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Microcosmic understanding on thickening capability of copolymers in supercritical carbon dioxide: the key role of pi-pi stacking

机译：关于超临界二氧化碳中共聚物增厚能力的微观认识：PI-PI堆叠的关键作用

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摘要

In this study, styrene/heptadecafluorodecyl acrylate (St-HFDA) copolymers of different compositions were synthetized for the purpose of thickening supercritical carbon dioxide (SC-CO2). The cloud point pressures of the copolymer-CO2 mixtures and the thickening effects of these copolymers for SC-CO2 were measured. Molecular dynamics (MD) simulations were used to evaluate the intermolecular interactions and microstructures of polymer-CO2 systems, the copolymer-CO2 interaction energy, cohesive energy density (CED), solubility parameter, equilibrium conformations and radial distribution functions (RDFs) were obtained, which provided useful information for microscopic understanding on the thickening capability of copolymers in SC-CO2. It was found that all the synthesized St-HFDA copolymers induced greater viscosity enhancements of SC-CO2 compared to poly(Heptadecafluorodecyl acrylate) (PHFDA), and p-p stacking of the Styrene (St) groups played a key role in thickening SC-CO2. On one hand, the introduction of the St groups into PHFDA weakened the CO2-philicity of the polymers by reducing the polymer-CO2 interaction and increasing polymer-polymer interactions, resulting in higher cloud point pressure in SC-CO2 compared to PHFDA. On the other hand, the increase of the polymer-polymer interaction via p-p stacking provided an associative force to thicken SC-CO2. The subtle relationship between the copolymer composition and thickening abilities of the copolymers in SC-CO2 were evaluated and the optimum styrene molar ratio was determined. It can be concluded that the content of the CO2-philic HFDA groups and the CO2-phobic St groups in the copolymers should be optimized to achieve the balance between the solubility and the thickening capability.
机译：在该研究中，为了增厚超临界二氧化碳（SC-CO2），合成了不同组合物的苯乙烯/庚二氟二癸基丙烯酸酯（ST-HFDA）共聚物。测定共聚物-CO2混合物的浊点压力和这些共聚物对SC-CO 2的增稠效果。分子动力学（MD）模拟用于评估聚合物-CO2系统的分子间相互作用和微观结构，获得共聚物-CO2相互作用能量，粘性能量密度（CED），溶解度参数，平衡构象和径向分布函数（RDF）这提供了关于SC-CO2中共聚物增稠能力的显微镜的有用信息。结果发现，与聚（庚二氟二癸酯）（PHFDA）相比，所有合成的ST-HFDA共聚物诱导SC-CO2的更大粘度增强，并且苯乙烯（ST）基团的P-P堆叠在增稠SC-CO 2中发挥了关键作用。一方面，通过降低聚合物-CO2相互作用和增加聚合物 - 聚合物相互作用，将ST基团引入PHFDA的二氧化碳性质，导致SC-CO2中较高的浊点压力与PHFDA相比。另一方面，通过P-P堆叠的聚合物 - 聚合物相互作用的增加提供了增厚SC-CO2的关联力。评价共聚物组合物与SC-CO 2中共聚物的增稠能力之间的微妙关系，并测定最佳苯乙烯比。可以得出结论，应优化共聚物中的CO2-素HFDA基团和CO 2-Phobic ST基团的含量，以达到溶解度与增厚能力之间的平衡。

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  • 来源
    《RSC Advances》 |2017年第55期|共7页
  • 作者

    Sun Wenchao; Sun Baojiang; Li Ying; Fan Haiming; Gao Yonghai; Sun Haoyang; Li Guangchao;

  • 作者单位

    China Univ Petr Sch Petr Engn Qingdao 266580 Shandong Peoples R China;

    China Univ Petr Sch Petr Engn Qingdao 266580 Shandong Peoples R China;

    Shandong Univ Key Lab Colloid &

    Interface Chem Staten Educ Minist Jinan 250100 Shandong Peoples R China;

    China Univ Petr Sch Petr Engn Qingdao 266580 Shandong Peoples R China;

    China Univ Petr Sch Petr Engn Qingdao 266580 Shandong Peoples R China;

    Shandong Univ Key Lab Colloid &

    Interface Chem Staten Educ Minist Jinan 250100 Shandong Peoples R China;

    China Natl Petr Corp Beijing Xingyou Project Management Co Ltd Beijing 100083 Peoples R China;

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