中国塑料2024，Vol.38Issue(5)：66-72,7.DOI:10.19491/j.issn.1001-9278.2024.05.012
基于ReaxFF反应力场的膨胀阻燃体系热解反应机制研究
Study on pyrolysis mechanism of intumescent flame-retardant system based on reaction force field
摘要
Abstract
The pyrolysis and combustion mechanisms of polypropylene(PP)containing different flame retardants were in-vestigated by using a reactive force field method.The pyrolysis reactions and flame retardancy of block copolymers(PA-PO-MP)and blends(PAPP/MPP)were compared through the simulations in a molecular level.The results indicated that the difference between the calculation and the experiment in the mass residual yield was less than 2.1%.The activa-tion energy of the reaction decreased from 200.16(pure PP)to 154.64(PAPO-MP)and 159.14 kJ/mol(PAPP/MPP).This indicated that there was a prior response in the thermal decomposition of flame retardants to protect the sub-strate.Furthermore,the gas molecules decreased by 10%for PAPO-MP and 17.5%for PAPP/MPP.The P—O—P structure facilitated the generation of macromolecular agglomeration,thus reducing the toxic gases and improving the char residue.Moreover,the potential energy of the system was reduced by 11.6×103 kcal/mol with the addition of PA-PO-MP compared to PAPP/MPP.In this case,the block copolymers exhibited a better stability.关键词
ReaxFF反应分子动力学/聚丙烯/膨胀阻燃体系/阻燃机理Key words
ReaxFF reaction molecular dynamics/polypropylene/intumescent flame-retardant system/flame-retardant mechanism分类
化学化工引用本文复制引用
张翼,黄雅婷,魏永宝,汤维,钱立军..基于ReaxFF反应力场的膨胀阻燃体系热解反应机制研究[J].中国塑料,2024,38(5):66-72,7.基金项目
国家自然科学基金(52273048、52203055) （52273048、52203055）
北京市自然科学基金项目(No.2222052) （No.2222052）
北京市教委科技发展计划项目(KM202210011004) （KM202210011004）
