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Issue 42, 2016
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Molecular dynamics study of di-CF4 based reverse micelles in supercritical CO2

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Abstract

Reverse micelles (RMs) in supercritical CO2 (scCO2) are promising alternatives for organic solvents, especially when both polar and non-polar components are involved. Fluorinated surfactants, particularly double-chain fluorocarbon surfactants, are able to form well-structured RMs in scCO2. The inherent self-assembly mechanisms of surfactants in scCO2 are still subject to discussion. In this study, molecular dynamics simulations are performed to investigate the self-aggregation behavior of di-CF4 based RMs in scCO2, and stable and spherical RMs are formed. The dynamics process and the self-assembly structure in the RMs reveal a three-step mechanism to form the RMs, that is, small RMs, rod-like RMs and fusion of the rod-like RMs. Hydrogen-bonds between headgroups and water molecules, and salt bridges linking Na+ ions, headgroups and water molecules enhance the interfacial packing efficiency of the surfactant. The results show that di-CF4 molecules have a high surfactant coverage at the RM interface, implying a high CO2-philicity. This mainly results from bending of the short chain (C–COO–CH2–(CF2)3–CF3) due to the flexible carboxyl group. The microscopic insight provided in this study is helpful in understanding surfactant self-assembly phenomena and designing new CO2-philic surfactants.

Graphical abstract: Molecular dynamics study of di-CF4 based reverse micelles in supercritical CO2

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Supplementary files

Article information


Submitted
17 Jun 2016
Accepted
28 Sep 2016
First published
29 Sep 2016

Phys. Chem. Chem. Phys., 2016,18, 29156-29163
Article type
Paper
Author version available

Molecular dynamics study of di-CF4 based reverse micelles in supercritical CO2

B. Liu, X. Tang, W. Fang, X. Li, J. Zhang, Z. Zhang, Y. Shen, Y. Yan, X. Sun and J. He, Phys. Chem. Chem. Phys., 2016, 18, 29156
DOI: 10.1039/C6CP04253H

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