分子模拟方法在爆炸反应机理方面的应用进展

Application of Molecular Simulation Methods in the Explosion Reaction Mechanism

针对爆炸过程反应机理异常复杂,实验检测手段对其认识匮乏的现状,综述了量子化学、反应分子动力学等分子模拟方法的特点及研究进展,分析了分子模拟技术在燃爆机理研究中的应用进展,包括量子化学方法对于燃料热解/燃烧、瓦斯等可燃体系爆炸过程的微观基元反应步骤、反应能垒及热力学参数的计算,以及反应分子动力学(ReaxFF MD)在含能材料、可燃混合气等复杂爆炸体系获取可能的反应路径及中间自由基变化的应用。对分子模拟方法在爆炸领域研究的应用提出了建议及展望,指出ReaxFF MD和密度泛函理论(DFT)相结合是一种研究复杂爆炸体系微观反应机理极具潜力的方法,借助先进的分析检测手段对模拟方法的验证及修正,能获取更准确、全面的微观反应动力学模型。

The explosion reaction mechanism is a particularly important part of the safety research work.However,the reaction mechanism of the explosion process is extremely complicated,and the understanding of it by experimental detection methods is still insufficient.Molecular simulation technology has shown broad application prospects in the field of explosion safety.This paper analyzed in detail the characteristics and research progress of molecular simulation methods such as quantum chemistry and reactive molecular dynamics,summarized and analyzed the application progress of molecular simulation technology in the study of combustion and explosion mechanism.Quantum chemical methods were used for fuel pyrolysis/combustion,gas,etc.to calculate the reaction energy barriers and thermodynamic parameters of micro-element reactions.And reactive molecular dynamics(ReaxFF MD)were applied to obtain the possible reaction paths and the change of free radicals in complex explosive systems such as energetic materials and combustible mixtures.Finally,the application prospects of molecular simulation methods in the field of explosion were proposed.It was pointed out that the combination of ReaxFF MD and density functional theory(DFT)was a promising method for studying the microscopic reaction mechanism of complex explosion systems.By means of the advanced analytical and testing methods,the simulation method can be verified and modified,and a more accurate and comprehensive micro reaction dynamic model can be obtained.