Validation of Detailed Reaction Mechanisms for Detonation Simulation

This report considers the adequacy of existing detailed reaction mechanisms for use in detonation simulation with chemical systems containing hydrogen, ethylene, and propane fuels. Shock tube induction time data are compiled from the literature and compared to detonation thermodynamic conditions to establish validation limits. Existing detailed reaction mechanisms are then used in constant-volume explosion simulations for validation against the shock tube data. A quantitative measure of mechanism accuracy is obtained from the validation study results, and deficiencies in the experimental data and reaction mechanisms are highlighted. Two mechanisms were identified which include the chemistry for all three fuels and simulated the experimental induction time data to within an average factor of three for temperatures above 1200 K. These mechanisms are incorporated into steady, one-dimensional detonation simulations to provide quantitative information on the reaction zone structure, characteristic reaction time/length scales, and activation and thermal energy parameters.