文献类型：期刊文献

英文题名：Elucidating multiple-scale reaction behaviors of phenolic resin pyrolysis via TG-FTIR and ReaxFF molecular dynamics simulations

作者：Zheng, Fangjuan[1];Ren, Zhiyi[2];Xu, Bin[2];Wan, Kun[1];Cai, Jiangtao[1];Yang, Jundong[1];Zhang, Tao[1];Wang, Peng[1];Niu, Bo[1];Zhang, Yayun[1];Long, Donghui[1,3]

机构：[1]East China Univ Sci & Technol, Shanghai Key Lab Multiphase Mat Chem Engn, Shanghai 200237, Peoples R China;[2]Shanghai Electromech Engn Inst, Shanghai 201109, Peoples R China;[3]East China Univ Sci & Technol, Key Lab Specially Funct Polymer Mat & Related Tec, Shanghai 200237, Peoples R China

年份：2021

卷号：157

外文期刊名：JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS

收录：;EI(收录号：20212310470386);WOS:【SCI-EXPANDED(收录号:WOS:000671896400005)】；

基金：This work was financially supported by National Natural Science Foundation of China (No. 22008073, No. 22078100, No. 21878091) , and Shanghai Sailing Program (20YF1410600) .

语种：英文

外文关键词：Phenolic resin; Pyrolysis; TG-FTIR; ReaxFF MD; Kinetic model

摘要：Phenolic resin is a matrix material widely used in ablative thermal protection systems (TPS) and its pyrolysis behavior is crucial for the analysis and prediction of TPS thermal response. However, it still remains a huge challenge to elucidate the involved reaction mechanisms due to the process complexity and unpredictability. Herein, a combination of TG-FTIR and ReaxFF MD simulation method was adapted to explore phenolic resin pyrolysis mechanism. Experiment results indicate that the pyrolysis process of phenolic resin can be divided into three stages, and the activation energy of each stage increases gradually. Heating rate affects the initial pyrolysis temperature of phenolic resin, but has no obvious effect on the types of pyrolysis products. Additionally, an accurate and reasonable decomposition kinetic model is established based on 30 kinds of kinetic function models, involving diffusion, random nucleation and nuclei growth, phase interface reaction and chemical reaction. The cook-off simulations results suggest that the major pyrolysis products of phenolic resin at high temperature include H2, CO, C2H2, and H2O, which formation mechanisms are also discussed according to the simulation trajectories. The reaction model and the activation energy of phenolic resin pyrolysis based on simulations are in good agreement with the experimental results, contributing to the deep understanding of phenolic resin pyrolysis behaviors at atom scale. This study may provide theoretical data basis for the establishment of thermal response calculation model of resin-based composite thermal protection materials.