Research of kinetics and thermodynamics of reaction related to NH3/DME mixed combustion

In order to investigate the reaction mechanism of NH3/DME dual fuel combustion, this paper summarizes 24 reactions involved in NH3/DME mixed combustion. The harmonic and anharmonic rate constants of 24 reactions in the range of 300-4000 K were calculated by YL (Yao-Lin) method and TS (transition state) theory. Then, some kinetic and thermodynamic parameters of the related species were calculated based on the rate constants of harmonic and anharmonic by the least square method. The results showed that as the temperature increases the anharmonic effect became more obvious for some reactions, and the anharmonic results were consistent with the experimental results. The consumption pathway of dimethyl ether was mainly its reaction with other substances, rather than its own decomposition reaction. Besides, some reactions had obvious negative temperature coefficient (NTC) behavior, which was consistent with the negative temperature coefficient (NTC) behavior of dimethyl ether.