Refined potential model for atomistic simulations of ionic liquid [bmim][PF6]

Bhargava, B. L. ; Balasubramanian, S. (2007) Refined potential model for atomistic simulations of ionic liquid [bmim][PF6] Journal of Chemical Physics, 127 (11). 114510_1-114510_6. ISSN 0021-9606

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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.

Item Type:Article
Source:Copyright of this article belongs to American Institute of Physics.
Keywords:Ab Initio Calculations; Atomic Forces; Liquid Structure; Molecular Dynamics Method; Organic Compounds
ID Code:96727
Deposited On:07 Jan 2013 09:18
Last Modified:07 Jan 2013 09:18

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