Issue 8, 2010
From the journal:

Physical Chemistry Chemical Physics

Electrostatic properties of liquid 1,3-dimethylimidazolium chloride: role of local polarization and effect of the bulk

C. Krekeler,†a   F. Dommert,b   J. Schmidt,c   Y. Y. Zhao,c   C. Holm,b   R. Bergerc  and  L. Delle Site*a  

* Corresponding authors

a Max-Planck-Institut für Polymerforschung, Ackermannweg 10, 55128 Mainz, Germany
E-mail: dellsite@mpip-mainz.mpg.de

b Institute for Computational Physics, University of Stuttgart, Pfaffenwaldring 27, 70569 Stuttgart, Germany

c Frankfurt Institute for Advanced Studies, Johann Wolfgang Goethe-University, Ruth-Moufang-Str. 1, 60438 Frankfurt am Main, Germany

Abstract

The molecular polarization in a 1,3-dimethylimidazolium chloride ([DMIM][Cl]) ionic liquid is analyzed for a bulk liquid via the Car–Parrinello approach. The analysis reveals that the electric dipole moments of cations and anions are characterized by large fluctuations, however these are primarily due to the molecules in the immediate surroundings. These results on one hand shed light on some basic physical and chemical features of this liquid, and on the other represent a fundamental handle for the development of accurate classical force fields; this aspect is extensively discussed and some suggestions are made.

Graphical abstract: Electrostatic properties of liquid 1,3-dimethylimidazolium chloride: role of local polarization and effect of the bulk

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Article information

DOI
https://doi.org/10.1039/B917803C
Article type
Paper
Submitted
28 Aug 2009
Accepted
25 Sep 2009
First published
20 Oct 2009

Phys. Chem. Chem. Phys., 2010,12, 1817-1821

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Electrostatic properties of liquid 1,3-dimethylimidazolium chloride: role of local polarization and effect of the bulk

C. Krekeler, F. Dommert, J. Schmidt, Y. Y. Zhao, C. Holm, R. Berger and L. Delle Site, Phys. Chem. Chem. Phys., 2010, 12, 1817 DOI: 10.1039/B917803C

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