Charge transfer and polarisability in ionic liquids: a case study

Author:

Philippi Frederik1ORCID,Goloviznina Kateryna2ORCID,Gong Zheng2,Gehrke Sascha34,Kirchner Barbara3ORCID,Pádua Agílio A. H.2ORCID,Hunt Patricia A.15ORCID

Affiliation:

1. Department of Chemistry, Molecular Sciences Research Hub, Imperial College London, White City Campus, London W12 0BZ, UK

2. Laboratoire de Chimie, École Normale Supérieure de Lyon & CNRS, 69364 Lyon, France

3. Mulliken Center for Theoretical Chemistry, University of Bonn, Beringstr. 4+6, D-53115 Bonn, Germany

4. Department of Physics and Astronomy, University College London, London, WC1E 6BT, UK

5. School of Chemical and Physical Sciences, Victoria University of Wellington, Wellington, New Zealand

Abstract

The practical use of ionic liquids benefits from an understanding of the underpinning structural and dynamic properties. Here we explore the interplay of charge transfer and polarisability in the molecular dynamics simulation of an ionic liquid.

Funder

Agence Nationale de la Recherche

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

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