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Refined potential model for atomistic simulations of ionic liquid [ bmim ] [ P F 6 ]
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 densi...
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Published in: | The Journal of chemical physics 2007-09, Vol.127 (11), p.114510-114510-6 |
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Main Authors: | , |
Format: | Article |
Language: | English |
Citations: | Items that this one cites Items that cite this one |
Online Access: | Get full text |
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Summary: | 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. |
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ISSN: | 0021-9606 1089-7690 |
DOI: | 10.1063/1.2772268 |