(673a) Study On the Mechanism and Kinetics of Thermal Decomposition of Nitroethane

The reaction mechanism and kinetics of thermal decomposition of nitroethane were studied by density functional theory (DFT) calculations, automatic pressure tracking adiabatic calorimeter (APTAC) measurements, and gas chromatography (GC) analysis. The APTAC results were used to determine Arrhenius parameters. The decomposition process includes three initial steps: a concerted molecular elimination of HONO, nitro-nitrite isomerization as well as the rupture of C?NO2. Followed the initial reactions, a detailed mechanism that consists of 23 elementary steps was proposed. Numerical simulations with the mechanism reproduce reasonably well the distributions of major products over the temperature studied. The concentrations of NO and C2H4 are changed with the reaction temperatures. Combining theoretical and experimental studies, it is concluded that elimination of HONO is predominant at low temperature, and dissociation of C?NO2 becomes significantly at high temperature.