Issue 29, 2008
From the journal:

Chemical Communications

Modelling room temperature ionic liquids

B. L. Bhargava,*a   Sundaram Balasubramanian*b  and  Michael L. Klein*a  

* Corresponding authors

a Center for Molecular Modeling, Department of Chemistry, 231, S. 34th Street, University of Pennsylvania, Philadelphia, USA
E-mail: bhargav@sas.upenn.edu, klein@lrsm.upenn.edu

b Chemistry and Physics of Materials Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, India
E-mail: bala@jncasr.ac.in

Abstract

Room temperature ionic liquids (IL) composed of organic cations and inorganic anions are already being utilized for wide-ranging applications in chemistry. Complementary to experiments, computational modelling has provided reliable details into the nature of their interactions. The intra- and intermolecular structures, dynamic and transport behaviour and morphologies of these novel liquids have also been explored using simulations. The current status of molecular modelling studies is presented along with the prognosis for future work in this area.

Graphical abstract: Modelling room temperature ionic liquids

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Article information

DOI
https://doi.org/10.1039/B805384G
Article type
Feature Article
Submitted
31 Mar 2008
Accepted
29 Apr 2008
First published
11 Jun 2008

Chem. Commun., 2008, 3339-3351

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Modelling room temperature ionic liquids

B. L. Bhargava, S. Balasubramanian and M. L. Klein, Chem. Commun., 2008, 3339 DOI: 10.1039/B805384G

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