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Issue 30, 2011
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Ab initio molecular dynamics simulations of a binary system of ionic liquids

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Abstract

This work presents first insights into the structural properties of a binary mixture of ionic liquids from the perspective of ab initio molecular dynamics simulations. Simulations were carried out for a one-to-one mixture of 1-ethyl-3-methyl-imidazolium thiocyanate and 1-ethyl-3-methyl-imidazolium chloride and compared to pure 1-ethyl-3-methyl-imidazolium thiocyanate.

Graphical abstract: Ab initio molecular dynamics simulations of a binary system of ionic liquids

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Publication details

The article was received on 13 May 2011, accepted on 14 Jun 2011 and first published on 28 Jun 2011


Article type: Communication
DOI: 10.1039/C1CP21550G
Citation: Phys. Chem. Chem. Phys., 2011,13, 13617-13620
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    Ab initio molecular dynamics simulations of a binary system of ionic liquids

    M. Brüssel, M. Brehm, T. Voigt and B. Kirchner, Phys. Chem. Chem. Phys., 2011, 13, 13617
    DOI: 10.1039/C1CP21550G

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