{"title":"Entropic Repulsion and Local Order in Doubly Tethered Polymers on a Surface","authors":"Min Chu, Dieter W. Heermann","doi":"10.1002/mats.202400077","DOIUrl":null,"url":null,"abstract":"<p>The behavior of (athermal) mobile doubly tethered polymers (ring-like in 3D) is investigated, on a 2D substrate using the bond fluctuation model. The end-monomers can move laterally within a constrained distance range. Conformational properties of loop polymers are analyzed and specifically the ordering of the 2D system of end-monomers. For this, the director is considered between the end-monomers for local ordering. As tethering density increases, a transition from mushroom-like conformations to nearly upright structures is observed, as is the case for linear grafted polymers. The effects of loop repulsion are explored, i.e., entropic repulsion, and tethering density on the order parameter and orientational correlations of the directors in 2D. Despite the lack of a global phase transition, local orientational order emerges in 2D due to loop interactions in 3D.</p>","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":"34 3","pages":""},"PeriodicalIF":1.8000,"publicationDate":"2025-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/mats.202400077","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Macromolecular Theory and Simulations","FirstCategoryId":"5","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/mats.202400077","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
The behavior of (athermal) mobile doubly tethered polymers (ring-like in 3D) is investigated, on a 2D substrate using the bond fluctuation model. The end-monomers can move laterally within a constrained distance range. Conformational properties of loop polymers are analyzed and specifically the ordering of the 2D system of end-monomers. For this, the director is considered between the end-monomers for local ordering. As tethering density increases, a transition from mushroom-like conformations to nearly upright structures is observed, as is the case for linear grafted polymers. The effects of loop repulsion are explored, i.e., entropic repulsion, and tethering density on the order parameter and orientational correlations of the directors in 2D. Despite the lack of a global phase transition, local orientational order emerges in 2D due to loop interactions in 3D.
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.