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Indian Journal of Chemistry -Section A (IJC-A) >
IJC-A Vol.49A [2010] >
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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