用蒙特卡罗模拟在球形微相分离的BCC晶格和AB双嵌段共聚物中发现了维格纳-塞茨细胞的Kelvin四面体

IF 1.8 4区 工程技术 Q3 POLYMER SCIENCE Macromolecular Theory and Simulations Pub Date : 2023-05-04 DOI:10.1002/mats.202300016
Jiro Suzuki, Yushu Matsushita
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引用次数: 0

摘要

对不同组成的AB二嵌段共聚物的微相分离体态进行了Metropolis蒙特卡罗模拟。研究了长b块链端段的分布概率,确定了Wigner-Seitz (WS)细胞是四种已知周期结构(片层状、旋形、圆柱形和球形)的原始细胞。对于所研究的所有形态学,末端段通常被定位在远离WS细胞晶格点的几个不同的远位点上。其中,当A段的分数为0.25时,六边形棱柱型柱为WS,而当A段的分数为0.1时,形成体心立方(BCC)晶格,其端段定位于六边形框架以及截尾八面体或开尔文四面体(KT)的六个方面上,这在实际软质材料中很少发现。这一成就有力地指出,由大块自组装的双块聚合体形成的每个胶束本质上具有实际材料系统中等体积KT的框架。
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Kelvin's Tetrakaidecahedron as a Wigner–Seitz Cell Found in Spherically Microphase-Separated BCC Lattice from AB Diblock Copolymer by Monte Carlo Simulation

Metropolis Monte–Carlo simulation is carried out for microphase-separated bulk state of AB diblock copolymers with various compositions. The distribution probability of end segments in long B-block chain are explored to determine the Wigner–Seitz(WS) cells as primitive cells for four known periodic structures, lamellar-, Gyroid-, cylindrical-, and spherical ones. The end segments are commonly turned to be localized at the several distinct far sites from the lattice points of WS cells for all morphologies investigated. Among them, when the fraction of A segments is 0.25, a hexagonal prism type column appears as a WS, while when the fraction is much lower at 0.1, body-centered cubic(BCC) lattice is formed and its end segments are found to be localized at hexagonal frames and also on the six square faces of truncated octahedron or Kelvin's Tetrakaidecahedron(KT), which has rarely been found in real soft material ever. This achievement is strongly pointing that each micelle formed by self-assembled diblock coplymers in bulk have essentially the framework of equivolume KT in real material systems.

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来源期刊
Macromolecular Theory and Simulations
Macromolecular Theory and Simulations 工程技术-高分子科学
CiteScore
3.00
自引率
14.30%
发文量
45
审稿时长
2 months
期刊介绍: Macromolecular Theory and Simulations is the only high-quality polymer science journal dedicated exclusively to theory and simulations, covering all aspects from macromolecular theory to advanced computer simulation techniques.
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