کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5413017 | 1393461 | 2010 | 5 صفحه PDF | دانلود رایگان |
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-3-methylimidazolium and 1-hexyl-3-methylimidazolium bistriflamide, ([C2mim][NTf2] + [C6mim][NTf2]) 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 1-butyl-3-methylimidazolium bistriflamide, [C4mim][NTf2]. The estimated excess volume of the mixture, showing a very small deviation, agrees with experimental results.
Journal: Journal of Molecular Liquids - Volume 153, Issue 1, 15 April 2010, Pages 52-56