Journal of Applied Fluid Mechanics , Vol. 9, No. 2, pp. 669-682, 2016.

Available online at www.jafmonline.net, ISSN 1735-3572, EISSN 1735-3645.

DOI: 10.18869/acadpub.jafm.68.225.24104

RANS Simulation of Turbulent Diffusive Combustion

using Open Foam
L. F. Gutiérrez1,2† , José P. Tamagno1 and Sergio A. Elaskar1,2
1 Departamento de Aeronáutica, Universidad Nacional de Córdoba, Crdoba, 5000, Argentina
2 Consejo Nacional de Investigaciones Cientı́ficas y Técnicas -CONICET, Argentina

† Corresponding Author Email: lfgmarcantoni@gmail.com

(Received Octobr 16, 2014; accepted February 24, 2015)

A BSTRACT
Schemes to write the flow equations in discreet form, solution solvers, pre and post data processing
utilities provided by OpenFoam libraries, are used to build a finite volume executable for simulating a
low speed, turbulent and rate controlled diffusive CH4 -Air combustion. Unsteady Favre’s averaged
turbulent conservation equations (total mass, momentum, energy and species mass fractions), are
used to describe the combustion gas dynamics, and to handle turbulence a modified k-ε model is
applied. Several global kinetic mechanisms, one step, two and four steps have been considered to
describe the oxidation process of CH4 in a free jet type flame. The interaction between chemistry
and turbulence, is modeled according to the partially stirred reactor (PaSR) concept. To improve
convergence and accuracy in solving low speed fluid dynamic equations, a pressure implicit with
splitting of operators (PISO) technique extended to cover high temperature flows, is utilized. The
exponential dependence of the chemical kinetics from temperature, makes stiffs the ODE’s needed
to determine source average values with which the species conservation equations are solved. To
deal with the stiffness issue, OpenFoam provides numerical schemes that guaranties the stability
of the computation. Comparisons between results of numerical simulations and experimental data
obtained with the benchmark known as flame “D”, are presented.

Keywords: Numerical simulation; Turbulent diffusive combustion; Global reaction; Flame D.

N OMENCLATURE
A0 pre-exponential factor ∆t time step
D̄k mean species molecular diffusion coefficient ε turbulent kinetic energy dissipation
hs sensible enthalpy κ volume reactive fraction
k turbulent kinetic energy λ thermal conductivity coefficient
p pressure µ molecular viscosity coefficient
Prl Prandtl number µt turbulent viscosity coefficient
RR reaction rate µe f f efective viscosity coefficient
T temperature ρ density
Ta activation temperature τi j viscous stress tensor
r pilot inlet radius τch chemical time
u velocity τmix mixing time
Vk diffusion velocity of specie k ω̇k production/consumption rate of specie k
Yk mass fraction of specie k ω̇T heat released by combustion
Wk molecular weight of specie k e Favre averaged quantity
Vp control volume ¯ Reynolds averaged quantity

1. I NTRODUCTION big toolbox that provides libraries and applica-

tions to meet nearly all tasks involved on main
openFoam (Open Field Operation and Manipu-
steps of finite volume CFD simulations. Is-
lation Weller et al. (1998)), can be seen like a
lam et al. (2009), Singh et al. (2011), Filho
L. F. Gutiérrez et al. / JAFM, Vol. 9, No. 2, pp. 669-682, 2016.

et al. (2011), have show the utilization of included in the OpenFoam solvers library, has
OpenFoam to treat incompressible aerodynamic been selected.
problems. Turbo machinery applications have
The flame D develops in a low speed envi-
been reported by Beaudoin and Jasak (2008),
ronment, however due to strong temperature
Mangani (2008), Muntean et al. (2009) and
changes associated with chemical heat release
Benajes et al. (2014). Diesel engine combus-
(300 ≤ T < 2500 K), compressible effects arise.
tion modeling, including spray simulation are
When the Mach number goes to zero, the com-
presented by Nordin (2001), Kärrholm et al.
pressible governing equations should in a con-
(2008) and Novella et al. (2011). Marzouk and
tinuous sense, approach their incompressible
Huckaby (2010), have made studies of chemical
counterpart and density tends to become inde-
kinetics models related to syngas burning.
pendent of pressure. Then, the continuity equa-
Here are presented results for the piloted free tion is no suitable to compute the density as
jet flame D, a benchmark case carefully stud- a dependent variable wherein the pressure is
ied experimentally in the Combustion Research evaluated from it via an equation of state. To
Facility of Sandia National Laboratories (USA). handle these issues, methods based on solving
The available experimental data covers the pe- a new transport equation for pressure is for-
riod 1998-2007 Barlow and Frank (1998), Bar- mulated. Here the pressure-velocity coupling
low and Frank (2007). Nooren et al. (2000) solution method known as PISO (for pressure
made contributions on subjects related to turbu- implicit with splitting of operators) applicable
lence effects in CH4 -air jet flames and on mea- to compressible flow is employed (Issa (1986),
surements techniques. Temperature and species Benajes et al. (2014)). Further details about
mass fractions measurements have been con- the PISO method are given in the section where
ducted using Raman-Rayleigh scattering tech- fundamental aspects of numerical techniques
niques. It prevents possible inconsistencies are treated.
in comparing Favre averaged predictions with
All openFoam codes are built for a three di-
Reynolds averaged measurements. In addition,
mensional (3D) space and all meshes have to
the flame D has a small probability of local ex-
be defined in a 3D manner. However, the
tinction Barlow and Frank (2007), becoming
shape of the computational domain in which
suitable for comparisons with models not in-
the simulations are carried out is axial symmet-
cluding a flame extinction criteria.
ric. In OpenFoam, an axial symmetric wedge
When finite rate chemistry processes are con- shaped geometry can be generated by defin-
sidered, a decision has to be made about ki- ing first a 3D mesh, and thereafter specify-
netic mechanisms to be used, since it could ing front and back sides of the axial symmet-
have a great impact on computing times. In ric domain as wedge patches where appropri-
line with the main purpose of this work, gain- ate boundary conditions are applied. Details
ing experience on the use of openFoam to build for generating axial symmetric wedge shaped
executable solvers and testing its usefulness to geometries using blockMesh (utility for gen-
study turbulent diffusive combustion, simplified erating simple meshes with blocks of hexahe-
reaction mechanisms for the oxidation of CH4 dral cells) and employing wedge patch from
fuel have been examined. The types of mech- libfiniteVolume library can be found on the
anisms studied include one reaction step Bui- openFoam user guide OpenCFD (2009)1 .
Pham (1992), two reaction steps (Westbrook
It is assumed that the Navier-Stokes equations
and Dryer (1981)), with Andersen et al. (2009)
are to a multi-species reacting gas also appli-
rates, and the Wang et al. (2012) modifica-
cable, and that conservation equations (continu-
tion adding a H2 oxidation reaction, and four
ity, momentum, species and energy) in RANS
reaction steps proposed by Jones and Lindst-
simulations can be written in terms of mass
edt (1988) where reverse parameters used in CO
weighted Favre averages Favre (1969). With
and H2 oxidation’s, are now calculated using
this formalism, the averaged balance equations
equilibrium constants Wang et al. (2012). Two
become Poinsot and Veynante (2005):
and four steps mechanisms were programed for
use with openFoam. In each cell of the compu- Global mass
tational domain and for every flow time step, the
calculation of each species source term requires ∂ρ̄ ∂
+ (ρ̄ uei ) = 0 (1)
the integration of ordinary differential equations ∂t ∂xi
(ODE’s). However, these ODE’s are stiff and 1 The wedge patches technique has been successfully ap-
to guaranty stability the semi implicit numerical plied in computing supersonic-hypersonic flows around ax-
method of Bader and Deuflhard (1983) (SIBS) isymmetric blunt bodies Gutiérrez et al. (2012)

670
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Momentum 2.2 Species (ug

”Y ” ) and Enthalpy (u” h” ) Tur-
i k i s
∂ ∂ ∂ p̃ bulent and Laminar Fluxes
(ρ̄e
u j) + ui uej ) +
(ρ̄e = (2)
∂t ∂xi ∂x j Species laminar diffusion fluxes can be modeled
∂ ( ) as
τi, j − ρ̄ ug
” u”
∂xi i j
∂Yek
Chemical species (for k = 1, N) ρ̄Vk,iYk ≈ −ρ̄D (7)
∂xi
∂ ( e) ∂ ( )
ρ Yk + ρ̄ ueiYek = (3) on conditions that molecular diffusion follows
∂t ∂xi
( ) the Fick’s law and the molecular diffusivity of
∂
− Vk,iYk + ρ̄ ug
”Y ” + ω̇
k
species Dk are assumed equals (Dk = D). If in
∂xi i k
addition, the transport due to molecular diffu-
Energy equation in terms of the mixture sen- sion of species is assumed comparable to the
sible enthalpy rate of transport due to viscous effects, then
ρ̄D ≡ µl , Chung (2006). The mixture dynamic
∂( e) ∂( e) Dp molecular viscosity is now denoted by µl .
ρ̄hs + ui hs = ω̇T +
ρ̄e
∂t ∂t ( )Dt If species turbulent diffusion fluxes are also
∂ ∂T
+ λ − ρ̄ ug” h” (4) closed using a gradient approach (Kuo (2005),
∂xi ∂xi i s
Chung (2006), Lilleberg et al. (2013)), and
( ) turbulent diffusion transport is again assumed
∂ui ∂ N
+ τi, j − ρ ∑ Vk,iYk hs,k comparable to the rate of transport due to tur-
∂x j ∂xi k=1 bulent viscous effects Bird et al. (2007) then

e
where ”Y ” ≈ −µ ∂Yk
ρ̄ ug (8)
t
i k
∂xi
Dp ∂ p̄ ∂ p̄
= + uei (5) where µt is the turbulent viscosity. By adding
Dt ∂t ∂xi
both laminar and turbulent diffusion fluxes, the
Note that these equations are formally identical corresponding terms in the species conservation
to the classic Reynolds averaged equations for equation (Eq. 3) can be written
constant density flows.
∂ ( )
ρ̄Vk,iYk + ρ̄ ug
”Y ” ≈ (9)
2. U NCLOSED TERMS IN FAVRE AV- ∂xi i k
ERAGED BALANCE EQUATIONS

In what follows, closures for the unknown quan- ∂Yek ∂Yek

− (µl + µt ) = −µe f f
tities found in Eq. 1 to Eq. 5 are proposed. ∂xi ∂xi
where µe f f is an averaged dynamic viscosity of
2.1 Reynolds Stresses (ug
” u” )
i j the reaction mixture.
The laminar heat diffusion expressed by Fourier
Following the assumption proposed by Boussi-
law can be written as
nesq Wilcox (1998), modeling of turbulent
Reynolds stresses require the prior assesment ∂T ∂Te λ̄ ∂hes µ ∂hes
of the turbulence dynamic viscosity µt . A two λ ≈ λ̄ ≈ = (10)
∂xi ∂xi C p ∂xi Prl ∂xi
equations turbulence model Jones and Launder
(1972), Nordin (2001), Kärrholm (2008) that
will provide values for the flow turbulent kinetic where λ̄ denotes a local mean molecular thermal
energy ek and for its dissipation eε is used to esti- diffusivity and C p = ∑Nk YkC p.k (T ) a local mean
mate the turbulent viscosity as specific heat. C p.k (T ) and hs,k (T ) are computed
using JANAF Tables Stull and Prophet (1971).
The unclosed term ρ̄ ug ” h” is by analogy with the
ke2 i s
µt = Cµ ρ̄ (6) laminar case modeled as:
eε
µt ∂hes
where Cµ (usually given the value 0.09), is one ρ̄ ug
” h” = − (11)
of the many cofficients needed to close the two
i s
Prt ∂xi
equations turbulence model. These two equa-
∂ui
tions are PDE’s that must be solved with the Viscous heating, τi, j ∂x j
(Eq. 4), are neglected in
conservation equations simultaneously. the energy equation.

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3. T URBULENCE - CHEMISTRY INTER - 4. R EACTION MECHANISMS FOR

ACTION MODEL THE OXIDATION OF METHANE IN
FLAMES
The turbulence-chemistry interaction is mod-
eled based on the partially stirred reactor Four simplified reaction mechanisms for the ox-
(PaSR) approach where each computational cell idation of CH4 to be evaluated for a well docu-
is divided into two zones: a reacting zone, mod- mented piloted flame “D”, are proposed.
eled as a perfectly stirred reactor (PSR) and a
non reacting zone. A volume reactive fraction κ The Bui Pham one step mechanism (BP)
function of the computational time step ∆t and A single forward global reaction applicable to
time scales related with chemical (τch ) and mix- the methane oxidation process is considered
ing (τmix ) processes, has been proposed Mar- Bui-Pham (1992):
zouk and Huckaby (2010):
{R1} CH4 + 2O2 ⇒ CO2 + 2H2 O (17)
△t + τch
κ= (12)
△t + τch + τmix
The one step reaction is often a convenient way
of approximating the effects of the many reac-
Note that if τch → ∞; κ → 1, and if τmix → ∞; tions which actually occur. The rate expression
κ → 0. of the single reaction is expressed in terms of
The τmix time is computed according to the Arrhenius law and therefore written as
( )
√ β Ea
µe f f RR1 = A T exp − [Fuel]a [Oxidizer]b
τmix = Cmix (13) Ru T
ρ̄eε (18)
( )
Ea
The value given to constant Cmix is taken as 0.3 = A T β exp − [CH4 ]a [O2 ]b
Ru T
Nordin (2001).
Conversion rates of fuel, or oxygen are used A is the pre-exponential factor, β the tempera-
to define the characteristic chemical time τch ture exponent, Ea the activation energy, Ru the
through the expression universal gas constant. The ratio Ea /Ru is called
the activation temperature. Observe that the ex-
( ) ponent a and b may not be stoichiometric val-
1 ė Fuel −ω
−ω ė O2 ues.
= max , (14)
τch ρ̄ ρ̄
The Westbrook and Dryer two steps mecha-
nism (WD)
The rate of change of the mean species mass
The reaction mechanism for Westbrook and
concentrations ω̇k can then, be calculated by
Dryer (1981) model are:
M ( )
dCk {R2} CH4 + 1.5O2 ⇒ CO + 2H2 O
ω̇k = κWk ∑ (15) (19)
i=1 dt i

{R3} CO + 0.5O2 ⇔ CO2 (20)

being M the number of reactions,
( W )k the molec-
dCk
ular weight of species k and dt the rate of
i To account at least in part for the effects of in-
formation of species Ck from reaction i. Eq. 14
complete conversion to CO2 and H2 O, and to
computes de average source term for the species
include qualitatively the sequential nature of the
k conservation equation.
process of hydrocarbon oxidation, Westbrook
The total heat ω̇T released by the combustion is and Dryer (1981) develop a two steps reaction
computed according to mechanism, being the last step a reversible ox-
idation of CO to CO2 . The rate constants for
N {R2} and {R3} originated from their studies for
ω̇T = ∑ ω̇k △h0f ,k (16) CH4 and CO oxidation reactions in a turbulent
k=1 reactor. However, the original rate coefficients
for the {R3} reaction, were modified to secure
being N the number of species, ∆h0f ,k the forma- an approach to equilibrium values for CO and
tion enthalpy of species k. CO2 Andersen et al. (2009).

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The modified mechanism of Westbrook and

Dryer (WDM)
The initial volume fraction of CO2 influence the P
process of CO oxidation, but the presence of d Sf
H2 O acting as a sort of third body can also affect df N

the CO oxidation. Wang et al. (2012), modified N

the Westbrook and Dryer two steps mechanism
by adding a H2 oxidation rate expressed by the
additional reaction:

{R4} H2 + 0.5O2 ⇔ H2 O (21)

Fig. 1. Finite volume discretization.

The Jones and Lindstedt four steps mecha-

nism (JL) The discretization of spatial convection term,
diffusion term and source terms, can be split
{R5} CH4 + 0.5O2 ⇒ CO + 2H2 (22) into two parts: the transformation of surface on
volume integrals into discrete sums, and expres-
{R6} CH4 + H2 O ⇒ CO + 3H2 (23) sion that give the face values of the variables as
a functions of cells values. If also it is assumed
{R7} CO + H2 O ⇔ CO2 + H2 (24) that the control volumes do not change in time,
E. 26. can be written Jasak (1996)
{R4} H2 + 0.5O2 ⇔ H2 O (25)
∫ t+∆t
[ ]
d ( )
Jones and Lindstedt (1988), developed this four (ρϕ)P + ∑ Fϕ f − ∑ ρΓϕ f S · (∇ϕ) f dt
steps mechanism applicable to non premixed t dt f f
flames of hydrocarbons fuels. The rate {R5}
is dominant in fuel lean mixtures and the rate ∫ t+∆t
{R6} is in fuel reach mixtures. The forward rate = (Su VP +S p VP ϕP )dt(27)
parameters of CO and H2 oxidation’s used in re- t
actions {R7}and {R4}, have been proposed by
Jones and Lindstedt (1988) and Marinov et al. Note that the source term has been linearized
(1996), respectively. The corresponding reverse and that the volume integral is calculated as:
parameters used in both oxidation reactions, are ∫ ∫
calculated by Wang et al. (2012), using tabu- Sϕ (ϕ)dV = (Su + SP ϕ)dV =
lated equilibrium constants fitted by polynomi- VP VP
als Kuo (2005).
Chemical kinetic data (Arrhenius parameters
and reaction rate form) for each model used here Su VP + SP VP ϕP (28)
are presented in Tab. 1.
Eq. 27 is usually call the semi-discretized form
5. F UNDAMENTAL A SPECTS OF THE of the transport equation. Using the Euler im-
N UMERICAL T ECHNIQUES plicit method for time discretization the final
Any unsteady transport equation for a scalar discrete form can be written:
property ϕ is solved applying the Finite Volume
(FV) method. The FV requires that any trans-
1 ( n n )
port equation be satisfied over the control vol- ρ̄ ϕ − ρ̄n−1 ϕn−1 VP + ∑ Fϕnf (29)
ume VP (Fig. 1) surrounding the point P in the ∆t f
( )
integral form − ∑ ρΓϕ f S · (∇ϕn ) f − Su VP − S p VP ϕnP = 0
f

∫ t+∆t [ ∫ ∫
d where n − 1 and n denotes successive time lev-
ρϕd V + ∇ · (ϕρU)d V −
t dt VP VP els. Discrete equations for momentum and en-
∫ ] ∫ t+∆t [∫ ]
ergy can be derived from Eq. 29 by replacing ϕ
∇ · (Γϕ ∇ϕ)d V dt = Sϕ (ϕ)d V dt
VP t VP with ue and hes respectively 2 .
2 Note that difussive terms need some special considera-

(26) tions

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Table 1 Chemical Kinetics Information

Reaction A β Ta Rate ref.
R1 5 × 1011 0 14950 [CH4 ] [O2 ] Bui-Pham (1992)
R2 5.03 × 1011 0 24056 [CH4 ]0.7 [O2 ]0.8 Westbrook and Dryer (1981)
R3f 2.24 × 106 0 5032 [CO][O2 ]0.25 [H2 O]0.5 Andersen et al. (2009)
R3b 1.14 × 1013 −0.97 39452 [CO2 ][O2 ]−0.25 [H2 O]0.5 Andersen et al. (2009)
R4f 5.69 × 1011 0 17609 [H2 ][O2 ]0.5 Marinov et al. (1996)
R4b 2.51 × 1014 0 47859 [H2 O] Wang et al. (2012)
R4f-JL 7.91 × 1010 0 17609 [H2 ][O2 ]0.5 Marinov et al. (1996)
R4b-JL 3.48 × 1013 0 47907 [H2 O] Wang et al. (2012)
R5f 4.4 × 1011 0 15095.7 [CH4 ]0.5 [O2 ]1.25 Jones and Lindstedt (1988)
R6f 3 × 108 0 15095.7 [CH4 ][H2 O] Jones and Lindstedt (1988)
R7f 2.75 × 109 0 10063.8 [CO][H2 O] Jones and Lindstedt (1988)
R7b 6.74 × 1010 0 13688 [CO2 ][H2 ] Wang et al. (2012)

( ( ) ) ( )
It is said in the introduction that the pressure- e p − ∇· ρ(aP )−1 ∇p = 0
∇· ψ(aP )−1 H U
velocity coumpling solution algorithm PISO
will be employed. Here the PISO method is out-
lined and its implementatio described. Issa in-
troduce de novel idea of PISO methodology Issa (33)
(1986), Jasak gives a apropriate description for
the openFoam enviroment Jasak (2007), Jasak It should be noted that this equation has the
(1996). Starting from following semi-discrete standard form of Eq. 29 (rate of change, con-
form of the momentum equation: vective and difussive terms), and discretiza-
tion of any standard form equation can be han-
( ) dle in a stable, accurate and bounded man-
aP U e − ∇p̄
e nP = H U (30) ner Jasak (2007). Next it is showing how the
PISO method is applied within the openFoam’s
environment and Fig. 2 shows corresponding
with
flowchart.
( )
e = RP − ∑ aN U nN
H U (31) 1. Momentum equations are assembled and
solved (first predictor step) 3

Un−1 fvVectorMatrix UEqn(

and RP = Ro +
∆t fvm::ddt(rho, U)+ fvm::div(phi, U)
and a p are the center coefficients of the momen-
( )
+ turbulence->divDevRhoReff(U)
tum equations. The discrete operator H U e == rho*g );
UEqn.relax();
has two contributions: (∑ aN U e nN ) the contri- if (momentumPredictor)
butions of all neighbors cells to cell P, RP a {solve(UEqn == -fvc::grad(p));}
( that contain) the (n−1) step
source contributions
of transient term Un−1 (∆t)−1 and any other 2. Equations for mass fractions and enthalpy
source contribution Ro (i.e, body forces). are assembled an solved. Thermophysical
The state equation is written ρ = pψ, whereby properties are corrected (i.e, compressibility is
the pressure temporal derivative can be ob- updated
tained: ψ∗ = ψ(T ∗ )

∂ρ ∂ 3. Pressure equation is assembled and solved

= (pψ) (32)
∂t ∂t (transonic flag is omited) many times as PISO
corrector steps (pisocorr ) are performed :
By using Eq. 30, continuity (Eq. 1) and state
equations the pressure equation (Eq. 33) is ob- 1 rho = thermo.rho();
tained: 3 Note that turbulence is a pointer to the member

( ) function divDevRhoReff of the RANS turbulent( models

1 ( n n ) class. This member function return G(U) e = ∇ · µ ∇U
)
e −
p ψ − pn−1 ψn−1 VP +
eff
[ ⟨( ) {( ) }⟩]
T 2 T
∆t ∇· µeff e
∇U − I Tr ∇U
3
e

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L. F. Gutiérrez et al. / JAFM, Vol. 9, No. 2, pp. 669-682, 2016.

2 volScalarField rUA = 1.0/UEqn.A(); → Unp = (a p )−1 (H (U) − ∇p)

3 U = rUA*UEqn.H(); Boundary conditions for momentum equa-
4 { tions are corrected (line 19). Finally the
5 phi = fvc::interpolate(rho)* volScalarField associated with unsteady
((fvc::interpolate(U) & mesh.Sf()) pressure term on the sensible enthalpy equation
6 + fvc::ddtPhiCorr(rUA, rho, U, phi)); is actualized (line 20). The formal order of con-
7 for (int nonOrth=0; vergence of PISO technique depends on the cor-
nonOrth<=nNonOrthCorr; nonOrth++){ rector steps utilized, thus to obtain second or-
8 fvScalarMatrix pEqn( der accuracy (in discretization errors) should at
9 fvm::ddt(psi, p)+fvc::div(phi) least two steps be performed Issa (1986).
- fvm::laplacian(rho*rUA, p)
Appropriate solution methods need to be se-
10 );
lected to solve algebraic systems that come
11 pEqn.solve();
from discretization process. The solution al-
12 if (nonOrth == nNonOrthCorr){
gorithms can be selected as function of the
13 phi += pEqn.flux(); }
system symmetry and convergence properties.
14 }
For symmetric systems the pre-conjugate gra-
15 }
dient method (PCG) with diagonal incomplete
16 #include "rhoEqn.H"
Cholesky preconditioner (DIC) is utilized be-
17 #include "compressibleContinuityErrs
cause its rapid convergence properties Con-
.H"
cus et al. (1985). In the other hand, con-
18 U -= rUA*fvc::grad(p);
vection/diffusion equation produces asymmet-
19 U.correctBoundaryConditions();
ric matrices, for which bi-conjugate precondi-
20 DpDt = fvc::DDt(surfaceScalarField
tioned method (BiPCG) with diagonal incom-
("phiU", phi/fvc::interpolate(rho)), p);
plete LU pre conditioner (DILU) has proved
to be efficient Venkatakrishnan and Mavriplis
At line 1 density is corrected (ρn = p(n−1) ψn ), (1993). For all solution algorithms a tolerance
a p coefficients for momentum equations (line 2) of 10−6 is fixed.
and velocity (line 3) are updated employing the All equations time evolution is done by the Eu-
density obtained from first predictor step. Pres- ler implicit scheme in conjunction with the sta-
sure flux is calculated (lines 5 and 6). Pressure bilized local time stepping technique (SLTS)
equation is assembled from line 8 to 10: which allows solution advance in each cell with
( ) the maximum admissible time step, therefore
fvm::ddt(psi, p) → pn ψn − pn−1 ψn−1 VP
( ( ) ) convergence to steady state is accelerated Co-
−1
fvc::div(phi) → ∇· ψ ap H (U)p quel et al. (2008), Blazek (2005).
Each face field (ϕ f ) is evaluated using the linear
( ( ) )
fvm::laplacian(rho*rUA, p)
upwind interpolation scheme (LUS) Barth and
−1
→ ∇· ρ ap ∇p
Jespersen (1989):
Here is important to note that the time ad-
vance is performed implicitly, the convective ϕ f = ϕP + (∇ϕ)P · dfN (34)
term is evaluated explicitly and the diffusive
term implicitly. The namespaces fvc and
fvm calculate explicit and implicit terms re- Pressure and velocity gradient are evaluated us-
spectively (i.e, fvc::grad(p) evaluates ∇p ing the linear scheme Blazek (2005). Dif-
by using data from last time step, and fusive terms also are evaluated by the linear
fvm::laplacian(rho*rUA, p) returns ma- scheme without perform orthogonality correc-
trix(coefficients )
of the discrete representation of tions Blazek (2005), Jasak (1996).
( )−1
∇· ρ ap ∇p ). In consequence the pressure The chemistry data are supplied using the na-
equation is solved implicitly at line 11 with the tive openFoam reader format OpenCFD (2009).
solution method selected at run time. If the or- To obtain the source terms into energy and
thogonal corrector steps imposed at run time are species equations, reaction rates are computed,
fulfilled, the flux are actualized (line 13). Then and species concentrations are updated by solv-
the continuity equation is solved and continu- ing a stiff system of ordinary differential equa-
ity errors are computed (lines 16-17). Velocity tion (stiff ODEs) whose dimensions are propor-
corrector step (momentum corrector) are per- tional to the species and reactions of the chem-
formed (line 18): ical kinetic model. To solve this stiff ODEs
U -= rUA*fvc::grad(p); the SIBS method is selected, this method is

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Fig. 2. PISO algorithm flowchart.

based on Richardson extrapolation of the ap- • Main jet diameter: d = 0.0072 m

proximated solution. The solver needs to solve
ODEs in every time step to determine the chem- • Pilot annulus outer diameter: 0.0182 m
ical species concentrations at the end of the • Wind tunnel exit section: 0.300m ×
timestep. The Richardson extrapolation of the 0.300 m
function ([C]) assumes that as the interval (in
our case the computational time step ∆t ) is split
Since the walls of the burner are very thin, no
up in to increasing number of sub-steps, the so-
thickness was allocated to walls. The main jet,
lution will converge to some value ([C(t + ∆t)]).
pilot and air compositions expressed in mass
However, the solver will never apply enough
fractions, are given in Tab. 2. Because of the
sub-steps to find it. Instead, it will approximate,
wind tunnel exit dimensions, it is assumed that
depending on the solution using large sub-steps.
the simulated flame D develops inside a co-
The analytical function used to approximate
flowing air free jet.
[C(t + ∆t)] is a polynom, and the error function
of the method contains only even terms of the
step size Bader and Deuflhard (1983) (for more Table 2 Incoming Flow Mass Fractions
details on solving stiff systems see Hairer and Air Jet pilot-bp pilot-WD pilot-WDM-JL
Wanner (2005)) . N2 77 64.73 74.2 73.79 73.72
O2 23 19.66 5.4 5.4 5.4
6. D ESCRIPTION OF TEST CASE CH4 0 15.61 0 0 0
The benchmark case selected to test the exe- H2 O 0 0 9.42 9.42 9.42
cutable code is the Sandia flame D (Sandia Na- CO2 0 0 10.98 10.98 10.98
tional Laboratories, Ca, USA). This flame D is CO 0 0 0 0.407 0.407
a piloted non premixed methane and air flame H2 0 0 0 0 0.0129
with a main fuel jet Reynolds number (Re j ) at
the burner exit of 22400. The pilot is a lean 6.1 Mesh Generation
mixture (ϕ = 0.77) of methane and air and in
the calculations it is assumed to behave like an The computation domain, discretized using the
injection of hot burnt gases. The burner exit is openFoam utility blockMesh has a length of
positioned approximately 0.15m above the end 0.6m and a radius of 0.15m. The mesh is con-
section of a vertical wind tunnel which provides structed assuming symmetry about the center
the air flow. line of the main jet, and as Fig. 3 shows it is
divided into three blocks.
The burner dimensions are Barlow and Frank The first block is defined to include the main
(2007): jet, the second the pilot region, and the third
block covers the air co-flow. An axial stretching

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L. F. Gutiérrez et al. / JAFM, Vol. 9, No. 2, pp. 669-682, 2016.

ε = 0.1643k(3/2) (Lt )−1

outerWall
(36)

Air block3 outlet

Properly determined initial values are important
to ensure starting stability and adequate accu-
Pilot block2
racy in solving the conservation equations, and
Fuel
jet block 1

SymAxis also the effectiveness of the pilot. Inlet con-

Fig. 3. Computational domain. ditions for the species equations are set in ac-
cordance with flow compositions described in
Table. 2. However in the numerical simulation
factor of 10 is applied, so that cells have mini- a time dependent technique is used, and initial
mum length of 0.383mm and maximum length properties of the flow in the whole computa-
of 3.83mm. The shorter cells are packed close tional domain must be defined. They are listed
to inlet sections. In the air co-flow the cells below Barlow and Frank (2007):
are stretched in radial direction with a minimum
size of 1.2mm for cells adjacent to block 2. The

simulation was run with a mesh arrangement of u(0) = 0; T(0) =300; K p(0) = 94.536 kPa 
40000 cells.

6.2 Boundary and Initial Conditions YN2 (0) = 0.77; YO2 (0) = 0.23; Yk (0) = 0

In Tab. 3 boundary conditions applied to flow

variables are listed. The following abbrevia-
(37)
tions are used: fV for fixed value and zG for
zero gradient. To apply boundary conditions in
a non-limited by solid surfaces domain, the zero Note that only for the species O2 and N2 mass
gradient approach is imposed. It has been nu- fractions initial values have been imposed, but
merically verified that when the flow is reaching not for any other species. This implies that only
steady state conditions, the assigned outer limit air is initially present in the computational do-
becomes a streamline parallel to the axis of the main. It should be noted that when the air mo-
flow and its velocity approaches the fixed value tion in the computational domain starts, the tur-
(0.9 m/s) of the air co-flow. This can be inter- bulence properties for the air co-flow are set in
preted as proof that the free jet approach applied terms of the intensity and characteristic length
to the domain where the flame D develops, is listed in Table 3.
valid. 7. R ESULTS AND D ISCUSSION
The results of openFoam simulations are com-
Table 3 Boundary conditions4 pared with experimental data of temperature
Ux p T Y k ε and species. It should be noted that all simpli-
MJ 49.6 zG 291 fV Eq. 35 Eq. 36 fied reaction mechanisms tested are capable of
Air 0.9 zG 294 fV Eq. 35 Eq. 36 sustaining the diffusive flame started by the pi-
Pilot 11.4 zG 1880 fv Eq. 35 Eq. 36 lot. Also note that all results, numerical and ex-
OL zG zG zG zG zG zG perimental, have been plotted in term of the ra-
Outlet zG 100615 zG zG zG zG tio x/r, being x the axial distance and r = 7.2 ×
It Lt 10−3 m, the pilot radius (accordingly with ex-
perimental data presented by Barlow and Frank
Main jet 4.569 × 10− 2 5.04 × 10− 4
(2007), Barlow (2003)). In Fig. 4, a compari-
Air 7.492 × 10− 2 2.10 × 10− 2
son between experimental and predicted center
Outer Limit 6.030 × 10− 2 7.77 × 10− 4
line temperatures is shown. It can be observed
that the one step mechanism has produced ac-
Starting values for k and ε of Main Jet, Air and ceptable comparisons only in regions where the
Pilot are expressed as functions of turbulent in- chemical activity is not the strongest. By as-
tensity (It ) and characteristic lengths (Lt ) re- suming that the reaction products are CO2 and
spectively. Values for these parameters are com- H2 O the total heat of reaction is over predicted.
puted by using available correlations listed be- At adiabatic flame temperatures typical of hy-
low Wilcox (1998): drocarbon fuel (∼ 2000 K), substantial amounts
of CO and H2 exist in equilibrium with CO2 and
k = 1.5(u It )2 (35) H2 O. The same is true to a lesser extent with
other species such as H, O and OH. This equi-
4 MJ: Main Jet; OL: Outer Limit librium lowers the total heat of reaction and the

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2400
exp ing Jones and Lindstedt four steps mechanism
2200 BP with experiments, have shown no mayor dif-
WD
2000 WDM ferences when the temperature raises, a small
1800
JL improvement where the heat release should
1600 be stronger and some deterioration when the
1400
burned gases are diluted by mixing with the
T[K]

cold air coflow. Calculated center line distri-

1200
butions of CH4 , O2 , CO2 and H2 O mass frac-
1000 tions, are plotted in Fig. 6, and are compared
800 with the Flame “D” experimental data. It is
600 found that CH4 fuel consumption (Fig. 6(a), is
400 fairly well predicted by all combustion mech-
200
anisms proposed. As shown in Fig. 6(b), the
0 10 20 30 40 50 60 70 80 90 O2 is consumed faster than experimental data
x/r and after reaching almost a null value, it start
Fig. 4. Temperature center line distribution.
to grow because of mixing with the air coflow.
This growing is predicted by all’s the combus-
exp
0.01 tion mechanisms considered. Regarding CO2 ,
0.1
exp
WD
WDM
WDM
JL
Fig. 6(c) shows that best approximation to ex-
JL
0.008
perimental data is obtained with Westbrook and
0.08
Dryer original two steps mechanism. Results
0.006
obtained with the four steps reactions of Jones
0.06
and Lindstedt, Fig. 6(d), have shown tendency
Y[CO]

Y[H2]

0.004
to follow the ascending branch of the exper-
0.04
imental curve, but a greater divergence in its
descending branch. In relation to the behav-
0.02 0.002
ior of the H2 O simulation, it seems that the
one step mechanism provides the best results
0 0
0 10 20 30 40 50 60 70 80 90 0 10 20 30 40 50 60 70 80 90 (Fig. 6(d)). The CO and H2 mass fractions cal-
x/r x/r

Fig. 5. H2 and CO center line distributions. culated through the Westbrook and Dryer mod-
ified two steps mechanism by adding a H2 oxi-
dation rate, seem to be best approach to experi-
adiabatic flame temperature below values pre- mental values (Fig. 5).
dicted by Bui Pham one step reaction mecha- Simulation times needed to practical reach
nism. steady state conditions are derived after apply-
In addition to the fact that the burned gas con- ing the ||L2 || norm to selected variables residu-
tains incompletely oxidized species, it is also als. Typical results obtained for flow parameters
recognized that typical hydrocarbons burn in a (p, T), species O2 (reactant) and H2 O (product)
sequential manner, that is, the fuel is partially in one and four steps combustion mechanisms,
oxidized to CO and H2 . To account for this ef- are plotted inf Fig. 7(a) and Fig. 7(b). It can
fect of incomplete conversion of CH4 and O2 be concluded that in each of plotted variables
reactants to products CO2 and H2 O, Westbrook a 10−6 precision value is achieved with a com-
and Dryer have introduced the two steps mech- putation time of not more that one second.
anism adding a CO oxidation reaction. This two
8. C ONCLUSIONS
reactions model is also applied to the methane’s
flame and temperature results are included in This work has two main proposes. First, to
Fig. 4. It can be seen that the addition of the show how an executable code to numerically
CO - CO2 equilibrium provides a somewhat simulate a rate controlled and turbulent diffu-
better adiabatic flame temperature. Suppos- sive combustion process, can be built using the
edly, further refinements in expressing dissoci- set of libraries provided by openFoam. Second,
ated effects on burned gas temperature would to demonstrate what so good are simulations
lead to additional improvements. In this sense, carried out using the code. It is estimated that
the H2 oxidation in the Westbrook and Dryer the first purpose has been accomplished but the
was added, however the flame temperature re- second has been only partially because it pro-
sults did not substantially improved, if com- duced results that should be conceptualized as
pared with the original two steps mechanism. not completely satisfactory. Going from one
step to two steps, and even to four steps hy-
Comparisons of plotted simulations results us-

678
L. F. Gutiérrez et al. / JAFM, Vol. 9, No. 2, pp. 669-682, 2016.

exp
0.2 BP 0.2
WD
WDM
Y[CH4] 0.15 JL 0.15

Y[O2]
0.1 0.1

0.05 0.05

0 0
0 10 20 30 40 50 60 70 80 90 0 10 20 30 40 50 60 70 80 90
x/r (a) x/r (b)

0.2 0.2

0.15 Y[H2O] 0.15

Y[CO2]

0.1 0.1

0.05 0.05

0 0
0 10 20 30 40 50 60 70 80 90 0 10 20 30 40 50 60 70 80 90
x/r (c) x/r (d)
Fig. 6. CH4 ,O2 ,H2 O, CO2 center line distributions.

0.001 p 0.001 p
T T
O2 O2
0.0001 H2O 0.0001 H2O

1e-05 1e-05
L2||R||

1e-06 1e-06

1e-07 1e-07

1e-08 1e-08

1e-09 1e-09
0 0.2 0.4 0.6 0.8 1 1.2 0 0.2 0.4 0.6 0.8 1 1.2 1.4
t[s] (a) t[s] (b)
Fig. 7. Residuals of O2 , H2 O, T and p for BP (a) and JL (b) chemical models.

679
L. F. Gutiérrez et al. / JAFM, Vol. 9, No. 2, pp. 669-682, 2016.

drocarbon combustion mechanisms, carried out Barth, T. J. and D. C. Jespersen (1989).

simulations do not correctly describe the chem- The design and application of upwind
ical activity and subsequent heat release, in flow schemes on unstructured meshes.
areas where it is most intense. It seems too sim- Beaudoin, M. and H. Jasak (2008). Develop-
plified kinetics models are not capable of de- ment of a generalized grid interface for
scribing the recognized sequential manner of turbomachinery simulations with open-
the process of hydrocarbons oxidation, given foam. In Open source CFD International
that a detailed combustion mechanism would conference, Volume 2.
need around 53 species and 400 elementary re-
actions. It is to note that losses by radiation Benajes, J., J. Galindo, P. Fajardo and
are also cause for discrepancies and to take it R. Navarro (2014). Development of a
into account a radiative flux in the energy equa- segregated compressible flow solver for
tion should be incorporated, which has not been turbomachinery simulations. Journal of
done. There are to many unanswered ques- Applied Fluid Mechanics 7(4).
tions about the analytical formulation of radia- Bird, B. B., W. E. Stewart and E. N. Light-
tive flux in diffusion flames. foot (2007). Transport phenomena. John
Wiley & Sons.
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Bui-Pham, M. N. (1992). Studies in struc-
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tures of laminar hydrocarbon flames. Ph.
mentary reversible reactions. It is hope that with
D. thesis, Ph.D Thesis,. UCSD.
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simulations will be given. Cambridge University Press.

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