Development of a Comprehensive and Predictive Reaction Mechanism of Liquid Hydrocarbon Combustion

摘要

Studies were conducted in several relevant areas, including (1) validation of the chemistry and transport models against the extinction of ultra-lean premixed hydrogen-air mixtures, (2) a comprehensive theoretical analysis of the reaction kinetics of carbon monoxide and the hydroxyl radical, (3) a theoretical kinetic study of the decomposition of ethylene oxide; (4) a gas-kinetic analysis for the transport properties of long chain molecules in dilute gases, (5) quantum-chemistry, master equation modeling of the unimolecular decomposition of ortho-benzyne, (6) extension of the previously developed hydrogenicarbon model to combustion pressures as high as 600 atm, (7) an updated kinetic mechanism of small-hydrocarbon fuel combustion for use as a kinetic foundation of higher hydrocarbon combustion, and (8) a methodology for kinetic uncertainty propagation. These projects represent the two key ingredients for meeting the overall project objectives: (a) an accurate physico-chemical property database for combustion kinetics, and (b) a unified and optimized kinetic model for liquid aliphatic and aromatic fuel combustion with quantifiable uncertainties.