C_1tn1-C_1tn4 hydrocarbon oxidation mechanism [Elektronische Ressource] / presented by Crina I. Hegheş

C -C Hydrocarbon Oxidation Mechanism1 4DISSERTATIONsubmitted to theFaculty of Chemistryof the Rupertus Carola University of Heidelberg, Germanyfor the degree ofDoctor of Natural Sciencespresented byCrina I. Heghe¸s, Chem. Eng.born in Sebe¸s, RomaniaSupervisor: Prof.Dr.Dr.h.c. Ju¨rgen WarnatzHeidelberg, September 2006Interdisziplin¨ares Zentrum fu¨r Wissenschaftliches RechnenRuprecht-Karls-Universit¨at Heidelberg2006C -C Hydrocarbon1 4Oxidation MechanismCrina I. Heghe¸sHeidelberg, September 2006AbstractDetailedmechanisms withhundredsofelementary reactionsandspeciesarenowavail-able for the combustion of alkanes as a result of the consistent pursuit of mechanismdevelopment over several decades. The chemical reaction scheme presented in this workwasdevelopedonthebasisofapreviouslyavailableone,V.Karbach(2006),andincludesthe oxidation reactions of high-temperature combustion of H , CO, CH , C H , C H2 4 2 6 3 8and C H . The mechanism consists of 412 elementary reactions and 61 species and is4 10based on a rate-data compilation by Baulch et al. (2005). It is documented by Heghe¸set al. (2005) and Warnatz and Heghe¸s (2006). The approximate temperature range isfrom 900K to 2500K. To test the validity of the mechanism, for each fuel considered,premixed laminar flame velocities and ignition delay times have been calculated.