摘要
根据量子化学理论与有机化学理论,应用Gaussian09软件模拟了煤-CH2-官能团氧化自燃生成水、一氧化碳化学反应过程,选用B3LYP/6-311G方法,对过程中的每一步化学反应进行优化与计算,搜寻每一个可能存在的过渡态,并进行了反应路径(IRC)8计算,确认所得的每一个过渡态的真实性。最后根据分子轨道理论,进行了电荷密度计算,通过加入硫元素发现,硫元素提高了-CH2-的氧化活性。
According to the theories of quantum chemistry and organic chemistry,Gaussian09 software was used to simulate the chemical reaction process of coal -CH2- functional oxidative auto-ignition water generation and carbon monoxide.The B3LYP/6-311G method was used to optimize and calculate the chemical reaction in each step of the process.Search for each possible transition state and perform a intrinsic reaction path(IRC)calculation to confirm the authenticity of each transition state obtained.Finally,according to the molecular orbital theory,the charge density calculation was carried out.It was found that the sulfur element increased the oxidation activity of -CH2- by adding sulfur.
作者
王明建
贾宝山
宫洪祥
李守国
黄文争
WANG Mingjian;JIA Baoshan;GONG Hongxiang;LI Shouguo;HUANG Wenzhen(Shanxi Sanyuan Coal Industry Co.,Ltd.,Changzhi 046000,China;College of Safety Science and Engineering,Liaoning Technical University,Fuxin 123000,China;China Coal Technology and Engineering Group Shenyang Research Institute,Fushun 113122,China;State Key Laboratory of Coal Mine Safety Technology,Fushun 113122,China;Testing Center,Jizhong Energy Fengfeng Group Corporation Ltd.,Handan 056201,China)
出处
《煤矿安全》
CAS
北大核心
2019年第12期41-45,共5页
Safety in Coal Mines
基金
国家重点研发计划资助项目（2018YFC0807900）
关键词
煤炭自燃机理
-CH2-官能团
过渡态
量子化学理论
煤炭氧化
有机化学理论
coal spontaneous combustion mechanism
-CH2- functional group
transition state
quantum chemical theory
coal oxidation
organic chemistry theory
