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Solvent-induced morphological transitions in methacrylate-based block-copolymer aggregates.
Journal of Colloid and Interface Science ( IF 9.4 ) Pub Date : 2020-03-24 , DOI: 10.1016/j.jcis.2020.03.067 Gerardo Campos-Villalobos 1 , Flor R Siperstein 1 , Arvin Charles 1 , Alessandro Patti 1
Journal of Colloid and Interface Science ( IF 9.4 ) Pub Date : 2020-03-24 , DOI: 10.1016/j.jcis.2020.03.067 Gerardo Campos-Villalobos 1 , Flor R Siperstein 1 , Arvin Charles 1 , Alessandro Patti 1
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Poly(ethylene oxide)-b-poly(butylmethacrylate) (PEO-b-PBMA) copolymers have recently been identified as excellent building blocks for the synthesis of hierarchical nanoporous materials. Nevertheless, while experiments have unveiled their potential to form bicontinuous phases and vesicles, a general picture of their phase and aggregation behavior is still missing. By performing Molecular Dynamics simulations, we here apply our recent coarse-grained model of PEO-b-PBMA to investigate its self-assembly in water and tetrahydrofuran (THF) and unveil the occurrence of a wide spectrum of mesophases. In particular, we find that the morphological phase diagram of this ternary system incorporates bicontinuous and lamellar phases at high copolymer concentrations, and finite-size aggregates, such as dispersed sheets or disk-like aggregates, spherical vesicles and rod-like vesicles, at low copolymer concentrations. The morphology of these mesophases can be controlled by tuning the THF/water relative content, which has a striking effect on the kinetics of self-assembly as well as on the resulting equilibrium structures. Our results disclose the fascinating potential of PEO-b-PBMA copolymers for the templated synthesis of nanostructured materials and offer a guideline to fine-tune their properties by accurately selecting the THF/water ratio.
中文翻译：
甲基丙烯酸酯基嵌段共聚物聚集体中溶剂诱导的形态学转变。
聚（环氧乙烷）-b-聚（甲基丙烯酸丁酯）（PEO-b-PBMA）共聚物最近被确定为用于合成纳米级多孔材料的出色构建基块。然而，尽管实验揭示了其形成双连续相和囊泡的潜力，但仍缺少其相态和聚集行为的总体图。通过执行分子动力学模拟，我们在这里应用我们最近的PEO-b-PBMA粗粒模型来研究其在水和四氢呋喃（THF）中的自组装，并揭示各种中间相的出现。特别是，我们发现该三元体系的形态相图包含了高共聚物浓度的双连续相和层状相，以及有限尺寸的聚集体，例如分散的片状或盘状聚集体，低共聚物浓度的球形囊泡和棒状囊泡。这些中间相的形态可以通过调节THF /水的相对含量来控制，这对自组装动力学以及最终的平衡结构具有显着影响。我们的研究结果揭示了PEO-b-PBMA共聚物在模板化合成纳米结构材料方面的迷人潜力，并提供了通过准确选择THF /水比来微调其性能的指南。
更新日期：2020-03-26
中文翻译：
甲基丙烯酸酯基嵌段共聚物聚集体中溶剂诱导的形态学转变。
聚（环氧乙烷）-b-聚（甲基丙烯酸丁酯）（PEO-b-PBMA）共聚物最近被确定为用于合成纳米级多孔材料的出色构建基块。然而，尽管实验揭示了其形成双连续相和囊泡的潜力，但仍缺少其相态和聚集行为的总体图。通过执行分子动力学模拟，我们在这里应用我们最近的PEO-b-PBMA粗粒模型来研究其在水和四氢呋喃（THF）中的自组装，并揭示各种中间相的出现。特别是，我们发现该三元体系的形态相图包含了高共聚物浓度的双连续相和层状相，以及有限尺寸的聚集体，例如分散的片状或盘状聚集体，低共聚物浓度的球形囊泡和棒状囊泡。这些中间相的形态可以通过调节THF /水的相对含量来控制，这对自组装动力学以及最终的平衡结构具有显着影响。我们的研究结果揭示了PEO-b-PBMA共聚物在模板化合成纳米结构材料方面的迷人潜力，并提供了通过准确选择THF /水比来微调其性能的指南。
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