www.elsevier.com/locate/ces
Abstract
Although the signi/cant advantage for the probability density function (PDF) methods of the exact treatment of chemical reactions in
turbulent combustion problems, a detailed chemistry mechanism (e.g., the GRI mechanism) has not been implemented in the practical
calculations by now due to the prohibitive computation of PDF methods. In this work, a detailed mechanism (GRI-Mech 3.0, consisting
of 53 species and 325 elemental reactions) is /rstly incorporated into the PDF calculation of a turbulent non-premixed jet 6ame (Sandia
Flame D). The 6ow is formulated in the boundary layer form. The joint composition PDF closure level is applied and a multiple-time-scale
(MTS) k turbulence model is combined for the closure of turbulent transport terms. The molecular mixing process is modelled by
the Euclidean minimum spanning tree (EMST) mixing model. The solutions are obtained by using the space marching algorithm for
turbulence equations and node-based Monte Carlo particle method for PDF evolution equation. The chemical reaction source terms are
integrated directly. Extensive comparisons between the predictions and the measurements are made, which involve radial pro/les of mean
and rms (root mean square), conditional mean, scatter plots of scalars and conditional PDF distribution etc. The 6ame structures are well
represented by the present calculation, including intermediate species (e.g. CO and H2 ) mass fractions, pollutant NO emission and local
extinction.
? 2004 Elsevier Ltd. All rights reserved.
Keywords: Turbulent non-premixed combustion; PDF modelling; Detailed chemistry; Multiple-time-scale k model; EMST mixing model
1. Introduction
Turbulent non-premixed combustion takes place widely
in chemical engineering and industrial applications. A
key issue arising from combustion problems is the strong
interactions between turbulent 6uctuations and chemical
reactions, which make the failure of conventional moment
closure to calculate turbulent combustion problems. During
the past two decades, several closure methods have been advanced to treat such interactions, e.g. the probability density
function (PDF) methods (Pope, 1985, 1994; Dopazo, 1994),
steady and unsteady 6amelet models (Peters, 1984; Pitsch
et al., 1998), conditional moment closure (CMC)
(Klimenko, 1990; Bilger, 1993) and one dimensional turbulence (ODT) model (Hewson and Kerstein, 2002) etc.
In the aspect of experimental investigations, several
kinds of burners have been designed and measured in TNF
Corresponding author. Tel.: +86-551-3601650;
fax:+86-551-3606459.
E-mail address: wanghf@mail.ustc.edu.cn (H. Wang).
0009-2509/$ - see front matter ? 2004 Elsevier Ltd. All rights reserved.
doi:10.1016/j.ces.2004.05.015
workshop (1996), e.g. piloted jet 6ames, bluF-body stabilized jet 6ames and swirling jet 6ames, to investigate the
in6uence of turbulence on 6ame structures. These 6ames
have become standard test cases for the combustion models and have been simulated extensively (see proceedings
of TNF workshop, 1996). Piloted jet 6ames are geometrically simplest, while it still re6ects strong interactions between turbulence and /nite rate chemistry. Therefore, they
are preferred for the validation of combustion models. One
of the piloted jet 6ames (Sandia 6ame D, Barlow and Frank
(1998), experimental data sets are available from the website of TNF workshop, 1996) is mainly concerned with in
the present work.
The piloted jet 6ame (6ame D) has been extensively simulated, including 6amelet simulations (Pitsch et al., 1998;
Coelho and Peters, 2001; Pitsch, 2002), CMC simulations
(Roomina and Bilger, 2001) and PDF simulations (Lindstedt
et al., 2000; Tang et al., 2000; Xiao et al., 2000; Xu and
Pope, 2000) etc (more simulations can also be found in the
proceedings of TNF workshop, 1996). Finite rate chemistry
can all be handled by above three models, while detailed
DP
Fuel jet
Piloted flame
Air coflow
3478
2. Sandia Flame D
The piloted methane/air turbulent non-premixed jet 6ame
(Sandia 6ame D of Barlow and Frank, 1998) is chosen as
numerical test case. The geometry of the burner is illustrated
in Fig. 1. The jet 6ows consist of three parts, the fuel jet, the
piloted 6ame and the air co-6ow. The inner diameter of the
fuel jet nozzle is D =7:2103 m and the outer diameter of
the annular piloted 6ame is DP = 18:4 103 m. The fuel is
a mixture of air and methane with the ratio 3:1 by volume.
The temperature of the fuel is 294 K, and the bulk velocity
of the fuel jet equals 49:6 m=s (2 m=s). The annular piloted
6ame is a lean mixture ( = 0:77) of C2 H2 , H2 , air, CO2
and N2 with the same nominal enthalpy and equilibrium
composition as methane/air at the same equivalence ratio.
The bulk velocity of the pilot is 11:4 m=s (0:5 m=s). The
air co-6ow temperature is 291 K, and the velocity is 0:9 m=s.
The velocity /elds of 6ame D are measured by Schneider
et al. (2003) and the scalar /elds are measured by Barlow
and Frank (1998). The measured scalars include temperature, mixture fraction, CH4 , O2 , CO2 , H2 O, CO, H2 , OH and
NO. The mixture fraction is de/ned as
0:5(YH YH; 2 )=WH + 2(YC YC; 2 )=WC
=
:
(1)
0:5(YH YH; 2 )=WH + 2(YC YC; 2 )=WC
The stoichiometric mixture fraction for 6ame D is st =0:351.
3. Modelling methods
Due to the high expense of PDF methods in dealing with
detailed chemical reaction mechanism, modelling methods
should be well designed to accommodate the computational
1 @(r Mv)
+
= 0;
@x
r @r
@(Muu)
1 @(r Muv)
1 @
+
=
@x
r
@r
r @r
(2)
@u
rt
@r
+ ( )g:
M
(3)
3479
involved except for the production and dissipation. The concept of the MTS k model is that the turbulent kinetic energy spectrum is partitioned into two regions, production
range and dissipation range. The total turbulent kinetic energy k contains two parts, the energy of large eddies in
production range kp and the energy of /ne-scale eddies in
dissipation range kt (k = kp + kt ). The large eddies turbulent energy is generated by the mean 6ow instability and
cascades to /ner eddies. The energy transfer rate p is introduced to describe the eddies cascade. The /ne-scale eddies turbulent energy is dissipated into thermal energy by
the viscous forces, which are characterized by the turbulent
kinetic energy dissipation rate t (or ). The modelled transport equations for kp , kt , p and t are as follows (Kim and
Chen, 1989).
@(Muk
p ) 1 @(r Mvk
p)
+
@x
r
@r
t @kp
1 @
r
+ (P
M p );
=
r @r
kp @r
(4)
@(Mu
p ) 1 @(r Mv
p)
+
@x
r
@r
t @p
1 @
r
=
r @r
p @r
+
M
(cp1 P 2 + cp2 Pp cp3 p2 );
kp
@(Muk
t ) 1 @ (r Mvk
t)
+
@x
r
@r
t @kt
1 @
r
+ M p t ;
=
r @r
kt @r
(5)
(6)
@(Mu
t ) 1 @(r Mv
t)
+
@x
r
@r
t @t
1 @
r
=
r @r
t @r
+
M
(ct1 2 + ct2 p t ct3 t2 );
kt
(7)
2
M u=@r)
t = c
M f k 2 =p ;
(8)
(9)
3480
(Muf)
@x
r @r
1 @
@ (S
(rv | = Mf)
M i f)
r @r
@ i
@
1 @(rJri )
+
M
=
f :
@
r@r
(10)
1 @
@
@
f
1
t
=
r
;
(11)
(v | = Mf)
r @r
r @r
f @r
where f = 0:9.
The second term on the right-hand side of Eq. (10) denotes the change of f( ; x; t) in sample space due to chemical reaction. Obviously, the chemical reaction term is in
closed form, which enables the exact treatment of arbitrarily
complicated chemical reaction mechanisms. In this work,
the chemical reaction is described by GRI-Mech 3.0 for
methane oxidation and nitrogen oxides formation.
The third term on the right-hand side of Eq. (10) is the
conditional mean of molecular transport, namely small-scale
mixing term. It is not closed and has become one of the
main eForts for the study of PDF method. The often used
mixing model are IEM (interaction by exchange with the
mean) (IEM) model (Pope, 1985) Curls model and its modi/cations (Pope, 1985; Lindstedt et al., 2000) etc. Recently,
Subramaniam and Pope (1998) developed a new mixing
model based on EMST which will be used in the present
simulation.
The radiative heat losses are not taken into account in
Eq. (10) due to their relative small impact on the temperature /eld of gaseous 6ames. Meanwhile the existing radiation models, such as the optically thin limit model (Barlow
et al., 2001), are too simple to describe the interactions between turbulence and radiation (Li and Modest, 2002) and
the implementation of such radiation model will spend too
much extra CPU time. Therefore, for simplicity, the radiation losses are ignored in the present 6ame temporarily.
The PDF evolution equation (10) is usually solved by
Monte Carlo particle method (Pope, 1981, 1985). The PDF
f( ; x; t) is represented by an ensemble of N particles in
terms of j (j = 1; : : : ; N ). Each particle evolves in physical
(12)
j=1
N
T 1
dj
B)
= (
dt
)=1
(13)
where the )th edge of the tree connects the particle pair
(m) ; n) ). The speci/cation of the model constants ( and
B) is described in Subramaniam and Pope (1998). In the
determination of (, a mixing time-scale is needed which
is usually related to the turbulence time-scale (Eq. (9))
as
= =c ;
(14)
where c is the mechanical to scalar time-scale ratio. Experiments (Beguier et al., 1978; Panchapakesan and Lumely,
1993; Dai et al., 1995; Wang and Tong, 2002; Anderson
and Bremhorst, 2002) and DNS (Eswaran and Pope, 1988;
Johansson and Wikstrom, 1999) show that c is nearly a
constant. The standard value 2.0 is usually used for c
(Spalding, 1971). Sometimes it performs better with small
tuning of the standard value, e.g. with 1.5 by Xu and Pope
(2000) and with 2.3 by Lindstedt et al. (2000). However,
actually, c is 6ow dependent, to account for the c variation in the 6ow /eld, Hidouri et al. (2003) have ever
tried a variable c method in the modelling of turbulent jet
6ame, while no substantial improvement is shown. Therefore the constant method is still adopted in the present
calculation and the standard value c = 2:0 is chosen for
simplicity.
4. Numerical method
The space marching algorithm is employed to solve the
problem. The axial coordinate x is viewed as time-like
coordinate. The governing equations for mean velocity
(Eq. (3)) and turbulence (Eqs. (4)(7)) are discretized
by FV (/nite-volume) method, namely upwind diFerence
for convection terms, central diFerence for diFusion terms
and implicit scheme for axial convection. The obtained
algebraic equations are solved by using iteration method.
The radial momentum equation is not solved and the radial
velocity is deduced from the continuum equation (6). The
computational domain along the radial direction is divided
into 50 cells, most of which are laid out around the centerline. The step size along axial direction is /xed to be
Qx=D = 0:05 within the whole computational domain except
the beginning, where Qx=D = 0:005 is used temporarily.
Total about 2000 steps are marched from nozzle to downstream x=D 80. Since the implicit scheme is used for the
turbulence equations discretization, there is no step size
restriction for turbulence /elds calculation. The time-like
step size can be speci/ed as Qt = Qx= u.
3481
written as
x+Qx =
f|
nR
nM
(I + Qti R) (I + Qtj M )
i=1
j=1
nC
x;
(I + Qtk C) f|
(15)
k=1
nR
nM
nC
where i=1
Qti = j=1
Qtj = k=1
Qtk = Qt. In each grid
cell, 400 particles are allocated, and total 400 50 = 20000
particles are located in the stream-cross section.
The boundary conditions need to be speci/ed. Most
of them are determined according to experimental conditions (Schneider et al., 2003; Barlow and Frank, 1998;
Xu and Pope, 2000). The turbulent kinetic energy k at
the inlet boundary is estimated from measured Reynolds
normal stress. The turbulent kinetic energy of large eddies
in production range kp is assumed to be 80% of k. The
determination of the inlet condition for p and t (or )
needs special attention since experimental data for them
is hardly available, and Merci et al. (2002) found that the
computational results are very sensitive to inlet condition
of . We assume that p is equal to t at the inlet boundary
and estimate their radial pro/les through mixing length lm
3=4
as p = t = cf
k 3=2 =lm , where lm is given following Merci
et al. (2002) as:
lm
=
Dh
6
1 exp 2 10
15
1
y
2 Dh
y
Dh
3
4
:
(16)
The thermodynamic, chemical kinetic parameters and transport properties are provided by CHEMKIN-II package
(Kee et al., 1989). The particle evolution equations due
to chemical reaction are solved by subroutine LSODE
(Radhakrishnan and Hindmarsh, 1993). EMST mixing
model is implemented using Fortran package from Ren
et al. (2002), where the numerical weight wj (j = 1; : : : ; N )
of particles is set to be unity.
The calculation begins at x=D = 0. At /rst, The particle
evolutions of convection and diFusion, mixing, and reaction process are solved in turn to obtain the reactive scalar
/elds. The mean density is calculated from the obtained temperature and composition concentrations through ideal gas
state relation, and is substituted into the turbulence /elds to
compute mean velocity and turbulent eddy viscosity. When
the velocity and scalar /elds are all obtained, the computational plane will be advanced by Qx along axial direction and new computations continue. The cycle will not stop
until it reaches downstream x=D 80. The required CPU
time for present calculation is about a week on a PC (AMD
Athlon(tm) XP 2400+, 2:0 GHz, 512 MB memory).
3482
x/D=7.5
x/D=15
r/D
0
x/D=30
x/D=30
3
0
50
~
u (m/s)
x/D=30
6
r/D
x/D=15
6
r/D
1
0
x/D=15
r/D
r/D
r/D
x/D=7.5
2
r/D
x/D=7.5
2
r/D
r/D
3
0
0.5
~
0.2
"
x/D=7.5 ;r=3mm
x/D=7.5 ;r=6mm
x/D=7.5 ;r=9mm
5
0
0 0.25 0.5 0.75
CPDF
10
x/D=15 ;r=2mm
x/D=15 ;r=6mm
x/D=15 ;r=12mm
5
0
0 0.25 0.5 0.75
10
CPDF
CPDF
10
x/D=30 ;r=3mm
x/D=30 ;r=9mm
x/D=30 ;r=21mm
5
0
0 0.25 0.5 0.75
Fig. 3. Predicted (solid lines) and measured (dashed lines) mixture fraction
PDFs conditional on particular physical positions.
0
0
1000
~
T(K)
0.1
~
YCH4
x/D=7.5
x/D=7.5
r/D
r/D
r/D
1
0
x/D=7.5
0.6
x/D=15
0.6
0.3
x/D=30
6
r/D
r/D
r/D
x/D=30
0.9
x/D=30
x/D=30
0.6
0
0
~
YCO2
0.1
0
0
0.1
~
YH2O
T(K)
0
0.002
~
YOH
r/D
r/D
0.6
0.3
0
x/D=15
0.6
0.9 x/D=15
0.6
0.3
0.3
0
0.9 x/D=30
0
0.9 x/D=30
0.6
0.6
0.3
0
0 1000 2000
0.6
0.3
0.3
3
0.9 x/D=7.5
5E-05
~
YNO
0.9 x/D=7.5
0.9
0
0
~
YH2
0
x/D=15
r/D
r/D
r/D
0.002
0.3
0
0.9
x/D=15
~
YCO
3
0
0.3
x/D=15
r/D
0.9
x/D=7.5
x/D=30
0.05
0
0
0.1 0.2
~
YO2
x/D=30
0
0
r/D
r/D
x/D=15
r/D
r/D
x/D=30
x/D=30
x/D=30
6
r/D
x/D=30
x/D=15
1
0
x/D=15
x/D=15
r/D
r/D
r/D
r/D
x/D=7.5
x/D=15
x/D=7.5
x/D=15
x/D=7.5
r/D
x/D=7.5
r/D
2
r/D
r/D
r/D
x/D=7.5
r/D
x/D=7.5
3483
0
0
0.1
YCH4
0.2
YO2
in Fig. 6 are also in reasonable agreement with measurements. Whereas the pollutant NO emission is over-predicted
by 30% in Fig. 6. The omission of radiative heat losses may
lead to the over-prediction of NO emission, while, for the
present 6ame, this in6uence may be ignored due to the good
prediction of temperature. Barlow et al. (2001) found that
the NO formation in laminar opposed-6ow partially premixed methane/air 6ames is also over-predicted by using
3484
0.3
0.3
0
0
x/D=15
0.9
0.6
x/D=15
0.3
0.6
0.6
0.3
0.3
0
x/D=30
0.9
0.6
x/D=30
0.6
0
0
0.1
0.6
0.3
0.3
0.3
x/D=30
0.9
0.9
x/D=15
0.9
0.9
0.6
0.6
0.3
x/D=7.5
0.9
0.6
x/D=7.5
0.9
0.9
YCO2
0.1
YH2O
0.003
YOH
x/D=7.5
0.3
0.3
0
0
x/D=15
0.9
0.6
x/D=15
0.3
0.6
0.6
0.3
0.3
0
x/D=30
0.9
0.6
0.3
x/D=30
0.6
0.6
0.3
0.3
0
0
0.05
YCO
x/D=30
0.9
0.9
x/D=15
0.9
0.9
Fig. 10. Scatter plot of measured (left) and predicted (right) temperature
versus mixture fraction. Lines: stretched laminar 6amelet (a = 100 s1 ).
0.6
0.6
0.3
x/D=7.5
0.9
0.6
x/D=7.5
0.9
0.9
0.003
YH2
0.0001
YNO
6amelet model and /rst-order CMC, while it is well represented by PDF model. The conditional mean mass fraction
of NO is also over-predicted like its radial pro/le shown in
Fig. 6. With regard to the mentioned drawback of GRI-Mech
3.0, the NO emission is also well represented by present
models. The fairly good agreements between the predicted
and measured conditional means in mixture fraction space
demonstrate the capacity of PDF model to represent the
turbulencechemistry interactions. In the physical space,
the agreements between the predictions and measurements
(shown in Figs. 46) is similar to those in mixture fraction
space. This bene/ts from the good predictions of 6ow and
mixing /eld except for the capacity of PDF model.
In the node-based Monte Carlo algorithm, the scalar joint
; x; r) is represented by an ensemble of particles
PDF f(
located at position (x; r). Each particle can be viewed as a
realization of the turbulent reactive 6ow at (x; r). Therefore,
the particle ensemble is comparable to the instantaneous
measurements of 6ame D. It is informative to compare the
scatter plot of the particle ensemble with the instantaneous
experimental data of scalars, although the comparisons have
limitations (Xu and Pope, 2000).
Fig. 10 shows the scatter plot of measured and predicted
temperature versus mixture fraction at three axial locations
x=D = 7:5, 15 and 30. For the sake of reference, a stretched
laminar 6amelet pro/le under a moderate strain rate (a =
100 s1 ) is also plotted in the /gure. The 6amelet pro/le
is obtained by solving the steady 6amelet equations (Peters,
1984). The overall agreement between the experimental data
Fig. 11. Scatter plot of measured (left) and predicted (right) CH4
mass fraction versus mixture fraction. Lines: stretched laminar 6amelet
(a = 100 s1 ).
3485
3486
PDF (0.3<<0.4)
EXP (0.3<<0.4)
CPDF
x/D=7.5
x/D=15
x/D=30
0
1000
1500
2000
1500
T(K)
2000
T(K)
EXP (0.3<<0.4)
PDF (0.3<<0.4)
CPDF
100
50
0.05
0.1
0.15
0.05
YCO2
0.1
0.15
YCO2
EXP (0.35<<0.45)
PDF (0.35<<0.45)
CPDF
100
50
0
0.05
0.1
YH2O
0.15
0.05
0.1
0.15
YH2O
Fig. 14. Conditional PDFs of measured (left) and predicted (right) temperature and CO2 , H2 O mass fractions.
CPDF
100
PDF (0.43<<0.53)
EXP (0.43<<0.53)
x/D=7.5
x/D=15
x/D=30
50
0.05
YCO
0.1
EXP (0.48<<0.58)
0.05
YCO
0.1
PDF (0.48<<0.58)
CPDF
1500
1000
500
0
0.0025
0.005
YH2
0.0025
0.005
YH2
PDF (0.28<<0.36)
EXP (0.28<<0.36)
CPDF
1000
500
0
0
0.0025
YOH
0.005
0.0025
YOH
0.005
Fig. 15. Conditional PDFs of measured (left) and predicted (right) CO,
H2 and OH mass fractions.
50000
CPDF
x/d=7.5
x/d=15
x/d=30
0
0
5E-05
YNO
0.0001
5E-05
YNO
0.0001
Xu and Pope (2000) through present predictions using detailed mechanism GRI-Mech 3.0, and the capacity of the
adopted scalar joint PDF model with MTS k model is also
demonstrated by the more sophisticated self-contained joint
velocity-composition-turbulence frequency PDF model used
by Xu and Pope (2000). The same mixing model (EMST
model) is adopted by the two predictions. Due to model
limitation, some phenomena, such as the void hole in the
center of the scatter plot and conglomeration of samples,
are brought on in Xu and Pope (2000) and here, which is
not re6ected by the experimental data. Further research on
the small-scale process is needed and sophisticated mixing
model is desired to represent the turbulencechemistry in-
3487
3488
strain rate
EMST model constant
constant coeKcient in Eq. (8)
model constants in Eqs. (5) and (7),
respectively (j = 13)
mechanical to scalar time-scale ratio
diameter of fuel jet nozzle
diameter of annular piloted 6ame
convection and diFusion process
hydraulic diameter
f( ; x; t)
g
Jri
kp
kt
k
lm
M
nC ;M ;R
N
NT
P
R
Si
t
u
v
w
WX
x
x, r
y
YX
Greek letters
(
,
Qt
Qx
p
, t
t
kp , kt , p , t , f
i
i
equivalence ratio
ith scalar
sample space variable of ith scalar
scalar vector (={i ; i = 1; : : : ; })
scalar vector of particle ensemble
sample
space
scalar
vector
(={ i ; i = 1; : : : ; })
Subscripts
1
2
st
Superscripts
Acknowledgements
This work was supported by the Special Funds for
Major State Basic Research Projects (G1999022207), PR
China and the National Natural Science Foundation of
China (50206021). We are grateful to Dr. R.S. Barlow and
Dr. A. Dreizler to provide us the experimental data for
scalar /elds and velocity /elds of 6ame D, respectively.
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