基于纳米反应器方法探究H_(2)和JP-10的燃烧反应机理

Exploring the Combustion Reaction Mechanism of H_(2)and JP-10 Based on the Nanoreactor Method

纳米反应器方法通过模拟活塞周期性地压缩运动加速化学反应,在不预设反应坐标和基本步骤的情况下,高效发现新的反应中间体和反应机制。本工作中,分别使用纳米反应器方法和分子动力学方法模拟了氢气和JP-10的燃烧反应过程,发现纳米反应器方法可以高效揭示反应物的燃烧反应路径。同时,纳米反应器在JP-10的模拟过程中发现了一些新的基元反应。

The nanoreactor method accelerates chemical reactions by simulating the periodic compression movement of a piston,efficiently discovering new reaction intermediates and mechanisms without predefining reaction coordinates and basic steps.In this study,the combustion reaction processes of hydrogen and JP-10 are simulated using both the nanoreactor method and molecular dynamics.The nanoreactor method is found to efficiently reveal the combustion reaction pathways of reactants,while also discovering some new elementary reactions during the simulation of JP-10.