title: The effect of Thole functions on the simulation of ionic liquids with point induced dipoles at various densities.
abstract: Point-induced dipoles are used to mimic electronic degrees of freedom in molecular dynamics simulations. Ultrashort distance interactions of these induced dipoles are damped by the so-called Thole functions to avoid the "polarization catastrophe." This study aims at the overall impact of Thole functions on structure as well as single-particle and collective dynamics of the ionic liquid 1-ethyl-3-methylimidazolium trifluoromethylsulfonate and thereby extends common studies of the effect of Thole functions on energy minimized geometries.
authors.affiliation: Department of Computational Biological Chemistry, University of Vienna, Währingerstrasse 17, A - 1090 Vienna, Austria.
authors.forename: Thomas
authors.initials: T
authors.lastname: Taylor
authors.forename: Michael
authors.initials: M
authors.lastname: Schmollngruber
authors.forename: Christian
authors.initials: C
authors.lastname: Schröder
authors.forename: Othmar
authors.initials: O
authors.lastname: Steinhauser
mesh_terms: D007093:Imidazoles / Q000737:chemistry*; D052578:Ionic Liquids / Q000737:chemistry*; D008698:Mesylates / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D010316:Particle Size
chemical_list: C556629:1-ethyl-3-methylimidazolium trifluoromethanesulfonate; D007093:Imidazoles; D052578:Ionic Liquids; D008698:Mesylates