Author： Koishi T. Fujikawa S.
Publisher： Taylor & Francis Ltd
ISSN： 0892-7022
Source： Molecular Simulation, Vol.36, Iss.15, 2010-12, pp. : 1237-1242
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Abstract
We performed molecular dynamics (MD) simulations of ionic liquids composed of 1-butyl-3-methylimidazolium ([bmim]) cation with PF6, NO3 and Cl anions to determine their static and dynamic properties. Large-scale simulation of 4096 ion pairs (131,072 particles in [bmim]PF6) was performed to estimate the system-size dependence of the static and dynamic properties. The diffusion constant, which is 100 times smaller than that of a normal liquid such as water, was estimated from long-time simulations. We also performed non-equilibrium MD simulations to determine the electrical conductivity. We obtained a nonlinear relationship between the electrical current and external electric field strength.
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