Development of a Reduced Chemical Reaction Mechanism for n-Pentanol Based on Combined Reduction Methods and Genetic Algorithm.

Abstract

To gradually reduce the demand for fossil energy and accelerate energy transformation, alcohol fuels are being vigorously developed and utilized in the world. n-Pentanol as a common alcohol fuel has attracted increasing attention in recent years owing to its many advantages. In this study, a reduced mechanism of n-pentanol containing 148 species and 575 reactions was established based on combined reduction methods including the direct relationship graph with error propagation, reaction pathway analysis, rate of production analysis, and temperature sensitivity analysis methods. Then, the reaction rate parameters were optimized using the nondominated sorting genetic algorithm II. A verification experiment for the oxidation of n-pentanol was conducted in a jet-stirred reactor (JSR) with gas chromatography-mass spectrometry. The main species mole fractions were quantitatively analyzed in the temperature range 700–1100 K, equivalence ratios of 0.5–2.0, and a pressure of 1 atm. Extensive validations were performed over wide experimental conditions by comparing the experimental data of the ignition delay time, species concentration profiles in the JSR, and laminar flame speed. It was found that the predicted values were in good agreement with the experimental values. Therefore, the reduced mechanism developed in this study can accurately predict the experimental results, which is capable of reasonably applying to the simulation of combustion behaviors of n-pentanol in internal combustion engines.