On the Formation of Nitrogen Oxides During the Combustion of ...

2.3 Kinetic Modeling
Zhukov [475, 477] compares both mechanisms to experimental data for ignition
at high temperature and pressure that are typical for conditions in internal
combustion engines. In order to achieve a realistic modeling of two-stage
ignition in the low-temperature regime and a good agreement with shock tube
experiments [337], Zhukov [476] also extends a mechanism previously proposed
for lower alkanes to include the C 10 H 22 chemistry of Bikas [43]. Battin-
Leclerc [36] reviews and compares detailed kinetic models to simulate lowtemperature
oxidation and auto-ignition of gasoline and diesel fuel components.
In an early step, Battin-Leclerc et al. [37] generated a detailed mechanism
for C 10 H 22 by using the software package EXGAS. However, the mechanism
contains no auto-ignition chemistry, on the one hand, and a large number
of species (1216) and reactions (7920), on the other. Buda et al. [60] present
a unified model of detailed kinetics for the auto-ignition of alkanes from C 4 to
C 10 , which is based on the same software package. The size of the mechanisms
seriously increases with the number of carbon molecules, and thus contains
715 species and 3872 reactions for C 10 H 22 . Because of their size, none of these
latter models is considered a real option here. Another mechanism of Lindstedt
and Maurice [254] is limited to the high temperature oxidation of C 10 H 22
at atmospheric pressure with 193 species and 1085 reactions.
The C 10 H 22 mechanism of Honnet et al. [182] itself contains 122 species and
527 reactions. Aromatic compounds are included in this mechanism. It is validated
against experiments with shock tubes, rapid compression machines,
jet stirred reactors, burner stabilized premixed flames, and a freely propagating
premixed flame for mixtures of n-decane and 1,2,4-trimethylbenzene. In
comparison, the mechanism developed by Zhao et al. [474] has only 86 species
but 641 reactions. Experimental data of a flow reactor for decane oxidation
and pyrolysis at atmospheric pressure, a jet stirred reactor, and a shock tube
were used for validating the reaction kinetics. This mechanism is a significant
improvement on Zeppieri et al. [473], as low temperatures were considered
during the optimization of the mechanism, resulting in a better prediction of
laminar flame speeds at room temperature.
Figure 2.6 presents the laminar flame speed S L calculated using the n-decane
chemistry of Zhao et al. [474] and Honnet et al. [182], denoted as “Princeton
mechanism” and “Aachen mechanism”, respectively [297, 298]. The numerical
results of this figure and the whole chapter were obtained with the software
package Cantera [156]. Here, the 0D module was used to calculate perfectly
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