Park Jihoon, Jung Je-Yeon, Shin Hyun-Woo, Park Jong-Wan, Bang Joona, Huh June
Department of Chemical and Biological Engineering, Korea University, Seoul 02841, Korea.
College of Medicine, Seoul National University, Seoul 03080, Korea.
Polymers (Basel). 2022 Jun 6;14(11):2301. doi: 10.3390/polym14112301.
We computationally investigate the conformational behavior, "bridging" chain, between different the phase-separated domains vs "looping" chain on the same domain, for two chain architectures of ABA triblock copolymers, one with a linear architecture (L-TBC) and the other with comb architecture (C-TBC) at various segregation regimes using dissipative particle dynamics (DPD) simulations. The power-law relation between the bridge fraction (Φ) and the interaction parameter (χ) for C-TBC is found to be Φ∼χ-1.6 in the vicinity of the order-disorder transition (χODT), indicating a drastic conversion from the bridge to the loop conformation. When χ further increases, the bridge-loop conversions slow down to have the power law, Φ∼χ-0.18, approaching the theoretical power law Φ∼χ-1/9 predicted in the strong segregation limit. The conformational assessment conducted in the present study can provide a strategy of designing optimal material and processing conditions for triblock copolymer either with linear or comb architecture to be used for thermoplastic elastomer or molecular nanocomposites.
我们使用耗散粒子动力学（DPD）模拟，对ABA三嵌段共聚物的两种链结构（一种是线性结构（L-TBC），另一种是梳状结构（C-TBC））在不同相分离状态下，不同相分离域之间的构象行为“桥接”链与同一域上的“环化”链进行了计算研究。发现在有序-无序转变（χODT）附近，C-TBC的桥接分数（Φ）与相互作用参数（χ）之间的幂律关系为Φ∼χ-1.6，表明从桥接构象到环化构象的急剧转变。当χ进一步增加时，桥接-环化转变减缓，呈现幂律关系Φ∼χ-0.18，接近在强相分离极限下预测的理论幂律Φ∼χ-1/9。本研究中进行的构象评估可为设计具有线性或梳状结构的三嵌段共聚物的最佳材料和加工条件提供策略，这些共聚物可用于热塑性弹性体或分子纳米复合材料。
