Studies on thermal decomposition behaviors of polypropylene using molecular dynamics simulation
[摘要] Polypropylene (PP) is one of the main components of waste plastics. In order to understand the mechanism of PP thermal decomposition, the pyrolysis behaviour of PP has been simulated from 300 to 1000 K in periodic boundary conditions by molecular dynamic method, based on AMBER force field. The simulation results show that the pyrolysis process of PP can mostly be divided into three stages: low temperature pyrolysis stage, intermediate temperature stage and high temperature pyrolysis stage. PP pyrolysis is typical of random main-chain scission, and the possible formation mechanism of major pyrolysis products was analyzed.
[发布日期] [发布机构] School of Science, Guizhou Minzu University, Guiyang; 550025, China^1;Collaborative Innovation Center of Biomass Energy, Henan Province, Henan Agricultural University, Zhengzhou; 450002, China^2
[效力级别] 生态环境科学 [学科分类]
[关键词] Formation mechanism;High-temperature pyrolysis;Intermediate temperatures;Low-temperature pyrolysis;Molecular dynamics simulations;Periodic boundary conditions;Pyrolysis products;Thermal decomposition behavior [时效性]
