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Static and Dynamic Properties of Ionic Liquid on Neutral Sapphire Surface

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. 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.

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

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