{"title":"二至五维长硬球聚合物链的蒙特卡罗模拟","authors":"Stefan Schnabel, Wolfhard Janke","doi":"10.1002/mats.202200080","DOIUrl":null,"url":null,"abstract":"<p>Simulations are performed for long hard-sphere polymer chains using a recently developed binary-tree based Monte Carlo method. Systems in two to five dimensions with free and periodic boundary conditions and up to 10<sup>7</sup> repeat units are considered. The analysis is focused on scaling properties of the end-to-end distance and the entropy and their dependence on the sphere diameter. To this end new methods for measuring entropy and its derivatives are introduced. By determining the Flory exponent ν and the weakly universal amplitude ratio of end-to-end distance to radius of gyration we find that the system generally reproduces the behavior of self-avoiding lattice walks in strong support of universality.</p>","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":"32 5","pages":""},"PeriodicalIF":1.8000,"publicationDate":"2023-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/mats.202200080","citationCount":"1","resultStr":"{\"title\":\"Monte Carlo Simulation of Long Hard-Sphere Polymer Chains in Two to Five Dimensions\",\"authors\":\"Stefan Schnabel, Wolfhard Janke\",\"doi\":\"10.1002/mats.202200080\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>Simulations are performed for long hard-sphere polymer chains using a recently developed binary-tree based Monte Carlo method. Systems in two to five dimensions with free and periodic boundary conditions and up to 10<sup>7</sup> repeat units are considered. The analysis is focused on scaling properties of the end-to-end distance and the entropy and their dependence on the sphere diameter. To this end new methods for measuring entropy and its derivatives are introduced. By determining the Flory exponent ν and the weakly universal amplitude ratio of end-to-end distance to radius of gyration we find that the system generally reproduces the behavior of self-avoiding lattice walks in strong support of universality.</p>\",\"PeriodicalId\":18157,\"journal\":{\"name\":\"Macromolecular Theory and Simulations\",\"volume\":\"32 5\",\"pages\":\"\"},\"PeriodicalIF\":1.8000,\"publicationDate\":\"2023-03-18\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://onlinelibrary.wiley.com/doi/epdf/10.1002/mats.202200080\",\"citationCount\":\"1\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Macromolecular Theory and Simulations\",\"FirstCategoryId\":\"5\",\"ListUrlMain\":\"https://onlinelibrary.wiley.com/doi/10.1002/mats.202200080\",\"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.202200080","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}
Monte Carlo Simulation of Long Hard-Sphere Polymer Chains in Two to Five Dimensions
Simulations are performed for long hard-sphere polymer chains using a recently developed binary-tree based Monte Carlo method. Systems in two to five dimensions with free and periodic boundary conditions and up to 107 repeat units are considered. The analysis is focused on scaling properties of the end-to-end distance and the entropy and their dependence on the sphere diameter. To this end new methods for measuring entropy and its derivatives are introduced. By determining the Flory exponent ν and the weakly universal amplitude ratio of end-to-end distance to radius of gyration we find that the system generally reproduces the behavior of self-avoiding lattice walks in strong support of universality.
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.