Daniel L. Vigil, , , Glenn H. Fredrickson*, , and , Jian Qin*,
{"title":"星型聚合物可逆凝胶化的相干态场理论","authors":"Daniel L. Vigil, , , Glenn H. Fredrickson*, , and , Jian Qin*, ","doi":"10.1021/acs.macromol.5c01825","DOIUrl":null,"url":null,"abstract":"<p >A coherent states field theory (CST) framework for reversible gelation of end-functional <i>f</i>-arm stars is presented, which implicitly enumerates all cross-linking patterns and generates the correct statistical weight for each type of cluster. At the mean-field level, the CST produces only tree-like clusters, and recovers all essential predictions of the Flory–Stockmayer (FS) theory. In particular, the saddle-point (mean-field) condition reproduces the FS condition for gelation. When applied to solutions of associative polymer stars in an implicit solvent, this mean-field theory predicts a two-phase region where sol and gel phases of different composition coexist. Beyond the mean-field level, where both tree and looplike clusters are present, we develop a loop density operator by considering the spatial translation of finite clusters. The field theory is then fully developed and analyzed at the Gaussian level of fluctuations. Phantom stars, dilute solutions, and dense melts are studied to better understand the predictions of the Gaussian theory, including those for the loop density and fluctuation corrections to the cluster number density. It is shown that the contributions from the excluded volume interaction do not affect the density of loops at the Gaussian level, although they do affect the bonding probability.</p>","PeriodicalId":51,"journal":{"name":"Macromolecules","volume":"58 19","pages":"10920–10936"},"PeriodicalIF":5.2000,"publicationDate":"2025-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Coherent State Field Theory for Reversible Gelation of Star Polymers\",\"authors\":\"Daniel L. Vigil, , , Glenn H. Fredrickson*, , and , Jian Qin*, \",\"doi\":\"10.1021/acs.macromol.5c01825\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p >A coherent states field theory (CST) framework for reversible gelation of end-functional <i>f</i>-arm stars is presented, which implicitly enumerates all cross-linking patterns and generates the correct statistical weight for each type of cluster. At the mean-field level, the CST produces only tree-like clusters, and recovers all essential predictions of the Flory–Stockmayer (FS) theory. In particular, the saddle-point (mean-field) condition reproduces the FS condition for gelation. When applied to solutions of associative polymer stars in an implicit solvent, this mean-field theory predicts a two-phase region where sol and gel phases of different composition coexist. Beyond the mean-field level, where both tree and looplike clusters are present, we develop a loop density operator by considering the spatial translation of finite clusters. The field theory is then fully developed and analyzed at the Gaussian level of fluctuations. Phantom stars, dilute solutions, and dense melts are studied to better understand the predictions of the Gaussian theory, including those for the loop density and fluctuation corrections to the cluster number density. It is shown that the contributions from the excluded volume interaction do not affect the density of loops at the Gaussian level, although they do affect the bonding probability.</p>\",\"PeriodicalId\":51,\"journal\":{\"name\":\"Macromolecules\",\"volume\":\"58 19\",\"pages\":\"10920–10936\"},\"PeriodicalIF\":5.2000,\"publicationDate\":\"2025-09-26\",\"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.5c01825\",\"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.5c01825","RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"POLYMER SCIENCE","Score":null,"Total":0}
Coherent State Field Theory for Reversible Gelation of Star Polymers
A coherent states field theory (CST) framework for reversible gelation of end-functional f-arm stars is presented, which implicitly enumerates all cross-linking patterns and generates the correct statistical weight for each type of cluster. At the mean-field level, the CST produces only tree-like clusters, and recovers all essential predictions of the Flory–Stockmayer (FS) theory. In particular, the saddle-point (mean-field) condition reproduces the FS condition for gelation. When applied to solutions of associative polymer stars in an implicit solvent, this mean-field theory predicts a two-phase region where sol and gel phases of different composition coexist. Beyond the mean-field level, where both tree and looplike clusters are present, we develop a loop density operator by considering the spatial translation of finite clusters. The field theory is then fully developed and analyzed at the Gaussian level of fluctuations. Phantom stars, dilute solutions, and dense melts are studied to better understand the predictions of the Gaussian theory, including those for the loop density and fluctuation corrections to the cluster number density. It is shown that the contributions from the excluded volume interaction do not affect the density of loops at the Gaussian level, although they do affect the bonding probability.
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.