基于ReaxFF反应力场的膨胀阻燃体系热解反应机制研究OA北大核心CSTPCD

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.