Detailed kinetic modelling of the oxidation and combustion of large hydrocarbons using an automatic generation of mechanisms [Elektronische Ressource] / vorgelegt von Yuswan Muharam

Detailed Kinetic Modelling of the Oxidation and Combustion of Large Hydrocarbons Using an Automatic Generation of Mechanisms I N A U G U R A L - D I S S E R T A T I O N zur Erlangung der Doktorwürde der Naturwissenschaftlich – Matematischen Gesamtfakultät der Ruprecht – Karls – Universität Heidelberg Vorgelegt von Master Eng. Yuswan Muharam aus Makasar, Indonesien Tag der mündlichen Prüfung: 18.11.2005 Detailed Kinetic Modelling of the Oxidation and Combustion of Large Hydrocarbons Using an Automatic Generation of Mechanisms Gutachter: Prof. Dr. Dr. h.c. Jürgen Warnatz Prof. Dr. Olaf Deutschmann ii ABSTRACT A mechanism generator code to automatically generate mechanisms for the oxidation and combustion of large hydrocarbons has been successfully modified in this work. The modification was through: (1) improvement of the existing rules such as cyclic-ether reactions and aldehyde reactions, (2) inclusion of some additional rules to the code, such as ketone reactions, hydroperoxy cyclic-ether formations and additional reactions of alkenes, (3) inclusion of small oxygenates, produced by the code but not included in the handwritten C -C sub-mechanism yet, to the handwritten C -C sub-mechanism.