GmbH, Helmholtz-Institut Erlangen-Nürnberg for Renewable Energy — 5Department of Applied Physics, Eindhoven University of Technology, Eindhoven, The Netherlands
In the last decades it has become a common practice to use ionic liquids films in the context of catalysis. A particular advantage of these systems is their low vapour pressure and powerful solvation . Understanding the solvent effects both in the context of interface wetting and chemical reactions is vitally important for the technological applications of ILs, however, the understanding of these processes is still not satisfactory. To address this problem, we employ atomistic molecular dynamics (MD) simulations and investigate the behaviour of the archetypical imidazolium-based IL [C2Mim][NTf2]. We systematically study the role of the IL model introduced through the force field, and determine their static and dynamic properties at interfaces with a hydroxylated sapphire or vacuum. We use this model to study the structuring of IL and the changes of its transport properties as a function of the distance from the interface of choice.