Department of Chemical and Biological Engineering, Korea University, Seoul 02841, Korea.
College of Medicine, Seoul National University, Seoul 03080, Korea.
Int J Mol Sci. 2022 May 11;23(10):5374. doi: 10.3390/ijms23105374.
The order-disorder transitions (ODT) of core-shell bottle brush copolymer and its structural isomers were investigated by dissipative particle dynamics simulations and theoretically by random phase approximation. Introducing a chain topology parameter λ which parametrizes linking points between diblock chains each with monomers, the degree of incompatibility at ODT ((χN)ODT; χ being the Flory-Huggins interaction parameter between constituent monomers) was predicted as a function of chain topology parameter (λ) and the number of linked diblock chains per bottle brush copolymer (). It was found that there exists an optimal chain topology about λ at which (χN)ODT gets a minimum while the domain spacing remains nearly unchanged. The prediction provides a theoretical guideline for designing an optimal copolymer architecture capable of forming sub-10 nm periodic structures even with non-high χ components.
通过耗散粒子动力学模拟和随机相位近似理论研究了核壳刷型共聚物及其结构异构体的有序-无序转变（ODT）。通过引入一个链拓扑参数 λ，该参数参数化了每个具有单体的嵌段链之间的连接点，ODT 时的不相容度（(χN)ODT；χ 是组成单体之间的 Flory-Huggins 相互作用参数）被预测为链拓扑参数（λ）和每个瓶刷共聚物的连接嵌段链的数量（）的函数。结果发现，在 λ 存在一个最佳的链拓扑，在该拓扑下，(χN)ODT 达到最小值，而畴间距几乎保持不变。该预测为设计能够形成亚 10nm 周期性结构的最佳共聚物结构提供了理论指导，即使使用非高 χ 成分也是如此。
