基于反应分子动力学的聚氯乙烯热解研究OA
Study on the pyrolysis of polyvinyl chloride based on reactive molecular dynamics
本文采用反应分子动力学方法(ReaxFF MD)研究聚氯乙烯(PVC)的热解特性,在热解反应计算前验证了反应力场的可靠性,分析了 PVC热解产物以及键断裂的变化,得到热解过程中PVC化学键的活化能,结果表明:PVC在发生热解的温度区间内,提高体系的温度会使PVC的产物数增多,而产物种类数会随着温度升高先增大后减小.高温条件下小分子产物有更快的生成速率,而且会产生更多的氯化氢气体.通过反应速率常数与温度的拟合计算,得到PVC模型C-C键的活化能为155.83 kJ/mol,C-H键的活化能为 203.385 kJ/mol,C-Cl 键的活化能为 136.48 kJ/mol.
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.
周俊杰;陈占;李智聪
郑州大学机械与动力工程学院,郑州 450001郑州大学机械与动力工程学院,郑州 450001郑州大学机械与动力工程学院,郑州 450001
数理科学
聚氯乙烯反应分子动力学热解特性活化能
PVCReactive molecular dynamicsPyrolysis characteristicsActivation energy
《原子与分子物理学报》 2026 (6)
1-8,8
河南省科技攻关项目(252102241009)
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