{"title":"Ten Problems in Polymer Reactivity Prediction","authors":"Nicholas E. Jackson, Brett M. Savoie","doi":"10.1021/acs.macromol.4c02582","DOIUrl":null,"url":null,"abstract":"The phrase “polymer theory” is typically associated with classical predictions of structural, thermodynamic, or mechanical properties in which chemical structure is treated nonspecifically. This is because historically, modeling chemically specific polymer phenomena or predicting their properties required prohibitively costly computational methods. However, recent methodological developments have made previously inaccessible polymer reactivity predictions now potentially addressable with a combination of data-driven and physics-based computational approaches. This perspective highlights ten such problems, showcases related previous successes, and speculates on what the near future holds as working solutions to polymer reactivity prediction become available.","PeriodicalId":51,"journal":{"name":"Macromolecules","volume":"15 1","pages":""},"PeriodicalIF":5.1000,"publicationDate":"2025-02-17","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.4c02582","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
The phrase “polymer theory” is typically associated with classical predictions of structural, thermodynamic, or mechanical properties in which chemical structure is treated nonspecifically. This is because historically, modeling chemically specific polymer phenomena or predicting their properties required prohibitively costly computational methods. However, recent methodological developments have made previously inaccessible polymer reactivity predictions now potentially addressable with a combination of data-driven and physics-based computational approaches. This perspective highlights ten such problems, showcases related previous successes, and speculates on what the near future holds as working solutions to polymer reactivity prediction become available.
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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