Refined potential model for atomistic simulations of ionic liquid [bmim][PF6].
Refined parameters of an atomistic interaction potential model for the room temperature ionic liquid 1-n-butyl,3-methylimidazolium hexafluorophosphate are presented. Classical molecular dynamics simulations have been carried out to validate this fully flexible all-atom model. It predicts the density of the liquid at different temperatures between 300 and 500 K within 1.4% of the experimental value. Intermolecular radial distribution functions and the spatial distribution functions obtained from the new model are in close agreement with ab initio simulations. The calculated diffusion coefficients of ions and the surface tension of the liquid agree well with experiment.
Bhargava
B L
BL
Chemistry and Physics of Materials Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bangalore 560 064, India. bhargava@jncasr.ac.in
Balasubramanian
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S