Studies on FDCA pyrolysis by TG-FTIR-MS characterization and ReaxFF-MD simulation

IF 5.8 2区化学 Q1 CHEMISTRY, ANALYTICAL

Journal of Analytical and Applied Pyrolysis Pub Date : 2024-10-01 DOI:10.1016/j.jaap.2024.106790

Chengzhi Liu , Kunmei Su , Zhenhuan Li

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.

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通过 TG-FTIR-MS 表征和 ReaxFF-MD 模拟研究 FDCA 热解过程

从微观角度探索 FDCA 的热稳定性和脱羧途径对于呋喃基聚酯的聚合至关重要。本研究采用 TG-FTIR-MS 技术结合分子动力学模拟（ReaxFF-MD）研究了 FDCA 的热分解行为和脱羧机制。TG-FTIR-MS 分析表明，FDCA 在 200 °C 以上开始分解，主要产物为二氧化碳和 2-糠酸。ReaxFF-MD 模拟显示，在 1500 K 的分解初期，主要气态产物是 CO2 和 CO。此外，催化剂研究表明，钛酸四丁酯（TBT）比 Sb2O3 更适合用于 PEF 聚合。直接缩聚纯化的 BHEF 可使样品在 400 纳米波长处的吸光度降低 0.32，从而显著改善 PEF 的变色问题。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Analytical and Applied Pyrolysis 化学-分析化学

CiteScore

9.10

自引率

11.70%

发文量

340

审稿时长

44 days

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.