塑料科技2025，Vol.53Issue(6)：27-34,8.DOI:10.15925/j.cnki.issn1005-3360.2025.06.005
基于ReaxFF分子动力学的CE与PS共热解协同效应研究
Study on Synergistic Effect of Co-pyrolysis of Cellulose and Polystyrene Based on Reaxff Molecular Dynamics
摘要
Abstract
The co-pyrolysis characteristics of cellulose(CE)and polystyrene(PS)were explored by ReaxFF molecular dynamics simulation,and the interaction and synergy mechanism between the two in the co-pyrolysis process were analyzed.The results indicated that there were significant differences and synergistic effects between the two species during pyrolysis.The pyrolysis products of CE were mainly composed of liquids and gases,and the PS pyrolysis produced a liquid product dominated by styrene,with the liquid product yield reaching a maximum of 97％at 2 000 K.PS was found to promote the transformation of CE into small-molecule products,thereby enhancing the yield of gas products,especially for molecules containing two carbon atoms,the formation amount was significantly increased.In addition,CE also facilitated the decomposition of PS,with the most significant effect observed at 1 800 K.During co-pyrolysis,the synergistic effect was selective for the products.It had a positive synergistic effect on the formation of CH2O,but inhibited the formation of CO2.The chemical reactions between the free radicals and intermediates generated from the pyrolysis of CE and PS influenced the product distribution,particularly the functional groups such as hydroxyl and aldehyde groups,which promoted the breakage and recombination of molecular chains.Furthermore,density functional theory calculations revealed that there was an electrostatic interaction between CE and PS molecules.关键词
ReaxFF/纤维素/聚苯乙烯/共热解/协同作用Key words
ReaxFF/Cellulose/Polystyrene/Co-pyrolysis/Synergistic effects分类
资源环境引用本文复制引用
张艳,曹志强,解海卫,司国炯..基于ReaxFF分子动力学的CE与PS共热解协同效应研究[J].塑料科技,2025,53(6):27-34,8.基金项目
天津市技术创新引导专项(24YDTPJC00340) （24YDTPJC00340）
