摘要
通过密度泛函理论和反应力场分子动力学模拟,探讨了甲烷(CH_(4))在不同温度和压强下热解到乙炔(C_(3)H_(5))的过程.结果表明,高温低压有利于该转化过程.热解的最佳温度是1800 K,最优压强是70~80 kPa.在高温下通过分子动力学模拟观察到:C_(3)H_(5)的主要形成源自C_(3)H_(5)的解离脱氢和C_(3)H_(5)的C—C键断裂,主要消耗在C_(3)H_(5)自身的吸氢,以及与CH_(3)和CH_(2)自由基的碰撞;同时也发现了一些新的反应途径.
This work explored the mechanism of methane pyrolysis to acetylene at different temperatures and pressures by chemical equilibrium thermodynamic analysis and molecular dynamics simulation.The results showed that high temperatures and low pressures were beneficial to the process.The optimal temperature and pressure were 1800 K and 70-80 kPa,respectively.It was found by high-temperature molecular dynamics simulations that the dominant formation channels of acetylene were the dehydrogenation of C_(3)H_(5)and the C—C bond fission of C_(3)H_(5).The main consumption pathways were C_(3)H_(5)capturing a hydrogen atom and collision with CH_(3)or CH_(2).Some new reaction pathways were also found.
作者
陈香
甘利华
CHEN Xiang;GAN Lihua(School of Chemistry and Chemical Engineering,Southwest University,Chongqing 400715,China)
出处
《西南大学学报（自然科学版）》
CAS
CSCD
北大核心
2022年第3期141-150,共10页
Journal of Southwest University(Natural Science Edition)
基金
国家自然科学基金项目(51832008)
重庆自然科学基金项目(cstc2018jszx-cyzdX0085)。
关键词
甲烷热解
乙炔
机理
敏感性分析
分子动力学模拟
methane pyrolysis
acetylene
mechanism
sensitivity analysis
molecular dynamics
