G. C. Ganzenmüller, P. J. Camp
The phase behaviour and dynamics of molecular ionic liquids are studied using
primitive models and extensive computer simulations. The models account for
size disparity between cation and anion, charge location on the cation, and
cation-shape anisotropy, which are all prominent features of important
materials such as room-temperature ionic liquids. The vapour-liquid phase
diagrams are determined using high-precision Monte Carlo simulations, setting
the scene for in-depth studies of ion dynamics in the liquid state. Molecular
dynamics simulations are used to explore the structure, single-particle
translational and rotational autocorrelation functions, cation orientational
autocorrelations, self diffusion, viscosity, and frequency-dependent
conductivity. The results reveal some of the molecular-scale mechanisms for
charge transport, involving molecular translation, rotation, and association.
View original:
http://arxiv.org/abs/1202.4279
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