posted on 2014-10-09, 00:00authored byAnirban Mondal, Sundaram Balasubramanian
Transport properties of five room-temperature
ionic liquids based
on the 1-butyl-3-methylimidazolium cation with any of the following
anions, [PF6]−, [BF4]−, [CF3SO3]−, [NTf2]−, and [NO3]−, were determined from classical molecular dynamics
simulations. The force field employed fractional ion charges whose
magnitude were determined using condensed phase quantum calculations.
Integrals of appropriate equilibrium time correlation functions within
the Green–Kubo approach were employed to predict shear viscosity
and electrical conductivity of these liquids. Computed shear viscosity
values reproduce experimental data with remarkable accuracy. Electrical
conductivity calculated for [BMIM][PF6] and [BMIM][BF4] showed impressive agreement with experiment while for [BMIM][CF3SO3] and [BMIM][NTf2] the agreement
is fair. The current approach shows considerable promise in the prediction
of collective transport quantities of room temperature ionic liquids
from molecular simulations.