【摘要】 采用反应力场分子动力学方法（ReaxFF MD）研究了电场辅助条件下NH₃/CH₄在空气中的燃烧特性．明确了反应过程中NH₃分子数、中间产物种类及重要自由基随电场强度的变化规律，以及电场强度对燃烧反应路径的影响．结果表明，电场缩短了第一个NH₃分子的分解时间，改变了NH₃消耗速率及NH₃/CH₄在空气中燃烧的系列反应路径，从而影响了氮氧化物（NO_x）生成量．从微观层面揭示了外加电场对NH₃/CH₄在空气中燃烧反应的影响，为利用外加电场调控燃烧提供了理论依据．更多还原

【Abstract】 In this study,a reactive force field molecular dynamics（ReaxFF MD） method was used to investigate the NH₃/CH₄ combustion in air assisted by an electric field. The variation of numbers of reactants,intermediate species and representative radicals with varying electric strengths was investigated. The reaction pathways under varying electric field strengths were revealed. The results show that the electric field shortens the time that the first NH₃ molecule decomposes,alters the consumption rate of NH₃ and the reaction pathways,and therefore affects the yield of nitrogen oxides. This paper reveals the mechanism for the effects of the electric field on the combustion from the atomic perspective and lays theoretical foundations for regulating combustion via the external electric field.更多还原