Binary mixtures of ionic liquids with a common ion revisited: A molecular dynamics simulation study

✍ Scribed by Karina Shimizu; M. Tariq; Luís P.N. Rebelo; José N. Canongia Lopes

• Publisher: Elsevier Science
• Year: 2010
• Tongue: English
• Weight: 778 KB
• Volume: 153
• Category: Article
• ISSN: 0167-7322
• DOI: 10.1016/j.molliq.2009.07.012

✦ Synopsis

In this study we have used molecular dynamics simulations to understand at the molecular level the causes for the quasi-ideal behavior of mixtures of two ionic liquids having two cations of the same homologous series and a common anion. For this purpose, we have modeled an equimolar mixture of 1-ethyl-3methylimidazolium and 1-hexyl-3-methylimidazolium bistriflamide, ([C 2 mim][NTf 2 ] +[C 6 mim][NTf 2 ]) at 303 K and p = 0.1 MPa and analyzed its structure using the corresponding pair radial distribution functions obtained from the simulation trajectories. For comparison purposes we have also carried-out simulations under the same conditions of the two pure ionic liquids used in the mixture and also of the ionic liquid 1butyl-3-methylimidazolium bistriflamide, [C 4 mim][NTf 2 ]. The estimated excess volume of the mixture, showing a very small deviation, agrees with experimental results.