Berlin 2015 – scientific programme
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O: Fachverband Oberflächenphysik
O 45: Nonaqueous Liquid/Solid Interfaces
O 45.2: Talk
Wednesday, March 18, 2015, 11:45–12:00, HE 101
Complementary Theoretical and Experimental Study of Ionic Liquid–Solid Interfaces — •Zlatko Brkljača1, Michael Klimczak2, Andreas Magerl2, David M. Smith3,4, and Ana-Sunčana Smith1,3 — 1Institut für Theoretische Physik, FAU Erlangen–Nürnberg, Erlangen, Germany — 2Crystallography and Structural Physics, FAU Erlangen–Nürnberg, Erlangen, Germany — 3Ruđer Bošković Institute, Zagreb, Croatia — 4Computer Chemie Centrum, FAU Erlangen–Nürnberg, Erlangen, Germany
Understanding the molecular-level behavior of ionic liquids (ILs) at IL-solid interfaces is of fundamental importance with respect to their application in electrochemical systems and electronic devices. Using a model system consisting of an imidazolium-based IL ([C2Mim][NTf2]) in contact with sapphire substrate, we have approached this problem using complementary experimental and theoretical methodologies. We employed high-resolution X-ray reflectivity measurements, capable of probing buried IL-solid interfaces, and atomistic molecular dynamics (MD) simulations, which can be used to interpret experimental data in atomistic detail. Our strategy enabled us to compare experimental and theoretically calculated reflectivities in a direct manner, thereby critically assessing the applicability of force-field variants we implemented. In turn, using the best-matching MD description, we were able to describe the nature of the model IL-solid interface in appreciable detail, finding that the hydrogen bonding between the imidazolium rings and the surface hydroxyl groups has a dominant role in inducing a bilayering cation/anion profile close to the surface.