原子与分子物理学报2026，Vol.43Issue(6)：1-8,8.DOI:10.19855/j.1000-0364.2026.061001
基于反应分子动力学的聚氯乙烯热解研究
Study on the pyrolysis of polyvinyl chloride based on reactive molecular dynamics
摘要
Abstract
This paper utilizes the Reactive Force Field(ReaxFF)molecular dynamics method to investigate the pyrolysis characteristics of polyvinyl chloride(PVC).Before conducting pyrolysis reaction calculations,the reli-ability of the reactive force field was validated.The study analyzes the pyrolysis products of PVC and the changes in bond cleavage,determining the activation energies of the chemical bonds in PVC during the pyrolysis process.The results indicate that within the temperature range of pyrolysis,increasing the system temperature leads to a higher number of products,while the variety of products initially increases and then decreases with rising temper-ature.Under high-temperature conditions,small molecular products are generated at a faster rate,and more hy-drogen chloride gas is produced.By fitting the reaction rate constants with temperature,the activation energies obtained are 155.83 kJ/mol for the C-C bond,203.385 kJ/mol for the C-H bond,and 136.48 kJ/mol for the C-Cl bond in the PVC model.关键词
聚氯乙烯/反应分子动力学/热解特性/活化能Key words
PVC/Reactive molecular dynamics/Pyrolysis characteristics/Activation energy分类
数理科学引用本文复制引用
周俊杰,陈占,李智聪..基于反应分子动力学的聚氯乙烯热解研究[J].原子与分子物理学报,2026,43(6):1-8,8.基金项目
河南省科技攻关项目(252102241009) （252102241009）
