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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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Publication details

The article was received on 17 Jun 2016, accepted on 28 Sep 2016 and first published on 29 Sep 2016


Article type: Paper
DOI: 10.1039/C6CP04253H
Citation: Phys. Chem. Chem. Phys., 2016,18, 29156-29163
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    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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