REACTIVE MOLECULAR DYNAMICS SIMULATION AND CHEMICAL KINETIC EVALUATION OF COMBUSTION OF TRIETHYLALUMINIUM (TEA)

The combustion process of triethylaluminum is investigated by means of reactive molecular dynamics simulations using the ReaxFF force field. The behavior of the system in five different temperatures ranging from 2000-4000 K was evaluated. As a pyrophoric material, TEA reacts also with water, generating gaseous hydrogen, whose content increases with the system temperature. Rapid water formation and O2 depletion were observed and, using Arrhenius equation, the preexponential factor and activation energy were found to be 9.67E+09 s-1 and 1.242 kJ mol-1, respectively. The results obtained are in accordance to the expected for pyrophoric materials and the simulation in question can help elucidating and analyzing the complex reaction mechanism of TEA combustion.本研究采用基于ReaxFF力场（ReaxFF force field）的反应分子动力学模拟方法，对三乙基铝（triethylaluminum，后文简称TEA）的燃烧过程展开了探究。研究考察了该体系在2000 K至4000 K范围内五个不同温度下的行为特征。作为自燃性材料，三乙基铝还可与水发生反应，生成气态氢气，且氢气的生成量随体系温度升高而增加。研究观测到体系中快速生成水且氧气（O₂）被迅速消耗；通过阿伦尼乌斯方程拟合得到该反应的指前因子与活化能分别为9.67×10⁹ s⁻¹和1.242 kJ·mol⁻¹。本研究所得结果符合自燃性材料的预期反应规律，本次模拟工作有助于阐明并分析三乙基铝燃烧的复杂反应机理。