ReaxFF molecular dynamics simulation of the thermal decomposition reaction of bio-based polyester materials

Xinyu Li; Yue Han; Jiajun Qu; Qionghai Chen; Yuan Wei; Guanyi Hou; Jun Liu

doi:10.1039/D2CP04799C

ReaxFF molecular dynamics simulation of the thermal decomposition reaction of bio-based polyester materials†

Xinyu Li,‡^abc Yue Han,‡^abc Jiajun Qu,^abc Qionghai Chen,^abc Yuan Wei,^abc Guanyi Hou*^d and Jun Liu

*^abc

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* Corresponding authors

^a Key Laboratory of Beijing City on Preparation and Processing of Novel Polymer Materials, Beijing University of Chemical Technology, Beijing 100029, China
E-mail: liujun@mail.buct.edu.cn

^b State Key Laboratory of Organic–Inorganic Composites, Beijing University of Chemical Technology, Beijing 100029, China

^c Center of Advanced Elastomer Materials, Beijing University of Chemical Technology, Beijing 100029, China

^d College of Chemistry and Materials Engineering, Beijing Technology and Business University, Beijing 100048, China
E-mail: hougy@btbu.edu.cn

Abstract

Bio-based polyester elastomers have been widely studied by researchers in recent years because of their comprehensive sources of monomers and environmentally friendly characteristics. However, compared with traditional petroleum-based elastomers, the thermal decomposition temperature of bio-based polyester elastomers is generally low, limiting the application of bio-based elastomers. An effective strategy to increase the intrinsic thermal decomposition temperature (T_d) of bio-based elastomers is to increase the length of the monomer carbon chain in the bio-based elastomers. In this work, the content of dodecanedioic acid (DDA) in a bio-based polyester elastomer composed of butanediol (BDO) and succinic acid (SUA) was increased to improve the T_d of the bio-based polyester elastomer through the reaction force-field molecular dynamics (ReaxFF-MD) simulations. And the thermal decomposition mechanism of the bio-based polyester was analyzed in detail. By calculating the change rate of the molecular chain mean square displacement (MSD), it was determined that when the content of DDA was 50%, the T_d of the bio-based elastomer was up to 718 K. By calculating the activation energy of thermal decomposition and further analyzing the thermal decomposition process, it is found that the thermal decomposition of the bio-based polyester elastomer is mainly through breaking the C–O bond in the backbone. This work is expected to provide theoretical guidance for designing and fabricating highly heat-resistant bio-based elastomers by systematically exploring the thermal decomposition mechanism of bio-based polyester elastomers.

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DOI: https://doi.org/10.1039/D2CP04799C
Article type: Paper
Submitted: 14 Oct 2022
Accepted: 03 Mar 2023
First published: 06 Mar 2023

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Phys. Chem. Chem. Phys., 2023,25, 9445-9453

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ReaxFF molecular dynamics simulation of the thermal decomposition reaction of bio-based polyester materials

X. Li, Y. Han, J. Qu, Q. Chen, Y. Wei, G. Hou and J. Liu, Phys. Chem. Chem. Phys., 2023, 25, 9445 DOI: 10.1039/D2CP04799C

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Physical Chemistry Chemical Physics

ReaxFF molecular dynamics simulation of the thermal decomposition reaction of bio-based polyester materials†

Abstract

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ReaxFF molecular dynamics simulation of the thermal decomposition reaction of bio-based polyester materials

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