-
- B. L. Bhargava
- Jawaharlal Nehru Centre for Advanced Scientific Research Chemistry and Physics of Materials Unit, , Jakkur, Bangalore 560 064, India
-
- S. Balasubramanian
- Jawaharlal Nehru Centre for Advanced Scientific Research Chemistry and Physics of Materials Unit, , Jakkur, Bangalore 560 064, India
書誌事項
- 公開日
- 2007-09-21
- DOI
-
- 10.1063/1.2772268
- 公開者
- AIP Publishing
この論文をさがす
説明
<jats:p>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 500K 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.</jats:p>
収録刊行物
-
- The Journal of Chemical Physics
-
The Journal of Chemical Physics 127 (11), 114510-, 2007-09-21
AIP Publishing