The effect of Thole functions on the simulation of ionic liquids with point induced dipoles at various densities
Thomas Taylor1, Michael Schmollngruber, Christian Schröder
1Department of Computational Biological Chemistry, University of Vienna, Währingerstrasse 17, A - 1090 Vienna, Austria.
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.
Related Concept Videos
Intermolecular Forces
Intermolecular Forces
Induced Electric Dipoles
Since the absolute value of potential energy holds no physical meaning, its zero value can be chosen as per...
Intermolecular Forces and Physical Properties
Electrolytes: van't Hoff Factor
Ionic Association


