Fuel 89 (2010) 2202–2210

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Fuel
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A reactor network model for predicting NOx emissions in gas turbines

Vincent Fichet a,*, Mohamed Kanniche b, Pierre Plion b, Olivier Gicquel c
a
EIFER, Emmy Noether Strasse 11, 76131 Karlsruhe, Germany
b
EDF R&D, Department MFEE, 6, Quai Watier, 78401 Chatou, France
c
Ecole Centrale Paris, Laboratory EM2C, Grande voie des vignes, 92230 Chatenay-Malabry, France

a r t i c l e i n f o a b s t r a c t

Article history: The numerical prediction of NOx emissions from gas turbines is addressed in this paper. Generated from
Received 7 October 2009 Computational Fluid Dynamics (CFD), a Reactor Network (RN) is defined to model the NOx formation
Received in revised form 28 January 2010 with a detailed chemistry. An optimized procedure is proposed to split the reactive flow field into homo-
Accepted 3 February 2010
geneous zones considered as Perfectly Stirred Reactors (PSR). Once connected together, they result in a
Available online 16 February 2010
Chemical Reactor Network (CRN) that yields a detailed composition regarding species and temperature
in the combustion chamber. Sensitivity studies are then performed to estimate the influence of air
Keywords:
humidity and gas turbine load on NOx predictions. The NOx emissions predicted are in good agreement
Chemical reactor network
NOx emissions
with the measured data in terms of levels and trends for the case studied (a gas turbine flame tube fed
Gas turbine optimisation with natural gas and functioning at a pressure of 15 bar). Finally, the RN methodology has shown to be
efficient estimating accurately NOx emissions with a short response time (few minutes) and small CPU
requirements.
Ó 2010 Elsevier Ltd. All rights reserved.

1. Introduction must be performed between CFD and detailed kinetics to avoid

Gas turbine pollutant emissions (especially NOx and CO) are
limited to 25 ppmvd by the European legislation when the fuel is
natural gas. In this regulation context, it is crucial to have access
to numerical tools that accurately predict NO and CO emitted by
gas turbines.
This prediction should consider different kinds of fuels and
other operational parameters like air humidity or gas turbine load
in order to find an optimal tuning. Besides, to enable its industrial
use, this numerical tool has to be precise (ppmvd) as well as to
have a short response time in accordance with the time constraints
of on-site operators (less than an hour to get a prediction).
In order to predict minor species (NO, NO2) formation with
accuracy, it is necessary to couple Computational Fluid Dynamics
(CFD) with a detailed description of the kinetics. Nevertheless,
the introduction of a complex reaction mechanism in 3D turbulent
combustion codes is still too CPU time consuming to be applied in
an industrial context. CFD solvers could not be efficiently used to
solve chemical equations due to the stiffness of the underlying
reaction scheme and the great number of species that it contains.
CFD solvers have been indeed optimized for the fluid motion with
regard to its restricted range of time scales. Thus, a partial coupling
* Corresponding author. Tel.: +49 0 17661230458; fax: +49 0 72161051332.
E-mail addresses: fichet@eifer.org (V. Fichet), mohamed.kanniche@edf.fr
(M. Kanniche), pierre.plion@edf.fr (P. Plion), olivier.gicquel@ecp.fr (O. Gicquel).
excessive CPU requirements.
Restricting our study to Reynolds Averaged Navier–Stokes
(RANS) combustion models, literature approaches are divided into
two main ways of coupling: either the turbulent flow is precisely
represented using a reduced chemistry model or the details of
kinetics are kept while the flow description is simplified.
Dealing with turbulent combustion modeling, the first model-
ing approach has been widely studied [1]. In mixing models, EBU
model [2] or BML model [3] for premixed flames, or EDC model
Magnussen and Hjertager [4] for non-premixed combustion, infi-
nitely fast chemistry or equilibrium state are assumed. Using Prob-
ability Density Function (PDF) methods [5], the chemical source
term is closed but a reduced mechanism is often used to limit
the CPU consumption. A reduced reaction scheme could be ob-
tained with various methods: quasi-stationary state, partial equi-
librium assumptions or ILDM reduction [6]. Other techniques
such as ISAT [7], FPI [8] or FGM [9] account for detailed chemistry
through a chemical database.
Another approach keeps an accurate description of the kinetics
but simplifies the flow representation. Most of the studies realised
with this approach are based on ideal chemical reactors. ‘‘Hybrid”
methods have been proposed by Ehrhardt [10] and [11]. They are
based on a three-step procedure. First of all, a fine CFD grid includ-
ing a global chemistry is used to run turbulent combustion calcu-
lations. Then, algorithms are applied on CFD fields to create an
ensemble of connected zones. Finally, each zone is considered as
an ideal chemical reactor and 0D calculations are run with detailed

0016-2361/$ - see front matter Ó 2010 Elsevier Ltd. All rights reserved.
doi:10.1016/j.fuel.2010.02.010
 V. Fichet et al. / Fuel 89 (2010) 2202–2210 2203

viscosity lt . This ‘‘turbulent viscosity” is described with the follow-

ing equation:
2
k
lt ¼ q C l with C l ¼ 0:09 ð1Þ
e
In this equation, k is the turbulent kinetic energy and e its
dissipation.
The second term is the average chemical reaction rate and rep-
resents the mean rate of heat release considering the turbulent
fluctuations of the flow. In the scope of gas turbine turbulent com-
bustion, a specific model is chosen to compute this average reac-
tion rate in the best possible way: the LWP model. Initially
proposed by Libbs and Williams [15], it was developed for the par-
tially premixed combustion that occurs in gas turbines (ie injected
fuel is partially premixed with air before burning). Recent studies
by Robin et al. [16] and [17] have largely contributed to enhance
this model.
In order to simulate partially premixed combustion, it is neces-
sary to follow the statistical evolution of two variables. The first
one is the mixture fraction z which represents the mixture be-
tween fuel and air. The second one is the mass fraction of the fuel
Fig. 1. The ‘‘CFD-to-CRN” methodology in three steps.
Y f which represents a progress variable of the unique and global
reaction assumed for an hydrocarbon–air combustion:
kinetics. In this way, the production rate of minor species (such as  m m
NO, NO2) is known and enables to predict the total NOx emission. Cn Hm þ n þ ðO2 þ 3:76N2 Þ ! nCO2 þ H2 O
4 2
Following this approach, Falcitelli et al. [12] defined a general  m
algorithm to construct a CRN. Mancini et al. [13] maintained the
þ 3:76 n þ N2 ð2Þ
4
same procedure to create their Reactor Network Model (RNM). This
Finally, five transport equations are solved for respectively
methodology has been successfully tested on several industrial g
~z; zf ff ; Y
002 ; Y 002
f and zg
00 Y 00 .
f
cases and in each case, the prediction of NOx emission shows a
Based on pdf methods [5], this model defines the mean reaction
great accuracy, with less than a 5% error compared to
rate x _ by averaging the instantaneous chemical source term
measurements.
x_ ðz; Y f Þ with a pdf Pðz; Y f Þ. It gives:
As illustrated in Fig. 1, an equivalent procedure is carried out in Z Z
this paper to generate a reactor network from Code_Saturne, an    
x_ ¼ x_ z; Y f P z; Y f dY f dz ð3Þ
EDF CFD Code, available on internet in open-source since January D
2007.
The local chemical source term x_ ðz; Y f Þ is given by an Arrhenius-
like law, which implies an exponential dependence of the chemical
1. 3D CFD RANS computations are run (Code_Saturne) to simulate
source term on the temperature T:
various turbulent reactive flow configurations.
 
2. The split criteria are applied on CFD fields to define a network of   Ta T
homogeneous zones in terms of volume, shape and exchanged
x_ z; Y f ¼ qB Y f Y O2 eh with h ¼ 1  ð4Þ
T T
mass fluxes.
3. Each zone is considered like an ideal chemical reactor. The Y O2 is the mass fraction of oxygen. T a is the activation temperature
resulting 0D network (CRN) enables to calculate NOx formation of the reaction. B and T  are, respectively the pre-exponential coef-
with detailed kinetics. ficient and the cross-over temperature.
The pdf Pðz; Y f Þ is presumed and is composed by four Dirac dis-
NOx emissions predicted will be compared with measurements tributions placed in the plane ðz; Y f Þ. As illustrated in Fig. 2, the pdf
for the case of a full-scale flame tube. Changes in air humidity or is based on two distributions in z with regard to fluctuations in
gas turbine load will be tested in order to underline the sensitivity lean or rich mixtures. Each Dirac distribution in z is then divided
of the CRN model. into two Dirac distributions in Y f conditioned by z. This last split-
ting aims at modeling the fluctuations in the reaction progress
(more or less burnt gases).
2. Modeling In order to complete the closure, unknown features of this pdf
model have to be defined. The position and the amplitude of the
2.1. 3D CFD RANS model four Dirac distributions are then related to the five statistical mo-
ments for which an equation is solved.
Following the RANS approach, only the mean flow is computed
according to the statistical modeling of the turbulence. Mathemat- 2.2. Splitting criteria
ically, a Favre mean is applied on the transport equation for reac-
tive scalars. However, non-linearities prevent the mean equation In order to create homogeneous zones from CFD mean flow
from a complete closure. When focusing on turbulent combustion fields, a ‘‘chemical” splitting and a ‘‘physical” splitting are defined
modeling, two terms have to be closed. and applied in two steps. The objective of the ‘‘chemical” splitting
The first one is the turbulent transport term, which represents is to isolate, in a same zone, the cells of the CFD mesh that have a
the transport of the mean flow by the turbulent fluctuations. The same influence, from a chemical point of view, on NOx formation.
classical k—e model [14] was used and considers only the global In this case, these CFD cells will be equivalent regarding the chem-
effect of turbulence. This term is then treated like an additional ical space and will be included in the same homogeneous zone.
2204 V. Fichet et al. / Fuel 89 (2010) 2202–2210
Fig. 2. The LWP presumed pdf Pðz; Y f Þ in the triangular domain D of the plane ðz; Y f Þ.
In the literature, Falcitelli et al. [12] have developed a general
algorithm to split flow areas regarding the two features that mostly
influence NOx formation: the equivalence ratio / and the temper-
ature T.
First of all, they projected CFD fields (each cell value) onto a
chemical grid. This grid consists in using mathematical laws to
specify the temperature and equivalence ratio intervals in which
the cell value would be restrainted. Regular arithmetical series
are chosen to describe temperature intervals and equivalence ratio
/ intervals for lean mixtures. An harmonic evolution is proposed to
tackle rich mixtures since even very large equivalence ratios allow
combustion.
In order to enhance this chemical splitting, the mixture fraction
z from turbulent combustion modeling is proposed to replace the
equivalence ratio /. This normalized variable (z 2 ½0; 1) does not
indeed depend on the mixture composition, contrary to /. In addi-
tion, geometrical series are assumed for z intervals and enable to
focus on stoechiometric regions where NOx are mostly formed.
NOx formation is then better described by the refined z grid around
zst ðzst is equal to 0.0578 in this study dealing with natural gas–air
combustion). Afterwards, the normalized progress variable c from
turbulent combustion modeling is considered instead of tempera-
ture T. This normalized variable (cðY f Þ 2 ½0; 1), does not again de-
pend on the mixture composition, contrary to T. Since c includes
already information about the kinetics and the temperature distri-
bution (because the reaction rate expression is linked to the heat
release), c intervals are generated with regular arithmetical series.
However, the chemical splitting is not sufficient to get an accu-
rate reactor network. It is indeed possible to have the same tem-
perature (or c) and the same equivalence ratio (or z) in two
different zones which rely on different physics, related to the flow
topology. For example, it is possible to find the same chemical
composition (/ and T) in a non-premixed flame, controlled by
the diffusion of reactants, and in a further partially premixed
flames, controlled by the convective supply of non perfectly mixed
reactants.
An additional splitting is then required and should occur in
physical space, isolating together the cells of the CFD mesh that
represent the same physics. Mancini et al. [13] regularly split each
inlet of natural gas or air along the jet expansion.
In order to improve this physical splitting, an innovative meth-
od has been proposed. Some literature approaches use a mesh gen-
eration tool to divide the geometry into coarse physical zones [18]
neglecting the form of the flow. At the contrary, it is here suggested
to account for the flow topology as complex as it could be. Mancini
et al. [19] follow the evolution of each inlet jet, basing their analy-
sis on axial speed lines to describe the volume of the zones. How-
ever, they do not justify either their axial splitting along the jet or
for potential recycling zones. In industrial configurations (gas tur-
bine flame tube), the flow is often swirled and three-dimensional
recycling zones appear.
Due to the complexity of the flow topology, an empirical split-
ting, based on engineer expertise, would be unsuccessful. Conse-
quently, it was necessary to develop a method that automatically
generates a ‘‘fluid mesh”, ie a mesh based on flow streamlines
and defined through fluid tracer evolutions.
In order to detail these fluid tracers, a lagrangian point of view
is used. A streamline named C is considered. On this streamline, a
first fluid tracer named Tr remains constant while a second one,
named a for ‘‘fluid age”, increases regularly with time. Therefore,
the evolution along C of a virtual fluid particle initially located at
x ¼ x0 leads to:
d
½Trðx0 ; t Þ ¼ 0 ð5Þ
dt
d
½aðx0 ; tÞ ¼ 1 ð6Þ
dt
Recalling that the gradient r/k of a physical feature /k is locally
normal to the isosurface /k ¼ /k ¼ constant, it appears that iso-gra-
dient lines for the fluid age a intersect the ones for the fluid tracer
Tr. For a non-zero velocity of the mean flow (v ¼ @x=@t – 0) and a
steady-state flow (@/k =@t ¼ 0), the Lagrangian definition of the
two fluid variables gives:
d @Tr @Tr @x
½Trðx; t Þ ¼ þ ¼ 0 þ rTr:v ¼ 0 ð7Þ
dt @t @x @t
d @a @a @x
½aðx; t Þ ¼ þ ¼ 0 þ ra:v ¼ 1 ð8Þ
dt @t @x @t
Thereby, a ‘‘fluid mesh” is constructed as illustrated in the Fig. 3.
The rTr vector is perpendicular with the velocity vector v in all
point M 2 C whereas the vector ra is not. Their associated direc-
tions will then intersect with each other.
One transport equation is then solved for the fluid tracer Tr
without any source terms. Another one is also solved for the fluid
age a and includes a special source term which represents the lin-
ear dependence of the fluid age a on time.
Thanks to the fluid age a, it is possible to describe recycling zones
in which long residence times exist and where the fluid age a takes
high values. In inlet jets (quasi mono-dimensional flows), the fluid
age increases regularly and simple arithmetical series could be used
to define a intervals for the physical splitting. Thanks to the fluid tra-
cer Tr, air jets are differentiated from fuel jets since different values
of Tr come from inlet boundary conditions. The boundary condition
values for air and fuel are then weighted with their respective inlet
mass fluxes. Their mixing (by diffusion or recycling convective
fluxes) provides finally a value for the splitting.
 V. Fichet et al. / Fuel 89 (2010) 2202–2210
Fig. 3. The ‘‘fluid mesh” constructed by the intersection of iso-gradient lines for the fluid age a and the fluid tracer Tr.
Finally, as complex as the flow topology should be, this innova-
tive splitting should be applied in order to ensure that each zone
focuses on one physics without geometrical or empirical criteria.
2.3. 0D CRN model
Once the mean flow is split into homogeneous zones, the mass
fluxes that are exchanged between zones are computed by adding
the convective and diffusive fluxes that cross the interface. Each
flux comes from two neighboring cells that belong to each zone.
Since diffusion processes do not transfer mass but only species or
heat through reciprocical transfers, diffusive exchanges are mod-
elled by two equal and opposed convective mass fluxes in order
to be integrated in 0D calculations. The boundary conditions of
the zone are obtained in the same way.
Assuming a perfect mixing, each zone is considered like a Per-
fectly Stirred Reactor (PSR), which includes a unique composition
(species and temperature). The steady-state hypothesis (the inlet
mass flux is equal to the outlet one: Q e ¼ Q s ) is also assumed.
The choice of a PSR network modeling instead of a thin local
flamelet assumption is based on a Damkohler analysis where PSR
network are associated with low Da numbers (Da ! 0) while thin
local flamelet correspond to high Da number (Da ! 1) regimes. A
qualitative analysis of the present flow is established further to
support the assumption of handling gas turbine combustion with
Perfectly Stirred Reactors. Besides, since NOx formation keeps
going on in the products after the flames, it is not crucial to de-
scribe precisely what happens in thin local flamelets. Small errors
should arise about the Prompt-NO formation but they do not pre-
vail regarding the NOx emissions at the exit.
Chemical reactors including turbulent fluctuations like Partially
Stirred Reactors (PaSR) could have been also chosen. Such turbu-
lent stirred reactors have been described by Correa and Braaten
[23] and Chen [24]. The use of Partially Stirred Reactors (PaSR)
was avoided since CPU requirements were too far from the speci-
fications of the pre-industrial numerical tool to be developed. Fur-
ther explanations are given comparing the CPU time needed to
solve a PaSR and a PSR.
A scheme of the PSR under steady-state conditions is proposed
in Fig. 4.
The initial state of the reactor is computed from the mean val-
ues of all cells included in the reactor. Because of the Favre formal-
ism adopted in the CFD modeling, a mass weighting is used. For an
intensive physical variable g, the mean state g m in the reactor is gi-
ven by:
!, N
Ncel
X X cel
gm ¼ qj V j gej qj V j ;
j¼1 j¼1
2205
where N cel is the number of CFD mesh cells included in the reactor.
The temperature of the flow calculated in CFD depends on the
turbulent combustion model that assumes, in our case, a global
chemistry (unique reaction for hydrocarbon–air combustion). This
temperature should not be assumed as the functioning tempera-
ture of reactors but should have to be computed by the simulation.
If the temperature difference between CFD and 0D is around 50 K
(since CO formation is not taken into account for rich mixtures in
CFD), its influence on the flow will be negligible and the CRN def-
inition, with regards to the mass fluxes computed, remains accu-
rate. Such a temperature discrepancy would have however a
large impact on NOx formation and emphasizes the necessity of
detailing the procedure to calculate the reactor temperature.
Contrary to most of literature approaches [12,18,13], the reactor
temperature is here not assumed from CFD results but it is solved
with detailed kinetics through 0D calculations.
Consequently, transport equations for the global enthalpy H and
the mass fraction Y k of each species are solved.
X
Ne
_ ¼
m Q e;p ð10Þ
p¼1
X
Ne
 
0¼ Q e;p He;p  Q e  H ð11Þ
p¼1
X
Ne X
Nr
0¼ Q e;p Y ek;p  Q e  Y k þ V M k mik qi ðT; Y k Þ ð12Þ
p¼1 i¼1
In the previous equations, the index e symbolises the inlet data, V is
the reactor volume, Mk , the molar weight of the kth species and mik ,
the net stoechiometric coefficient of the kth species in the ith reac-
tion. Finally, qi ðT; Y k Þ is the reaction rate (in mol m3 s1 ) of the ith
reaction.
To complete the model, the reaction rates qi are defined by
choosing a chemical reaction scheme. The chemical mechanism
that was used is the GRI 3.0 which was developed by the Gas Re-
search Institute (http://www.me.berkeley.edu/gri-mech/ver-
sion30/text30.html). This reaction scheme (53 species and 325
reactions) is appropriate because it contains the main NOx forma-
tion pathways: thermal NO [20], Prompt NO [21] and through the
nitrous oxide or NNH.
To solve the CRN model, an iterative resolution has been devel-
oped around the PSR code proposed by Kee et al. [22]. The converg-
ing criterion is based on the temperature evolution in each reactor.
The convergence of the CRN is reached when the temperature
ð9Þ
variation does not exceed 1% between two successive iterations
for all reactors.
2206 V. Fichet et al. / Fuel 89 (2010) 2202–2210
Fig. 4. Scheme of a PSR (Perfectly Stirred Reactor) under steady-state conditions.
3. Results
3.1. The industrial case study
The application case is one of the 16 flame tubes that surround
the turbine axis of a real gas turbine power plant. Each flame tube
presents a 30 cm diameter and a rough length of 70 cm.
This configuration exhibits two main regions of turbulent flows:
the first one is induced downstream a central V-shaped zone and
the second one is generated downstream eight surrounding tubes.
The central V-shaped zone provides a highly clockwise swirled
flow with a low speed that enables the creation of a large non-pre-
mixed flame also named pilot flame. Indeed, thanks to the rota-
tional movement, active chemical radicals are ejected, inducing
the ignition of the partially premixed mixtures above the eight sur-
rounding tube injectors. Partially premixed flames will then take
place downstream, in high-speed regions (around 100 m s1 ) that
ensure to avoid ‘‘flashback”. The mean residence time is around
7 ms along a streamline coming from the surrounding tubes and
around the double if the streamline crosses the central V-shaped
zone (recycling area).
The topology of the flow in this industrial configuration is pre-
sented in Fig. 5.
Turbulent levels (i.e., values of k and e) as well as velocity vector
directions and magnitude of each air inlet arise from a previous
CFD calculation of the upstream air flow in the flame tube casing.
The resulting inlet profiles for the velocity, k and e enable to get
Fig. 5. The industrial flame tube configuration.
most realistic boundary conditions. The pressure in the flame tube
is 15 bar and the inlet air is preheated, crossing compressor stages
at a temperature of 687 K. As mentionned before, the ‘‘perfect mix-
ing” hypothesis (Da ! 0) does depend on the reactive flow field.
For this configuration, a powerful swirl occurs in the central V-
shaped zone and induces large dissipation rates that diminish the
turbulent time scales. In the surrounding where partially premixed
flames exist, the combustion deals with lean to very lean mixtures
(/  0:7 ! 0:3) that slow the kinetics and increase the chemical
time scales. These two effects lower the value of Da, supporting
the hypothesis of ‘‘perfect mixing” (PSR).
3.2. Optimizing the flow splitting
As explained before, CFD calculations, based on the LWP com-
bustion model, are performed first with Code_Saturne on a CFD
mesh containing 235 000 hexahedra.
A sensitivity analysis is carried out in order to find an optimal
decomposition of the flow into a reactor network. The goal is to
represent the global mean flow in the flame tube by minimizing
the number of reactors. Indeed, due to the iterative resolution of
the CRN, the calculation time is almost linear with the number of
reactors included in the network.
To evaluate the relevancy of the flow splitting, CRN fields and
CFD fields are compared for the mean mixture fraction z which is
a passive scalar. It is indeed crucial not averaging too much the
local information from CFD in order to predict the right amount
 V. Fichet et al. / Fuel 89 (2010) 2202–2210
of NOx at the exit. This remark points out the necessity to keep a
sufficient description of the equivalence ratio field as shown in
Fig. 6.
As observed, the increase of the reactor number allows a con-
vergence towards CFD results. Some discrepancies are visible be-
tween the CRN_110 that contains 110 reactors and the CRN_236
that contains 236 reactors. However, the same remark does not ap-
ply to the comparison between the CRN_236 and the CRN_369.
The increase of the reactor number between the CRN_236 and
the CRN_369 comes from a refined splitting applied on the sur-
rounding tube flows. The effect of this splitting appears to be neg-
ligible regarding the equivalence ratio fields but it yields in fact
important changes on the temperature fields. Since kinetics have
an exponential dependence on the temperature, it is also crucial
to get a precise temperature in each reactor. A comparison of tem-
perature fields is presented in Fig. 7 and underlines the raise of dis-
crepancies when considering reactive scalars.
Comparing the temperature fields given by the CRN_236 and
the CRN_369, the last refining reinforces its relevancy as it brings
improvements to the description of flames in the surrounding
tubes. This fact emphasizes the necessity to account for passive
(z field) and reactive scalars (T field) when optimizing the splitting
of CFD flows into reactor networks.
The CRN and CFD reacting flows are close to each other regard-
ing the presence of non-premixed flames and partially premixed
flames. Nevertheless, it is important to remember that detailed
chemical kinetics are used in CRN to compute the temperature of
each reactor. As observed, the temperature level computed in the
reactors is higher than in the CFD calculations based on the LWP
model, which uses a unique global reaction for hydrocarbons oxi-
dation. With regards to the measurements (not presented here),
it appears that the CRN model yields better temperatures than
the CFD turbulent combustion model. Although 0D temperatures,
obtained with detailed kinetics, correct here CFD predictions, these
results are valuable for the present case and could vary for other
applications and turbulent combustion models.
Fig. 6. Optimizing the number of reactors for the mixture fraction z field.
Fig. 7. Optimizing the number of reactors for the temperature T field.
2207
Beyond this discrepancy, the CRN and CFD models keep the
same flow topology. Indeed, even if the mass density changes with
the temperature, the assumed mass fluxes between reactors re-
main the same. The residence time is just a little shorter in 0D.
However, the equilibrium between residence times and caracteris-
tic time scales of the kinetics stabilizes the partially premixed
flames as the same location in CFD and 0D.
0D calculations not only enhance temperature predictions but
exhibit also very small CPU requirements: the CRN_369 requires
less than 1000 s on a single processor to reach convergence. Be-
sides, the iterative resolution enables an easy parallelization of
the code. In this case, the CPU time could be lowered below 1 min.
Since a network of Partially Stirred Reactors (PaSR) could have
been used, the choice of PSR is here justified. When a PSR is solved
in less than a second, a PaSR requires in comparison several min-
utes to reach convergence due the Monte-Carlo methods it often
encloses. Since this paper underlines the necessity to account for
hundreds of reactors in order to sufficiently describe the reactive
flow, running for instance a network of 200 PaSR during 50 itera-
tions exceeds by far the reponse time expected for this predicting
tool. Besides, an attempt to account for turbulent fluctuations in
reactors was conducted (not presented here) and has shown that
it does not improve the results obtained for NOx emissions. Never-
theless, this approach should indeed enhance the model proposed
in this paper by considering detailed kinetics as well as turbulent
fluctuations.
When the NOx emissions have been measured at 44 ppmvd for
the nominal load, the CRN_369 predicts finally 42 ppmvd in 902 s.
3.3. Sensitivity studies
Since the CRN yields very encouraging NOx predictions, espe-
cially considering the low values of NOx that were calculated at
the exit (few parts per million), two sensitivity studies are per-
formed to evaluate the potential of this model when changes occur
in operational conditions.
2208 V. Fichet et al. / Fuel 89 (2010) 2202–2210

Table 1  P, the pressure of the flow in the combustion chamber;

Variation of the NOx emission with the air humidity u.  T air , the temperature of the air that enters the combustion
Air NO emitted NOx emitted Temperature T exit CPU chamber;
humidity (ppmvd) (ppmvd) (K) time  Q air , the total inlet mass flow of air that crosses the combustion
u (%) (s) chamber;
c=ðcþpÞ
0 40.5 42.8 1658.1 909  Rair , the mass distribution of the air between the central zone
25 37.6 39.8 1649.1 992 and surrounding tubes;
50 35.2 37.3 1653.1 991
75 32.8 34.8 1647.9 887
 Q fuel , the total inlet mass flow of fuel that crosses the combustion
100 30.6 32.5 1644.1 902 chamber
c=ðcþpÞ
 Rfuel , the mass distribution of the fuel between the central
zone and surrounding tubes;

The first study refers to the variation of NOx predictions with
the air humidity since the moisture content is a key parameter to
be considered when operating gas turbines. The NOx emission
and the outlet temperature are analysed while the air humidity,
named u, varies between 0 (perfectly dry air) and 100% (air satu-
rated with water). The results are given in the Table 1.
The influence of the additional water molecules introduced in
the reacting mixture is complex. On the one hand, H2 O will be
decomposed in OH radicals which increase the reactivity (the
kinetics reach quicker the equilibrium state). In contrast to this
chemical effect, the high calorific value of the water decreases
the temperature of the reacting mixture by absorbing some of
the released energy, which consequently slows down the kinetics.
Finally, it seems that the thermal effect is the strongest since
the NOx emissions are reduced linearly when increasing the water
content in the air. Going from 0% to 100% of air humidity, NOx
emissions are reduced by 25%. This result is in perfect accordance
with technological devices used by the gas turbine manufacturers
to limit the NOx emissions, when liquid water is directly injected
in the combustion chamber.
The second sensitivity study is even more interesting from an
operational point of view. The objective is to predict the behavior
of NOx emissions when changes of the gas turbine load (ie the
amount of total fuel injected in the combustion chamber) are
introduced.
Nevertheless, a reduction of the amount of fuel injected in the
combustion chamber will diminish the thermal power released
and consequently the rotational speed of the compressors. Thus,
the temperature and the pressure of the air that enter the combus-
tion chamber will be lowered and all boundary conditions of the
CFD calculations modified. For these reasons, new CFD calculations
are computed in order to get the best possible boundary conditions
for each load of the gas turbine.
Since fuel and air distributions on the different injectors are not
perfectly known for a lower gas turbine load, several variables will
change for each new CFD calculation:
The Table 2 summarizes the operating conditions calculated for
three gas turbine loads.
The CFD calculations of the air flow in the flame tube casing ex-
hibit a constant distribution of the air among the injection zones
for the three GT loads: 15% of the total air mass flow is injected
through the central injector and the other 85% are equally distrib-
uted over the eight surrounding tubes.
On the other hand, the fuel distribution is assumed from old
measurements and its validity is not guaranteed. However, when
the gas turbine load is reduced the global strategy for the fuel dis-
tribution is to inject more fuel in the central V-shaped zone to en-
sure the stability of the pilot flame. As a consequence, the fuel
injected in the surrounding tubes is diminished. Indeed, the lower
is the load, the greater is the amount of fuel injected in the central
zone. For instance, more than 17% of the total fuel mass flow is in-
jected in the central V-shaped zone for the two reduced loads
against only 9% for the nominal load.
The results of this study are brought together in the Table 3.
Since the inlet air temperature and the pressure are reduced for
lower GT loads, the reaction rates are lowered and the exit temper-
ature drops (less 80 K for 75% GT load and less 150 K for 50% GT
load). The associated temperature fields which come from CRN cal-
culations for these three cases (100%, 75% and 50% GT load) are
presented in the Fig. 8.
In this figure, the change induced on the flow topology is visible.
Since the fuel injected in the central V-shaped region increases for
reduced loads, the pilot flame is getting larger. This expansion of
the pilot flame is outlined by the length of the stoichiometric line
(or the area of the stoichiometric surface in 3D). Since the pilot
flame is a non-premixed flame, always located around the region
where zm ¼ zst , this region will be larger when the flame grows.
Consequently, it should be logical to get more NOx at the exit
because the pilot flame surface is larger and creates a larger
amount of thermal NOx.
Nevertheless, NOx emissions are reduced for reduced loads.
This phenomenon is explained by the fact that partially premixed

Table 2
Operating conditions calculated for three gas turbine loads.

Load (%) P (bars) T air (K) Q air (kg/s) c=ðcþpÞ

Rair (%) Q fueÞl (kg/s) c=ðcþpÞ
Rfuel (%)

100 15.0 687 21.20 15.03 0.63758 9.11

75 11.5 661 18.28 15.04 0.50625 17.08
50 8.7 645 14.48 15.05 0.37498 18.82

Table 3
Variation of the NOx emission with the gas turbine load.

Load (%) NO emitted (ppmvd) NOx emitted (ppmvd) NOx measured (ppmvd) Temperature T exit (K) CPU time (s)
100 40.5 42.8 44.0 1658 909
75 12.5 14.6 40.0 1579 1 148
50 10.5 12.9 14.5 1500 1 007
 V. Fichet et al. / Fuel 89 (2010) 2202–2210
Fig. 8. Temperature fields of the CRN calculations for the 3 GT loads.
Fig. 9. NO mass fraction fields of the CRN calculations for the 3 GT loads.
flames are leaner than before, due to the fuel distribution. Thereby,
their reactivity is lowered and they are located downstream. The
heat release is then reduced and the NOx formation diminishes
also, as illustrated in the Fig. 9.
According to this figure, almost no NOx are created in partially
flames for reduced GT loads. In spite of a larger pilot flame, NOx
emissions drop from 40 ppmvd to 15 ppmvd (for 50% GT load). This
comes from the global mass flow distribution that crosses each
zone. Since the major part of the mass flow comes from the sur-
rounding tubes, the leaner the partially premixed flames are, the
lower will be the NOx created in this region. Due to the mass flow
distribution, it appears that the surrounding tubes behaviour rules
the exit mean values.
Finally, comparing predictions with measurements, the NOx
emissions computed are quite satisfactory with regards to levels
and trends. The discrepancy observed for 75% is the result of uncer-
tainties mainly related to the measure of the fuel distribution for
this specific GT load.
4. Conclusion
In order to predict the NOx emitted by gas turbines, a CRN
(Chemical Reactor Network) model has been developed in CFD
post-treatment. Based on the fluid age a and other fluid tracers,
an innovative approach is used to split the flow into homogeneous
zones whatever is the complexity of the fluid motion (multiple en-
tries, swirls and recycling zones). Each zone is considered as a PSR
(Perfectly Stirred Reactor) which includes a detailed chemistry
based on the GRI 3.0 reaction mechanism (53 species and 325 reac-
tions). Once connected together, these reactors form the CRN that
yields predictions of the NOx emission.
Applied on an industrial configuration (a gas turbine flame
tube), the model was able to reproduce the CFD flow field, accord-
2209
ing to the transport of passive scalar (mixture fraction z) with less
than 400 reactors. Contrary to most literature approaches, the tem-
perature T in each reactor is not assumed from CFD but calculated
thanks to detailed kinetics. It enables to provide accurate predic-
tions for the mass fraction Y k of each species with an emphasis
on NOx.
The NOx emissions predicted are in good agreement with
measurements since 42.8 ppmvd are predicted for 44 ppmvd
measured. The accuracy of the model predictions is emphasized
when considering the very low value of the NOx emitted in the
fumes. Furthermore, the sensitivity of the model with operating
conditions have been tested. Increasing the air humidity reduces
NOx emissions because it diminishes the temperature of the
flames and consequently the formation of thermal NO too. When
the air is saturated with water (u ¼ 100%), NOx emissions are
lowered by 25% in comparison with the ones obtained for a dry
air. This reduction is in good agreement with industrial devices
where water is injected in the combustion chamber to reduce
NOx formation. Moreover, the sensitivity of NOx predictions with
the gas turbine load was carried out in details by taking into ac-
count the associated changes in pressure, temperature and mass
flows at the inlet of the flame tube. At the end, the NOx emissions
are quite satisfactory predicted in terms of trends and values
(only few ppmvd).
The Chemical Reactor Network model and the general method-
ology proposed here could be easily transfered to a large panel of
CFD configurations. The detailed kinetics it includes yield an accu-
rate prediction of NOx emissions and an enhanced calculation of
the temperature. The convergence of such a model does not exceed
15 min on a single processor for a network of 369 reactors. Easily
adaptable to parallel programming, this approach exhibits many
advantages (generality, precision, small CPU time) and presents a
great potential especially to predict pollutant emissions.
2210 V. Fichet et al. / Fuel 89 (2010) 2202–2210
Acknowledgement
This work comes from a Ph.D. Thesis supported by ANRT:
French National Agency for Technical Research.
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