Simulating polarizable molecular ionic liquids with Drude oscillators

Veröffentlichungen: Beitrag in FachzeitschriftArtikelPeer Reviewed

Abstract

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 epsilon(infinity). 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.
OriginalspracheEnglisch
FachzeitschriftJournal of Chemical Physics
Jahrgang133
Ausgabenummer15
DOIs
PublikationsstatusVeröffentlicht - 2010

ÖFOS 2012

  • 104017 Physikalische Chemie

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