Low-temperature combustion: Automatic generation of primary oxidation reactions and lumping procedures

Detailed chemical kinetic models for the low-temperature combustion of hydrocarbons with application to gasoline and diesel fuel surrogates

“…In line with their previous work on pyrolysis [90][91], this team has produced semi-detailed mechanisms of the oxidation of alkanes [92][93]. An automatic generator of reactions (MAMOX) provides primary mechanisms (involving only the reactions of initial molecular reactants and their derived radicals) which are then lumped by grouping together the alkyl, peroxy, hydroperoxyalkyl and peroxy hydroperoxyalkyl radicals having the same carbon number and by considering that decomposition reactions can be globalized into single equivalent reactions whose stoichiometries are only weak functions of process temperature [94]. Secondary mechanisms (involving the reactions of molecular products formed in the primary mechanism) are also based on lumped reactions involving fractional stoichiometric coefficients and an extensively validated C 0 -C 4 data base which also contains reactions of simple aromatic compounds such as benzene, toluene or methylnaphthalene [95].…”

“…a mechanism for n-heptane is based on previous mechanisms for n-pentane and n-hexane. Four well documented studies were presented, each including a detailed primary mechanism for n-pentane [94], n-heptane [96], iso-octane [97] and n-dodecane [92], respectively. Due to the large size of the C 0 -C 4 data base, the mechanism for n-heptane involves more than 100 species and 2000 reactions and that of iso-octane 145 species and about 2500 reactions.…”

A Rule-Based Approach for Automated Generation of Kinetic Chemical Mechanisms

“…The main innovative feature of our system, compared to the existing ones(MA-MOX [19], NetGen [20], EXGAS [7,22]), is that it can handle polycyclic molecules.…”

The Validation Web Site: A Combustion Collaboratory over the Internet

“…The C-SAFE Validation group has adopted the role of leading this effort and is hosting an electronic interaction facility with the assistance of Computer Scientists within the C-SAFE team. We have collected several combustion modeling codes and made them available to the SMDWS over the Internet: ChemkinII, a chemical kinetics package for the analysis of gas-phase chemical kinetics; ChemkinII/Soot [11], which is Chemkin with kinetic modeling of soot formation; and DSmoke [12], which supports the analysis of different reactors in series or in parallel coupled with a mixer or splitter. Several reaction mechanisms are also available at the SMDWS: Lawrence Livermore National Laboratory's mechanisms for the formation of aromatic compounds and other species [13,14], kinetic mechanisms by Prof. Frenklach's group at the University of California at Berkeley [15,16], reaction schemes by Polytechnic of Milan, Italy [17], etc.…”