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 

机构地区：[1]School of Environment and Safety Engineering,North University of China,Taiyuan 030051,China

出　　处：《China Petroleum Processing & Petrochemical Technology》2023年第3期136-152,共17页中国炼油与石油化工（英文版）

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

摘　　要：Cyclotriphosphazene derivatives can effectively improve the flame retardancy and fire safety of epoxy resins(EPs)via their influence on the pyrolysis process.In 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 method.The pyrolysis fragments,initial reaction pathways,and main products were identified for the EP and EP/HMPOP composites.The 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 data.The initial EP pyrolysis reactions included four major decomposition modes,which primarily involved the cleavage of C–O and C–N bonds.The main pyrolysis products were H_(2)O,CO,C_(2)H_(4),and CH_(2)O.HMPOP 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)O.Thus,HMPOP promoted the formation of carbon clusters and reduced the generation of combustible gases,ultimately decreasing the capacity for fire propagation.

关 键 词：EPOXY CYCLOTRIPHOSPHAZENE REAXFF PYROLYSIS flame retardancy 

分 类 号：TQ323.5[化学工程—合成树脂塑料工业]