基于对称二嵌段共聚物和平面纳米粒子的双态纳米复合材料:介观模拟

IF 3.2 3区 工程技术 Q2 CHEMISTRY, PHYSICAL
Maxim Malyshev, Daria Guseva and Pavel Komarov
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引用次数: 0

摘要

我们利用耗散粒子动力学研究了由对称 AB 二嵌段共聚物和平面纳米粒子(NP)组成的纳米复合材料的粗粒模型。NP 的尺寸超过了共聚物嵌段微相分离形成的片状畴的周期。该模型预测,由于 NP 的各向异性以及 NP 尺寸与基质畴周期之间的差异,NP 有两种稳定的取向。在 NP 与两个共聚物嵌段的相容性良好或较差的情况下,NP 平面的方向垂直于基体畴的平面。在选择性地与共聚物相互作用的情况下,NP 将被纳入与之相容性最好的嵌段所形成的畴中。在微相分离的早期阶段,共聚物嵌段沿 NP 表面分布的不平衡可以解释定向有序效应的出现。根据这一结果,我们可以将该体系视为双态纳米复合材料。我们还观察到,NP 的引入降低了共聚物嵌段的不相容阈值,超过该阈值就会发生微相分离。我们希望所报道的效应将有助于设计具有可切换特性的智能纳米材料。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Two-state nanocomposite based on symmetric diblock copolymer and planar nanoparticles: mesoscopic simulation†

Two-state nanocomposite based on symmetric diblock copolymer and planar nanoparticles: mesoscopic simulation†

We study a coarse-grained model of a nanocomposite consisting of a symmetric AB diblock copolymer and a planar nanoparticle (NP) using dissipative particle dynamics. The NP size exceeds the period of the lamellar domains formed by microphase separation of the copolymer blocks. The model predicts that the NP has two stable orientations due to its anisotropic nature and the difference between the NP size and the period of the matrix domains. In the case of good or poor compatibility of the NP with both copolymer blocks, the NP plane is oriented perpendicular to the plane of the matrix domains. In the case of selective interaction with the copolymer, the NP will be incorporated into the domain formed by the blocks with which it has the greatest compatibility. The appearance of the orientational ordering effect is explained by the imbalance in the distribution of copolymer blocks along the NP surface in the early stages of the microphase separation. This result allows us to consider this system as a two-state nanocomposite. It is also observed that the introduction of the NP reduces the incompatibility threshold of the copolymer blocks above which microphase separation occurs. We hope that the reported effect will be useful for the design of smart nanomaterials with switchable properties.

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来源期刊
Molecular Systems Design & Engineering
Molecular Systems Design & Engineering Engineering-Biomedical Engineering
CiteScore
6.40
自引率
2.80%
发文量
144
期刊介绍: Molecular Systems Design & Engineering provides a hub for cutting-edge research into how understanding of molecular properties, behaviour and interactions can be used to design and assemble better materials, systems, and processes to achieve specific functions. These may have applications of technological significance and help address global challenges.
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