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IJC-A Vol.49A(05-06) [May-June 2010] >

Title: Molecular dynamics simulation of model room temperature ionic liquids with divalent anions
Authors: Raju, S G
Balasubramanian, S
Keywords: Theoretical chemistry
Ionic liquids
Molecular dynamics
Simulation studies
Divalent ionic liquids
Issue Date: Jun-2010
Publisher: CSIR
Abstract: 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.
Page(s): 721-726
Source:IJC-A Vol.49A(05-06) [May-June 2010]

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