A Simplified and Optimized Chemical Mechanism for Combustion of n-Pentane at Atmospheric Pressure

Abstract

In the present study, the detailed mechanism of n-pentane combustion, including 697 species and 3214 reactions, is first simplified to a mechanism with only 26 species and 134 reactions, which is suitable for the pressure of 1 atm, temperatures of 1000–1600 K, and equivalent ratios of 0.5–1.6. However, when the equivalence ratio is 1.0, in the temperature range of 1000–1100 K, compared with the detailed mechanism, the maximum error of the ignition delay time predicted by the simplified mechanism exceeds 20%. Therefore, based on the method of temperature sensitivity analysis, the simplified mechanism is further utilized through reducing the A-factor of 2HO2 = H2O2 + O2 (−1) and 2HO2 = H2O2 + O2 (−2) by 10 times. By comparing with the detailed mechanism and predicting the ignition delay time, laminar flame speed, species profile, and extinction residence time, it is found that the optimized mechanism has good accuracy in the applicable range, and is fully capable of simulating the combustion process of light hydrocarbon gas.