Condensed Matter Physics, 2011, vol. 14, No. 3, 33602: 1-15
DOI:10.5488/CMP.14.33602
arXiv:1202.4279
Title:
Phase behaviour and
dynamics in primitive models of molecular ionic liquids
Author(s):
 
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G.C. Ganzenmüller
(Fraunhofer Ernst Mach Institute for High-Speed
Dynamics, 4 Eckerstrasse, 79104 Freiburg, Germany),
 
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P.J. Camp
(School of Chemistry,
The University of Edinburgh, West Mains Road, Edinburgh EH9 3JJ, United
Kingdom)
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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.
Key words:
ionic liquids, vapour-liquid transition, dynamics, computer
simulation
PACS:
61.20.Ja, 64.70.F-, 66.10.C-, 66.10.Ed, 66.20.-d
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