La descripcin qumica detallada de la cintica de combustin de hidrocarburos puede requerir la

trazabilidad de cientos de especies qumicas y miles de etapas de reaccin. En el futuro previsible,

el tiempo de clculo y las limitaciones de memoria de computador impedirn una descripciones
mas detallada de la qumica de la combustin y su simulacin mediante software de dinmica de
fluidos computacional (CFD) del fenmeno de la combustin. Within simulaciones CFD , el nmero
de especies de orugas afecta el uso de memoria y tiempo de CPU . Como resultado , es importante
para reducir al mnimo este nmero al tiempo que conserva las caractersticas esenciales de la
qumica detallada . El nmero de especies necesarias para la simulacin de procesos de
combustin depende de la naturaleza del fenmeno, y el tipo de informacin que desee en el
desarrollo reciente de simulation.The com integral , validados , los mecanismos detallados para la
combustin de grandes hidrocarburo es un paso significativo para el barrio . Reduccin de
mecanismos cinticos qumicos que pueden representar im por tan tes aspectos de la conducta de
estos mecanismos detallados utilizando unos escalares suficientes que puedan ser implementadas
en simulaciones CFD de fer gran potencial de mejora en el modelado de dispositivos de
combustin prcticos . [2] En la presente investigacin fue destinados a demostrar la viabilidad de
los mecanismos de reaccin reducidos en la simulacin de motores de combustin interna ( ICE ) .
en este trabajo , tres mecanismos cinticos qumicos de combustin de metano se comparan en
una configuracin de ICE . El metano fue seleccionado por sus ventajas econmicas y ecolgicas .
Estos mecanismos son : mecanismos completos detallados GRIMECH 3.0 , los mecanismos de las
reacciones de cuatro pasos y un mecanismo global de una reaccin.
Three chemical kinetic mechanisms of methane combustion were tested and com- pared using the
inter nal combustion en gine model of Chemkin 4.02 [1]: one-step global reaction mechanism, four-
step mechanism, and the standard detailed scheme GRIMECH 3.0.This study shows good
concor dances, es pecially between the four-step and the de-tailed mechanisms in the prediction of
tem per ature and main species pro files. But reduced schemes were inca pables to predict
pol lut ant emis sions in an inter nal com-bustion en gine. The four-step mechanism can only predict
CO emis sions but with-out good agreement.
Key words: chemical kinetics, combustion, methane, engine

Detailed chemical kinetic descriptions of hydrocarbon combustion may require the tracking of
hundreds of chemical species and thousands of reaction steps. For the foreseeable future, CPU
time and computer memory limitations will prohibit implementation of fully detailed descriptions
of combustion chemistry into computational fluid dynamics (CFD) simulations of combustion
hardware. Within CFD simulations, the number of species tracked impacts the memory usage and
CPU time. As a result, it is important to minimize this number while retaining essential features of
the detailed chemistry. The number of species required for simulation of combustion processes
depends on the nature of the phenomenon, and the type of information desired from the
simulation.The recent development of com prehensive, validated, detailed mechanisms for
combustion of large hydrocarbon is a significant step for ward. Reduced chemical kinetic
mechanisms that can represent im por tant aspects of the behaviour of these detailed
mechanisms using few enough scalars that they can be implemented into CFD simulations of fer
large potential improvement in the modelling of practical combustion devices [2].The present
research was intended to demonstrate the feasibility of the reduced reaction mechanisms in the
simulation of internal combustion engines (ICE).In this paper, three chemical kinetic mechanisms
of methane combustion are compared in an ICE configuration. Methane was selected for its
economic and ecological advantages. These mechanisms are: full detailed mechanisms GRIMECH
3.0, four-step reactions mechanisms, and a global one reaction mechanism.
We com pared those mechanisms for tem per ature profiles, species profiles, and when possi ble,
pollutant emissions for var ious excess air ratios.Our results and discussion show that the four step
reduced mechanism is feasi ble for the simulation of com bustion in ICE and can re place faithfully
the full detailed one but withsome limitations.
Chemical reaction mechanisms for methane

Since methane is the sim plest hydrocar bon fuel avail able; several studies have focusedon
methane-air flames [3]. The oxidation of methane is quite well under stood and var ious de-tailed
reaction mechanisms are re ported in liter ature [4]. They can be divided into full mecha-nisms,
skeletal mechanisms, and reduced mechanisms. The var ious mechanisms dif fer with re-spect to the
considered species and reactions. However, consider ing the uncer tainties andsim plifications
included in a tur bulent flame calculation, the var ious mechanisms agree reason-ably well [5].In
liter ature, several mechanisms of methane com bustion exist. We can cite: for detailed
mechanisms: Westbrook [6], Glarborg et al . [7], Miller and Bowman [8], andrecently, Konnov [9],
Huges et al. [10], and the standard GRIMECH [11], for reduced mechanisms:
Westbrook and Dryer [12], Duterque et al. [13] (1 to 2 globalreactions), Peters [14], Hutmann et al.,
[15], and Jones and Lindstedt [16] (more than 2global reaction), Edelman and Fortune [17],
and Edelman and Harsha [18] (1 global reactionwith many elementary reactions; these mechanisms
are called quasi-global mechanisms). These last mechanisms are certainly more
accurate than global mechanisms but they are also numerically expansive. All chemical models used
in com bustion share the same description of elementarychemical reactions, based on an Arrhenius
law, leading to a rate coefficient expressed as:

The values of A, Ea (or Ta = Ea/R) and of the temperature-dependence coefficient are thus
reaction-de pendent. Based on this ex pression, different levels of ap proximation can be de-fined to
describe the kinetics.

The three following mechanisms are investigated:


the global one-step reaction mechanism of Duterque [13]

A Ta
CH4 + 2O2 CO2+ 2H2O


the four-step reaction mechanism of Jones and Lindstedt [16]
CH4+ O2 CO + 2H2







CH
4
+ H
2
O

CO + 3H
2
H
2
+ O
2


H
2
O CO + H
2
O

CO
2
+ H
2
the standard detailed mechanism GRIMECH 3.0 (53 species,325 reactions) [11]

http://citeseerx.ist.psu.edu/viewdoc/download?doi=10.1.1.101.346&rep=rep1&type=pdf