摘要
为从分子角度研究CO2在甲烷爆炸过程中的作用以及抑制机理,应用Gaussian 09软件,运用密度泛函(DFT)理论的B3LYP/6-31G方法,对用相关基元反应作仿真定量分析和仿真热力学与动力学分析。通过假设和验证,初步揭示CO2在甲烷爆炸过程中的抑制机理。结果表明,CO2是以稳定的第三体存在,未参与原子交换反应,但CO2促进了甲烷爆炸链引发中的甲基自由基的结合反应,降低了关键自由基甲基的浓度,中断了甲烷爆炸链,同时乙烷的氧化反应不会强化甲烷的爆炸反应。
In order to study the role and the inhibitory mechanism of CO2 in the methane-air explosion process from the perspective of molecular,simulative quantitative analysis of the related primitive reactions and simulative analysis of their thermodynamics and kinetics were carried out by using Gaussian 09 software and B3 LYP /6-31 G methods of DFT. The inhibitory mechanism of CO2 in methane explosion process was revealed preliminarily through hypothesis and verification： CO2 exists as a stable third body,which is not involved in the atomic exchange reaction,however,CO2 promotes combination reaction of methyl radical which is generated in the process of the methane explosion chain initiation,and interrupts methane explosion chain,and in the same time,ethane oxidation reaction does not enhance methane explosion reaction.
出处
《中国安全科学学报》
CAS
CSCD
北大核心
2015年第5期42-48,共7页
China Safety Science Journal
基金
国家自然科学基金资助(51304155)
陕西省重点创新团队计划项目(2012KCT-09)
陕西省科技攻关项目(2015SF280)
西安科技大学博士启动基金资助(2013QD5048)
关键词
甲烷爆炸链
过渡态
密度泛函(DFT)
热力学
动力学
吉布斯自由能
methane explosion chain
transition state
density functional theory（DFT）
thermodynamics
dynamics
Gibbs free energy
