8th Liquid Matter Conference September 6-10, 2011 Wien, Austria ...

P1.42Fri 911:10-14:00Computational studies of molecular ionic liquids: frompure solvents to protein solutionsOthmar Steinhauser 11 University of Vienna, Department of Computational Biological Chemistry, 1090, Vienna,AustriaMolecular Ionic Liquids (MIL) are a fascinating class of soft matter with a wide range of applicationin science and technology. They consist entirely of molecular ions, i. e. charged, dipolarmolecules. Therefore they combine the properties of ion melts and dipolar liquids within the verysame molecule. The additional steric aniosotropy makes them liquid at room temperature. Thelast decade has seen a plethora of simulations studies of these systems: 1) With a few exceptionsthey were done on the basis of pairwise additive forces. However, recent studies have shown thatthis leads to an electrosatic oberstabilisation of structure and a redardation of dynamics. 2) Computationalanalyses were mainly restricted to pure ionic liquids or interfaces. The interesting classof ”hydrated ionic liquids”, i. e. mixtures of ionic liquids and water, was cold-shouldered. 3) Thesolubility and activity of certain proteins (enzymes) in (hydrated) ionic liquids was not studied bysimulation at all. Therefore this talk will present novel research in three respects: 1) Extensiveand systematic simulations based on non-additive polarisation forces are reported. Thereby twomodels, induced mathematical dipoles and oscillating charges will be analysed and compared. 2)The influence of water content on the structure and dynamics of hydrated ionic liquids will be discussed.3) The first computational study of a protein, ubiquitin, dissolved in hydrated ionic liquidswill presented in full detail.42