A Computational Study of the Combustion of Hydrazine with Dinitrogen Tetroxide

In this article, density functional theory (DFT) based on ab initio molecular dynamics (AIMD) is used to study the combustion reaction of a specific rocket fuel, hydrazine (N2H4), accomplished by using dinitrogen tetroxide (N2O4) as the oxidant. The atomic model consists of 1:1 ratio of N2H4 and N2O4 molecules. Nano droplets of fuel and oxidizer are injected into the combustion chamber which experience collision, mixture, and chemical interaction. The AIMD simulation of chemical reaction of fuel and oxidizer is performed under the initial conditions of high temperature and pressure. In the AIMD trajectory, one observes several energetically favorable products such as NO, NO2, and H2O. The mechanism for the formation of H2O and other toxic and non-toxic products are proposed based on simulation results.