采用介观动力学分子模拟(Mesodyn)和耗散颗粒动力学(DPD)分子模拟与流变等实验技术相结合的方法,研究了pH/无机盐敏感聚合物聚丙烯酸PAA在水溶液中的环境响应行为,考察了聚合物浓度、溶液离子强度、聚合物表面电荷对PAA相行为的影响.实验结论与模拟结果符合得很好,对照分析给出了聚丙烯酸的环境响应机制,为设计和应用环境敏感的智能体系提供指导和理论依据.%MesoDyn density functional and dissipative particle dynamic simulation methods were em-ployed to study the environmental-responsive behavior of poly(acrylic acid) (PAA) in aqueous solution, in-tegrated with the rheological experimental measurement. In particular, the variation of phase behavior of poly(acrylic acid) caused by the change of the concentration of the polymer, pH, and ionic strength has been investigated. The mesoscopic morphology formation of PAA systems in different environment conditions was identified, and the effect of the interaction between PAA chains on the formation of micelles was dis-cussed. The simulation phase structure agrees very well with the phenomenon observed in experiments, and the environmental response mechanism of PAA determined by combinating the experimental and simulation results might provide impactful direction for the design of smart fluid in practical processes.
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