Pyrolysis Mechanism of a Cyclotriphosphazene-Based Flame-Retardant Epoxy Resin by ReaxFF Molecular Dynamics

作     者：Jiang Shuaijun Meng Weifeng Wan Yongqing Qin Weihua Liu Xiaoqing Lan Yanhua Jiang Shuaijun;Meng Weifeng;Wan Yongqing;Qin Weihua;Liu Xiaoqing;Lan Yanhua

作者机构：School of Environment and Safety EngineeringNorth University of ChinaTaiyuan 030051China 

出 版 物：《中国炼油与石油化工:英文版》 (China Petroleum Processing and Petrochemical Technology)

年 卷 期：2023年第25卷第3期

页      面：136-152页

核心收录：

学科分类：0820[工学-石油与天然气工程] 081704[工学-应用化学] 07[理学] 0817[工学-化学工程与技术] 08[工学] 070303[理学-有机化学] 0703[理学-化学] 

基　　金：the National Natural Science Foundation of China(51901209) 

主　　题：epoxy cyclotriphosphazene ReaxFF pyrolysis flame retardancy 

摘      要：Cyclotriphosphazene derivatives can effectively improve the flame retardancy and fire safety of epoxy resins(EPs)via their influence on the pyrolysis *** this work,the effects of hexa(5-methyl-2-pyridinoxyl)cyclotriphosphazene(HMPOP)incorporation on the initial pyrolysis of an EP at 500–3500 K were studied using the ReaxFF *** pyrolysis fragments,initial reaction pathways,and main products were identified for the EP and EP/HMPOP *** activation energies were derived by fitting the weight percentage curves for solid species during the pyrolysis reactions and the obtained values were in good agreement with experimental *** initial EP pyrolysis reactions included four major decomposition modes,which primarily involved the cleavage of C–O and C–N *** main pyrolysis products were H_(2)O,CO,C_(2)H_(4),and CH_(2)*** bonded with the oxygen-containing fragments to form larger molecular fragments and reduced the amounts of C_(0)–C_(4) products,especially that of the harmful gas CH_(2)***,HMPOP promoted the formation of carbon clusters and reduced the generation of combustible gases,ultimately decreasing the capacity for fire propagation.