Molecular dynamics simulation of supercritical CO<sub>2</sub> microemulsion with ionic liquid domains: Structures and properties

Hongyue Zhu; Ying Li; Hongrui Ren; Dan Zhou; Jianzhong Yin

doi:10.1016/j.cjche.2019.04.005

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Molecular dynamics simulation of supercritical CO₂ microemulsion with ionic liquid domains: Structures and properties

Fluid Dynamics and Transport Phenomena | Updated：2026-01-06

- Molecular dynamics simulation of supercritical CO₂ microemulsion with ionic liquid domains: Structures and properties
- Molecular dynamics simulation of supercritical CO₂ microemulsion with ionic liquid domains: Structures and properties
- 中国化学工程学报（英文版） 2019年27卷第11期页码：2653-2658
- Affiliations：
  
  State Key Laboratory of Fine Chemicals, School of Chemical Machinery and Safety, Dalian University of Technology,Dalian,China,116024
- Author bio：
- Funds：
- DOI：10.1016/j.cjche.2019.04.005
  中图分类号：
- 纸质出版：2019
- Accepted：
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Hongyue Zhu, Ying Li, Hongrui Ren, 等. Molecular dynamics simulation of supercritical CO₂ microemulsion with ionic liquid domains: Structures and properties[J]. 中国化学工程学报（英文版）, 2019,27(11):2653-2658. DOI: 10.1016/j.cjche.2019.04.005.

microemulsion with ionic liquid domains: Structures and properties[J]. 中国化学工程学报, 2019, 27(11): 2653-2658.
Hongyue Zhu, Ying Li, Hongrui Ren, 等. Molecular dynamics simulation of supercritical CO₂ microemulsion with ionic liquid domains: Structures and properties[J]. 中国化学工程学报（英文版）, 2019,27(11):2653-2658. DOI: 10.1016/j.cjche.2019.04.005. DOI：

microemulsion with ionic liquid domains: Structures and properties[J]. 中国化学工程学报, 2019, 27(11): 2653-2658. DOI： 10.1016/j.cjche.2019.04.005.

摘要

Abstract

Supercritical carbon dioxide microemulsions are great medium to combine two immiscible substances through forming nanoscale polar cores in nonpolar continuous phase with the help of proper surfactants. The properties of microemulsions could be significantly affected by their constituents and structures. In this work

molecular dynamics simulation was implemented to study supercritical carbon dioxide microemulsions containing ionic liquid[bmim

]

[PF

]

and water by adding surfactant Ls-36. Results showed that the above components could form spherical aggregates in CO

bulk phase with[bmim

]

[PF

]

and some water as the inner core

surfactant headgroups and water as the intermediate shell

and surfactant tails as the outer shell. The microstructure information about the outer shell was further investigated by defining an angle between the surfactant tail and the normal direction of the aggregate outer surface

which ranged from 78° to 125°. The influence of the ionic liquid content on the size and structure of microemulsions was explored and the best molar ratio between the ionic liquid and surfactant was around 1.25 for getti

ng maximum water solubility.

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Molecular dynamics simulation of supercritical CO2 microemulsion with ionic liquid domains: Structures and properties

Molecular dynamics simulation of supercritical CO2 microemulsion with ionic liquid domains: Structures and properties

DOI：10.1016/j.cjche.2019.04.005

摘要

Abstract

关键词

Keywords

references

Molecular dynamics simulation of supercritical CO₂ microemulsion with ionic liquid domains: Structures and properties

Molecular dynamics simulation of supercritical CO₂ microemulsion with ionic liquid domains: Structures and properties