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- Title
Molecular dynamics of n-hexane+1-butyl-3-methylimidazolium thiocyanate binary system.
- Authors
ZHU Wei; LI Qing; DOU Linlin; LIU Bin; HOU Haiyun
- Abstract
Lonic liquids have been used as extractants in the extractive distillation processes for the separation of various alkanes and olefins due to their excellent separation properties. Molecular dynamics method was used to simulate the binary system of n-hexane and l-butyl-3-methylimid- azolium thiocyanate ([BMIM] [SCN]). The density and viscosity of the system were obtained. Four radial distribution functions (i.e. n-hexane-n-hexane, cation-anion, n-hexane-cation, n-hex- ane-anion) were used to fully analyze the microstructure of the system. The average reduced density gradient method (aRDG) was used to study the source and stability of weak interactions in the system. The results indicate that the mixture of n-hexane and [BMIM][SCN] is poorly misci- ble, but the mutual solubility of the two increases gradually with increasing ionic liquid concentration.There are not only the electrostatic interactions between the anions and the cations, dispersions between the non-polar molecules, but also the CH--N hydrogen bond and the steric hindrance of imidazole ring in the mixed solution.
- Subjects
HEXANE; MOLECULAR dynamics; RADIAL distribution function; EXTRACTIVE distillation; STERIC hindrance; ELECTROSTATIC interaction
- Publication
Basic Sciences Journal of Textile Universities / Fangzhi Gaoxiao Jichu Kexue Xuebao, 2020, Vol 33, Issue 2, p93
- ISSN
1006-8341
- Publication type
Article
- DOI
10.13338/j.issn.1006-8341.2020.02.015