Evaluating two stages of silicone-containing arylene resin oxidation via experiment and molecular simulation

doi:10.1016/j.cjche.2023.09.008

中国化学工程学报 ›› 2024, Vol. 66 ›› Issue (2): 189-202.DOI: 10.1016/j.cjche.2023.09.008

• Full Length Article • 上一篇下一篇

Evaluating two stages of silicone-containing arylene resin oxidation via experiment and molecular simulation

Jiangtao Cai¹, Qingfu Huang¹, Huan Chen¹, Tao Zhang¹, Bo Niu¹, Yayun Zhang^1,2, Donghui Long^1,2

1. Key Laboratory of Chemical Engineering, East China University of Science and Technology, Shanghai 200237, China;
2. Key Laboratory of Special Functional Polymeric Materials and Related Technology (Ministry of Education), School of Chemical Engineering, East China University of Science and Technology, Shanghai 200237, China

收稿日期:2023-01-24 修回日期:2023-09-08 出版日期:2024-02-28 发布日期:2024-04-20
通讯作者: Yayun Zhang,E-mail:yy.zhang@ecust.edu.cn;Donghui Long,E-mail:longdh@mail.ecust.edu.cn
基金资助:
This work was financially supported by National Natural Science Foundation of China (22008073, 22078100, 21878091), and Shanghai Sailing Program (20YF1410600).

Evaluating two stages of silicone-containing arylene resin oxidation via experiment and molecular simulation

Jiangtao Cai¹, Qingfu Huang¹, Huan Chen¹, Tao Zhang¹, Bo Niu¹, Yayun Zhang^1,2, Donghui Long^1,2

1. Key Laboratory of Chemical Engineering, East China University of Science and Technology, Shanghai 200237, China;
2. Key Laboratory of Special Functional Polymeric Materials and Related Technology (Ministry of Education), School of Chemical Engineering, East China University of Science and Technology, Shanghai 200237, China

Received:2023-01-24 Revised:2023-09-08 Online:2024-02-28 Published:2024-04-20
Contact: Yayun Zhang,E-mail:yy.zhang@ecust.edu.cn;Donghui Long,E-mail:longdh@mail.ecust.edu.cn
Supported by:
This work was financially supported by National Natural Science Foundation of China (22008073, 22078100, 21878091), and Shanghai Sailing Program (20YF1410600).

摘要/Abstract

摘要： Silicon-containing aryl acetylene resin (PSA) is a new type of high-temperature resistant resin with excellent oxidation resistance, whereas antioxidant reaction mechanism of PSA resin under ultra-high temperatures still remains unclear. Herein, the oxidation behavior and mechanisms of PSA resin are systematically investigated combining kinetic analysis and ReaxFF molecular dynamics (MD) simulations. Thermogravimetric analysis indicates that the oxidation process of PSA resin undergoes two main steps: oxidative mass gain and oxidative degradation. The distributed activation energy model (DAEM) is employed for describing oxidation processes and the best-fit one is obtained using genetic algorithms and differential evolution. DAEM model demonstrates that the oxidative weight gain stage is dominated by two virtual reactants and the oxidative degradation stage consists of three virtual reactants. Correspondingly, the observation of MD reaction pathways indicates that oxygen oxidation of unsaturated structures occurs in the initial stage, which results in the formation of PSA resin oxides. Furthermore, cracked pieces react with O₂ to generate CO and other chemicals in the second step. The resin matrix's great antioxidation resilience is illustrated by the formation of SiO₂. The analysis based on MD simulations exhibits an efficient computational proof with the experiments and DAEM methods. Based on the results, a two-stage reaction mechanism is proposed, which provides important theoretical support for the subsequent study of the oxidation behavior of silica-based resins.

关键词: PSA resin, Oxidative degradation, Thermogravimetric analysis, DAEM reaction kinetics, ReaxFF simulation

Abstract: Silicon-containing aryl acetylene resin (PSA) is a new type of high-temperature resistant resin with excellent oxidation resistance, whereas antioxidant reaction mechanism of PSA resin under ultra-high temperatures still remains unclear. Herein, the oxidation behavior and mechanisms of PSA resin are systematically investigated combining kinetic analysis and ReaxFF molecular dynamics (MD) simulations. Thermogravimetric analysis indicates that the oxidation process of PSA resin undergoes two main steps: oxidative mass gain and oxidative degradation. The distributed activation energy model (DAEM) is employed for describing oxidation processes and the best-fit one is obtained using genetic algorithms and differential evolution. DAEM model demonstrates that the oxidative weight gain stage is dominated by two virtual reactants and the oxidative degradation stage consists of three virtual reactants. Correspondingly, the observation of MD reaction pathways indicates that oxygen oxidation of unsaturated structures occurs in the initial stage, which results in the formation of PSA resin oxides. Furthermore, cracked pieces react with O₂ to generate CO and other chemicals in the second step. The resin matrix's great antioxidation resilience is illustrated by the formation of SiO₂. The analysis based on MD simulations exhibits an efficient computational proof with the experiments and DAEM methods. Based on the results, a two-stage reaction mechanism is proposed, which provides important theoretical support for the subsequent study of the oxidation behavior of silica-based resins.

Key words: PSA resin, Oxidative degradation, Thermogravimetric analysis, DAEM reaction kinetics, ReaxFF simulation

Jiangtao Cai, Qingfu Huang, Huan Chen, Tao Zhang, Bo Niu, Yayun Zhang, Donghui Long. Evaluating two stages of silicone-containing arylene resin oxidation via experiment and molecular simulation[J]. 中国化学工程学报, 2024, 66(2): 189-202.

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Evaluating two stages of silicone-containing arylene resin oxidation via experiment and molecular simulation

Evaluating two stages of silicone-containing arylene resin oxidation via experiment and molecular simulation

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