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Dissipative particle dynamics simulations of H-shaped diblock copolymer self-assembly in solvent
Polymer ( IF 4.1 ) Pub Date : 2021-09-20 , DOI: 10.1016/j.polymer.2021.124198
Adam L. Harmat 1 , Sousa Javan Nikkhah 1, 2 , Maria Sammalkorpi 1, 3
Affiliation  

We examine the self-assembly of H-shaped block-copolymers as the function of the middle block to branch length ratio and interaction between the middle and branch blocks differing in their solvophobicity. The work shows that the examined H-shaped polymers readily transition from uniform mixing of the polymer species to domain formation and a variety of advanced assembly configurations including vesicles, onion-like, and multicompartment aggregates. We identify the polymer conformational and packing changes involved to extract governing interactions and molecule features giving rise to the different assembly structures. The findings are discussed in terms of the H-shaped polymer architecture and polymer assemblies. We conclude that the assembly structure is governed by the molecular level local curvature induced by the varying conformations of the polymers. The findings highlight that for H-shaped polymers the degree of polymerization and polymer chemistries in terms of solvation and mixing characteristics of the blocks are keys to controlling the assembling structures.



中文翻译:

H型二嵌段共聚物在溶剂中自组装的耗散粒子动力学模拟

我们检查 H 形嵌段共聚物的自组装作为中间嵌段与分支长度比的函数以及中间和分支嵌段之间的相互作用的函数,它们的疏溶剂性不同。研究表明,所检测的 H 形聚合物很容易从聚合物种类的均匀混合转变为域形成和各种先进的组装配置,包括囊泡、洋葱状和多室聚集体。我们确定了聚合物构象和堆积变化,以提取导致不同组装结构的控制相互作用和分子特征。根据 H 形聚合物结构和聚合物组件对这些发现进行了讨论。我们得出结论,组装结构受聚合物不同构象引起的分子水平局部曲率的控制。研究结果强调,对于 H 型聚合物,就嵌段的溶剂化和混合特性而言,聚合度和聚合物化学是控制组装结构的关键。

更新日期:2021-09-27
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