{"title":"利用化学信息学工具鉴定具有增强强度和可降解性的聚乳酸树脂的功能添加剂","authors":"Shigetaka Tsubouchi*, , , Tomio Iwasaki, , , Yusuke Asari, , , Takashi Isobe, , , Rei Kurokawa, , and , Daisuke Aoki, ","doi":"10.1021/acsapm.5c01096","DOIUrl":null,"url":null,"abstract":"<p >Polylactic acid (PLA) is a promising biobased polymer that contributes to carbon neutrality, yet its limited mechanical strength and slow biodegradation hinder wider industrial use. In this study, we sought to overcome these limitations by identifying functional additives using a data-driven approach with the Chemicals Informatics (CI) material search tool. Among a vast data set of published materials, adipic acid and 3,3′-dithiodipropionic acid were selected as promising candidates. Molecular simulations indicated that these additives enhance intermolecular interactions with PLA prior to hydrolysis. PLA resins containing the selected additives were fabricated via melt blending and evaluated through mechanical and hydrolytic testing. The modified PLA exhibited a more than 10 MPa improvement in yield strength and significantly faster degradation in alkaline conditions compared to the additive-free resin. These findings demonstrate the potential of CI-guided additive selection to optimize PLA performance for applications demanding both durability and controlled biodegradability, such as consumption parts for industrial products.</p>","PeriodicalId":7,"journal":{"name":"ACS Applied Polymer Materials","volume":"7 19","pages":"12930–12938"},"PeriodicalIF":4.7000,"publicationDate":"2025-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Identification of Functional Additives for Polylactic Acid Resins with Improved Strength and Degradability Using the Chemicals Informatics Tool\",\"authors\":\"Shigetaka Tsubouchi*, , , Tomio Iwasaki, , , Yusuke Asari, , , Takashi Isobe, , , Rei Kurokawa, , and , Daisuke Aoki, \",\"doi\":\"10.1021/acsapm.5c01096\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p >Polylactic acid (PLA) is a promising biobased polymer that contributes to carbon neutrality, yet its limited mechanical strength and slow biodegradation hinder wider industrial use. In this study, we sought to overcome these limitations by identifying functional additives using a data-driven approach with the Chemicals Informatics (CI) material search tool. Among a vast data set of published materials, adipic acid and 3,3′-dithiodipropionic acid were selected as promising candidates. Molecular simulations indicated that these additives enhance intermolecular interactions with PLA prior to hydrolysis. PLA resins containing the selected additives were fabricated via melt blending and evaluated through mechanical and hydrolytic testing. The modified PLA exhibited a more than 10 MPa improvement in yield strength and significantly faster degradation in alkaline conditions compared to the additive-free resin. These findings demonstrate the potential of CI-guided additive selection to optimize PLA performance for applications demanding both durability and controlled biodegradability, such as consumption parts for industrial products.</p>\",\"PeriodicalId\":7,\"journal\":{\"name\":\"ACS Applied Polymer Materials\",\"volume\":\"7 19\",\"pages\":\"12930–12938\"},\"PeriodicalIF\":4.7000,\"publicationDate\":\"2025-09-19\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"ACS Applied Polymer Materials\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://pubs.acs.org/doi/10.1021/acsapm.5c01096\",\"RegionNum\":2,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"MATERIALS SCIENCE, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"ACS Applied Polymer Materials","FirstCategoryId":"92","ListUrlMain":"https://pubs.acs.org/doi/10.1021/acsapm.5c01096","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
Identification of Functional Additives for Polylactic Acid Resins with Improved Strength and Degradability Using the Chemicals Informatics Tool
Polylactic acid (PLA) is a promising biobased polymer that contributes to carbon neutrality, yet its limited mechanical strength and slow biodegradation hinder wider industrial use. In this study, we sought to overcome these limitations by identifying functional additives using a data-driven approach with the Chemicals Informatics (CI) material search tool. Among a vast data set of published materials, adipic acid and 3,3′-dithiodipropionic acid were selected as promising candidates. Molecular simulations indicated that these additives enhance intermolecular interactions with PLA prior to hydrolysis. PLA resins containing the selected additives were fabricated via melt blending and evaluated through mechanical and hydrolytic testing. The modified PLA exhibited a more than 10 MPa improvement in yield strength and significantly faster degradation in alkaline conditions compared to the additive-free resin. These findings demonstrate the potential of CI-guided additive selection to optimize PLA performance for applications demanding both durability and controlled biodegradability, such as consumption parts for industrial products.
期刊介绍：
ACS Applied Polymer Materials is an interdisciplinary journal publishing original research covering all aspects of engineering, chemistry, physics, and biology relevant to applications of polymers.
The journal is devoted to reports of new and original experimental and theoretical research of an applied nature that integrates fundamental knowledge in the areas of materials, engineering, physics, bioscience, polymer science and chemistry into important polymer applications. The journal is specifically interested in work that addresses relationships among structure, processing, morphology, chemistry, properties, and function as well as work that provide insights into mechanisms critical to the performance of the polymer for applications.
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