{"title":"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","authors":"Jiro Suzuki, Yushu Matsushita","doi":"10.1002/mats.202300016","DOIUrl":null,"url":null,"abstract":"<p>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.</p>","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":null,"pages":null},"PeriodicalIF":1.8000,"publicationDate":"2023-05-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/mats.202300016","citationCount":"0","resultStr":"{\"title\":\"Kelvin's Tetrakaidecahedron as a Wigner–Seitz Cell Found in Spherically Microphase-Separated BCC Lattice from AB Diblock Copolymer by Monte Carlo Simulation\",\"authors\":\"Jiro Suzuki, Yushu Matsushita\",\"doi\":\"10.1002/mats.202300016\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>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.</p>\",\"PeriodicalId\":18157,\"journal\":{\"name\":\"Macromolecular Theory and Simulations\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":1.8000,\"publicationDate\":\"2023-05-04\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://onlinelibrary.wiley.com/doi/epdf/10.1002/mats.202300016\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Macromolecular Theory and Simulations\",\"FirstCategoryId\":\"5\",\"ListUrlMain\":\"https://onlinelibrary.wiley.com/doi/10.1002/mats.202300016\",\"RegionNum\":4,\"RegionCategory\":\"工程技术\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"POLYMER SCIENCE\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Macromolecular Theory and Simulations","FirstCategoryId":"5","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/mats.202300016","RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"POLYMER SCIENCE","Score":null,"Total":0}
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.
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.