An a priori thermodynamic data analysis based chemical lumping method for the reduction of large and multi?component chemical kinetic mechanisms

A chemical species lumping approach for reduction of large hydrocarbons and oxygenated fuels is presented. The methodology based on an a priori analysis the Gibbs free energy isomer which then used as main criteria evaluation lumped group. Isomers with similar are assuming they present equal concentrations when applied to standard reactor conditions. Unlike several approaches found in literature, no calculation results from primary mechanism have been employed prior application our strategy. An 807 7807 individual reactions detailed comprising n-decane, ?-methylnaphthalene methyl decanoate has used. thermodynamic data analyzed 74 groups identified within oxidation n-decane decanoate. led size 463 7600 reactions. Thereafter checked under conditions over broad range temperature, pressure, equivalence ratio order quantify accuracy proposed approach. In all cases, very good agreement between predictions obtained using observed overall absolute error below 12%. Effects procedure sensitivities were considered further demonstrate validity