Predictive kinetic modeling of formation of aromatics during pyrolysis of alcohol fuels

摘要

Increasing environmental deterioration and energy demands has led to several studies for new alternative fuels. Several hundreds of candidates have been proposed of which C4 and C5 alcohols are the leading candidates. They are considered for industrial scale production by a number of companies including BP (Butamax), Gevo and Cobalt Inc. The selection of a good candidate fuel requires the development of detailed kinetic models for its pyrolysis and/or combustion. Many of these networks have been extensively validated with experimental data over a wide range of conditions. Despite the fact that most models succeed to accurately predict speciation, i.e., primary products, and combustion characteristics, a recurring problem is the misprediction of many aromatic products, such as benzene, toluene and naphthalene which are secondary products. As these components are important precursors to PAH, soot, coke and some important carcinogenics, understanding their formation is of major importance for environmental preservation. Some pathways to the aforementioned aromatics have been suggested in literature but are insufficient to describe their formation from alcoholic fuels. The associated chemistry is complex and requires computer-aided modeling to comprehensively study this process and reach definitive conclusions.