{"title":"Universal Scaling Behaviors of Interfacial Thickness in Polymer Globules","authors":"Joohyeong Park, Hyun Woo Cho","doi":"10.1021/acs.macromol.4c01436","DOIUrl":null,"url":null,"abstract":"By employing parallel tempering molecular dynamics simulations with a bead-spring model, we investigate the universal scaling of interfacial thickness in polymer globules. Our findings reveal that while conventional predictions assuming a sharp interface effectively describe the transition in polymer size from coiled to globule states with temperature variations, they fail to capture the core density of the globules. This failure is attributed to a substantial interfacial thickness relative to the globule size, suggesting the existence of polymers in an intermediate regime before reaching fully collapsed states. Notably, the observed interfacial thickness displays universal scaling behaviors predicted by previous field-theoretical approaches, affirming the existence of a distinct intermediate globular regime identifiable by its unique scaling of interfacial thickness. We demonstrate that discrepancies in the scaling behavior of core density in intermediate regimes can be quantitatively accounted for by the universal scaling of interfacial thickness, highlighting the critical importance of considering interfacial thickness for a precise understanding of the conformations and associated structural properties of polymer globules.","PeriodicalId":51,"journal":{"name":"Macromolecules","volume":null,"pages":null},"PeriodicalIF":5.1000,"publicationDate":"2024-11-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Macromolecules","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1021/acs.macromol.4c01436","RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"POLYMER SCIENCE","Score":null,"Total":0}
引用次数: 0
Abstract
By employing parallel tempering molecular dynamics simulations with a bead-spring model, we investigate the universal scaling of interfacial thickness in polymer globules. Our findings reveal that while conventional predictions assuming a sharp interface effectively describe the transition in polymer size from coiled to globule states with temperature variations, they fail to capture the core density of the globules. This failure is attributed to a substantial interfacial thickness relative to the globule size, suggesting the existence of polymers in an intermediate regime before reaching fully collapsed states. Notably, the observed interfacial thickness displays universal scaling behaviors predicted by previous field-theoretical approaches, affirming the existence of a distinct intermediate globular regime identifiable by its unique scaling of interfacial thickness. We demonstrate that discrepancies in the scaling behavior of core density in intermediate regimes can be quantitatively accounted for by the universal scaling of interfacial thickness, highlighting the critical importance of considering interfacial thickness for a precise understanding of the conformations and associated structural properties of polymer globules.
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.