Studies on thermal decomposition behaviors of polypropylene using molecular dynamics simulation
Studies on thermal decomposition behaviors of polypropylene using molecular dynamics simulation
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DOI：
10.1088/1755-1315/94/1/012160
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发表时间：
2017-11
期刊：
影响因子：
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通讯作者：
Jinbao Huang;Chaobin He;Hong Tong;Guiying Pan
中科院分区：
文献类型：
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作者：
Jinbao Huang;Chaobin He;Hong Tong;Guiying Pan
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.
