2007 01 0150

400 Commonwealth Drive, Warrendale, PA 15096-0001 U.S.A. Tel: (724) 776-4841 Fax: (724) 776-0790 Web: www.sae.
org
SAE TECHNICAL
PAPER SERIES
2007-01-0150
Modeling Engine Turbulent Auto-Ignition
Using Tabulated Detailed Chemistry
G. Subramanian, A. Pires Da Cruz and O. Colin
IFP, France
L. Vervisch
LMFN, CNRS-CORIA, Saint Etienne du Rouvray, France
Reprinted From: Multi-Dimensional Engine Modeling, 2007
(SP-2125)
2007 World Congress
Detroit, Michigan
April 16-19, 2007
Licensed to Hyundai Motor Co
Licensed from the SAE Digital Library Copyright 2009 SAE International
E-mailing, copying and internet posting are prohibited
Downloaded Tuesday, January 06, 2009 6:58:06 PM
Author:Gilligan-SID:9500-GUID:15525851-12.39.225.158
By mandate of the Engineering Meetings Board, this paper has been approved for SAE publication upon
completion of a peer review process by a minimum of three (3) industry experts under the supervision of
the session organizer.
All rights reserved. No part of this publication may be reproduced, stored in a retrieval system, or
transmitted, in any form or by any means, electronic, mechanical, photocopying, recording, or otherwise,
without the prior written permission of SAE.
For permission and licensing requests contact:
SAE Permissions
400 Commonwealth Drive
Warrendale, PA 15096-0001-USA
Email: permissions@sae.org
Fax: 724-776-3036
Tel: 724-772-4028
For multiple print copies contact:
SAE Customer Service
Tel: 877-606-7323 (inside USA and Canada)
Tel: 724-776-4970 (outside USA)
Fax: 724-776-0790
Email: CustomerService@sae.org
ISSN 0148-7191
Copyright 2007 SAE International
Positions and opinions advanced in this paper are those of the author(s) and not necessarily those of SAE.
The author is solely responsible for the content of the paper. A process is available by which discussions
will be printed with the paper if it is published in SAE Transactions.
Persons wishing to submit papers to be considered for presentation or publication by SAE should send the
manuscript or a 300 word abstract of a proposed manuscript to: Secretary, Engineering Meetings Board, SAE.
Printed in USA
ABSTRACT
In Homogeneous Charge Compression Ignition
(HCCI) as well as in conventional Diesel engine,
fuel oxidation chemistry determines the ignition tim-
ing and the subsequent heat release. Auto-ignition
is characterized by the production of large active in-
termediate radicals during the initial stage of oxida-
tion. This makes the modeling task more complex,
as it demands high computing resources to solve
several hundreds of species transport equations in-
volved in the detailed chemical mechanism. There-
fore, introduction of complex chemistry details into a
CFD code in a simple way is necessary. A new 3D
auto-ignition model Tabulated Kinetics for Ignition with
Probability Density Function (TKI-PDF) is presented.
The objective is to include detailed chemical kinet-
ics and the turbulence/chemistry interactions during
auto-ignition. The model development and the valida-
tion against experiments are described in two stages.
First step concerns introducing the detailed chemical
kinetics and the second step concerns the mixing de-
scription and its interactions with auto-ignition chem-
istry.
The detailed chemistry in TKI-PDF is described us-
ing a progress variable reaction rate lookup table
constructed with the results obtained from complex
chemistry simulations at constant volume. The re-
sults are then casted as a lookup table with entry
parameters temperature (T
0
), pressure (p
0
), mixture
fraction (Z), dilutant residual gas fraction (X
res
). In-
stantaneous local reaction rates inside the CFD com-
putational cell are then calculated by linear interpola-
tion inside the lookup table,
c
(T
0
, p
0
, Z, X
res
, c) de-
pending on the local thermodynamic conditions. This
chemistry tabulation has been validated against com-
plex chemistry simulations with homogeneous mix-
tures at constant and variable volume adiabatic com-
bustion. Good agreement has been found between
the model and the detailed chemistry results.
As for the interactions between chemistry and turbu-
lence, a rened mixing model based on a presumed
PDF is addressed in the context of ECFM3Z com-
bustion model proposed by Colin and Benkenida [1].
A balance equation for the mixture fraction

Z and
a modeled transport equation for its variance

Z
2
are solved in ECFM3Z. The above detailed tabulated
chemistry is then coupled with this mixing model fol-
lowing the same presumed pdf approach to calculate
the average progress variable reaction rate,

c
. For
this, reaction rates are integrated with a beta pdf over
mixture fraction space, resulting in a nal lookup ta-
ble with a segregation factor S as an additional tur-
bulence ingredient into the data base. Model valida-
tion tests are performed in a high pressure combus-
tion cell with optical access. Engine simulations were
carried out using the TKI-PDF model in conventional
Diesel and a HCCI engine (NADI
TM
) congurations.
Engine simulation results are compared with exper-
imental data and show a clear improvement due to
the proposed model.
INTRODUCTION
Future emission regulations enforce the engine man-
ufacturers to comply with severe emission stan-
2007-01-0150
Modeling Engine Turbulent Auto-Ignition Using Tabulated
Detailed Chemistry
G. Subramanian, A. Pires Da Cruz and O. Colin
IFP, France
L. Vervisch
LMFN, CNRS-CORIA, Saint Etienne du Rouvray, France
Copyright 2007 SAE International
dards without any major compromise in engine spe-
cic power and efciency. Several new combus-
tion concepts such as HCCI (Homogeneous Charge
Compression Ignition) and CAI (Compression Auto-
Ignition) are considered as potential methods to reach
these objectives [2, 3, 4]. The use of computational
uid dynamics (CFD) tools has become nowadays a
successful tool in engine design process to the indus-
tries. Until now, Reynolds Averaged Navier-Stokes
(RANS) simulations are quite commonly used by the
engine manufacturers for the advanced combustion
system conception. Large Eddy Simulation in en-
gines is now emerging as a sophisticated technique to
more precisely predict the engine ow cycle to cycle
variations and its impact on combustion phenomenon
[5, 6, 7]. The proposed model is implemented into
a RANS engine CFD code IFP-C3D developed at
IFP [8, 9], which integrates the ECFM3Z combustion
model [1, 10] capable of computing auto-ignition, pre-
mixed and diffusion phase combustion as well as pol-
lutants formation.
Classically, often RANS engine combustion models
fall into two categories. Combustion models assum-
ing that combustion is fully controlled by chemical
kinetics, allowing the reaction rate to be computed
by an Arrhenius formulation. The other type sup-
poses that the combustion is entirely controlled by
mixing and leaving less importance to chemical ki-
netics. However, in a conventional Diesel engine,
the entire spectrum of combustion regimes can be
identied. Therefore, different techniques propose to
switch over between combustion modes following a
limiting value between the chemical and mixing time
scales. However, these methods lack some informa-
tion due to the complexity involved in reactive ow
simulations. Specically the auto-ignition process is
mainly controlled by the production of active radical
species that usually appear in small quantities during
the initial oxidation phase. Therefore, modeling these
complex kinetic events using simple Arrhenius type
chemistry would not be sufcient enough to capture
all the physics.
Furthermore, HCCI and CAI combustion concepts are
mainly driven by chemical kinetics. Though there
has been a strong debate whether turbulence has an
impact on HCCI combustion, turbulence and chem-
istry interactions, during auto-ignition, seem to be an
important criteria. Different approaches have been
proposed to include detailed chemistry in turbulent
combustion models. Out of those, ISAT (In Situ
Adaptive Tabulation) [11], ILDM (Intrinsic Low Dimen-
sional Manifold) [12], FGM (Flame Generated Man-
ifolds) [13], FPI (Flame Prolongation ILDM) [14] are
the few tabulation strategies often found in the lit-
erature to accommodate detailed chemistry in CFD
codes. The ISAT method [11] is based on the in situ
generation of lookup tables for chemical source terms
issued by integrating directly in composition space.
The benet of this method increases in terms of gain
in CPU time especially when the mixture is homoge-
neous. In case of highly non-homogeneous cases
ISAT seems less advantageous and therefore an al-
ternative strategy called DOLFA [15] has been pro-
posed with additional features like discarding of table
entries.
The ILDM approach is based on the direct mathe-
matical analysis developed by Maas and Pope [12].
Here, steady state processes are identied by dis-
tinguishing between chemical evolutions of fast and
slow time scales. Since the number of controlling vari-
ables needed to represent the slow oxidation chem-
istry is high, the manifold dimension increases signif-
icantly. FGM [13] and FPI [14] are based on prelim-
inary simulations of laminar premixed ames at dif-
ferent equivalence ratios to cover the entire range of
ammability limits. In this method, species and reac-
tion rates are expressed based on two controlling vari-
ables: Y
c
representing the reaction progress, and Z,
the mixture fraction, related to the equivalence ratio of
the premixed ame. This table provides any species
mass fraction in the form Y
FPI
i
(Z, Y
c
) associated to
the burning rate
i
(Z, Y
c
). This method has been
extended to turbulent diffusion ames by Vervisch et
al. [5, 14] by the Presumed Conditional Moment clo-
sure (PCM) technique.
Flamelet based models assume that the reaction
zone is sufciently thin and turbulence has no effect
on the ame other than distortion and stretching of
the ame surface [16]. The species concentrations
for laminar diffusion ames are calculated by solving
a unsteady one-dimensional amelet equations. The
solutions are casted in the form of lookup table as
a function of two control parameters, mixture fraction
Z and scalar dissipation rate . The Representative
Interactive Flamelet (RIF) model belongs to this ap-
proach is successfully used recently to accurately de-
scribe the various Diesel combustion phases [17].
This paper presents a new 3D auto-ignition model
(TKI-PDF) which includes the detailed chemical ki-
netics and its interactions with turbulent mixing. This
work is performed in the framework of ECFM3Z turbu-
lent combustion model which actually resides in IFP-
C3D engine CFD code [8, 9]. The paper is organized
as follows :
1. In the rst part, the problem of describing de-
tailed chemical kinetics is addressed. A tabula-
tion strategy, referred as TKI (Tabulated Kinetics
for Ignition), described by Colin et al. [18] and by
Jay and Colin [19] is used in this work with fur-
ther renements. This method relies on a priori
complex chemistry calculations employing a fully
premixed charge under different thermodynamic
conditions. The results obtained from the above
calculations are characterized by two variables:
c representing the reaction progress, and Z, the
mixture fraction. This tabulation approach is vali-
dated with the help of preliminary tests in homo-
geneous constant and variable volume congu-
rations.
2. In the second part, a short introduction of the
ECFM3Z turbulent combustion model describing
the main system of equations solved and a brief
working principle is presented. An improved mix-
ing description is introduced into the ECFM3Z
model by computing a mixture fraction PDF from
its rst and second moment. A complete balance
equation is solved for the mixture fraction. Mix-
ture fraction variance is accessed via a modeled
transport equation, closed using a linear relax-
ation method for the scalar dissipation rate term
as the one given in [20]. The reaction source
lookup table that comes out from the rst part of
the work is coupled with this mixing description in
order to introduce the interactions between turbu-
lent mixing and detailed chemistry.
3. Finally, the complete modeling strategy has been
validated against experiments in two different test
congurations. First, model performance is as-
sessed by comparisons with experimental results
obtained from visualization experiments in a high
pressure combustion cell with Diesel like spray
injection equipped with optical access. Then,
the model has been tested in various real en-
gine congurations of both conventional Diesel
and HCCI combustion. The comparisons of the
model results with engine experiments are dis-
cussed in detail.
CHEMICAL KINETICS DESCRIPTION
Combustion of Diesel like fuels under engine condi-
tions is generally characterized by a two stage igni-
tion process. An early stage combustion called cool
ame, in which a small rise in pressure and temper-
ature takes place in the temperature range around
750K-950K. Many active radicals are produced during
this complex low temperature oxidation stage. This
is followed by a second stage, ignition with a sharp
rise in temperature and pressure, in which the remain-
ing mixture is rapidly consumed. To describe this two
stage behavior, many complex reaction steps need to
be considered [21]. Figure 1 shows a typical tempera-
ture evolution during auto-ignition of a homogeneous
mixture under constant pressure combustion. Simula-
tion is performed using SENKIN code [22] under the
initial conditions given in gure. Notice that the impor-
tant control parameters to describe the entire process
are :
Cool ame ignition delay instant
d1
.
Amount of energy to be released after the instant
d1
.
Main ignition delay instant
d2
.
Combustion advancement after the delays
d1
and
d2
.
Equation 1 describes the transport of the average
mass concentration of a given chemical species k in
a turbulent reactive ow.
Y
k
t
+

x
i
_
u
i
Y
k
_
=

x
i
_
(D +D
t
)
Y
k
x
i
_
+
k
(1)
where x denotes the physical coordinate, u, t and
represent the uid velocity, time and the mixture
density respectively. Similarly, Y
k
and
k
represent
the mass fraction and the chemical reaction rate of
species k. D and D
t
are the laminar and turbulent dif-
fusivity respectively. The average reaction rate termin
equation 1,
k
needs to be modeled. This is done in
two subsequent steps. First, the laminar values of the
reaction rate
k
are tabulated from complex chem-
istry simulations for a reduced number of control pa-
rameters discussed below. Then, the tabulation is av-
eraged following a presumed pdf approach over the
range of variation of those parameters.
A brief summary of the various strategies used to de-
scribe chemical kinetic aspects in auto-ignition model
using parameters indicated in gure 1 is given in ta-
ble 1. This provides a clear idea about the difference
between the proposed work and its earlier versions
proposed in the context of ECFM3Z. The model pro-
posed by Colin et al. [18] given in table 1 is referred at
various places in the following sections and this has
been served as reference.

C
LOOKUP TABLE CONSTRUCTION: Detailed
chemistry simulations were performed in this study
using the SENKIN code of the CHEMKIN II package.
Initial mixture temperature (T
0
), pressure (p
0
), mixture
fraction (Z), and dilutant gas mole fractions (X
res
)
are the input variables of the lookup table. The de-
tailed mechanism developed by Curran et al. [21] at
Table 1: Chronological development of auto-ignition model in ECFM3Z.
Tabulation methods for auto-ignition modeling
d1

d2

c
Pires Da cruz
(2001-2002) [23]
Tabulated Tabulated C1 constant (10% dur-
ing
d1
. Further reaction
progress after
d1
is mod-
eled as a function of burnt
gas temperature T
b
Colin et al.
(2003-2004) [18]
Tabulated Replaced by
progress variable
reaction rates
c
C
1
tabulated. The further
reaction progress is en-
sured by tabulating 7 val-
ues of
c
from
d1
.
Model proposed in
this work
Not needed as it is
implicitly included
in progress
variable reaction
rate
Not needed as it is
implicitly included
in progress
variable reaction
rate
Progress variable reac-
tion rates
c
are tabulated
to cover the entire pro-
cess of ignition
Also turbulence effects are included into the model by a presumed pdf.
0 0.001 0.002 0.003 0.004
Time (s)
1000
1500
2000
T
e
m
p
e
r
a
t
u
r
e

(
K
)
Senkin
T = 750K, p = 40 bar, = 0.5, X
res
= 0
d1
C
1
d2
Figure 1: Temperature time history during auto-
ignition of homogeneous n-heptane/air mixture.
the Lawrence Livermore National Laboratory (LLNL)
has been used for this study. Database input points
were chosen to cover the widest possible range of
thermodynamic conditions which can be found in con-
ventional diesel or HCCI engines:
91 values of initial fresh gas mixture temperature
in the range [600K, 1500K].
8 values of pressure : 1010
5
, 1510
5
, 2010
5
,
25 10
5
, 30 10
5
, 40 10
5
, 60 10
5
and 80 10
5
Pa.
6 values of mixture fraction corresponding to the
fuel-air equivalence ratios : 0.3, 0.5, 0.7, 1.0, 1.5
and 3.0.
5 values of dilutant gas mole fraction: 0.0, 0.3,
0.6, 0.8 and 0.9. The dilutant gas mole fraction
is dened as the volume of non reactive gas in
the computational cell relative to the fuel/air vol-
ume [23].
40 values of the progress variable in the interval
[0, 1] with a ne interval of 1 10
2
in the range
0 - 0.3 where the rst stage ignition occurs.
The temperature obtained from detailed chemistry
calculation is used to trace the reaction progress of
auto-ignition. A progress variable based on tempera-
ture is dened as :
c |
sen
=
T T
0
T
1
T
0
(2)
where, T
0
and T
1
are respectively the initial and nal
temperatures of the mixture and T corresponds to the
temperature at a given instant. The progress variable
reaction rate is then :

c
|
sen
=
dc
dt
=
1
T
1
T
0
dT
dt
(3)
The lookup table, representative of engine thermody-
namic conditions, consists of 873600 (91 8 6
540) progress variable reaction rate elements in the
following pre-tabulated form.

c
=
c
(T
0
, p
0
, Z, X
res
, c)
All detailed chemistry simulations were performed at
constant volume by solving the following system of
equations :
= pW/RT (4)
dY
k
dt
=
k
(5)
C
v
dT
dt
=
1
k=1
e
k

k
W
k
(6)
where, p, T correspond respectively to pressure and
temperature. W
k
is the molecular weight of species k.
R denotes the universal gas constant. C
v
is the spe-
cic heat of the mixture at constant volume and e
k
cor-
responds to the specic internal energy. As discussed
by Embouazza et al. [24], constant pressure/enthalpy
or constant volume/density calculations can either be
chosen for lookup table construction. In the case of
constant pressure simulations, equation 6 is replaced
by :
C
p
dT
dt
=
1
k=1
h
k

k
W
k
(7)
where symbols C
p
and h
k
represent respectively the
specic heat at constant pressure and the specic en-
thalpy of species k. To begin with, a lookup table
based on constant pressure choice was constructed
and implemented in IFP-C3D RANS solver. It was
found later that the constant volume choice for lookup
table construction is the most appropriate one to this
kind of progress variable based approach.
LOOKUP TABLE INPUT PARAMETERS: The initial
pressure p
0
and temperature T
0
deduced as follows
from density and total energy conservation are used
as input parameters. If we consider a constant vol-
ume system, the total internal energy e of the mix-
ture is the sum of the mixture sensible energy and the
species enthalpy of formation and remains constant
over time:
e
0
= e
0
s
(T
0
) +
N
k=1
h
0
f,k
Y
0
k

e
1
= e
1
s
(T
1
) +
N
k=1
h
0
f,k
Y
1
k
+Q
loss
(8)
where 0 and 1 indicate respectively the initial and the
current states of the mixture. Q
loss
represents wall
heat losses to account for energy balance. As Y
1
k
and
e
1
s
are given by the simulation, the total energy e
1
is
known. Balance equations (see [18]) for species give
access to Y
0
k
and e
0
s
which can then be deduced. By
inverting e
0
s
, we obtain T
0
. Finally, p
0
is given by the
perfect gas law knowing the temperature T
0
and the
density .
PRELIMINARY VALIDATION: The above proposed
progress variable chemical reaction rate lookup table
is implemented in the 3D RANS solver IFP-C3D [8, 9].
This lookup table construction differs from its earlier
versions [18, 23] in two fundamental aspects (refer
table 1). The entire auto-ignition process is modeled
with the help of a progress variable tabulation strat-
egy. This is in contrast with previous versions, where
auto-ignition delays
d1
were tabulated [18, 23]. In
addition, the lookup table is constructed using con-
stant volume detailed chemistry simulations instead
of constant pressure as in earlier versions. Primary
validation tests have been performed in homoge-
neous, adiabatic, constant and variable volume con-
gurations. These tests allow direct comparisons be-
tween simulations carried out with complex chemistry
SENKIN code [22] for auto-ignition and the IFP-C3D
code [8, 9].
Homogeneous constant volume conguration: A
single computational cell, lled with n-heptane/air
homogeneous mixture under adiabatic constant
volume conditions is computed.
0 0.001 0.002 0.003 0.004
Time (s)
1000
1500
2000
T
e
m
p
e
r
a
t
u
r
e

(
K
)
Senkin
C3D - Ref
C3D - New (CONP)
C3D - New (CONV)
Figure 2: Temperature as a function of time calcu-
lated with the present model and the model proposed
in [18]. The initial conditions are set to temperature
750K, pressure 4010
5
Pa and equivalence ratio 0.5.
Residual gas fraction(X
res
) is 0.
Figure 2 shows the temperature proles obtained by
the present model and its reference version based on
an ignition delay plus a limited amount of tabulated
reaction rates [18, 19] (C3D-Ref) as given in table 1.
The appropriate choice of constant pressure or con-
stant volume simulations to construct a lookup table
for this kind of progress variable based auto-ignition
modeling is also addressed in this section. Tempera-
ture proles obtained using the proposed model with
constant pressure (C3D-New, CONP) and the con-
stant volume (C3D-New, CONV) based lookup tables
are compared. Results obtained from the SENKIN
code are also shown. The proposed model shows
good agreement with the SENKIN simulations for
all initial conditions tested. Figure 2 corresponds
to the initial thermodynamic conditions, 750 K and
40 10
5
Pa with the premixed charge of equivalence
ratio 0.5, without gas dilution. This condition has
been chosen in order to show that the model is re-
liable in the Negative Temperature Coefcient (NTC)
region. Validation tests were also performed in the
high temperature region where the cool ame chem-
istry is absent. It was observed that the temperature
proles calculated by the present model are also in
excellent agreement with complex chemistry results
obtained with SENKIN. It can be seen that the ref-
erence model [18] predicts relatively lengthened ig-
nition delays as compared to SENKIN calculations.
This is attributed to the following facts: First, in the
reference model, cool ame ignition time (
d1
) is de-
termined using time integration of delay times which
are read from the lookup table. Therefore, the tem-
perature and pressure rise during the early stage of
oxidation until the delay time (
d1
) are not considered.
Second, the lookup table has been constructed us-
ing constant pressure complex chemistry solutions.
Therefore, the progress variable reaction rates esti-
mated using the database are lower as compared to
those of constant volume simulations. However, this
lengthening effect is no longer observed with the pro-
posed model based on constant volume tabulations.
Similarly, ignition delays relative to the mixtures with
signicant exhaust gas dilution (30% and 60%) are
also better reproduced by the proposed model.
Figures 3(a) and 3(b) show the temperature proles
obtained using the new auto-ignition model with con-
stant pressure and constant density based lookup ta-
bles compared to the results obtained from SENKIN.
It can be observed that in general, the new model pre-
dictions with constant pressure database differ from
SENKIN results in all the test cases including the
other test conditions with residual gas fractions (g-
ures 2, 3 and 5). Based on the results presented,
it is clear that data base constructed using constant
volume detailed chemistry SENKIN simulations are
the most suitable for this auto-ignition modeling ap-
proach.
0.0006 0.0008 0.001 0.0012 0.0014 0.0016 0.0018 0.002
Time (s)
1000
1500
2000
2500
3000
T
e
m
p
e
r
a
t
u
r
e

(
K
)
Senkin
C3D - Ref
C3D - New (CONP)
C3D - New (CONV)
(a)
0 0.001 0.002 0.003
Time (s)
1000
1500
2000
2500
3000
T
e
m
p
e
r
a
t
u
r
e

(
K
)
Senkin
C3D - Ref
C3D - New (CONP)
C3D - New (CONV)
(b)
Figure 3: Temperature evolution calculated with the
present model and the model proposed in [18]. The
initial conditions are temperature 750K, pressure 40
10
5
Pa, equivalence ratio 1.0 and 1.5 (gure 3(a), and
3(b)). Residual gas dilution (X
res
) is 0.
volume case is the more appropriate choice to con-
struct a priori lookup tables. The general energy
equation for an adiabatic closed system can be ex-
pressed using either internal energy or enthalpy, de-
pending on the choice of simulation.
C
v
dT
dt
=
1
k=1
e
k

k
W
k
p
dv
dt
(9)
C
p
dT
dt
=
1
k=1
h
k

k
W
k
+v
dp
dt
(10)
Figure 4: Comparison of detailed chemistry simula-
tion with progress variable reaction rates extracted
based on constant pressure and constant density
based data base [25].
The problem lies on the fact of neglecting either dp/dt
or dv/dt appearing in equations 9 and 10 respec-
tively. As the lookup table needs to be constructed
a priori constant pressure or density assumption is
unavoidable. At any given instant, for a set of thermo-
dynamic conditions inside the computational cell, the
tabulated source term retrieved from the database is
used to advance the progress variable resulting a rise
in pressure and temperature. However, during the
initial stages of auto-ignition very active radicals are
usually formed with a negligible pressure and temper-
ature rise. From energetic point of view, it seems to
be a negligible progress of reaction whereas chemi-
cally it is a signicant advance in chemical composi-
tion of the mixture. Including all these minor species
and radicals in engine combustion model is not an af-
fordable idea. Therefore, if the variable of interest to
be tabulated is highly sensitive to the input tabulation
parameters as the case here with progress variable
and its reaction rates, careful analysis is necessary.
In reference model [18] cool ame ignition delays
are directly tabulated so that strong dependency of
chemical kinetics on reaction progress is decoupled.
Therefore, when these delays are used in an en-
gine CFD code for time integration, simulation re-
sults were shown to be independent of the choices
made for database construction [23]. That is why
reference model, C3D-Ref is able to reproduce cool
ame ignition time, whereas further advance of re-
action is lengthened as seen in gures 2, 3 and 5.
This is also observed with new auto-ignition model
(refer table 1 (C3D-New, CONP) when it is incorpo-
rated with constant pressure based lookup table. This
is also addressed by Embouazza et al [24, 25] in their
analysis to develop the FPI tabulation technique re-
lated to auto-ignition problems. A comparison was
made in their work between the detailed chemistry
solutions and the results obtained by post process-
ing the two lookup tables (constant volume and con-
stant pressure). It was observed that the constant
volume progress variable reaction rates were closer
to the detailed kinetic solutions than their counterpart
(see gure 4) [25]. According to the validation tests
presented in this section, as well as the similar con-
clusions drawn by Embouazza et al. [24], it can be
concluded that complex chemistry simulations under
constant volume are more suitable for auto-ignition
progress variable-based tabulation strategies.
Variable volume conguration Another test congu-
ration closer to real engine simulations has also been
used to validate the model. In this case, a two dimen-
sional computational grid with adiabatic compression
of a homogeneous charge has been built for model
validation. Direct comparisons can be made between
the SENKIN results and the engine CFD code IFP-
C3D with the proposed auto-ignition model as the
initial thermodynamic conditions and the crank rota-
tional speed are the same in both codes. Results cor-
responding to mixtures of different gas dilution levels
(0% and 30%) with a homogeneous premixed charge
of equivalence ratio 0.5 are presented in gures 5(a)
and 5(b). An excellent agreement between SENKIN
and the constant volume tabulation model can be ob-
served in both cases. It is clear from above results
that the cool ame chemistry plays a signicant role
in all tested engine conditions. It is also important to
pinpoint the wide variety of thermodynamic conditions
over which the chemical model has been validated.
This is a fundamental feature for internal combustion
engine simulations. The remarks on the results with
constant pressure lookup table and the reference ver-
sion auto-ignition model reported in the constant vol-
ume validation tests have again been repeated with
this test case.
The following paragraph explains why the constant
-70 -60 -50 -40 -30
crank angle (degree)
1000
1500
2000
2500
3000
T
e
m
p
e
r
a
t
u
r
e
(
K
)
Senkin
C3D - Ref
C3D - New (CONP)
C3D - New (CONV)
(a)
-70 -60 -50 -40 -30 -20
crank angle (degree)
1000
1500
2000
2500
3000
T
e
m
p
e
r
a
t
u
r
e
(
K
)
Senkin
C3D - Ref
C3D - New (CONP)
C3D - New (CONV)
(b)
Figure 5: Temperature proles obtained with the pro-
posed model for mixtures of equivalence ratio 0.5 with
residual fraction levels: 0 (gure 5(a)) and 0.3 (g-
ure 5(b). Engine speed is 1200 rpm and the initial
conditions are: T
0
= 550K, p
0
= 40 10
5
Pa at 180
CA degrees.
THE ECFM3Z COMBUSTION MODEL
In this section, mixing description in the ECFM3Z
turbulent combustion model [1, 10] is presented.
ECFM3Z is based on a combined average combus-
tion progress variable (c) and average mixture fraction
(
Z) description. According to ECFM3Z (see g. 6),

each computational cell is divided into three bins in
the mixture fraction (Z) space: the unmixed fuel zone
(F), the mixture zone containing fuel, air and dilutant
gases (M) and the unmixed air + dilutant (A) zone.
These zones are dened by mixture fraction bounds
Z
m
, Z
M
and Z
s
(m=min); (M=max); (s = saturation
from evaporation). Each of these mixing zones is in
turn divided into an unburned gases zones (u) and
a burned gases zones (b). This combined formulation
allows a simultaneous representation of premixed tur-
bulent ames, auto-ignition, diffusion ames and pol-
lutant formation. A short description of the equations
solved with respect to combustion and those relevant
to mixing is discussed here. The coupling of each of
these combustion sub-models to the ECFM3Z (Z, c)
structure is presented in detail in [1, 10] and is there-
fore omitted here.
Figure 6: Schematic representation of the ECFM3Z
model.
REACTION PROGRESS DESCRIPTION: The re-
active species balance equation, as given in eq 1 is
solved for a limited number of chemical species in
ECFM3Z. The species considered are fuel F, O
2
,
CO
2
, CO, H
2
, H
2
O, NO, N
2
, O, H, OH, soot.
Fuel is divided in two parts, fuel present in the fresh
gases

Y
u
F
and the fuel present in the burned gases
Y
b
F
. Therefore, balance equation for reactive fuel
species

Y
u
F
and

Y
b
F
are separately solved with a trans-
fer source term
ub
F
from fresh to burned gases
zone, in case of excessive fuel that cannot be oxi-
dized by the premixed ame. The auto-ignition and
premixed ame combustion is applied in the mixed,
unburned gases zone. The diffusion ame combus-
tion calculation and the pollutant formation models
are applied in the charge present in the burned gases
zone. More details on the fuel oxidation steps can be
found in [1, 10]. Thus, based on the conservation of
mass the progress variable in ECFM3Z is dened as
the fraction of the fuel mass that has been oxidized
since the beginning of combustion.
c = 1
m
u
m
= 1
Y
u
F
Z
(11)
The reaction progress description in ECFM3Z is as-
sumed to follow a high Damk ohler number bimodal
BML pdf [5, 26], where the chemical time scale is
much smaller than the mixing time scale :
P(c) = (1 c)
. .
unburned
(c) + c
..
burned
(1 c) (12)
MIXING DESCRIPTION: In the original mixing
model [1], the mass ux from zones (A) and (F) to-
wards zone (M) was simply assumed proportional
to a turbulent time-scale, which impeded any control
of the mixture fraction lower and upper bounds, Z
m
and Z
M
, of zone (M). Besides, this model did not
allow representation of the local fuel stratication in
the combustion zone (M). Fuel stratication in this
zone is the necessary ingredient to determine the
presumed pdf of the mixture fraction P(Z) and thus
include turbulent mixing effects into the auto-ignition
model TKI-PDF.
For this reason, an improved mixing formulation is
proposed based on a presumed -pdf to control the
mass ux between zones and the bounds of zone
(M). A balance equation for

Z is solved which is writ-
ten below:
Z
t
+ ( u
Z) =
_
(D +D
t
)
Z
_
+
S (13)
where D and D
t
represent the laminar and turbu-
lent diffusive coefcient and
S is the Eulerian vapour

source originating from spray evaporation. A modeled
balance equation for mixture fraction variance, like the
one discussed in [20] gives access to the calculation
of level of uctuations. Now, the species mass con-
centrations in each zone of F, A and M need to be
computed. By denition, the Favre average value of
any species mass fraction

Y
i
is:
Y
i
=
1
_
0
1
_
0
Y
i
(Z, c)
P(Z, c)dZ dc (14)

where

P(Z, c) is the joint pdf of the mixture fraction
and of the progress variable. The mass weighted joint
pdf of the mixture fraction and of the progress variable
is decomposed into a conditional and a marginal pdf:
P(Z, c) = P
c
(Z|c)

P(c) (15)
The Favre average value of fuel mass fraction is then
introduced:
Y
F
=
1
_
0
Zs
_
0
Y
F
(Z, c) P
c
(Z|c)
P(c)dZ dc (16)
A beta-function is classically chosen for the presumed
pdf of mixture fraction P(Z):
P(Z) = (Z) =
(a +b)
(a)(b)
Z
a1
(1 Z)
b1
(17)
where represents the general factorial function. Lo-
cally, Z cannot be greater than the saturation value
Z
s
, which is in a rst approach assumed constant
and close to the evaporation saturation value. A
pdf normalisation is applied following R eveillon and
Vervisch [27] to ensure P(Z) is properly dened in the
range 0 < Z < Z
s
. In ECFM3Z, as presented previ-
ously, the Z-space is divided into three zones (A), (F)
and (M). Here, the mixture fraction lower and up-
per bounds Z
m
and Z
M
have been chosen arbitrarily
from a large base of engine experimental data. Z
m
and Z
M
are set to the values corresponding to the
equivalence ratios 0.3 and 3.0 respectively. Z
s
is set
to 0.5. A Bi-Modal Limit form as given in equation 12
is chosen for

P(c).
Knowing that the unburned fuel, or the mixture frac-
tion, is the total unburned fuel mass which is given by
integrating the unburned fuel mass over mixture frac-
tion space, i.e., when the progress variable c is zero:
Z =
_
Zs
0
Y
F
(Z, 0) P(Z) dZ (18)
In order to compute the species composition in the
fresh gases containing four elements, C, H, O and N,
a minimum of 4 conserved scalar equations are nec-
essary. Therefore, four transport equations for tracer
species of fuel, O
2
, CO and H
2
are solved in ECFM3Z
combustion model [1, 10]. Tracer species are dened
in the sense that they do not account for mass and en-
ergy balance with no production or destruction source
terms due to combustion. This gives access to the
species mass fractions in the mixed zone (M) by sim-
ply subtracting from the global mass fraction

Y
i
the
mass present in unmixed zones (A) and (F). The
following equations brief this computation for a given
species, say fuel present in the air zone A and fuel
zone F.
Y
A
F
=
_
Zm
0
Z P(Z) dZ (19)
Y
F
F
=
_
Zs
Z
M
Z P(Z) dZ (20)
whereas the total mass of the corresponding zones is
given by:
P
A
=
_
Zm
0
P(Z) dZ (21)
P
F
=
_
Zs
Z
M
P(Z) dZ (22)
P
M
= 1 P
A
P
F
(23)
Therefore, mean fuel mass inside the mixed zone is:
Y
M
F
=

Y
F

Y
A
F

Y
F
F
(24)
where

Y
F
is calculated as follows:
Y
F
=
_
Y
F
(Z)P(Z)dZ (25)
COUPLING DETAILED KINETICS WITH MIXING
The mixing model in ECFM3Z described above can
now be coupled with the tabulated chemistry pre-
sented in the rst section. In other ways, the product
of the source term
c
for the reaction progress with
the PDF will provide a coupling between chemistry
and mixing aspects. Therefore, a new revised lookup
table needs to be constructed a priori by integration
over the mixture fraction space. This results in an
additional entry parameter in the look-up table which
is the mixture fraction variance

Z
2
. If we assume
c(Z) = c, using Eq. 11 with some manipulations, the
expression for the mean fuel destruction source term
can be expressed as:
Y
u
F
|
M
t
=
1
(
Z|
M
)
Z|
M
__
Z
M
Zm
(Z)Z
c
(Z, c)P(Z)dZ
_
Z
M
Zm
ZP(Z)dZ
_
. .
Tabulated
(26)
where,

Z|
M
=
e
Z
M
P
M
is the conditional mixture fraction
in the mixed zone. (
Z|
M
) is introduced since only a
part of fuel (Z) is really taking part in energy release
during premixed combustion and the remaining part is
transfered into the burned fuel gases zone F
b
in case
of lack of oxygen. (Z) in Eq. 26 is calculated by the
stoichiometric balance as follows :
(Z) =
4
_
x +
y
4
_
(Z)(2x +y)

2x
2x +y
(27)
x,and y denote the no of C and H atoms in a generic
hydrocarbon of C
x
H
y
. (Z)=
_
Z
1Z
__
Zst
1Zst
_
. Z
st
is
the stoichiometric mixture fraction. (
Z|
M
) is also
calculated using the relation 27 by the knowledge of
conditional

Z|
M
mean mixture fraction.
In equation 26,
c
(Z, c) is provided by the lookup table
constructed in the rst section. The expression inside
the underbrace tabulated physically signies the in-
tegration of the instantaneous reaction rate lookup ta-
ble over the given mixture fraction bounds (here Z
m
and Z
M
) with a beta pdf, normalized by its associ-
ated mass in the mixed zone (expression in the de-
nominator). This nal turbulent auto-ignition model
proposed in a pre-tabulated form

c
(T
0
, p
0
, X
res
,
Z, c, S) accommodates the detailed chemistry via the

entry parameters T
0
, p
0
, X
res
,

Z, S and c. The turbu-
lent effect, or equivalently, the local mixture strati-
cation, is dened by the segregation factor parameter
S =

Z
2
/[
Z(1
Z)] for which 11 values were tabulated

(S= 0.0, 1.0 10
3
, 2.0 10
3
, 4.0 10
3
, 7.0 10
3
,
0.01, 0.02, 0.03, 0.05, 0.1 and 0.7). All models, corre-
sponding to the various levels of this work, TKI refer-
ence model [18], pre-tabulated progress variable re-
action rate TKI model without considering turbulence
and the nal TKI-PDF model including turbulence ef-
fects were implemented into the IFP-C3D engine CFD
code.
VALIDATION AGAINST LIF EXPERIMENTS
In this section, validation tests of the TKI-PDF model
against available LIF experimental results are pre-
sented. Visualization experiments in a high pres-
sure, high temperature combustion cell (gure 7) de-
signed to reproduce thermodynamic conditions simi-
lar to those of Diesel engines were performed at IFP
by Bruneaux et al. [28]. The gas in the cell was
heated and pressurized using a pre-combustion tech-
nique in order to rise the pressure and temperature
inside the cell before injection. The liquid fuel was
injected when the desired levels of pressure and tem-
perature, here 61 bar and 800K, are attained. In-
jection pressure was kept at 1200 bar. Simultane-
ous Laser Induced Fluorescence (LIF) of OH radicals
as well as formaldehyde radicals were carried out on
combusting Diesel sprays. During the experiments,
the pressure increase inside the cell was recorded by
a pressure sensor. LIF-OH radicals visualisation en-
ables tracing the localisation of reaction zones where
a large amount of OH radical is present. The LIF-
355 technique is a good indicator of auto-ignition pre-
cursors like formaldehyde. The experimental results
used here were already presented extensively in ref-
erence [28]. Details about the high pressure test
rig, measurement techniques and experimental pro-
cedures are omitted here and can be found in refer-
ence [28]. Only the model performance on turbulent
auto-ignition prediction in the case of realistic Diesel
like reactive sprays is discussed.
Image 9(a) presented in gure 9 represents iso-
contours of the fuel reaction rate calculated by the
present model during auto-ignition (

AI
) superposed
over the calculated average fuel reaction rate eld at
time t
i
= 0.6 ms after start of injection. The color
scales of the average fuel reaction rate and those of
Figure 7: Experimental setup.
auto-ignition alone are shown in the same gure. Im-
age 9(b) shows the iso-contours of the fuel reaction
rates that correspond to diffusion combustion (

DF
).
The color scale for the iso-contours of both quantities

AI
and

DF
in images 9(a) and 9(b) are same and
is labeled as OmegaAI. Image 9(c) corresponds to
the average LIF355 data at t
i
= 0.6 ms. 22 images
taken at this time step were used to obtain the av-
erage. LIF 355 uorescence data of formaldehyde
tracers may not be directly comparable to the cal-
-1 0 1 2 3 4 5
Time (ms)
61
61.2
61.4
61.6
61.8
62
62.2
P
r
e
s
s
u
r
e

x
1
0
5

P
a
Experiment
C3D - Ref
C3D - New, With turb
Figure 8: Mean pressure evolution : comparison with
experiment and modeling in a high pressure combus-
tion visualisation cell.
culated mean fuel reaction rates. However, dividing
this mean quantity into auto-ignition, premixed and
diffusion burn components may allow us to follow in-
dividual energy release. Since LIF experiments with
formaldehyde tracers are considered as a good indi-
cator of precursors of ignition [28], its uorescence
signal may be regarded as auto-ignition sites. All the
images presented in this section correspond to an ob-
servation window of 40mm73.3mm. An imaginary
grid of size 1221 is superposed over the calculated
images for easier interpretation. In the images of re-
action rate contours, outer envelope in black contour
signify the extreme envelope where reaction rates are
zero, meaning that no combustible fuel air mixture ex-
ists beyond this contour.
Figure 8 shows a comparison between the measured
and the calculated averaged pressure trace inside the
constant volume combustion cell. The empty squares
represent the measured values. It can be observed
that the ignition event is well predicted by the pro-
posed model, particularly the combustion initiation.
The reference model predicts longer ignition delay as
compared to the measured value. It appears from the
iso-contours of images 9(a) and 9(b) that at 0.6 ms
combustion by auto-ignition mode is dominant, and
therefore no intense reaction rate contours in diffu-
sion mode (

DF
) found in image 9(b) in the down-
stream of the jet. This is also in agreement with the
start of ignition shown in gure 8. However, the model
predictions about spatial features of the experiments
like length of reaction zone are less convincing. The
spray parameters used in spray modeling for simula-
tion may need to be veried as the spray penetration
in model predictions seems to be slightly higher. In
brief, the TKI-PDF model predictions agree reason-
ably good with LIF 355 experiments (iso contours in
gure 9(a) compared to the eld in gure 9(c)) which,
during the early stages of combustion, are represen-
tative of auto-ignition sites [28].
Comparisons at time instant t = 1.2ms after start of
injection are shown in gure 10. The auto-ignition
phase is almost complete around 0.8ms. Therefore,
no reaction rate contours are observed on the images
corresponding to

AI
. By this time, combustion is well
established and proceeds through a diffusion mode
which is also accounted for in ECFM3Z [1]. Super-
position of the auto-ignition and diffusive combustion
reaction rates over the average reaction rate eld (im-
ages 10(a) and 10(b)) show that at this instant, dif-
fusion ame is the dominant mode. Image 10(c) cor-
responds to the average LIF OH data. Notice that
the combustion model reproduces the global reactive
structure reasonably good. No intensive auto-ignition
reaction rate contours are observed except in the up-
stream end where considerable auto-ignition reaction
(a) TKI-PDF (
e

AI
) (b) TKI-PDF (
e

DF
) (c) LIF355
Figure 9: Calculated iso contours of average reaction rates during auto-ignition and diffusion combustion superposed
over the average reaction rate at t
i
= 0.6 ms (Fig. 9(a) and 9(b)). Average LIF355 data at t
i
= 0.6 ms (Fig. 9(c)).
(a) TKI-PDF (
e

AI
) (b) TKI-PDF (
e

DF
) (c) OHLIF
Figure 10: Calculated iso contours of average reaction rates during auto-ignition and diffusion phase combustion
superposed over the average reaction rate at t
i
= 1.2 ms (Fig. 10(a) and Fig. 10(b)). Average LIF OH data at t
i
= 1.2
ms (Fig. 10(c)).
contours are observed at the earlier stages of auto-
ignition. Diffusive phase combustion is less dominant
in this zone. At the downstream end, inside the vapor
jet, diffusion combustion is dominant as high intensive
reaction rate contours in diffusive combustion mode
can be noticed in image 10(b).
ENGINE VALIDATION TESTS
The TKI-PDF auto-ignition model incorporating the
detailed chemical kinetics and the turbulent mixing
effects has been applied to conventional Diesel en-
gine combustion as well as HCCI engine combustion.
Available experimental pressure versus time evolu-
tion proles were compared with simulation results
(TKI-PDF and reference model of Colin et al. [18]) for
the conventional Diesel engine congurations whose
specications are detailed below.
Table 2: Conventional Diesel Engine specication.
Combustion mode Diesel
(Conventional)
Bore 0.085 m
Stroke 0.088 m
Connecting rod length 0.0145 m
Intake valve opening TDC
Intake valve closure 146
BTDC
Exhaust valve opening 140
ATDC
Injector hole diameter 14810
6
m
spray angle 152
Table 3: Test conditions.

Mode Diesel Diesel
(Conven.) (Conven.)
Run A B
Speed (rpm) 1640 2500
Injection strategy single triple
SOI (
BTDC) 6. 44. (pilot)

(
BTDC) 9. (main)
(
ATDC) 9. (post)
Inj. mass (g) 0.0144
Inj.duration (
) 8.03
F/A equiv. ratio 0.67
EGR Rate (%) 31
Swirl 2.8
CONVENTIONAL DIESEL - SINGLE INJECTION:
A part load conventional Diesel engine conguration
was rst tested. Calculations are performed on a
wedge shaped mesh, one sixth of the combustion
chamber. The engine was mounted with an IFP direct
injection engine bowl and the specications are iden-
tical to those described in [29] which are given in ta-
ble 2. The test operating conditions are summarised
in table 3. The injection and spray models are de-
tailed in the work of Beard et al [29]. Figure 11(a)
-10 0 10 20 30
CA (deg.)
50
60
70
P
r
e
s
s
u
r
e

1
0
5

(
P
a
)
Exp with combustion
C3D - Ref
C3D - New, w/o turb
Diesel engine combustion, N= 1640 rpm, X
res
= 31%
(a)
-10 0 10 20 30
CA (deg.)
0
50
100
150
H
e
a
t

R
e
l
e
a
s
e

R
a
t
e

(
J
/
d
e
g

C
A
)
Exp with combustion
C3D - Ref
C3D - New, w/o turb
(b)
-10 0 10 20 30
CA (deg)
0
0.2
0.4
0.6
0.8
B
u
r
n
e
d

m
a
s
s

f
r
a
c
t
i
o
n
Experiment
C3D - Ref
C3D - New, with turb
C3D - w/o turb
(c)
Figure 11: Three dimensional simulations of a con-
ventional Diesel engine combustion: Comparison with
experimental and calculated pressure, heat release
rate and burned mass fraction proles obtained with
the TKI-PDF model and the IFP-C3D reference ver-
sion.
shows the measured average cylinder pressure pro-
le compared with the calculated ones. Simulations
were made with the reference model (C3D-Ref), the
proposed model without turbulence effects (S = 0:
C3D-New, w/o turb), and the TKI-PDF model with tur-
bulence effects (C3D-New, with turb). Computed heat
release rate and burned fuel mass fraction proles are
compared with experimental results presented in g-
ures 11(b) and 11(c).
It can be seen from these gures that the proposed
model without turbulence effects predicts the auto-
ignition delay slightly earlier than the other models.
However, pressure magnitude is better predicted with
the proposed model when turbulence effects are not
included. As seen from gure 11(b) the premixed
heat release hike is reproduced better at the appro-
priate ignition timing with the TKI-PDF model when
accounting for turbulence effects. This is also seen in
the burned fuel mass fraction proles in gure 11(c).
The burned fuel mass fraction evolution calculated by
the reference model is comparatively lower than the
experiments and hence the pressure and associated
heat release. Compared to the reference model pre-
dictions, the TKI-PDF model shows a noticeable im-
provement of the average pressure evolution in terms
of maximum pressure and expansion stroke pressure
evolution.
CONVENTIONAL DIESEL - PILOT/MAIN/POST IN-
JECTION: The TKI-PDF auto-ignition model was
also tested in a conventional part load Diesel engine
conguration running at 2500rpm with a split injection
strategy which comprise of an early pilot, a main and
a post injections as given in the table 3. Measured
and calculated average pressure evolutions, heat re-
lease rate and burned mass fraction proles are com-
pared and given in gure 12. It appears that the pro-
posed model shows only small improvements over the
reference model. Heat release rate calculated using
the proposed model with turbulence effects predicts
better ignition event due to pilot injection and the suc-
cessive injections as seen in gure 12(b). However,
the magnitude of heat release is higher as compared
to measurements. This can also be noticed in burned
fuel fraction rates plotted in gure 12(c). Whereas the
burn out due to pilot injection is shifted towards right
when the proposed model is used excluding turbu-
lence effects. This shows that the TKI-PDF model is
able to reproduce the experimental results in terms of
auto-ignition delay and inuence of the early pilot in-
jection and it is necessary to take turbulent effects into
account (S = O) in auto-ignition chemistry. However,
in this particular case, the peak pressure is slightly
over predicted by all the models.
-20 -10 0 10 20 30 40 50
CA (degree)
20
40
60
80
100
P
r
e
s
s
u
r
e

(
b
a
r
)
Experiment
C3D - Ref
C3D - New, w/o turb
Diesel combustion : N= 2500 rpm, X
res
= 21.28%
(a)
-30 -20 -10 0 10 20 30 40 50
CA (deg.)
-20
0
20
40
60
H
e
a
t

R
e
l
e
a
s
e

R
a
t
e

(
J
/
d
e
g

C
A
)
Exp with combustion
C3D - Ref
C3D - New, w/o turb
(b)
-30 -20 -10 0 10 20 30 40 50
CA (degree)
0
0.2
0.4
0.6
0.8
1
B
u
r
n
e
d

m
a
s
s

f
r
a
c
t
i
o
n
Experiment
C3D - Ref
C3D - New, w/o turb
Diesel combustion : N= 2500 rpm, X
res
= 21.28%
(c)
Figure 12: Three dimensional simulation of a con-
ventional multiple injection Diesel engine combus-
tion: Comparison between experimental and calcu-
lated pressure proles with the TKI-PDF model and
the IFP-C3D reference version.
APPLICATION TO HCCI COMBUSTION: The ulti-
mate objective of this work is to produce a model able
to compute Diesel HCCI combustion. First tests were
made with a HCCI engine, based on Narrow Angle
Direct Injection (NADI
TM
) [30] concept, developed
at IFP. Being a dual mode concept, NADI
TM
, uses
conventional combustion mode at full load and HCCI
combustion at part load. A test conguration with a
compression ratio of 14 with high EGR levels, running
at 1500 rpm and a global equivalence ratio of 0.73
with 50% residual gases dilution is considered for val-
idation. This test case is a conceptual one where the
experimental results are presently not available. The
average pressure traces calculated using the TKI-
PDF model with and without turbulence effects and
including turbulence effects were compared to the ref-
erence model in gure 13(a). Corresponding burned
fuel mass fraction proles are shown in gures 13(b).
In this case, the calculated ignition delays with differ-
ent versions of the TKI-PDF model are longer than
those obtained with the reference model. This gure
shows a signicant inuence of considering chemical
kinetics and turbulence effects on the onset of com-
bustion in HCCI engine simulations. However, the
prediction capability of the models needs to be as-
sessed with experimental values of this conguration.
The above results indicate an inuence of chemistry
and its interactions with turbulence in terms of auto-
ignition delay predictions even when critical HCCI test
congurations like the one in gure 13 are studied:
Low load, low engine velocity and very high levels of
exhaust gas dilution. Adding to possible difculties in
the mixture description, the accuracy on the start of
combustion might eventually be improved by consid-
ering the local progress variable uctuations (temper-
ature), which are not considered in the current model.
Vervisch et al. and Domingo et al. [5, 31] stated that
the contribution from this progress variable uctua-
tions are non negligible in premixed ame combustion
modeling. Since auto-ignition is a highly temperature
sensitive process, it is not excluded that temperature
uctuations may also play an important role. More-
over, the proposed model only concerns auto-ignition
conditioned in the mixed unburned gases zone of the
ECFM3Z diagram. Post-oxidation or diffusion ame
model may also have to be reviewed in future.
SUMMARY AND FUTURE PLANS
A new auto-ignition model TKI-PDF, including tabu-
lated chemical kinetics and the turbulence interac-
tions is proposed. The model has been developed
in two stages. In the rst stage, detailed chemistry
description for auto-ignition modeling is addressed.
-40 -30 -20 -10 0 10 20 30 40 50
CA (degree)
10
20
30
40
50
60
P
r
e
s
s
u
r
e

(
b
a
r
)
C3D - Ref
C3D - New, w/o turb
HCCI engine combustion : Bowl = IFP-NADI, N=1500 rpm, X
res
= 50%
(a)
-50 -40 -30 -20 -10 0 10 20 30 40 50
CA (deg)
0
0.2
0.4
0.6
0.8
1
B
u
r
n
t

f
u
e
l

m
a
s
s

f
r
a
c
t
i
o
n
C3D - Ref
C3D - New, w/o turb
HCCI engine combustion : Bowl - IFP-NADI, N= 1500 rpm, X
res
= 50%
(b)
Figure 13: Three dimensional simulation of HCCI en-
gine combustion: Comparison with calculated pres-
sure proles using the TKI-PDF model and the IFP-
C3D reference version.
A tabulation method based on the progress variable
reaction rates is used to characterise the chemical ki-
netics during the entire process of auto-ignition. Com-
plex chemistry solutions under constant volume are
used to construct the lookup table. Progress variable
reaction rates are extracted from this database de-
pending on the local thermodynamic conditions inside
the cell. This development stage is validated in ho-
mogeneous, adiabatic conguration at constant and
variable volume combustion. The results obtained by
the model are found in good agreement with SENKIN
results. It was observed that constant volume sim-
ulations are more appropriate, if a progress variable
based strategy is chosen for auto-ignition chemistry
tabulation.
In the second stage, a new mixing model in ECFM3Z
combustion model is proposed. Mixing process in the
earlier versions of ECFM3Z model is dened based
on a turbulent characteristic time scale. This has
been improved further by a rened description follow-
ing presumed mixture fraction PDF,

P(Z) calculated
from its rst and second moments. A balance equa-
tion for mixture fraction

Z and a modeled transport
equation for its variance

Z
2
are solved. In order to
introduce the turbulent mixing effects on auto-ignition,
the same presumed pdf approach is followed to cal-
culate the average progress variable reaction rate

c
.
Instantaneous local reaction rates are integrated with
a beta pdf over mixture fraction surface, resulting in
a nal lookup table with segregation factor S as an
additional turbulence derived ingredient into the data
base.
The complete closure is then validated against LIF
OH and LIF 355 experiments in a constant volume
combustion cell. A high pressure Diesel like spray
has been used for the LIF experiments. Model pre-
dictions are consistent with experimental results. First
occurrence of auto-ignition sites as well as ignition
timing are in good agreement. Validation tests were
nally performed in conventional Diesel and HCCI
engine congurations. The results obtained using
the TKI-PDF model are globally in agreement with
experimental data and present in most cases im-
provements when compared with the reference auto-
ignition model (tabulated ignition delays plus seven
tabulated reaction progress rates). Future work con-
sists of taking into account the local progress variable
uctuations and the local temperature stratication.
Also the formation of pollutant species like CO during
auto-ignition, which can strongly inuence the model
performance as shown in [32] will be addressed.
REFERENCES
[1] Colin, O. and Benkenida, A., The 3-Zones
Extended Coherent Flame Model (ECFM3Z) for
computing Premixed/Diffusion Combustion, Oil &
Gas Science and Technology - Rev. IFP, Institut
francais du p` etrole, vol. 59, No. 6, 593-609, 2004.
http://www.ifp.fr/ifp/ifp RechRevue.jsp
[2] Kong, S.C. and Reitz, R.D., Use of Detailed
Chemical Kinetics to Study HCCI Engine Com-
bustion With Consideration of Turbulent Mixing Ef-
fects, Journal of Engg. for Gas Turbines and Power,
ASME Transactions, 124 pp 702-706, 2002.
[3] Kong, S.C., Marriott, C.D., Reitz, R.D. and Chris-
tensen, M., Modeling and Experiments of HCCI En-
gine Combustion Using Detailed Chemical Kinetics
with Multidimensional CFD, SAE paper 2001-01-
1026.
[4] Reveille, B., Kleemann, A. and Jay, S., Towards
even cleaner Diesel engines: Contribution of 3D
CFD tools, Oil & Gas Science and Technology -
Rev. IFP, Institut francais du p` etrole, vol. 61, No. 1,
43-56, 2006. http://www.ifp.fr/ifp/ifp RechRevue.jsp
[5] Vervisch, L., Hauguel, R., Domingo, P. and Rul-
laud, M., Three facets of turbulent combustion mod-
elling: DNS of premixed V ame, LES of lifted non-
premixed ame and RANS of jet-ame, J. Turbu-
lence 5 (4) pp 1-362004.
[6] Richard, S., Colin, O., Vermorel, O., and Vey-
nante. D., Development of LES models based on
the ame surface density approach for ignition and
combustion in SI engines, Proc. of the ECCOMAS
thematic conference on Computational Combus-
tion, Lisbon, Portugal, 2005.
[7] Dugu e, V., Gauchet, N. and Veynante. D., Applica-
bility of Large Eddy Simulation to the uid mechan-
ics in a real engine conguration by means of an
industrial code, SAE Paper 2006-01-1194, 2006.
[8] Zolver, M., Bohbot, J., Klahr, D. and Torres, A.
An unstructured parallel solver for multi-phase and
reactive ows in internal combustion engines com-
bustion problems, Parallel Computational Fluid Dy-
namics, ElsevierBV, Amsterdam, 2004.
[9] Zolver, M., Benkenida, A., Bohbot, J., Klahr,
D. and R eveill e, B., CFD tools at IFP for HCCI
engine simulations, 14
th
International Multidimen-
sional Engine Modeling Users Group Meeting at
the SAE Congress, Detroit, Michigan, March 7,
2004.
[10] Colin, O., Benkenida, A., Angelberger, C., A 3D
modeling of mixing, ignition, and combustion phe-
nomena in highly stratied gasoline engines, Oil
& Gas Science and Technology - Rev. IFP, Insti-
tut francais du p` etrole, vol. 58, 1, 47-62, 2003.
http://www.ifp.fr/ifp/ifp RechRevue.jsp
[11] Pope, S.B., Computationally efcient implemen-
tation of combustion chemistry using in situ adap-
tive tabulation, Combust. Theory Modelling 1 pp 41-
63, 1997.
[12] Maas, U. and Pope, S.,, Simplifying Chemical Ki-
netics: Intrinsic Low dimensional Manifolds in Com-
position and Space, Combust. Flame 88 pp 239-
264, 1992.
[13] Van Oijen, J.A., Lammers, F.A. and de Goey
L.P.H., Modeling of complex premixed burner sys-
tems by using Flamelet Generated Manifolds, Com-
bust. Flame 127 pp 2124-2134, 2001.
[14] Fiorina, B., Gicquel, O., Vervisch, L. carpentier,
S. and Darabiha, N., Approximating the chemical
structure of partially premixed and diffusion counter
ow ames using FPI amelet tabulation, Combust.
Flame 140 pp 147-160, 2005.
[15] Haworth, D.C., Wang, L., Kung, E., Veljkovic,
Plassmann, P.E. and Embouazza, M. 13
th
Inter-
national multidimensional engine modeling users
group meeting, 2003.
[16] Peters, N. Laminar diffusion amelet models in
non-premixed turbulent combustion, Prog. Energy
Combustion Sci. 10, pp. 319-339.
[17] Peters, N. Three dimensional modeling of NO
and Soot in DI Diesel engines using detailed chem-
istry based on the interactive amelet approach,
SAE paper 962057.
[18] Colin, O., Pires Da Cruz, A. and Jay S., De-
tailed chemistry based auto-ignition model includ-
ing low temperature phenomena applied to 3D en-
gine calculations, 30
th
international symposium on
combustion, Pittsburgh, The Combustion Institute,
2649-2656.
[19] Jay, S. and Colin, O., Fuel composition inu-
ence on auto-ignition in 3D engine simulations, 20
th
ICDERS Meeting, Montreal, Canada, July 31- Au-
gust 5, 2005.
[20] Subramanian, G., Colin, O., Pires da cruz, A.,
Vervisch, L. and Bruneaux, G., Modeling turbu-
lent mixing of an evaporating spray , 20
th
ICDERS
Meeting, Montreal, Canada, July 31- August 5,
2005.
[21] Curran, H.J., Gaffuri, P., Pitz, W.J. and West-
brook, C.K.,, A comprehensive modeling study of
n-heptane oxidation, Combust. Flame 114 pp 149-
177, 1998.
[22] Lutz, A., Kee, R. and Miller, J. A., SENKIN - A
Fortran program for predicting homogeneous gas
phase chemical kinetics with sensitivity analysis,
Technical report, Sandia National Laboratories, No.
SAND87-8248 UC-4.
[23] Pires Da Cruz, A., Three-dimensional modeling
of self-ignition in HCCI and conventional Diesel en-
gines, Combust. Sci. and Tech., 176 pp 867-887,
2004.
[24] Embouazza, M., Gicquel, O. and Darabiha, N.,
Modeling auto-ignition of HCCI engine by reduced
tabulated chemistry, Symp. on combustion, Mar-
rakech, 8-13, June 2003.
[25] Embouazza, M., Etude de lauto-allumage par
r eduction des sch emas cin etiques chimiques. Ap-
plication ` a la combustion homog` ene Diesel. Thesis
report, EM2C, Ecole Centrale Paris, 2005.
[26] Bray, K., Domingo, P. and Vervisch, L., The role
of progress variable in models for partially premixed
turbulent combustion, Combust. Flame 141 pp 431-
437, 2005.
[27] R eveillon, J. and Vervisch, L., Spray Vaporiza-
tion in Nonpremixed Turbulent Combustion Model-
ing: A Single Droplet Model, Combust. Flame 121
pp 75-90, 2000.
[28] Bruneaux, G., Aug e, M. and Lemenand, C., A
study of combustion structure in high pressure sin-
gle hole comman rail direct injection using laser in-
duced uorescence of radicals, Proc. COMODIA,
2004.
[29] B eard, P., Colin, O. and Miche. M., Improved
modelling of DI Diesel engines using sub-grid de-
scriptions of spray and combustion, SAE Paper
2003-01-0008, 2003.
[30] Walter, B., and Gatellier, B., Development of the
high power NADI
TM
concept using dual mode
diesel combustion to achieve zero NO
x
and partic-
ulate emissions, SAE Paper 2002-01-1744, 2002.
[31] Domingo, P., Vervisch, L., Payet, S. and Hau-
guel, R., DNS of a Premixed Turbulent V-Flame and
LES of a Ducted-Flame using a FSD-PDF subgrid
scale closure with FPI tabulated chemistry, Com-
bust. Flame, 143(4), pp. 566-586, 2005.
[32] Subramanian, G., Bounaceur, R., Pires da cruz,
A. and Vervisch, L., Chemical impact of CO and H
2
addition on the auto-ignition delay of homogeneous
n-heptane/air mixtures, Combust. Sci. and Tech.,
Accepted for publication.
CONTACT
Ganesan SUBRAMANIAN
Post-Doctorate Fellow
LMFN, UMR 6614 - CORIA
Campus du Madrillet - BP 8
76801 Saint Etienne du Rouvray, cedex, France
E-mail : ganesan.subramanian@coria.fr
Tel : +33 (0)2 32 95 98 15
Fax : +33 (0)2 32 95 97 80

2007 01 0150

Transféré par

Informations du document

Titre original

Copyright

Formats disponibles

Partager ce document

Partager ou intégrer le document

Options de partage

Avez-vous trouvé ce document utile ?

Ce contenu est-il inapproprié ?

Droits d'auteur :

Formats disponibles

2007 01 0150

Transféré par

Droits d'auteur :

Formats disponibles

400 Commonwealth Drive, Warrendale, PA 15096-0001 U.S.A. Tel: (724) 776-4841 Fax: (724) 776-0790 Web: www.sae.

Z) description. According to ECFM3Z (see g. 6),

S is the Eulerian vapour

P(Z, c)dZ dc (14)

Z, c, S) accommodates the detailed chemistry via the

Z)] for which 11 values were tabulated

Table 3: Test conditions.

BTDC) 6. 44. (pilot)

Vous aimerez peut-être aussi