Transport Properties of the Ionic Liquid 1-Ethyl-3-Methylimidazolium Chloride from Equilibrium Molecular Dynamics Simulation. The Effect of Temperature

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2006
Author
Rey Castro, Carlos
Vega, Lourdes F.
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Rey Castro, Carlos; Vega, Lourdes F.; . (2006) . Transport Properties of the Ionic Liquid 1-Ethyl-3-Methylimidazolium Chloride from Equilibrium Molecular Dynamics Simulation. The Effect of Temperature. Journal of Physical Chemistry B, 2006, vol. 110, núm. 29, p. 14426-14435. https://doi.org/10.1021/jp062885s.
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Abstract
We present here equilibrium molecular dynamics simulation results for self-diffusion coefficients, shear viscosity, and electrical conductivity in a model ionic liquid (1-ethyl-3-methylimidazolium chloride) at different temperatures. The Green-Kubo relations were employed to evaluate the transport
coefficients. When compared with available experimental data, the model underestimates the conductivity and self-diffusion, whereas the viscosity is overpredicted, showing only a semiquantitative agreement with experimental data. These discrepancies are explained on the basis of the rigidity and lack of polarizability of the model. Despite this, the experimental trends with temperature are remarkably well reproduced, with a good agreement on the activation energies when available. No significant deviations from the Nernst-Einstein relation can be assessed on the basis of the statistical uncertainty of the simulations, although the comparison between the electric current and the velocity autocorrelation functions suggests some degree of cross-correlation among ions in a short time scale. The simulations reproduce remarkably well the slope of the Walden plots obtained from experimental data of 1-ethyl-3-methylimidazolium chloride, confirming that temperature does not alter appreciably the extent of ion pairing.
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http://hdl.handle.net/10459.1/57328
DOI
https://doi.org/10.1021/jp062885s
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Journal of Physical Chemistry B, 2006, vol. 110, núm. 29, p. 14426-14435
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