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Polymers 2018, 10(3), 268; doi:10.3390/polym10030268

Thickening Supercritical CO2 with π-Stacked Co-Polymers: Molecular Insights into the Role of Intermolecular Interaction

State Key Laboratory of Heavy Oil Processing, China University of Petroleum (East China), Qingdao 266580, China
Key Laboratory of Colloid and Interface Chemistry of State Education of Ministry, Shandong University, Jinan 250100, China
Department of Chemistry, Capital Normal University, Beijing 100048, China
Geological Logging Company, Shengli Petroleum Engineering Company, Petroleum Engineering Services Limited Company of China Petrochemical Corporation, Dongying 257100, China
Author to whom correspondence should be addressed.
Received: 16 January 2018 / Revised: 23 February 2018 / Accepted: 1 March 2018 / Published: 6 March 2018
(This article belongs to the Special Issue π-Stacked Polymers)
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Vinyl Benzoate/Heptadecafluorodecyl acrylate (VBe/HFDA) co-polymers were synthesized and characterized as thickening agents for supercritical carbon dioxide (SC-CO2). The solubility and thickening capability of the co-polymer samples in SC-CO2 were evaluated by measuring cloud point pressure and relative viscosity. The molecular dynamics (MD) simulation for all atoms was employed to simulate the microscopic molecular behavior and the intermolecular interaction of co-polymer–CO2 systems. We found that the introduction of VBe group decreased the polymer–CO2 interaction and increased the polymer–polymer interaction, leading to a reduction in solubility of the co-polymers in SC-CO2. However, the co-polymer could generate more effective inter-chain interaction and generate more viscosity enhancement compared to the Poly(Heptadecafluorodecyl) (PHFDA) homopolymer due to the driving force provided by π-π stacking of the VBe groups. The optimum molar ratio value for VBe in co-polymers for the viscosity enhancement of SC-CO2 was found to be 0.33 in this work. The P(HFDA0.67-co-VBe0.33) was able to enhance the viscosity of SC-CO2 by 438 times at 5 wt. %. Less VBe content would result in a lack of intermolecular interaction, although excessive VBe content would generate more intramolecular π-π stacking and less intermolecular π-π stacking. Both conditions reduce the thickening capability of the P(HFDA-co-VBe) co-polymer. This work presented the relationship between structure and performance of the co-polymers in SC-CO2 by combining experiment and molecular simulations. View Full-Text
Keywords: supercritical CO2; shale gas; thickening agent; co-polymer; molecular simulation supercritical CO2; shale gas; thickening agent; co-polymer; molecular simulation

This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Sun, W.; Sun, B.; Li, Y.; Huang, X.; Fan, H.; Zhao, X.; Sun, H.; Sun, W. Thickening Supercritical CO2 with π-Stacked Co-Polymers: Molecular Insights into the Role of Intermolecular Interaction. Polymers 2018, 10, 268.

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