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Static and Dynamic Properties of [C2Mim][NTf2] - Ionic Liquid on Neutral Sapphire Surface

In the last decades it has become a common practice to use ionic liquid 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 behavior of the archetypical imidazolium-based IL [C2Mim][NTf2] at interfaces (i.e. a hydroxylated sapphire surface and vacuum). We establish a refined additive force field model for [C2Mim][NTf2], which reproduces the experimentally observed x-ray reflectivity, surface tension and diffusion coefficients with reasonable accuracy. Based on our validated new force field, we are able to investigate the structuring of the IL and the changes of its transport properties as a function of the distance from the interface of choice.

ionic liquid ; nanoconfinement ; molecular dynamics simulations ; radial distributions ; interface-normal number density

Excellence Cluster “Engineering of Advanced Materials” at the FAU, DAAD project Multiscale Modelling of Supported Ionic Liquid Phase Catalysis (2017–2018). Poster i flash talk