Automatic generation of detailed kinetic models for complex chemical systems

Abstract

Detailed chemical kinetic mechanisms represent molecular interactions that occur when chemical bonds are broken and reformed into new chemical compounds. Many natural and industrial processes such as combustion of hydrocarbons, biomass conversion into re- newable fuels, and synthesis of halogenated-hydrocarbon through halogenation reactions, include reaction network with hundred of species and thousands of reactions. Recently, the potential of such processes is leading to rapid industrial expansion and facing some technical drawbacks. Among various tools, detailed kinetic modeling is a reliable way to improve the scientific understanding of such systems and therefore optimize process conditions for desired production plans. Detailed chemical kinetic modeling is sensitive to the system chemistry, and sometimes too complex to model by hand. For example, utilizing predictive theoretical models by hand for biomass thermal conversion, which in- clude a wide variety of heavy cyclic oxygenated molecules, alcohols, aldehydes, ketones, ethers, esters, etc., is tedious.