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

作     者：Jiangtao Cai Qingfu Huang Huan Chen Tao Zhang Bo Niu Yayun Zhang Donghui Long Jiangtao Cai;Qingfu Huang;Huan Chen;Tao Zhang;Bo Niu;Yayun Zhang;Donghui Long

作者机构：Key Laboratory of Chemical EngineeringEast China University of Science and TechnologyShanghai 200237China Key Laboratory of Special Functional Polymeric Materials and Related Technology(Ministry of Education)School of Chemical EngineeringEast China University of Science and TechnologyShanghai 200237China 

出 版 物：《Chinese Journal of Chemical Engineering》 (中国化学工程学报（英文版）)

年 卷 期：2024年第66卷第2期

页      面：189-202页

核心收录：

学科分类：08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 

基　　金：financially supported by National Natural Science Foundation of China(22008073,22078100,21878091) Shanghai Sailing Program(20YF1410600) 

主　　题：PSA resin Oxidative degradation Thermogravimetric analysis DAEM reaction kinetics ReaxFF simulation 

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 ***,the oxidation behavior and mechanisms of PSA resin are systematically investigated combining kinetic analysis and Reax FF molecular dynamics(MD)*** analysis indicates that the oxidation process of PSA resin undergoes two main steps:oxidative mass gain and oxidative *** distributed activation energy model(DAEM)is employed for describing oxidation processes and the best-fit one is obtained using genetic algorithms and differential *** model demonstrates that the oxidative weight gain stage is dominated by two virtual reactants and the oxidative degradation stage consists of three virtual ***,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 ***,cracked pieces react with O_(2)to generate CO and other chemicals in the second *** resin matrix s great antioxidation resilience is illustrated by the formation of SiO_(2).The analysis based on MD simulations exhibits an efficient computational proof with the experiments and DAEM *** 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.