{"title":"Isolating the Effect of Crosslink Densities on Mechanical Properties of Isotactic Polypropylene Using Dissipative Particle Dynamics","authors":"Yoshitake Suganuma, James A. Elliott","doi":"10.1002/mats.202370007","DOIUrl":null,"url":null,"abstract":"<p><b>Front Cover</b>: In article number 2300014, Yoshitake Suganuma and James A. Elliott investigate the effect of crosslink density on mechanical properties of isotactic polypropylene (iPP) by the dissipative particle dynamics (DPD) method. Coarse-grained structures of iPP (blue chains) with different numbers of crosslinks (magenta spheres) are developed from an all-atom model of iPP by Bayesian optimization, and their tensile tests are performed in DPD simulations.\n\n <figure>\n <div><picture>\n <source></source></picture><p></p>\n </div>\n </figure></p>","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":"32 4","pages":""},"PeriodicalIF":1.8000,"publicationDate":"2023-07-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/mats.202370007","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Macromolecular Theory and Simulations","FirstCategoryId":"5","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/mats.202370007","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}
引用次数: 0
Abstract
Front Cover: In article number 2300014, Yoshitake Suganuma and James A. Elliott investigate the effect of crosslink density on mechanical properties of isotactic polypropylene (iPP) by the dissipative particle dynamics (DPD) method. Coarse-grained structures of iPP (blue chains) with different numbers of crosslinks (magenta spheres) are developed from an all-atom model of iPP by Bayesian optimization, and their tensile tests are performed in DPD simulations.
封面:在2300014号文章中，Yoshitake Suganuma和James A. Elliott用耗散粒子动力学(DPD)方法研究了交联密度对等规聚丙烯(iPP)力学性能的影响。采用贝叶斯优化方法，从iPP的全原子模型出发，得到了具有不同交联数(品红球)的iPP(蓝链)粗粒结构，并在DPD模拟中进行了拉伸试验。
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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