Simulating polarizable molecular ionic liquids with Drude oscillators.
The Drude oscillator model is applied to the molecular ionic liquid 1-ethyl-3-methyl-imidazolium triflate. The range of manageable Drude charges is tested. The strength of the polarizability is systematically varied from 0% to 100%. The influence on the structure, single particle dynamics, and collective dielectric properties is investigated. The generalized dielectric constant can be decomposed into a dielectric permittivity, a dielectric conductivity, and an optical dielectric constant ɛ(∞). The major part of the static generalized dielectric constant comes from the collective rotation of the ions, i.e., the dielectric permittivity. The translational contribution from the dielectric conductivity is about 58% of the dielectric permittivity. For the evaluation of the optical dielectric contribution, the computational dielectric theory was adapted to the case of heterogeneous polarizabilities. In case of 100% polarizability, it reaches a value of approximately 2.
Department of Computational Biological Chemistry, University of Vienna, Währingerstrasse 17, A-1090 Vienna, Austria.
Christian
C
Schröder
Othmar
O
Steinhauser
D003198:Computer Simulation; D004553:Electric Conductivity; D007093:Imidazoles / Q000737:chemistry*; D052578:Ionic Liquids / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular
D007093:Imidazoles; D052578:Ionic Liquids; C518739:1-ethyl-3-methylimidazolium