A united-atom model of 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIM][PF6]) and 1-butyl-3-methylimidazolium nitrate ([BMIM][NO 3]) is developed in the framework of the GROMOS96 43A11 force field. These two ionic liquids are parametrized, and their equilibrium properties in the 298-363 K temperature range are subjected to validation against known experimental properties, namely, density, self-diffusion, shear viscosity, and isothermal compressibility. The ionic radial/spatial distributions, π interaction, gauche/trans populations of the butyl tail, and enthalpies of vaporization are also reported. The properties obtained from the molecular dynamics simulations agree with experimental data and have the same temperature dependence. The strengths and weakness of our model are discussed.
|Number of pages||8|
|Journal||Journal of Physical Chemistry B|
|Publication status||Published - 27 Jul 2006|
- Computer simulation
- Molecular dynamics
- Phase equilibria