A Simplified Reaction Mechanism for Prediction

of NO, Emissions in the Combustion of

Hydrocarbons

K. P. Kundu*
Nafional Aeronautics and Space Adminisffarion
Lewis Research Center
Cleveland, Ohio

J. M. Deur**
Sverdrup Technology, lnc
Lewis Research Center Group
Brookpark, Ohio

Abstract will be compared with experimental results and also

The successful prediction of the emissions from
gas turbine engine combustors requires simultaneous
consideration of the gas flow dynamics and the
chemical reactions of the various species present in
the system. This type of calculation is extremely
complex and requires considerable CPU time. In order
to reduce the complexity of the calculation, it is
necessary to simplify both processes. In the present
study, attention has been focussed on the simplifica-
the results obtained with a detailed kinetic mechanism.
Introduction
In the vast majority of industrial devices, the
characteristic dimensions and flow velocities are
sufficiently large for the flow to be turbulent. Therefore
turbulent reacting flows may be said to be of central
concern in practical equipment for chemical process-
ing and combustion. Design of equipment, diagnosis

- tion of the chemical reaction mechanism. We have

developed a reaction mechanism for prediction of NO,
in the hydrocarbon combustion with only 15 reacting
species.
The combustion of hydrocarbons as such is a very
complex process and actually not completely under-
stood. We have attempted to develop a simplified
reaction scheme for the prediction of NOx in hydro-
carbon combustion without getting into the complexity
of the actual combustion process. This mechanism
uses fewer reacting species and reaction steps
compared to detailed mechanisms available in the
literature and, therefore, takes less CPU time when
used in the CFD calculations. In this mechanism the
fuel molecule is assumed to break down into one
simple hydrocarbon fragment which then reacts with
oxygen and forms various reactive species like OH, 0,
and H atoms. Thermal NO, is produced through a
condensed form of the Zeldovich mechanism. Reac-
tions involving nitrogen and hydrocarbon fragments
have also been considered to explain the formation of
prompt NO,. Formation of additional nitrogeneous
species also has been assumed in this mechanism.
This mechanism has been used to calculate NO,
of malfunction problems, and development of modifi-
cations for improvement of performance require
consideration of turbulent reacting flows. Fluid me-
chanics and chemistry exert equally strong influence
on the modeling of turbulent reacting flows. The most
fundamental parameter of chemical kinetics is the
characteristic time required for the reaction to occur.
In reality there are many such times, since there are
many reactions, and moreover each one of them
varies with the local conditions. However, the level of
complexity in such calculations increases proportional-
ly with the number of reacting species. Moreover,
there are occasions when only limited information is
required, such as the adiabatic flame temperature or
the concentration of certain species. It is therefore
necessary to develop a reaction mechanism using
minimum number of reacting species. This type of
reaction mechanism can not give a complete picture
of the whole process, but it can give a sufficient
explanation of some specific problems under specific
conditions.
The principal pollutants released in hydrocarbon
combustion are carbon monoxide, oxides of nitrogen,
organic compounds (unburned and partially burned

-
emissions in the combustion of propane. With slight
modifications, the same mechanism can be used to
calculate NO, in the combustion of other hydrocar-
bons. The results from this simplified reaction scheme
* Aerospace Engineer.
** Senior Engineer, Senior Member A I M .
hydrocarbons), and particulates, e.g., soot. In general,
the observed concentrations of these various pollutant
species differ from calculated equilibrium level concen-
trations, indicating the importance of reaction kinetics
in determining pollutant emissions. A simple reaction
scheme which can give an idea of the level of emis-
sions of.'these compounds is very helpful to the