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Binary mixtures of ionic liquids with a common ion revisited: A molecular dynamics simulation study by Karina Shimizu; M. Tariq; Luís P.N. Rebelo; José N. Canongia Lopes is a Chemical Engineering article available to read on EtoBox.

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

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.

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Author

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

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0167-7322)

Published

2010

Language

EN

Field

Chemical Engineering (Physical Sciences)