Naslov
Static and Dynamic Properties of Ionic Liquid on Neutral Sapphire Surface

Autori
Nataša Vučemilović-Alagić, Robert Stepić, Christian R. Wick, Daniel Berger, Marco Haumann Peter Wasserscheid, Jörg Libuda, Jens Harting, Ana-Sunčana Smith, David M. Smith

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, ostalo, znanstveni

Skup
WE-Heraeus-Seminar: Surfaces and Interfaces of Ionic Liquids

Mjesto i datum
Bad Honnef, Njemačka, 04.12.2017. - 06.12.2017

Vrsta sudjelovanja
Poster

Vrsta recenzije
Podatak o recenziji nije dostupan

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

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Fizika

POVEZANOST RADA