NH_3对甲烷链式爆炸的微观作用机理  

Microscopic mechanism of NH_3 on chain of methane explosion

作　　者：罗振敏[1,2,3] 康凯[1,2,3] 任军莹 

机构地区：[1]西安科技大学能源学院,陕西西安710054 [2]西安科技大学西部矿井开采及灾害防治教育部重点实验室,陕西西安710054 [3]西安科技大学西部煤矿安全教育部工程研究中心,陕西西安710054

出　　处：《煤炭学报》2016年第4期876-883,共8页Journal of China Coal Society

基　　金：陕西省科技攻关资助项目(2015SF280);国家自然科学基金资助项目(51304155);西安科技大学博士启动基金资助项目(2013QD5048)

摘　　要：为了从分子角度分析NH_3在甲烷爆炸过程中的作用,研究NH_3对甲烷链式爆炸的微观作用机理,应用Gaussian 09软件,运用密度泛函理论(DFT)的B3LYP/6-31G方法进行相关基元反应的定量分析,并进行了微观热力学和动力学分析,通过假设和验证的过程初步揭示了NH_3阻尼甲烷爆炸的微观机理。结果表明:NH_3通过与CH_4争夺某些关键自由基、OH和关键反应物O_2,减少甲烷氧化反应关键自由基和反应物,抑制了甲烷爆炸链发展,从而达到抑爆的目的。In order to analyze and study the microscopic inhibiting mechanism of NH3 in methane explosion process from the perspective of molecular,applying Gaussian 09 software,using the（ DFT） B3 LYP /6- 31 G methods of density functional theory,the related primitive reaction was quantitatively analyzed. Also,the microscopic analysis of thermodynamics and kinetics was conducted. The microscopic mechanism of NH3 inhibition of methane explosion was revealed by the process of hypothesis and test preliminary. Results show that the NH3 competes with CH4 for certain key free radical OH,and key reactants O2,thus the key free radicals and reactants for methane oxidation are reduced to inhibit the methane explosion chain development,so as to achieve the goal of explosion suppression.

关 键 词：自由基 过渡态 热力学 动力学 焓变 

分 类 号：TD712.7[矿业工程—矿井通风与安全]