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.