Particle Distribution Informed by Chain Rigidity in Diblock Copolymer Melts:The Effect of Entropy

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外文摘要：We study the effect of chain rigidity on tailoring the nanoparticle locations for neutral and selective particles embedded in the lamellar morphology formed by semiflexible diblock copolymer chains using self-consistent field calculations.The nanoparticles are modeled through a cavity function,and the semiflexible chains are represented by the continuous Kratsky-Porod chain model.In general situation,the nanoparticles prefer to stay at the interface in order to reduce the interface areas and thus the system free energy.However,the particle distribution at the do-main center is subtle,and the underlying physics is intrinsically different depending on the polymer flexibility.In the case of flexible chains,the entropy just contributes a constant shift to the free energy when the nanoparticles move around the domain center indicating that the local metastable state if appears at the domain center is wholly attributed to the local minimum in the enthalpy.If the polymers are rigid,the variation of the particle distribution at the domain center has a close relation with the polymer rigidity and nanoparticle size.In the case of strongly rigid polymers with small nanoparticles,a nearly uniform particle distribution at the domain center is observed,while in other cases,a local enhance-ment of particle distribution there is found.In contrast to the case of flexible chains,further analysis reveals the crucial role of entropy in control-ling the shape of particle distributions at the phase domain.Specifically,the local metastable state appears in the domain center is determined by the large entropy there which arises from the weak coupling of bond orientations that allows the polymer chains to be relatively relaxed.When the particle becomes selective,its distribution in the phase domain exhibits a shift almost uniformly rather than changes its profile,and the un-derlying physics still holds.In all,our study establishes a strong coupling between the chain rigidity and effect of entropy.

外文关键词：

Semiflexible diblock copolymerNanoparticle distributionSelf-consistent field theoryEntropic effect

作者：

Yuguo Chen、Shuanhu Qi、Ying Jiang

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作者单位：

School of Chemistry,Beihang University,Beijing 100191,China

基金：

National Natural Science Foundation of ChinaFundamental Research Funds for the Central UniversitiesFundamental Research Funds for the Central Universities from Beihang University

项目编号：

22173002YWF-22-K-101

出版年：

2024

DOI：

10.1007/s10118-023-3053-9

高分子科学(英文版)

中国化学会　中国科学院化学研究所

高分子科学(英文版)

CSTPCD

影响因子：0.721

ISSN：0256-7679

年,卷(期)：2024.42(3)

参考文献量53