Hledat publikace

Mathematical model of n-heptane pyrolysis under thermal cracking and steam cracking conditions wasdeveloped. The objective was achieving good generalization by combining two different data sourcesfor model identification. The data sources included experimental pyrolysis data for many structurallydifferent hydrocarbons measured at reference conditions as well as the data for n-heptane measuredin different reactors at different reaction conditions. The model was developed using the automatedreaction network generation. The generated network included hydrogen abstraction, -scission, radicalisomerization and recombination reactions, the kinetic parameters of which were expressed as functionsof 26 group contribution factors. Molecular reactions and radical additions were substituted by 12 formalshortcut molecular reactions. The initial values of kinetic parameters and group contribution factorswere adopted from previous study, where they were obtained by regression based on the experimentaldata involving wide range of linear, branched and/or cyclic hydrocarbons. More experimental data onn-heptane pyrolysis measured under different conditions, including the use of two different reactors,were added to the data set used for the parameter optimization. The model simulations showed goodagreement with the experimental data even for the validation samples. Thus, the proposed approachproved the ability to produce models achieving good generalization