{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,23]],"date-time":"2026-10-23T19:46:15Z","timestamp":1792784775176,"version":"4.5.0"},"reference-count":36,"publisher":"American Chemical Society (ACS)","issue":"38","license":[{"start":{"date-parts":[[2026,9,17]],"date-time":"2026-09-17T00:00:00Z","timestamp":1789603200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["22378024"],"award-info":[{"award-number":["22378024"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Key Project of the Joint Fund for Regional Innovation and Development of National Natural Science Foundation of China","award":["U20A20307"],"award-info":[{"award-number":["U20A20307"]}],"id":[{"id":"https:\/\/ror.org\/01h0zpd94","id-type":"ROR","asserted-by":"crossref"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,9,29]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Epoxy resin thermosets (ERTs) represent a significant category of polymeric materials. However, ERTs have high cross-linking and are difficult to decompose, leading to unacceptable environmental pollution. It is evident that there is a critical need for the development of inherently recyclable ERTs derived from renewable resources. In addition, the feasibility of related reaction mechanisms of the recyclable routes needs to be investigated. In this work, the potential energy surface information for 13 reaction channels was obtained using density functional theory at the B3LYP\/6-311+G(d,p) level based on electronic structure calculations. The curing, methanolysis, and acetolysis routes were identified. The influence of heteroatom electron effects was evaluated. The calculation results show that the reaction Gibbs free energy barrier during the curing process of the DGF\/MBCA ERT material is about 0.64 eV higher than that during the methanolysis process, successfully elucidating the experimental phenomenon of high-temperature curing and low-temperature methanolysis. The reaction Gibbs free energy barriers of nucleophilic substitution for the thiophene-like are both lower than those for the furan-like due to the higher conjugation degree of furan-like pentagonal rings. The elucidated reaction mechanism of the recyclable process involves lignin- or lignocellulosic-derived ERT raw materials.<\/jats:p>","DOI":"10.1021\/acsomega.6c05696","type":"journal-article","created":{"date-parts":[[2026,9,17]],"date-time":"2026-09-17T09:02:11Z","timestamp":1789635731000},"page":"57370-57377","source":"Crossref","is-referenced-by-count":0,"title":["Theoretical Study\non the Reaction Mechanism of Closed-Loop\nRecyclability of a Biomass-Derived Epoxy Resin Thermoset by Methanolysis"],"prefix":"10.1021","volume":"11","author":[{"given":"Yang","family":"Du","sequence":"first","affiliation":[{"name":"Harbin University of Science and Technology , , ,","place":["Harbin, China, 150080"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3833-0764","authenticated-orcid":true,"given":"Hui","family":"Zhang","sequence":"additional","affiliation":[{"name":"Harbin University of Science and Technology , , ,","place":["Harbin, China, 150080"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xia","family":"Du","sequence":"additional","affiliation":[{"name":"Harbin University of Science and Technology , , ,","place":["Harbin, China, 150080"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5876-8918","authenticated-orcid":true,"given":"Zhuohua","family":"Sun","sequence":"additional","affiliation":[{"name":"Beijing Forestry University , , ,","place":["Beijing, China, 100083"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yan","family":"Shang","sequence":"additional","affiliation":[{"name":"Harbin University of Science and Technology , , ,","place":["Harbin, China, 150080"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jun","family":"You","sequence":"additional","affiliation":[{"name":"Harbin University of Science and Technology , , ,","place":["Harbin, China, 150080"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0408-2459","authenticated-orcid":true,"given":"Xuan","family":"Wang","sequence":"additional","affiliation":[{"name":"Harbin University of Science and Technology , , ,","place":["Harbin, China, 150080"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,17]]},"reference":[{"key":"2026092911105143200_cit1","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1016\/j.jiec.2015.03.026","article-title":"Synthesis and application of epoxy resins: A review","volume":"29","author":"Jin","year":"2015","journal-title":"J. Ind. Eng. Chem."},{"key":"2026092911105143200_cit2","first-page":"3","article-title":"Overview of thermosets:\nPresent and future","volume-title":"Thermosets Structure,\nProperties, and Applications","author":"Pascault","year":"2018"},{"key":"2026092911105143200_cit3","doi-asserted-by":"crossref","DOI":"10.1201\/9780203756713","volume-title":"Epoxy Resins, Chemistry\nand Technology","author":"May","year":"2018"},{"key":"2026092911105143200_cit4","doi-asserted-by":"publisher","first-page":"61","DOI":"10.1126\/science.abg5433","article-title":"The global\nthreat from\nplastic pollution","volume":"373","author":"MacLeod","year":"2021","journal-title":"Science"},{"key":"2026092911105143200_cit5","doi-asserted-by":"publisher","first-page":"15072","DOI":"10.1021\/acssuschemeng.0c04817","article-title":"Aromatics\nfrom lignocellulosic biomass: a platform for high-performance thermosets","volume":"8","author":"Mahajan","year":"2020","journal-title":"ACS Sustainable Chem. 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Mater."},{"key":"2026092911105143200_cit8","doi-asserted-by":"publisher","first-page":"206","DOI":"10.1002\/cssc.201100402","article-title":"Synthesis\nof renewable bisphenols\nfrom creosol","volume":"5","author":"Meylemans","year":"2012","journal-title":"ChemSusChem"},{"key":"2026092911105143200_cit9","doi-asserted-by":"publisher","first-page":"82","DOI":"10.1038\/s41929-017-0007-z","article-title":"Complete lignocellulose conversion\nwith integrated catalyst recycling yielding valuable aromatics and\nfuels","volume":"1","author":"Sun","year":"2018","journal-title":"Nat. Catal."},{"key":"2026092911105143200_cit10","doi-asserted-by":"publisher","first-page":"614","DOI":"10.1021\/acs.chemrev.7b00588","article-title":"Bright Side of Lignin Depolymerization: Toward New Platform Chemicals","volume":"118","author":"Sun","year":"2018","journal-title":"Chem. 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Today Commun."},{"issue":"24","key":"2026092911105143200_cit30","doi-asserted-by":"publisher","first-page":"3536","DOI":"10.3390\/polym16243536","article-title":"The network\nconstruction of a new byproduct-free XLPE-based insulation using a\nclick chemistry-type reaction and a theoretical study of the reaction\nmechanism","volume":"16","author":"Du","year":"2024","journal-title":"Polymers"},{"issue":"4","key":"2026092911105143200_cit31","doi-asserted-by":"publisher","DOI":"10.1002\/qua.70159","article-title":"Theoretical study\non the design of a new byproduct free XLPE-based insulation functional\nnetwork based on click chemistry: a viable alternative to peroxide\ncross-linking","volume":"126","author":"Du","year":"2026","journal-title":"Int. J. Quantum Chem."},{"key":"2026092911105143200_cit32","doi-asserted-by":"publisher","DOI":"10.1063\/1.3160670","volume-title":"Density-functional theory\nof atoms and molecules","author":"Parr","year":"1989"},{"key":"2026092911105143200_cit33","doi-asserted-by":"publisher","first-page":"785","DOI":"10.1103\/PhysRevB.37.785","article-title":"Development\nof the Colle-Salvetti\ncorrelation-energy formula into a functional of the electron density","volume":"37","author":"Lee","year":"1988","journal-title":"Phys. Rev. B:Condens. Matter"},{"key":"2026092911105143200_cit34","doi-asserted-by":"publisher","first-page":"9918","DOI":"10.1063\/1.1724823","article-title":"Accurate reaction paths using a Hessian based predictor-corrector\nintegrator","volume":"120","author":"Hratchian","year":"2004","journal-title":"J. Chem. 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Soc."}],"container-title":["ACS Omega"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acsomega.6c05696","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/acsodf\/article-pdf\/11\/38\/57370\/68540250\/acsomega.6c05696.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.acs.org\/acsodf\/article-pdf\/11\/38\/57370\/68540250\/acsomega.6c05696.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,9,29]],"date-time":"2026-09-29T16:09:41Z","timestamp":1790698181000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/acsodf\/article\/11\/38\/57370\/5431815\/Theoretical-Study-on-the-Reaction-Mechanism-of"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,9,17]]},"references-count":36,"journal-issue":{"issue":"38","published-online":{"date-parts":[[2026,9,17]]},"published-print":{"date-parts":[[2026,9,29]]}},"URL":"https:\/\/doi.org\/10.1021\/acsomega.6c05696","relation":{},"ISSN":["2470-1343"],"issn-type":[{"value":"2470-1343","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,9,17]]}}}