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www.elsevier.com/locate/ijhydene

The ignition, combustion and ame structure of carbon monoxide/hydrogen

mixtures. Note 2: Fluid dynamics and kinetic aspects of syngas combustion

A. Cuoci, A. Frassoldati

CMIC Dipartimento di Chimica, Materiali e Ingegneria Chimica, Politecnico di Milano, Piazza Leonardo da Vinci 32, 20133 Milano, Italy

Received 28 November 2006; received in revised form 20 February 2007; accepted 21 February 2007

Available online 5 April 2007

Abstract

The kinetic characterization of the H

2

/CO system in presence of nitrogen components was systematically revised in the rst note of this

work [Frassoldati A, Faravelli T, Ranzi E. The ignition, combustion and ame structure of carbon monoxide/hydrogen mixtures. Note 1:

detailed kinetic modeling of syngas combustion also in presence of nitrogen compounds. Int J Hydrogen Energy; 2007, in press]. This second

note analyses three different turbulent non-premixed syngas ames by using different approaches such as the Eddy dissipation (ED) the Eddy

dissipation concept (EDC) and steady laminar amelets (SLF) model.

Detailed kinetic schemes are too large and computationally expensive to be directly applied to CFD codes. Pollutants marginally affect

the main combustion process and consequently it is feasible to post-process the CFD results with large detailed kinetic schemes, capable of

accurately predicting the formation of pollutants, such as NO

x

, CO, PAH and soot. Thus, in order to predict NO

x

formation in these ames,

a detailed kinetic scheme is applied by means of a newly conceived numerical tool: the kinetic post-processor (KPP).

The successful prediction of ame structures and NO

x

formation supports the proposed approach and makes the KPP code a useful tool for

optimizing the design of new burners.

2007 International Association for Hydrogen Energy. Published by Elsevier Ltd. All rights reserved.

Keywords: Syngas kinetics; Syngas ames; Turbulent combustion modeling; NO

x

formation

1. Introduction

Syngas is a mixture of hydrogen and carbon monoxide and

can be obtained from natural gas, coal, petroleum, biomass

and organic waste [1]. Methanol synthesis and FischerTropsch

synthesis remain the largest use of syngas. However, syngas

has also become a signicant source of environmentally clean

fuels of late and this is why an accurate study of the structure

of syngas ames with a special attention on pollutant formation

is of such interest.

The syngas-fuelled combustion system designs can utilize

CFD to optimize efciency. At the same time, however, com-

bustion systems have to respect increasingly stringent pollutant

emission limits. Therefore, pollutant formation must be one

of the main focuses of new burner designs: this explains the

E-mail address: alessio.frassoldati@polimi.it (A. Frassoldati).

0360-3199/$ - see front matter 2007 International Association for Hydrogen Energy. Published by Elsevier Ltd. All rights reserved.

doi:10.1016/j.ijhydene.2007.02.026

increasing demand for computational tools capable of charac-

terizing the combustion systems in terms of pollutant species

also. The direct coupling of detailed kinetics and complex

CFD is a very difcult task, especially when considering the

typical dimensions of the computational grids used for com-

plex geometries and industrial applications. The computational

cost signicantly increases with the number of computational

grids (N

C

) and also with the second or third power of the

number of reacting species (N

S

). Moreover, the turbulent

ow of the practical combustion devices leads to and in-

volves strong interactions between uid mixing and chemical

reactions.

The general concept of reactor network analysis has al-

ready been employed by various authors to post-process CFD

results and evaluate the formation of pollutants, using detailed

kinetic mechanisms for various applications by utilizing a dif-

ferent level of description and various numerical methodologies

[25].

A. Cuoci et al. / International Journal of Hydrogen Energy 32 (2007) 34863500 3487

Nomenclature

Roman symbols

A pre-exponential factor, kmol, m

3

, s

C

C

correction coefcient due to temperature uctua-

tions

C

P

specic heat, J/kg/K

C

1

C

2

turbulence model constants

E activation energy, kJ/kmol

H sensible enthalpy, kJ/kg

J diffusion ux, kg/m

2

/s

k reaction rate, kmol, m

3

, s

M molecular weight, kg/kmol

N

C

total number of computational cells

N

P

total number of reactors

N

R

total number of chemical reactions

N

S

total number of chemical species

N

V

total number unknown variables

Pr Prandtl number

r rate of formation, kg/m

3

/s

R universal gas constant, kJ/kmol/K

S surface, m

2

Sc Schmidt number

S

H

heat source, J/m

3

/s

T temperature, K

T

k

kinetic equivalent mean temperature, K

U velocity, m/s

V reactor volume, m

3

V

effective volume, m

3

W total convective ux, kg/s

x axial distance from fuel inlet, m

Greek symbols

[ temperature exponent

c kinetic energy dissipation rate, m

2

/s

3

z

reactor volume fraction

0 stoichiometric coefcient

turbulent kinetic energy, m

2

/s

2

z thermal conductivity, J/m/s/K

j dynamic viscosity, kg/m/s

t kinematic viscosity, m

2

/s

mixture fraction

j density, kg/m

3

o

T

temperature standard deviation, K

t

c mass fraction

x gradient of x

Subscripts

i species

j reaction

n reactor surface

p reactor

t turbulent value

In this paper we analyze and discuss different approaches to

tackling this problem. Pollutant species only marginally affect

the main combustion process and consequently do not signi-

cantly inuence the overall temperature and ow elds. Conse-

quently it is feasible to evaluate the structure of the ame with

simplied kinetic schemes rst and then post-process the CFD

results with this newly conceived numerical tool, the kinetic

post-processor (KPP) [6,7]. This KPP model, which has already

been applied to evaluating industrial burner performance, is

able to accurately predict the formation of different pollutants,

such as NO

x

, CO and unburned hydrocarbons as well as poly-

cyclic aromatic hydrocarbons and soot. In order to demonstrate

the validity of this approach, three different syngas turbulent

jet ames are used as typical test cases.

2. Experimental data

Three different turbulent non-premixed syngas ames were

studied in this paper, all ames consist of a central fuel jet

surrounded by a co-owing air stream. The geometry of the

nozzle and the composition of the fuels are shown in Table 1.

The rst two ames (Flame A and B) are described by Bar-

low et al. [8,9] and were experimentally investigated in the

framework of the International Workshop on Measurements and

Computation of Turbulent Non-premixed Flames. The com-

position measurements were made at Sandia National Labo-

ratories, Livermore, California; velocity measurements were

obtained at ETH Zurich, Switzerland [10]. The ames are

unconned and the fuel composition is 40% CO, 30% H

2

, 30%

N

2

(%Vol).

The burner has a central duct constructed fromstraight tubing

with squared-off ends with an internal diameter of 4.58 mm

for Flame A and 7.72 mm for Flame B. The thick wall of the

tubing (0.88 mm) creates a small recirculation zone that aids

the ame stabilization. The computational grid was rened in

this zone to better resolve the details of the near-nozzle ow.

The central fuel jet mixes with the co-ow air stream, re-

sulting in a turbulent unconned diffusion ame. The jet fuel

velocity is 76 m/s for Flame A and 45 m/s for Flame B, the

co-ow air is 0.70 m/s velocity and both the streams are

at a temperature of 292 K; the resulting Reynolds number is

16 700. Experimental results include axial and radial proles

of mean and root mean square (rms) values of temperatures

and major species concentrations as well as velocity statistics

and Reynolds stresses. Radial proles of nitric oxide and OH

radical concentration are also available at different locations.

The third ame (Flame C) was experimentally investi-

gated by Drake et al. [11]. The fuel is fed in a central tube

3488 A. Cuoci et al. / International Journal of Hydrogen Energy 32 (2007) 34863500

Table 1

Experimental syngas ames studied in this paper

Flame Nozzle ID (mm) U

jet

(m/s) Re

jet

Ref. Fuel composition (% vol)

CO H

2

N

2

CH

4

NH

3

A 4.58 76.0 16 700 [8,9] 40 30 30

B 7.72 45.0 16 700 [8,9] 40 30 30

C 3.20 54.6 8500 [11] 39.7 29.9 29.7 0.7 01.64

(3.2 mm internal diameter and 1.6 mm wall thickness), cen-

tered in a 15 cm15 cm square test section 1 m long, with at

pyrex windows on the four sides. The fuel molar composition,

very similar to the previous one, is 39.7% CO, 29.9 H

2

, 29.7

N

2

and 0.70 CH

4

. Ammonia was added in different amounts

up to 1.64%; in the absence of ammonia, methane was not

included in the fuel mixture. The average fuel ow velocity

was 54.6 m/s with a resulting Reynolds number of 8500; the

inlet ow air velocity was 2.4 m/s. The inlet temperature of

both the streams is 300 K. Several radial proles of velocity,

temperature and species concentrations are available at differ-

ent distances from the fuel inlet. The NO concentration was

experimentally analyzed only at a distance of 100 diameters

downstream of the nozzle.

3. Flame modeling

The ames were simulated with the commercial CFD code

FLUENT 6.2. A 2D steady-state simulation of the physical do-

main was considered due to the axial symmetry of the system.

The adopted 2D grid for the Flame C was structured and non-

uniform, with high resolution in the ame region close to the

inlets. The domain was resolved by 320130 control volumes

in a cylindrical coordinate system. The grid used for the Flames

A and B, on the other hand, was unstructured and consisted of

30 000 triangular computational cells. For the spatial resolu-

tion the second-order upwind scheme was adopted. The segre-

gated implicit solver was used with the SIMPLE procedure for

pressurevelocity coupling. PRESTO! (PREssure Staggering

Options) algorithm was used for pressure interpolation [12].

Turbulence was modeled via the RANS approach, using the

standard c model. However, it is well recognized that the c

model poorly predicts the velocity eld in round jets: in partic-

ular it tends to overestimate the spreading rate and the decay

rate [13]. Also in these cases the c model over-predicts the

diffusion of the central jet and predicts the axial velocity on

the centerline lower than the one actually measured. The mod-

ication suggested by McGuirk and Rodi was adopted to solve

this problem: the parameter C

c1

in the kc model was corrected

from 1.44 to 1.60 [14,15]. The modied kc model gives sat-

isfactory results using this correction and can be used to avoid

the additional computational expense of the Reynolds stress

model (RSM) [16]. The radiative heat transfer was calculated

with the DO model [12].

The description of the turbulencechemistry interactions rep-

resents one of the most difcult tasks in turbulent combustion.

Three different models were adopted: the Eddy dissipation (ED)

model [17], the Eddy dissipation concept (EDC) model [18,19]

and the Steady laminar amelets (SLF) model [2022]. A brief

discussion of these approaches is reported in Appendix A.

4. The kinetic post-processor

As previously mentioned the KPP operates by assuming the

temperature and ow elds to be those predicted by the CFD

codes and solves the overall system of mass balance equations

in a complex reaction network with detailed kinetic schemes.

Even with new generation computers, the direct coupling of

detailed kinetics and complex CFD remains a very difcult and

expensive task, especially when considering the usual number

of grid points used in industrial applications. When referring

to 10

5

10

6

grid cells and 100200 reacting species, the dimen-

sions of the overall system of mass balance equations become

higher than 10

7

10

8

.

Two major simplications are applied and they make this

numerical approach feasible and advantageous over the direct

coupling of a detailed kinetic scheme inside the CFD code.

The rst feature is the transformation of the original compu-

tational grid into a reactor network. Knowledge of the thermo

uid dynamic eld, as evaluated by the CFD code, allows sev-

eral adjacent and very similar cells to be lumped or grouped

into single equivalent reactors. A second way of making the

numerical computations more stable and viable is to dene an

average and xed temperature inside the different reactors.

The solution of the CFD code provides the detailed ow,

composition and temperature elds, and this information al-

lows critical and non-critical zones in the overall reacting sys-

tem to be identied. The description detail can be reduced in

several regions without affecting signicantly the results. The

grouping or clustering of several kinetically similar cells into

a single lumped reactor reduces the dimensions of the overall

system. The xed temperature inside these reactors reduces the

extreme non-linearity of the system which is mainly related to

the reaction rates and to the coupling between mass and energy

balances.

4.1. Grouping of cells and grid sensitivity

The temperature, composition and uid dynamic elds ob-

tained through the CFD code allow the identication of the

critical zones in the combustion chamber, i.e. the specic re-

gions where large temperature and/or composition gradients are

A. Cuoci et al. / International Journal of Hydrogen Energy 32 (2007) 34863500 3489

CO

NOx (x300)

number of reactors

m

a

s

s

f

r

a

c

t

i

o

n

1.0E-02

9.0E-03

8.0E-03

7.0E-03

6.0E-03

5.0E-03

4.0E-03

3.0E-03

2.0E-03

1.0E-03

0.0E+00

0 2000 4000 6000 8000 10000120001400016000

Fig. 1. Predicted CO and NO

x

emissions in the exit ue gases as a function

of the number of reactors used in the simulation (Flame A).

present. It is convenient to retain the original detail of the CFD

grid in these zones. However, large volumes of the system are

less critical from a kinetic point of view, e.g. cold and/or non-

reactive zones. This fact suggests that the detail of the grid can

be locally reduced by clustering and combining several cells

into a single equivalent reactor. Of course, the lumped cell vol-

ume is simply the sum of the volumes of the grouped cells. The

original grid size is thus transformed into a network of several

reactors where the links between the different reactors simply

combine and reect the original ow eld as evaluated by the

CFD code. This allows the total number of equivalent reactors

to be reduced and makes it feasible to handle the mass balance

equations by using detailed kinetic schemes with a large num-

ber of species. The original 10

5

10

6

cells can be conveniently

grouped into 10

3

10

4

equivalent reactors thus maintaining a

more than reasonable description of the ame structure and the

reacting system.

The mesh-coarsening algorithm was designed in order to

prevent possible dangerous situations such as the creation of ge-

ometrical irregularities and/or non-smooth transition between

zones with very different volumes. The interlinking ows are

evaluated on the basis of the convective rates exchanged be-

tween the cells belonging to the different reactors. The mass

diffusion coefcients for the coarse mesh are calculated in

agreement with the original diffusive ow rates. Temperature

and initial compositions in the equivalent reactors are the

volume averaged values of the combined cells. Different clus-

tering levels are sequentially adopted and calculations are iter-

atively performed by increasing the number of cells up to the

nal convergence, i.e. up to the point where a further increase

in the reactor network dimensions makes no signicant differ-

ence to the nal solution. The accuracy and convergence of the

solution together with the effect of the coarsening of the mesh

need to be monitored and these points are analyzed later in this

paper when numerical procedure is discussed. Fig. 1 shows

the typical effect of clustering on NO

x

and CO predictions.

4.2. Average temperature, temperature uctuations and rate

constant evaluations

As already mentioned, the KPP uses the temperature eld

as obtained by the CFD computations. A xed average tem-

perature is assumed in each equivalent reactor and the rates of

all the reactions involved in the kinetic scheme are evaluated.

In turbulent combustion conditions, these reaction rates cannot

simply be calculated as a function of the mean temperature and

composition, mainly due to the highly non-linear dependence

of reaction rates on temperature. Temperature dependence of

rate constants is usually described via the modied Arrhenius

equation:

k(T ) =A T

[

exp

_

E

RT

_

. (1)

Consequently, during turbulent combustions, temperature uc-

tuations in particular have a signicant effect on the average

rates of reactions with high activation energy. This effect is

very important for the reactions involved in NO

x

formation and

needs to be taken into account [18]. The average uid dynamic

temperature T is different from the equivalent average temper-

ature from a kinetic point of view T

k

. In other words, the av-

erage rate value (which accounts for temperature uctuations

over the time) is very different from the reaction rate calculated

at the mean temperature T

k =

_

t

0

k(T (t )) dt

t

= k(T ). (2)

This difference obviously increases for high temperature uctu-

ations and for reactions with high activation energies. To tackle

this problem with reasonable computational efforts, the Taylor

expansion of the reaction rate around T is used in the post-

processing procedure:

k(T ) =k(T ) +

n=1

1

n!

j

n

k

jT

n

T

T

n

(3)

a few mathematical arrangements allow the following to be

deduced:

k =k(T )

_

1 +

[

2

R

2

[R

2

+2ERT

1

([ 1) +E

2

T

2

4R

2

_

T

T

_

2

+

_

=k(T ) C

C

=k(T

k

), (4)

where C

C

is a correction coefcient due to the temperature

uctuations. Because of the high uctuations and slow con-

vergence, the series expansion needs to account for up to the

eighth order terms.

Of course, C

C

value changes for the various reactions due to

the different activation energies.

3490 A. Cuoci et al. / International Journal of Hydrogen Energy 32 (2007) 34863500

T=2000 K

C

o

r

r

e

c

t

i

o

n

C

o

e

f

f

i

c

i

e

n

t

(

C

c

)

T=2000 K

T=1500 K T=1500 K

0 0.2 0.4 0.6

0

5

10

15

E/R=15000

0 0.2 0.4 0.6

0

500

1000

1500

E/R=35000

'

T

0

/ T

'

T

0

/ T

Fig. 2. Correction coefcient of the rate constants versus the intensity of temperature uctuations at average temperatures of 1500 and 2000 K. Continuous

lines refer to series truncated at the eighth order whilst pointed lines are limited to the sixth order: (a) activation energy = 30 000 cal/mol; (b) activation

energy =70 000 cal/mol.

Fig. 2a and b show the values of the correction coefcient

as a function of temperature uctuations, respectively, for two

different activation energies (30 000 and 70 000 cal/mol) at

average temperatures of 1500 and 2000 K, and assuming a

sinusoidal uctuation T

(t ) = T

0

sin(t ). As expected, this co-

efcient is higher at 1500 K and increases with the activation

energy. These gures also show the results obtained with dif-

ferent truncation orders; C

C

coefcient estimation converge

when accounting the rst 34 terms of the series (up to the

eighth order). These results have been proved to be fully

consistent with those obtained through rigorous computation

k(T ) C

C

=

_

t

0

k(T +T

0

sin(t )) dt

t

. (5)

The correction coefcients calculated using this approach also

agree with those predicted by the more accurate but computa-

tionally more expensive [-pdf model [22]. To further clarify the

physical meaning of these corrections, we should point out that

the equivalent average kinetic temperature T

k

becomes 2630 K

instead of the average temperature T = 2000 K, when assum-

ing the higher activation energy and T

0

/T =0.5. Similarly, T

k

would become 2030 K when the average temperature is 1500 K.

Correction coefcients for the reverse reactions are calculated

with the same procedure but only using the parameters of the

reverse reactions.

If not directly available from the CFD simulation, the tem-

perature variance calculation is based on an approximate form

of the variance transport equation obtained assuming equal pro-

duction and dissipation of variance [12,23]

o

2

T

=

C

1

j

t

(T )

2

C

2

j ( c/

k)

, C

1

=2.86, C

2

=2.0. (6)

4.3. Mass balance equations

CFD results are used to dene the overall system by describ-

ing the mass balance equations of all the chemical species in-

volved in the detailed kinetic scheme as well as providing the

initial composition guess.

For all the equivalent reactors, the steady mass balance of

each species (c

i

) accounts for convection, diffusion and chem-

ical reaction terms:

W

p

c

in

p,i

W

p

c

out

p,i

+

N

F

n=1

[

J

p,n,i

S

p,n

]

+V

p

M

i

N

R

j=1

v

ij

r

p,j

=0, i =1, . . . , N

C

,

p =1, . . . , N

P

, (7)

where W

p

is the total convective ow pertaining to the reactor.

The mass diffusion term is the sum of all the contributions

pertaining to the adjacent reactors and is computed in the fol-

lowing form:

J

i

=

j

t

Sc

t

c

i

, (8)

where Sc

t

is the turbulent Schmidt number and j

t

the turbulent

viscosity. Laminar diffusion is neglected because it is usually

overwhelmed by turbulent transport, at least for high Reynolds

numbers. S

n

is the surface between the adjacent reactors. The

reaction term contains the molecular weight M

i

and the alge-

braic sum of all the reaction rates evaluated at the equivalent

kinetic temperature:

r

j

=k

j

(T

k

j

) f (

c ). (9)

The mean reaction term in each computational cell is calcu-

lated according to the EDC model [18] and by referring to the

effective volume V

.

4.4. Numerical method and control of convergence

As already mentioned, the dimension of the overall system,

which is conveniently reduced using the grouping procedure,

becomes N

P

N

S

(N

P

is the total number of lumped reactors)

to ensure that the KPP can handle this overall system.

As an example, Fig. 3 shows a typical Boolean structure of

the whole matrix system for a simple structured 2D grid as well

as the structure of the single block.

A. Cuoci et al. / International Journal of Hydrogen Energy 32 (2007) 34863500 3491

0

500

520

540

560

580

600

500 520 540 560 580 600 620

500

1000

1500

2000

0 500 1000 1500 2000

r

e

a

c

t

o

r

i

n

d

e

x

r

e

a

c

t

o

r

i

n

d

e

x

r

e

a

c

t

o

r

i

n

d

e

x

reactor index reactor index reactor index

0

5

10

15

20

25

30

35

40

45

50

0 5 10 15 20 25 30 35 45 40 50

Fig. 3. Panel a: example of a Boolean structure of the whole matrix system for a simple structured 2D computational mesh. Panel b: zoom of the diagonal

region (square in panel a). Panel c: zoom of the single block structure (square in panel b).

The global Newton or modied Newton methods are not

robust enough to solve the system using CFD results as a rst-

guess. It is therefore convenient to approach a better estimate

of the solution by iteratively solving the sequence of individual

reactors with successive substitutions. Each reactor is solved by

using a local Newton method with the possible use of a false

transient method (time stepping) to improve the initial guess

or to approach the solution.

Only when the residuals of all the equations reach sufciently

low values, can a modied global Newton method be applied to

the whole system. Otherwise the previous procedure is iterated

to further improve the residuals.

The Newton method involves the solution of a linear system

of the Jacobian coefcient matrix. In order to increase the com-

putational efciency, special attention is devoted to the evalu-

ation of the sparse Jacobian coefcients. The derivates of rate

equations are evaluated analytically rather than numerically.

The bottleneck of this very large system comes both in mem-

ory allocation and in CPU time when a Gauss factorization

method is applied to the whole system. Thus, Gauss factoriza-

tion is applied only to the main diagonal blocks, while an iter-

ative method is applied to the other terms. This approach saves

the memory allocation and makes the solution of this overall

system viable.

In this case too, if the global Newton method does not con-

verge, a false transient method is applied to ensure a better

approach to the solution of the whole system.

The global Newton method not only increases efciency but,

more importantly still, ensures the complete convergence to the

solution. In fact, it is necessary to speed up the convergence

procedure, very slow in the case of direct substitutions. More-

over, it has to be clearly underlined that high attention is re-

quired in the convergence check. In fact, in the case of direct

substitution, convergence is generally controlled by the typical

normalized error sum of squares:

err =

Nv

i=1

_

c

(n)

i

c

(n1)

i

c

(n)

i

_

2

, (10)

CFD ResultsFirst guess solution

Local solution in each reactor

Newtons method

OK

No

Time integration

(ODE)

Time integration

(ODE)

Yes

OK

No

Yes

Low residuals in all equations? Yes

Global solution for all reactors

Newtons method

Solution

Low pollutant concentrations(ppm)

Needof very low residuals

No

Fig. 4. Numerical procedure to solve the global system.

where N

V

=N

S

N

P

is the total number of variables c (mass

fractions) and the sufx (n) refers to the iteration. The request

that err has to be less than a xed minimum (c) is a neces-

sary but not sufcient condition. A small err value may just

be the result of convergence difculties rather than the numeri-

cal solution. The KPP complete numerical procedure is shown

schematically in Fig. 4. Additional details regarding the KPP

are reported in [7,24].

5. Kinetic schemes

The reactions adopted for the ED simulation are very

simple and correspond to the complete oxidation of syngas

3492 A. Cuoci et al. / International Journal of Hydrogen Energy 32 (2007) 34863500

(CO + 0.5O

2

CO

2

, H

2

+ 0.5O

2

H

2

O). The kinetic

scheme used in the EDC and SLF simulations, however, is

more accurate and consists of 12 chemical species and 32

chemical reactions, as reported in Table 1 of Note 1 [25].

The steady amelets library was obtained using the FLUENT

package and stored in look-up tables describing the depen-

dence of the amelets on the scalar dissipation rate and the

mixture fraction. A library of 20 different laminar amelets

with different strain rates of up to about 1000 s

1

was used in

the CFD calculations.

This kinetic model can signicantly improve the predictions

of the temperature and compositional elds but it is unable

to characterize the ame in terms of pollutant formation. Fi-

nally, the post-processor is applied with a more detailed kinetic

scheme, which permits the prediction of the nitrogen chem-

istry and NO

x

formation in the ame. As already mentioned,

the detailed schemes of hydrocarbon combustion are usually

large and computationally expensive in terms of their direct

application in the CFD computations, especially when consid-

ering complex geometries and when the focus is on pollutants

formation.

6. CFD simulations and KPP predictions

6.1. Flames A and B

Fig. 5 shows the temperature elds of ames A and B ob-

tained using the EDC model. Panel a shows a comparison with

experimental measurements of temperature along the axis of

symmetry. The comparison is satisfactory for both ames and

shows that the maximum temperature for the larger ame B

is shifted downwards by about 200 mm due to the difference

in the diameter of the nozzles used for the two ames. In fact

by using the nozzle diameter to scale the axial proles of the

two ames, it is possible to obtain very similar temperature

0

Flame A Flame B

2300

1900

1500

1100

700

300

100 200 300 400 500 600 700

Axial Position [mm]

T

e

m

p

e

r

a

t

u

r

e

[

K

]

x

=

0

6

5

0

[

m

m

]

x

/

d

=

0

1

4

0

T [K]

1.97e+03

1.80e+03

1.72e+03

1.63e+03

1.55e+03

1.47e+03

1.38e+03

1.30e+03

1.21e+03

1.13e+03

1.05e+03

9.63e+02

8.79e+02

7.95e+02

7.11e+02

6.27e+02

5.43e+02

4.59e+02

3.75e+02

2.91e+02

1.89e+03

A B A B

Fig. 5. Panel a: temperature proles along the axis of symmetry. Comparison between experimental measurements [9] and numerical calculation. Panel b:

predicted temperature maps for ame A and B in the physical space (left) and using x-axis scaled using nozzle diameter (right).

(right side of Fig. 5b) and also major species concentration

results [9]. It is interesting to note that the scaling by nozzle

diameter does not work for OH and NO which are more heavily

inuenced by the local uid-dynamics and residence times. This

makes them useful for the evaluation of turbulent combustion

models. As a consequence of the similarity between the two

ames the discussion will focus on ame A, and only OH and

NO will be discussed for ame B.

A comparison between experimental and predicted axial ve-

locity proles in radial direction for Flame A at x/d =20, 40

and 60 is shown in Fig. 6. The velocity predictions are satis-

factory, the modication in the above-mentioned kc model re-

sults in improved predictions that more closely match the data

set, but it is still clear that the CFD simulation slightly overes-

timates the jet decay rate.

Fig. 7 shows a comparison between the experimental (Flame

A) and computed proles of temperature and mass fractions of

0

10

20

30

40

50

60

70

0 5 10 15 20 25 30 35 40 45 50

x/d=20

x/d=40

A

x

i

a

l

V

e

l

o

c

i

t

y

[

m

/

s

]

x/d=60

Radial Position [mm]

80

Fig. 6. Mean axial velocity proles in radial direction at x/d = 20, 40 and

x/d =60 for ame A.

A. Cuoci et al. / International Journal of Hydrogen Energy 32 (2007) 34863500 3493

x/d=40

x/d=20

x/d=20

x/d=40

x/d=20

x/d=40

x/d=20

x/d=40

Fig. 7. Temperature and composition proles (Flame A) [9] along the axis and at different distances from the burner surface in radial direction (d is the

internal diameter of the nozzle, x is the axial distance from the nozzle outlet). EDC model: black line, SLF model: gray line, ED model: dashed line.

major species for the three different turbulent combustion mod-

els. The ED model coupled with a simplied kinetic mechanism

gives unsatisfactory predictions, both for the temperature and

compositional elds. A better and satisfactory agreement with

experimental measurements is obtained with the EDC model.

SLF model overestimates the axial temperature prole, espe-

cially in the post-ame zone (x/d >40).

Hewson and Kerstein [26] studied ame A using a RANS

approach and overpredicted the temperature in the ame tail by

50150 K. According to their work there are two possible rea-

sons responsible for temperature overprediction in this ame:

neglect of radiative heat losses and underprediction of the dis-

sipation rate. They estimated that radiation is not expected to

play a major role in this ame, because the time scales for ra-

diative heat losses are long relative to the ame evolution time.

Thermal radiation, which is taken into account in this work us-

ing the discrete ordinates model [12], affects the peak temper-

ature only by about 3040 K.

We performed a sensitivity analysis on the SLF simula-

tions, which conrmed that the predicted temperature prole

is nearly insensitive to the grid and the numerical schemes

or to the kinetic mechanism used to generate the amelet li-

brary, but is mostly affected by the turbulence model used.

In fact, different turbulence models affect the jet penetration

but also the scalar dissipation rate and thus turbulent mixing.

Higher mixing rates noticeably shorten the ame, as already

discussed elsewhere [26]. In fact, better temperature proles

in the ame tail can be obtained adopting SLF with RSM or

the standard kc turbulence models, but the consequence is

the overestimation of the temperature close to the nozzle. A

further discussion on SLF modeling goes beyond the scope of

this work which will focus on the NO

x

chemistry in syngas

ames.

It is evident that any model overestimations of the ame

temperature affect the prediction of pollutant species with

the KPP.

3494 A. Cuoci et al. / International Journal of Hydrogen Energy 32 (2007) 34863500

2.59e-05

2.46e-05

2.33e-05

2.20e-05

2.07e-05

1.94e-05

1.81e-05

1.68e-05

1.55e-05

1.42e-05

1.29e-05

1.16e-05

1.04e-05

9.08e-06

7.76e-06

6.47e-06

5.18e-06

3.88e-06

2.59e-06

1.29e-06

0.00e+00

1.00e-05

9.50e-06

9.00e-06

8.50e-06

8.00e-06

7.50e-06

7.00e-06

6.50e-06

6.00e-06

5.50e-06

5.00e-06

4.50e-06

4.00e-06

3.50e-06

3.00e-06

2.50e-06

2.00e-06

1.50e-06

1.00e-06

5.00e-07

0.00e+00

5.29e-06

5.03e-06

4.76e-06

4.50e-06

4.23e-06

3.97e-06

3.70e-06

3.44e-06

3.17e-06

2.91e-06

2.64e-06

2.38e-06

2.12e-06

1.85e-06

1.59e-06

1.32e-06

1.06e-06

7.93e-07

5.29e-07

2.64e-07

0.00e+00

Fig. 8. Predicted maps of NO

x

mass fractions for Flame A. Panel (a) NO, Panel (b) N

2

O, Panel (c) NO

2

. (a) NO Mass fraction; (b) N

2

O mass fraction;

(c) NO

2

mass fraction.

Moving from these elds obtained with the EDC model for

Flames A and B, the KPP is applied with the detailed kinetic

scheme to predict NO

x

formation in the ame also. The pre-

dicted NO

x

species maps are reported in Fig. 8 for ame A.

The signicant role played by N

2

O in the ame front and for-

mation of NO

2

in the post-ame zone can be observed.

Two main NO

x

-forming reaction paths are relevant in these

syngas ames: thermal NO and the nitrous oxide mechanism

(N

2

O). The NO formation through N

2

O is initiated by the third

order reaction N

2

+O +M=N

2

O +M which is followed by

several N

2

O reactions with O, OH and H radicals, ultimately

leading to the formation of NO and N

2

. The selectivity of this

process is ruled by the local temperature and composition of

the ame. The NO

x

is formed mostly via the N

2

O mecha-

nism and, to a limited extent, through the thermal mechanism

(about 25% for Flame A). The signicant role played by the

N

2

O mechanism in syngas combustion is a consequence of the

signicantly enhanced production of O radicals [27].

The thermal mechanism is initiated and controlled by the so-

called Zeldovich mechanism through O+N

2

=NO+N, which

is followed by N +O

2

=NO +O and N +OH =NO +H.

Fig. 9 shows a comparison of NO measurements and predic-

tions along the axis of the ame and the effect of temperature

uctuations on NO formation. The effect of temperature uc-

tuations is relevant especially for ame B where the thermal

mechanism accounts for about half of the NO formed.

The agreement on these absolute values is satisfactory, even

though there are some discrepancies. The shape of the radial NO

prole in ame is correctly reproduced at the various distances

from the burner surface and is in very good agreement with

measurement results at x/d >30. NO concentration is, how-

ever, overestimated close to the nozzle (x/d <30) as shown in

Fig. 10 which compares NO

x

instantaneous measurements and

predictions at different axial locations. The measurements of

Fig. 10 are single-shot NO and OH measurements [9] and are

shown in scatter plot as a function of the mixture fraction at dif-

ferent axial locations of Flame A. The mixture fraction is calcu-

lated here from the local composition using the Bilger formula

[28]. NO predictions, obtained using the KPP, are compared

with the scatter plot measurements of NO using a continuous

line. It is quite evident that the predicted NO mass fraction is in

good agreement with the average NO at high x/d while close

to the nozzle NO tends to be overestimated. It is interesting to

note that the predicted NO prole obtained when suppressing

the effect of temperature uctuations (C

C

=1, dashed line) lies

at the lower boundary of the scatter plot.

Panel b shows the comparison between single-shot OH mea-

surements [9] and predictions obtained directly in the CFD

A. Cuoci et al. / International Journal of Hydrogen Energy 32 (2007) 34863500 3495

0 100

Flame B

2.46e-05

2.33e-05

2.20e-05

2.07e-05

1.94e-05

1.81e-05

1.68e-05

1.55e-05

1.42e-05

1.29e-05

1.16e-05

1.04e-05

9.06e-06

7.76e-06

6.47e-06

5.18e-06

3.88e-06

2.59e-06

1.29e-06

0.00e+00

2.59e-05

NO [m.f.] 5.00E-05

4.00E-05

3.00E-05

2.00E-05

1.00E-05

0.00E+00

N

O

M

a

s

s

F

r

a

c

t

i

o

n

Flame A

Axial Position [mm]

200 300 400 500 600 700

Fig. 9. Panel a: NO mass fraction proles along the centerline for Flame A (continuous line and symbols) and Flame B (dashed line and open symbols).

Gray lines indicate the prediction of NO obtained without the proper correction for temperature uctuations. Panel b: map of predicted NO (mass fraction)

for Flame A. The map on the right side is obtained neglecting the effect of temperature uctuations.

3.00 E-05 6.00 E-03

5.00 E-03

4.00 E-03

3.00 E-03

2.00 E-03

1.00 E-03

0.00 E+00

6.00 E-05

5.00 E-05

4.00 E-05

3.00 E-05

2.00 E-05

1.00 E-05

0.00 E+00

2.50 E-05

2.00 E-05

1.50 E-05

1.00 E-05

5.00 E-06

0.00 E-00

0

0 0.05 0.1 0.15 0.2 0.25 0.3 0.35 0.4 0.45 0.5

0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8

x/d=20 x/d=20

x/d=50

x/d=50

0.9 1

N

O

M

a

s

s

F

r

a

c

t

i

o

n

N

O

M

a

s

s

F

r

a

c

t

i

o

n

N

O

M

a

s

s

F

r

a

c

t

i

o

n

O

H

M

a

s

s

F

r

a

c

t

i

o

n

Mixture fraction

Mixture fraction

0 0.05 0.1 0.15 0.2 0.25 0.3 0.35 0.4 0.45 0.5

Mixture fraction

0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1

Mixture fraction

5.00 E-03

4.00 E-03

3.00 E-03

2.00 E-03

1.00 E-03

0.00 E+00

Fig. 10. NO and OH mass fraction at different distances from the nozzle for Flame A. Comparison between single shot measurements (symbols) [9] and

average model results (lines). Panel a: continuous lines are the result of the KPP, dashed lines show the effect of neglecting temperature uctuations on NO

predictions. Panel b: OH radicals calculated using the EDC model in FLUENT (dotted line) and the KPP (continuous line).

3496 A. Cuoci et al. / International Journal of Hydrogen Energy 32 (2007) 34863500

8.00E-05 5.00E-03

4.50E-03

4.00E-03

3.50E-03

3.00E-03

2.50E-03

2.00E-03

1.50E-03

1.00E-03

5.00E-04

0.00E+00

7.00E-05

6.00E-05

5.00E-05

4.00E-05

3.00E-05

2.00E-05

1.00E-05

0.00E+00

0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9

x/d=40

1

N

O

M

a

s

s

F

r

a

c

t

i

o

n

O

H

M

a

s

s

F

r

a

c

t

i

o

n

Mixture fraction Mixture fraction

0 0.1 0.2 0.3 0.4 0.5 0.6

x/d=40

Fig. 11. NO and OH mass fraction for Flame B. Comparison between single shot measurements (symbols) [9] and average model results (lines). Panel a:

continuous line is the result of the KPP, dashed line shows the effect of neglecting temperature uctuations on NO predictions. Panel b: OH radicals calculated

using the EDC model in FLUENT (dotted line) and the KPP (continuous line).

calculation (with the EDC turbulent combustion model) (dot-

ted line) and using the KPP (continuous line). The agreement

between measurements and model predictions is satisfactory.

The difference between the two models (KPP and EDC) is due

to the correction coefcients (C

C

) which are introduced in the

KPP to account for the effect of temperature uctuations. It is

quite evident that the effect is less relevant than in the case of

NO shown in Panel a, as a consequence of the lower apparent

activation energy of OH radicals formation process.

The same results are found for Flame B where the uctu-

ations of temperature are more intense and the NO

x

thermal

mechanism plays a signicant role. As a result, the temperature

uctuations have a greater impact on NO

x

emissions, as shown

in Fig. 11. For the same reason, the effect of the temperature

uctuations on OH radicals is also more evident in Flame B as

shown in Panel b.

As reported by Barlow et al. [29], a realistic target for the

agreement between NO

x

measurements and predictions is

15%, due in part to uncertainties regarding measurements,

boundary conditions and model assumptions. Measurements

were not taken very close to the nozzle because of considera-

tions of spatial resolution, and better resolution is expected for

larger x/d ratios, especially for the smaller ame.

6.2. Flame C

This ame too was simulated by using the three different

models for the description of turbulent combustion, and a com-

parison of CFD predictions with experimental measurements

of the axial velocity prole is reported in Fig. 12.

Fig. 13 compares the predicted and measured radial proles

of temperature, H

2

O, CO

2

and CO, in greater detail. These data

refer to the ame without ammonia; note that the velocity, tem-

perature and composition proles of the main species are not

affected by the small added amounts of ammonia and methane.

Fig. 12. Mean velocity axial velocity prole along the centerline for the ame

with 0.80% of added ammonia.

The thermal eld is properly predicted by the EDC and SLF

models at different axial locations as shown in Fig. 13 while

the ED model gives unsatisfactory agreement at high distances

from the burner surface. Comparisons between experimental

and predicted values for main species are slightly less satisfac-

tory than in the previous ame. The CO

2

mole fraction proles

tend to be overestimated by the EDC and SLF models. The

ED model, which makes use of a simplied kinetics, does not

represent the CO/CO

2

conversion correctly. CO, on the other

hand, is generally underestimated at distances of more than 20

diameters from the fuel inlet.

As with the previous ame, the KPP was applied by using

the EDC simulation results, and the NO and NO

2

mass fraction

maps are reported in Fig. 14 together with the temperature eld

used to derive these predictions.

Fig. 15a compares the predicted and experimental peak val-

ues of NO (corresponding to the axial location x/d =100), for

A. Cuoci et al. / International Journal of Hydrogen Energy 32 (2007) 34863500 3497

x/d=50

0 1 2 3 4 6 7 8

ED

SLF

x/d=50 x/d=10

x/d=50 x/d=10

0 5 10 15 20 25 30 35

0 5 10 15 20 25 30 35

0 5 10 15 20 25 30 35

0 5 10 15 20 25 30 35

x/d=50 x/d=10

T

e

m

p

e

r

a

t

u

r

e

[

K

]

1.80E+03

1.60E+03

1.40E+03

1.20E+03

1.00E+03

8.00E+02

6.00E+02

4.00E+02

2.00E+02

5

Radial position [mm]

0 1 2 3 4 6 7 8 5

Radial position [mm]

Radial position [mm]

Radial position [mm]

0 1 2 3 4 6 7 8 5

Radial position [mm] Radial position [mm]

0 1 2 3 4 6 7 8 5

Radial position [mm]

2.00E+03

1.80E+03

1.60E+03

1.40E+03

T

e

m

p

e

r

a

t

u

r

e

[

K

]

1.20E+03

1.00E+03

8.00E+02

6.00E+02

4.00E+02

2.00E+02

Radial position[mm]

C

O

2

m

a

s

s

f

r

a

c

t

i

o

n

1.40E-01

1.20E-01

1.00E-01

8.00E-02

6.00E-02

4.00E-02

2.00E-02

0.00E+00

C

O

2

m

a

s

s

f

r

a

c

t

i

o

n

1.40E-01

1.20E-01

1.00E-01

8.00E-02

6.00E-02

4.00E-02

2.00E-02

0.00E+00

H

2

O

m

a

s

s

f

r

a

c

t

i

o

n

1.60E-01

1.40E-01

1.20E-01

1.00E-01

8.00E-02

6.00E-02

4.00E-02

2.00E-02

0.00E+00

1.20E-01

1.00E-01

8.00E-02

6.00E-02

4.00E-02

2.00E-02

0.00E+00

H

2

O

m

a

s

s

f

r

a

c

t

i

o

n

4.00E-01

3.50E-01

C

O

m

a

s

s

f

r

a

c

t

i

o

n

3.00E-01

2.50E-01

2.00E-01

1.50E-01

1.00E-01

5.00E-02

0.00E+00

7.00E-02

6.00E-02

5.00E-02

C

O

m

a

s

s

f

r

a

c

t

i

o

n

4.00E-02

3.00E-02

2.00E-02

1.00E-02

0.00E+00

x/d=10

exp

EDC

Fig. 13. Temperature and composition proles (in terms of mass fractions) along the axis and at different distances from the burner surface in radial direction

(d is the internal diameter of the nozzle, x is the axial distance from the nozzle outlet) doped with 0.80% (volume) of NH

3

. EDC model: black line, SLF

model: gray line, ED model: dashed line.

3498 A. Cuoci et al. / International Journal of Hydrogen Energy 32 (2007) 34863500

3.18e-03

3.05e-03

2.96e-03

2.86e-03

2.76e-03

2.67e-03

2.57e-03

2.48e-03

2.38e-03

2.29e-03

2.19e-03

2.10e-03

2.00e-03

1.91e-03

1.81e-03

1.72e-03

1.62e-03

1.53e-03

1.43e-03

1.33e-03

1.24e-03

1.14e-03

1.05e-03

9.53e-04

8.58e-04

7.63e-04

6.67e-04

5.72e-04

4.77e-04

3.81e-04

2.86e-04

1.91e-04

9.53e-05

0.00e-00

4.95e-05

4.75e-05

4.60e-05

4.45e-05

4.30e-05

4.16e-05

4.01e-05

3.86e-05

3.71e-05

3.56e-05

3.41e-05

3.27e-05

3.12e-05

2.97e-05

2.82e-05

2.67e-05

2.52e-05

2.38e-05

2.23e-05

2.08e-05

1.93e-05

1.78e-05

1.63e-05

1.48e-05

1.34e-05

1.19e-05

1.04e-05

8.91e-06

7.42e-06

5.94e-06

4.45e-06

2.97e-06

1.48e-06

0.00e+00

1.96e+03

1.89e+03

1.83e+03

1.76e+03

1.69e+03

1.63e+03

1.56e+03

1.49e+03

1.43e+03

1.36e+03

1.29e+03

1.23e+03

1.16e+03

1.10e+03

1.03e+03

9.63e+02

8.97e+02

8.30e+02

7.64e+02

6.98e+02

6.32e+02

5.65e+02

4.99e+02

4.33e+02

3.66e+02

3.00e+02

Fig. 14. Temperature and NO

x

mass fraction elds with 0.80% of total amount of added NH

3

. (a) NO mass fraction; (b) NO

2

mass fraction; (c) Temperature (K).

N

Experimenal

Simulation

NO - Experimenal

NO - Simulation

NOx - Experimental

NOx - Simulation

N

O

[

p

p

m

b

y

v

o

l

u

m

e

d

r

y

]

150

140

130

120

110

100

90

80

70

0 0.5 1 1.5 2

2

Y

i

e

l

d

[

m

o

l

e

s

N

O

/

m

o

l

e

s

N

H

3

]

0.35

0.3

0.25

0.2

0.15

0.1

0.05

0

0 0.5 1 1.5

Total amount of added NH

3

[%]

Total amount of added NH

3

[%]

Fig. 15. Panel a: comparison of measured [11] and predicted peak axial values of NO at x/d = 100. Panel b: total yield of NO and NO

x

formation at

x/d =100 as a function of added NH

3

.

various amounts of added NH

3

[11]. The agreement is very sat-

isfactory, even though the predicted results tend to slightly un-

derestimate NO formation with larger amounts of added NH

3

.

This agreement is quite clearly conrmed by the comparisons

reported in Fig. 15b in which total NO (and NO

x

=NO+NO

2

)

formation is related to the NH

3

feed. It is clear that the pre-

dicted results are very close to the experimental measurements

and therefore not only is the adopted kinetic scheme capable

A. Cuoci et al. / International Journal of Hydrogen Energy 32 (2007) 34863500 3499

of correctly describing NO

x

formation and NH

3

consumption,

but the CFD simulation of the ame was properly grasped. The

difference between NO

x

and NO is mainly due to the succes-

sive formation of NO

2

when the temperature is decreasing.

7. Conclusions

The detailed kinetic scheme of oxidation and combustion of

syngas, already discussed and validated in the previous note of

this paper [25], is here successfully applied to model turbulent

diffusion ames and to predict NO

x

formation mechanisms.

Detailed kinetic schemes are usually too large and computa-

tionally expensive for their direct application in the CFD code,

especially in the case of large 3D grids. For this reason three

different ames have been here analyzed with a new and effec-

tive numerical tool: the kinetic post-processor (KPP). Pollutant

species only marginally affect the main structure of the ame

(i.e. temperature and ow eld). Thus, the CFD results obtained

with simpler kinetics are post-processed by using large detailed

kinetic schemes, able to accurately predict also the formation of

different pollutants, such as NO

x

, CO, PAH and soot. A global

solution method is discussed and applied in order to overcome

the difculties and uncertainties in the convergence attainment.

The successful prediction of ame structures and NO

x

for-

mation in these ames not only contributes to a further val-

idation of the kinetic scheme but also supports the proposed

approach for the KPP. The KPP code already is a very useful

tool for the optimal design of new burners with a particular at-

tention to pollutants formation. Prediction of soot formation in

turbulent diffusion ames will be the natural extension and ap-

plication of this tool. A good prediction of the ame structures

is obviously a necessary condition for the correct application

of the KPP. In fact, the reliability of the KPP results in terms

of pollutant predictions is strongly dependent on the complete-

ness and consistency of the original CFD simulation.

Acknowledgments

The authors acknowledge the nancial support of Technip

BV and of ENEA (FISR project).

Appendix A.

A.1. Eddy dissipation model

The idea behind this model is that chemistry does not play

any explicit role while turbulence controls the reaction rate. In

fact most fuels are fast burning, and the overall reaction rate is

controlled by turbulent mixing. In non-premixed ames, turbu-

lence slowly convects/mixes fuel and oxidizer into the reaction

zones where they burn quickly. In such cases, the combustion

is mixing-limited, and the complex and often unknown, chem-

ical kinetic rates can be safely ignored. For the simple reaction

F +qO (1 +q)P, the fuel burning rate is estimated from

mean mass fractions of fuel c

F

, oxidizer c

O

and products c

P

,

and from a turbulent mixing time t

mix

. If the c turbulence

model is adopted for turbulence modeling, the mixing time is

inversely proportional to the specic turbulent dissipation rate

c/ and the burning rate is

R

F

=Aj

1

t

mix

min

_

c

F

,

c

O

q

, B

c

P

1 +q

_

=Aj

c

min

_

c

F

,

c

O

q

, B

c

P

1 +q

_

, (11)

where A and B are two model constants. In this equation the

reaction rate is limited by the decient mean species. This is

acceptable if the reactions are very fast compared to the turbu-

lent time scales. Generally speaking, this model is too simple

to correctly predict the thermal and compositional elds for

turbulent non-premixed ames, but can be useful as the rst-

guess solution for the application of different and more detailed

combustion models.

A.2. Eddy dissipation concept model

In a turbulent environment, combustion takes place where

there is a molecular mixing, i.e. at small turbulence scales. Ac-

cording to the EDC model, the chemical reactions occur only

in small scale micro-mixed turbulent structures known as ne

structures. These ne structures are treated as a perfectly stirred

reactors (PSR) with a residence time t

.

Their volume fraction

z

is a function of turbulent properties;

the reactions proceed in the ne structures, according to a de-

tailed kinetic scheme, for a time equal to a residence time t

=0.41

_

v

c

_

1/2

,

z

=2.13

_

vc

2

_

1/4

, V

=

z

V. (12)

Based on the mass transfer between the ne structures and their

surroundings, the mean reaction term becomes

R

i

=

j

2

z

t

(1

3

z

)

(c

i

c

0

i

), (13)

where j is the density and v the laminar kinematic viscosity.

The basic assumption is that chemical reactions are quenched if

the characteristic chemical times for limiting species are longer

than t

.

The EDC model can incorporate detailed chemical mecha-

nisms into turbulent reacting ows and can be used when the

assumption of fast chemistry is invalid. However, typical mech-

anisms are invariably stiff and their numerical integration is

computationally costly.

A.3. Steady laminar amelets model

The basic assumption is that instantaneous thermo-chemical

state of the uid is related to a conserved scalar quantity known

as the mixture fraction. In this way the species transport equa-

tions can be reduced to a transport equation for the mixture

fraction and one for its variance

2

:

j

jt

(j) +

j

jx

i

(jU

i

) =

j

jx

i

_

j

t

Sc

t

j

jx

i

_

, (14)

3500 A. Cuoci et al. / International Journal of Hydrogen Energy 32 (2007) 34863500

j

jt

_

j

2

_

+

j

jx

i

(jU

i

2

)

=

j

jx

i

_

j

t

Sc

t

j

2

jx

i

_

+2

j

t

Sc

t

_

j

2

jx

i

_

2

C

[

j

c

2

. (15)

The constant C

[

appearing in the dissipation term can be de-

rived by turbulent spectral analysis and is usually set at 2. If

the system is not adiabatic, the enthalpy balance equation must

be solved

j

jt

(jH) +

j

jx

i

(jU

i

H) =

j

jx

i

_

k

t

Cp

jH

jx

i

_

+S

H

, (16)

where k

t

and Cp are thermal conductivity and specic heat of

the mixture, and S

H

is a generic source term which accounts

for the non-adiabatic behavior of the system.

The temperature and thermo-chemical variables are extracted

from a amelets library, in which the temperature and compo-

sition corresponding to each value of mean mixture fraction ,

mixture fraction variance

2

and enthalpy H are stored. The

average value of the generic scalar stored in the library is

evaluated by the following integral:

=

_

1

0

f

() (, H) d, (17)

where f

function (PDF) and (, H) is the relationship that links mix-

ture fraction and enthalpy to the scalar . In general a [-PDF

is employed. The function (, H), which takes into account

the treatment of complex chemistry, can be modeled following

different approach. In the case of the SLF model the turbulent

ame is considered as an ensemble of discrete, steady laminar

ames, called amelets. The individual amelets are assumed

to have the same structure as laminar ames in simple cong-

urations.

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