{"title":"Studies on FDCA pyrolysis by TG-FTIR-MS characterization and ReaxFF-MD simulation","authors":"Chengzhi Liu , Kunmei Su , Zhenhuan Li","doi":"10.1016/j.jaap.2024.106790","DOIUrl":null,"url":null,"abstract":"<div><div>Exploring the thermal stability and decarboxylation pathways of FDCA from a microscopic perspective is crucial for the polymerization of furan-based polyesters. In this study, TG-FTIR-MS technology combined with molecular dynamics simulation (ReaxFF-MD) was employed to investigate the thermal decomposition behavior and decarboxylation mechanisms of FDCA. TG-FTIR-MS analysis revealed that FDCA begins to decompose above 200 °C, with the main products being CO<sub>2</sub> and 2-furoic acid. ReaxFF-MD simulations showed that in the early stages of decomposition at 1500 K, the primary gaseous products are CO<sub>2</sub> and CO. Additionally, catalyst studies demonstrated that tetrabutyl titanate (TBT) is more suitable than Sb<sub>2</sub>O<sub>3</sub> for PEF polymerization. Direct polycondensation of purified BHEF resulted in samples with a reduced absorbance at 400 nm by 0.32, significantly improving the discoloration issue of PEF.</div></div>","PeriodicalId":345,"journal":{"name":"Journal of Analytical and Applied Pyrolysis","volume":"183 ","pages":"Article 106790"},"PeriodicalIF":5.8000,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Analytical and Applied Pyrolysis","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0165237024004455","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, ANALYTICAL","Score":null,"Total":0}
引用次数: 0
Abstract
Exploring the thermal stability and decarboxylation pathways of FDCA from a microscopic perspective is crucial for the polymerization of furan-based polyesters. In this study, TG-FTIR-MS technology combined with molecular dynamics simulation (ReaxFF-MD) was employed to investigate the thermal decomposition behavior and decarboxylation mechanisms of FDCA. TG-FTIR-MS analysis revealed that FDCA begins to decompose above 200 °C, with the main products being CO2 and 2-furoic acid. ReaxFF-MD simulations showed that in the early stages of decomposition at 1500 K, the primary gaseous products are CO2 and CO. Additionally, catalyst studies demonstrated that tetrabutyl titanate (TBT) is more suitable than Sb2O3 for PEF polymerization. Direct polycondensation of purified BHEF resulted in samples with a reduced absorbance at 400 nm by 0.32, significantly improving the discoloration issue of PEF.
期刊介绍：
The Journal of Analytical and Applied Pyrolysis (JAAP) is devoted to the publication of papers dealing with innovative applications of pyrolysis processes, the characterization of products related to pyrolysis reactions, and investigations of reaction mechanism. To be considered by JAAP, a manuscript should present significant progress in these topics. The novelty must be satisfactorily argued in the cover letter. A manuscript with a cover letter to the editor not addressing the novelty is likely to be rejected without review.
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