Institute for Computational Physics, University of Stuttgart, D-70569 Stuttgart, Germany.
School of Computer Technologies and Control, St. Petersburg National Research University of Information Technologies, Mechanics and Optics, 197101 St. Petersburg, Russia.
Int J Mol Sci. 2023 Feb 1;24(3):2763. doi: 10.3390/ijms24032763.
The design of nanoassemblies can be conveniently achieved by tuning the strength of the hydrophobic interactions of block copolymers in selective solvents. These block copolymer micelles form supramolecular aggregates, which have attracted great attention in the area of drug delivery and imaging in biomedicine due to their easy-to-tune properties and straightforward large-scale production. In the present work, we have investigated the micellization process of linear-dendritic block copolymers in order to elucidate the effect of branching on the micellar properties. We focus on block copolymers formed by linear hydrophobic blocks attached to either dendritic neutral or charged hydrophilic blocks. We have implemented a simple protocol for determining the equilibrium micellar size, which permits the study of linear-dendritic block copolymers in a wide range of block morphologies in an efficient and parallelizable manner. We have explored the impact of different topological and charge properties of the hydrophilic blocks on the equilibrium micellar properties and compared them to predictions from self-consistent field theory and scaling theory. We have found that, at higher degrees of branching in the corona and for short polymer chains, excluded volume interactions strongly influence the micellar aggregation as well as their effective charge.
纳米组装体的设计可以通过调节嵌段共聚物在选择性溶剂中疏水相互作用的强度来方便地实现。这些嵌段共聚物胶束形成超分子聚集体，由于其易于调节的性质和简单的大规模生产，在药物输送和生物医学成像领域引起了极大的关注。在本工作中，我们研究了线性-树枝状嵌段共聚物的胶束化过程，以阐明支化对胶束性质的影响。我们专注于由线性疏水嵌段与树枝状中性或带电亲水嵌段连接而成的嵌段共聚物。我们实施了一种简单的方案来确定平衡胶束尺寸，该方案允许以有效和可并行的方式研究具有广泛嵌段形态的线性-树枝状嵌段共聚物。我们探讨了亲水嵌段的不同拓扑和电荷性质对平衡胶束性质的影响，并将其与自洽场理论和标度理论的预测进行了比较。我们发现，在冠状物中更高的支化度和较短的聚合物链的情况下，排除体积相互作用强烈影响胶束聚集以及它们的有效电荷。
