Molecular dynamics simulation of model room temperature ionic liquids with divalent anions

SG Raju and S Balasubramanian, INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY, 49, 721-726 (2010).

Room temperature ionic liquids contain molecular ions which are, in general, monovalent. In the present work, the intermolecular structure, dynamics and intermediate range structure in a model ionic liquid, whose cation and anion are mono- and di-valent respectively, have been explored. Charge compensation is met by doubling the mole fraction of the cations in the sample. Through coarse grained molecular dynamics simulations, an enhancement of electrostatic interactions in the liquid which leads to greater ordering and sluggish dynamics, relative to traditional room temperature ionic liquids, has been observed. The nanoscale heterogeneity inherent to room temperature ionic liquids is also further increased in these divalent systems.

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