On the ideality of binary mixtures of ionic liquids.
In this work, structural and dynamical properties of the binary mixture of 1-ethyl-3-methyl-imidazolium chloride and 1-ethyl-3-methyl-imidazolium thiocyanate are investigated from ab initio molecular dynamics simulations and compared to the pure ionic liquids. Furthermore, the binary mixture is simulated with two different densities to gain insight into how the selected density affects the different properties. In addition, a simple NMR experiment is carried out to investigate the changes of the chemical shifts of the hydrogen atoms due to the composition of the mixture.
Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Universität Leipzig, Linnéstr. 2, D-04103 Leipzig, Germany.
Marc
M
Brüssel
Martin
M
Brehm
Alfonso S
AS
Pensado
Friedrich
F
Malberg
Muhammad
M
Ramzan
Annegret
A
Stark
Barbara
B
Kirchner