{"title":"Architectural Effects of Biodegradable Block Copolymers on Enhancing PLA/PCL Blend Compatibility: Molecular Dynamics Simulations","authors":"Orrasa Prasitnok, Khongvit Prasitnok","doi":"10.1021/acs.macromol.5c00158","DOIUrl":null,"url":null,"abstract":"We employed molecular dynamics simulations to investigate the efficiency of polylactic acid (PLA)-, poly(caprolactone) (PCL)-, and poly(ethylene glycol) (PEG)-based biodegradable copolymers as compatibilizers in PLA/PCL blends. Di- and triblock copolymers with various block sequences were systematically designed and studied. The findings reveal that the block type and architecture of the copolymers play a crucial role in determining their compatibilization efficiency. Specifically, our unentangled copolymers with PLA blocks at the chain ends, particularly triblock structures, exhibit good localization within both PLA and PCL homopolymer phases. This localization enhances interphase interactions and improves the melt tensile performance of the blends. In contrast, copolymers with PCL blocks at the chain ends, especially triblock architectures, tend to localize preferentially within the PCL phase, leading to less effective compatibilization. These insights could pave the way for the development of tailored compatibilizers to optimize the properties of immiscible polymer blends.","PeriodicalId":51,"journal":{"name":"Macromolecules","volume":"183 1","pages":""},"PeriodicalIF":5.2000,"publicationDate":"2025-04-03","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.5c00158","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
We employed molecular dynamics simulations to investigate the efficiency of polylactic acid (PLA)-, poly(caprolactone) (PCL)-, and poly(ethylene glycol) (PEG)-based biodegradable copolymers as compatibilizers in PLA/PCL blends. Di- and triblock copolymers with various block sequences were systematically designed and studied. The findings reveal that the block type and architecture of the copolymers play a crucial role in determining their compatibilization efficiency. Specifically, our unentangled copolymers with PLA blocks at the chain ends, particularly triblock structures, exhibit good localization within both PLA and PCL homopolymer phases. This localization enhances interphase interactions and improves the melt tensile performance of the blends. In contrast, copolymers with PCL blocks at the chain ends, especially triblock architectures, tend to localize preferentially within the PCL phase, leading to less effective compatibilization. These insights could pave the way for the development of tailored compatibilizers to optimize the properties of immiscible polymer blends.
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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