电场辅助NH_(3)/CH_(4)燃烧的反应分子动力学研究

Reactive Force Field Molecular Dynamics Study of NH_(3)/CH_(4) Combustion Assisted by an Electric Field

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NH_(3)/CH_(4)在空气中的燃烧特性.明确了反应过程中NH_(3)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NH_(3)分子的分解时间,改变了NH_(3)消耗速率及NH_(3)/CH_(4)在空气中燃烧的系列反应路径,从而影响了氮氧化物(NOx)生成量.从微观层面揭示了外加电场对NH_(3)/CH_(4)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.

In this study,a reactive force field molecular dynamics(ReaxFF MD)method was used to investigate the NH_(3)/CH_(4) 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 NH_(3) molecule decomposes,alters the consumption rate of NH_(3) 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.