10.1007/s40097-015-0155-0

Recent findings about ionic liquids mixtures obtained by molecular dynamics simulation

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  • S. Mahmood Fatemi1,
  • Masumeh Foroutan*1,
  1. Department of Physical Chemistry, School of Chemistry, College of Science, University of Tehran, Tehran, IR
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Published in Issue 12-03-2015

How to Cite

Mahmood Fatemi, S., & Foroutan, M. (2015). Recent findings about ionic liquids mixtures obtained by molecular dynamics simulation. Journal of Nanostructure in Chemistry, 5(3 (September 2015). https://doi.org/10.1007/s40097-015-0155-0
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Abstract

Abstract Ionic liquids (ILs) with interesting and useful properties are usually organic salts which have an asymmetric organic cation and a wide assortment of anions. Mixing ILs and some materials like nano structures adjusts their properties positively. This paper reviews the recent computational molecular dynamics studies about mixture of ILs and some materials including carbon nanotubes (CNT), gases and water. Below we mention some reported results in this review. In the case of ILs–CNT systems, we review the behavior of ILs in the CNT dispersing. The results show that ILs cannot disperse the bundled single-walled CNTs, but it can disperse some aggregated non-bundled ones. In the case of confined water/IL mixtures, the obtained results show that the most interaction energy value is observed in pure water and pure IL systems. It was shown in the case of absorption of gases such as SO 2 by ILs systems, that the diffusion coefficient of cation in the pure ILs and IL/SO 2 gas mixtures was greater than that of the anions and much less than that of the SO 2 molecules. In addition, in comparison with pure ILs, the presence of SO 2 leads to an increase in the diffusion coefficients, conductivity, density and heat capacity of the ionic species of the IL/SO 2 gas mixtures.

Keywords

  • Molecular dynamics (MD) simulation,
  • Ionic liquids (ILs),
  • Carbon nanotube (CNT)
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