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首页> 外文期刊>Macromolecular theory and simulations >Dissipative Particle Dynamics Study of the Structural Inversion Process of pH-Responsive Polymeric Micelles
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Dissipative Particle Dynamics Study of the Structural Inversion Process of pH-Responsive Polymeric Micelles

机译：pH响应型聚合物胶束结构转化过程的耗散粒子动力学研究

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摘要

The thermodynamic stability and structural inversion process of polymeric micelles is explored that are formed by the purely pH-responsive poly(methacrylic acid)-b-poly((2-diethylamino)ethyl methacrylate) (PMAA-b-PDEA) diblock copolymer in aqueous environment with different pH (from pH 2 to 12) employing dissipative particle dynamics (DPD) simulations and coarse-grained models. In acid environments, thermodynamically stable micelles can be generated with well-defined micellar structures of a PMAA-core and PDEAcorona by protonation of the amine groups of PDEA segments. In stark contrast, in alkaline environments, the polymeric micelles invert their micellar structure (PDEA-core and PMAAcorona) by ionization of the carboxylic acid groups of PMAA segments. The mesoscopic simulations, which agree with experimental outcomes, reveal an isoelectric point at pH 7.2 and a wide pH interval where the polymeric micelles lose their thermodynamic stability and tend to precipitate. The structural inversion process triggered by the pH effect is characterized by a simultaneous immersion and ascent of polymeric segments.
机译：探索了由纯pH响应型聚（甲基丙烯酸）-b-聚（（2-二乙基氨基）甲基丙烯酸乙酯）（PMAA-b-PDEA）二嵌段共聚物在水溶液中形成的聚合物胶束的热力学稳定性和结构转化过程。使用耗散粒子动力学（DPD）模拟和粗粒度模型，在具有不同pH值（pH 2到12）的环境中。在酸性环境中，通过PDEA链段的胺基质子化，可以形成具有明确定义的PMAA-核心和PDEACorona胶束结构的热力学稳定胶束。与之形成鲜明对比的是，在碱性环境中，高分子胶束通过电离PMAA链段的羧酸基团而反转其胶束结构（PDEA核和PMAA冕）。与实验结果一致的介观模拟显示，pH值为7.2的等电点和较宽的pH区间，其中聚合物胶束失去其热力学稳定性并趋于沉淀。 pH效应触发的结构转化过程的特征是聚合物链段同时浸入和上升。

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