揭示了PEG/PPG水性双相系统形成背后的分子相互作用
Alexandre M S Jorge1, Gonçalo M C Silva2, João A P Coutinho2
1CIEPQPF, FCTUC, Department of Chemical Engineering, University of Coimbra, Rua Sílvio Lima, Pólo II - Pinhal de Marrocos, 3030-790 Coimbra, Portugal. jfbpereira@eq.uc.pt.
Physical chemistry chemical physics : PCCP
|February 14, 2024
概括
研究聚合物/聚合物水性双相系统 (ATPS) 揭示了聚合物-水相互作用驱动阶段分离. 分子动力学和COSMO-RS模拟显示温度和水含量影响这些相互作用,影响ATPS形成.
科学领域:
- 物理化学 物理化学
- 聚合物科学 聚合物科学
- 热力学是一种热力学.
背景情况:
- 了解聚合物/聚合物水性双相系统 (ATPS) 中的分子相互作用至关重要,但仍有争议.
- 在水中聚乙烯糖醇 (PEG600) 和聚乙烯糖醇 (PPG400) 形成复杂系统.
- 这些系统中的相位行为对温度和组成都很敏感.
研究的目的:
- 研究PEG600/PPG400/水三元混合物中控制相分离的分子相互作用.
- 阐明温度和水度在这些相互作用中的作用.
- 为了将热力学特性与ATPS形成相关联.
主要方法:
- 在298K和323K处构建三元相图.
- 分子动力学 (MD) 模拟用于分析聚合物-聚合物和聚合物-水相互作用.
- 现实溶剂的导体样选模型 (COSMO-RS) 用于评估二元混合物的热力学特性.
主要成果:
- 阶段图,随着温度的增加,从0型转变为I型.
- 模拟MD显示分离/分离与增加的含水量和温度.
- 与PEG-水相互作用相比,PPG与水的相互作用显著减少,表明它们的关键作用.
结论:
- 在这些ATPS中,聚合物-水相互作用是控制相位分离的主要机制.
- 增加的温度和含水量通过削弱聚合物-水相互作用来促进分离.
- 科斯莫-RS的热力学预测支持ATPS形成中的聚合物-水相互作用的主导地位.
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