Journal
JOURNAL OF MOLECULAR LIQUIDS
Volume 153, Issue 1, Pages 52-56Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.molliq.2009.07.012
Keywords
Ionic liquids; Molecular dynamics; Ideal mixtures
Ask authors/readers for more resources
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, ([C(2)mim][NTf2]+[C(6)mim][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, [C(4)mim][NTf2]. The estimated excess volume of the mixture, showing a very small deviation, agrees with experimental results. (C) 2009 Elsevier B.V. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available