Work

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

Year: 2024

Type: article

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 CO 2 and 2-furoic acid. ReaxFF-MD simulations showed that in the early stages of decomposition at 1500 K, the primary gaseous products are CO 2 and CO. Additionally, catalyst studies demonstrated that tetrabutyl titanate (TBT) is more suitable than Sb 2 O 3 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.

Source: Journal of Analytical and Applied Pyrolysis

DOI: 10.1016/j.jaap.2024.106790

Authors: Chengzhi Liu, Kunmei Su, Zhenhuan Li

Institutions: Tiangong University, State Key Laboratory of Separation Membranes and Membrane Processes

Language: English

Topic: Thermal and Kinetic Analysis

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $3,660

Funders: National Natural Science Foundation of China, Natural Science Foundation of Tianjin City, China Petrochemical Corporation