{"title":"模型聚合物系统复制慢阿伦尼乌斯过程的实验特征","authors":"Chun Li, and , Simone Napolitano*, ","doi":"10.1021/acs.macromol.5c0092110.1021/acs.macromol.5c00921","DOIUrl":null,"url":null,"abstract":"<p >We identify the dynamic signatures of the slow Arrhenius process (SAP), which is a relaxation mechanism experimentally observed in polymers and small organic molecules. By applying these criteria to the analysis of the desorption of 1,4-polybutadiene (PB) chains from a series of flat substrates, an archetypal system to investigate interfacial equilibration mechanisms, we verify that molecular dynamics (MD) simulations can reproduce the characteristic features of the SAP. By systematically exploring the role of the different components of the force field, we build up a class of model polymer systems that can be employed to study equilibration mechanisms mediated by the SAP. Our work sheds light on the molecular origin of the SAP and elucidates the role of intramolecular interactions in the relaxation of polymer melts.</p>","PeriodicalId":51,"journal":{"name":"Macromolecules","volume":"58 10","pages":"5377–5383 5377–5383"},"PeriodicalIF":5.2000,"publicationDate":"2025-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Model Polymer Systems Replicate the Experimental Features of the Slow Arrhenius Process\",\"authors\":\"Chun Li, and , Simone Napolitano*, \",\"doi\":\"10.1021/acs.macromol.5c0092110.1021/acs.macromol.5c00921\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p >We identify the dynamic signatures of the slow Arrhenius process (SAP), which is a relaxation mechanism experimentally observed in polymers and small organic molecules. By applying these criteria to the analysis of the desorption of 1,4-polybutadiene (PB) chains from a series of flat substrates, an archetypal system to investigate interfacial equilibration mechanisms, we verify that molecular dynamics (MD) simulations can reproduce the characteristic features of the SAP. By systematically exploring the role of the different components of the force field, we build up a class of model polymer systems that can be employed to study equilibration mechanisms mediated by the SAP. Our work sheds light on the molecular origin of the SAP and elucidates the role of intramolecular interactions in the relaxation of polymer melts.</p>\",\"PeriodicalId\":51,\"journal\":{\"name\":\"Macromolecules\",\"volume\":\"58 10\",\"pages\":\"5377–5383 5377–5383\"},\"PeriodicalIF\":5.2000,\"publicationDate\":\"2025-05-07\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Macromolecules\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://pubs.acs.org/doi/10.1021/acs.macromol.5c00921\",\"RegionNum\":1,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"POLYMER SCIENCE\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Macromolecules","FirstCategoryId":"92","ListUrlMain":"https://pubs.acs.org/doi/10.1021/acs.macromol.5c00921","RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"POLYMER SCIENCE","Score":null,"Total":0}
Model Polymer Systems Replicate the Experimental Features of the Slow Arrhenius Process
We identify the dynamic signatures of the slow Arrhenius process (SAP), which is a relaxation mechanism experimentally observed in polymers and small organic molecules. By applying these criteria to the analysis of the desorption of 1,4-polybutadiene (PB) chains from a series of flat substrates, an archetypal system to investigate interfacial equilibration mechanisms, we verify that molecular dynamics (MD) simulations can reproduce the characteristic features of the SAP. By systematically exploring the role of the different components of the force field, we build up a class of model polymer systems that can be employed to study equilibration mechanisms mediated by the SAP. Our work sheds light on the molecular origin of the SAP and elucidates the role of intramolecular interactions in the relaxation of polymer melts.
期刊介绍：
Macromolecules publishes original, fundamental, and impactful research on all aspects of polymer science. Topics of interest include synthesis (e.g., controlled polymerizations, polymerization catalysis, post polymerization modification, new monomer structures and polymer architectures, and polymerization mechanisms/kinetics analysis); phase behavior, thermodynamics, dynamic, and ordering/disordering phenomena (e.g., self-assembly, gelation, crystallization, solution/melt/solid-state characteristics); structure and properties (e.g., mechanical and rheological properties, surface/interfacial characteristics, electronic and transport properties); new state of the art characterization (e.g., spectroscopy, scattering, microscopy, rheology), simulation (e.g., Monte Carlo, molecular dynamics, multi-scale/coarse-grained modeling), and theoretical methods. Renewable/sustainable polymers, polymer networks, responsive polymers, electro-, magneto- and opto-active macromolecules, inorganic polymers, charge-transporting polymers (ion-containing, semiconducting, and conducting), nanostructured polymers, and polymer composites are also of interest. Typical papers published in Macromolecules showcase important and innovative concepts, experimental methods/observations, and theoretical/computational approaches that demonstrate a fundamental advance in the understanding of polymers.
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