化工学报2018，Vol.69Issue(2)：555-562,8.DOI:10.11949/j.issn.0438-1157.20170900
超临界二氧化碳-共溶剂体系与聚醋酸乙烯酯相互作用
Interaction between supercritial carbon dioxide-cosolvent and poly(vinyl acetate)
摘要
Abstract
The effect of cosolvents (ethanol, acetone, n-heptane) on the supercritical CO2 system were evaluated through the multi-scale molecular modeling and dissolution behavior measurement, which might improve the solvent-solvent and solvent-solute interactions and enhance the compatibility with polymer. The ab initio calculation showed that the interaction between ethanol and CO2 was the strongest one, followed by that of acetone and n-heptane. The molecular dynamics simulations indicated that ethanol significantly increased the solubility parameter of solvent, and the interaction of supercritical CO2-ethanol with PVAc chain was stronger than that of the other two at the same co-solvent content, which was helpful to improve the compatibility between PVAc and the solvent. The interaction between ethanol and CO2 was the strongest due to the bigger solubility parameter of ethanol and the obvious hydrogen bond between ethanol and CO2.The cloud point experiments confirmed that ethanol was the most effective to reduce the cloud point pressure of PVAc. The addition of cosolvent enhanced the compatibility of supercritical CO2 system with PVAc, and the solubility of PVAc in supercritical CO2-cosolvent increased with the mole fraction of cosolvent.关键词
二氧化碳/共溶剂/聚醋酸乙烯酯/溶解性/分子模拟Key words
carbon dioxide/cosolvent/poly(vinyl acetate)/solubility/molecular simulation分类
化学化工引用本文复制引用
胡冬冬,包磊,刘涛,郎美东,赵玲..超临界二氧化碳-共溶剂体系与聚醋酸乙烯酯相互作用[J].化工学报,2018,69(2):555-562,8.基金项目
国家重点研发计划项目(2016YFB0302201) （2016YFB0302201）
国家自然科学基金项目(21376087) （21376087）
中央高校基本科研业务费专项资助项目.supported by the National Key Research and Development Program of China(2016YFB0302201),the National Natural Science Foundation of China(21376087)and the Fundamental Research Funds for the Central Universities. （2016YFB0302201）
