Until
very recently, task-specific ionic liquids have been designed
by altering the chemistry of either the cation, anion, or both. An
alternative approach, that is gaining considerable momentum, is to
consider ionic liquids that are derived from mixing two different
ionic liquids and varying the molar composition of such blends to
exert precise control over the desired physicochemical and biological
properties. As the number of ionic liquids that result from mixing
is projected to be close to a billion, it is highly desirable to predict a priori whether ionic liquid mixtures can be considered
as ideal solutions of their pure analogues. Toward this end, we employ
molecular dynamics simulations to predict the density, molar volumes,
excess molar volumes, self-diffusion coefficients, and ionic conductivities
for 11 ionic liquid mixture systems as a function of mole fractions
spanning the entire range of compositions of the constituent ionic
liquids. The ionic liquid mixtures investigated here are 1-n-butyl-3-methylimidazolium [C4mim]+ chloride Cl– paired with [C4mim]+ acetate [CH3COO]−/[OAC]−, [C4mim]+ trifluoroacetate [CF3COO]−/[TFA]− and [C4mim]+ trifluoromethanesulfonate [CF3SO3]−/[TFS]−, and
[C4mim][OAC] combined with [C4mim][TFA] and
[C4mim][TFS]. The effect of change in the alkyl chain length
on the thermophysical properties of ionic liquid mixtures containing
anions as Cl––methylsulfate [MeSO4]−, and Cl––bis(trifluoromethanesulfonyl)imide
[NTf2]− is evaluated by coupling with
1-ethyl-3-methylimidazolium [C2mim]+, 1-n-hexyl-3-methylimidazolium [C6mim]+, and 1-n-octyl-3-methylimidazolium [C8mim]+ cations. The deviation of the property trend from
the linear mixing rule is discussed in terms of the difference in
the properties of pure ionic liquid analogues.