SAE Paper ?
Modeling of Diesel Combustion and NO Emissions Based on a
Modified Eddy Dissipation Concept
Sangjin Hong, Dennis N. Assanis, Margaret S. Wooldridge, Hong G. Im
Copyright © 2004 Society of Automotive Engineers, Inc.
ABSTRACT
This paper reports the development of an improved
model of diesel combustion and NO emissions,
based on a modified eddy dissipation concept
(EDC), and its implementation into the KIVA-3V
multi-dimensional simulation. Compared to the
commonly used eddy break-up (EBU) model, the
EDC model allows more realistic representation of
the thin sub-grid scale reaction zone as well as the
small-scale molecular mixing processes, thereby
achieving higher fidelity of the simulation.
Realistic chemical kinetic mechanisms for n-
heptane combustion and NOx formation processes
are fully incorporated. In addition, a transition
model based on the normalized fuel mass fraction is
successfully implemented to reproduce ignition and
combustion processes accurately. Simulations are
performed for various engine speeds, injection
timings, and EGR content, and the results for the
basic engine performance agree well with the
experimental data. The predictions for NO
concentration also show a consistent trend with
experiments, demonstrating the improved predictive
capability of the present model for diesel engine
design and development.
The University of Michigan
Eric Kurtz
Ford Motor Company
Heinz Pitsch
Stanford University
INTRODUCTION
During the past century, the internal combustion
(IC) engines have evolved dramatically in terms of
their fuel efficiency and exhaust emissions
characteristics, primarily through extensive
experimental research and development. With
today’s rapid production cycles, however,
development of new engines through experimental
testing alone is costly and time consuming.
Moreover, the growing environmental concerns
about global warming and hazardous emissions
have led to the enforcement of even more stringent
regulations, and hence the need for an improved
understanding of diesel combustion and pollutant
formation processes. To this end, advanced
computational fluid dynamics (CFD) simulations of
engine reacting flow processes have emerged as a
complementary and efficient design tool for the
development of the next-generation engines [1-7].
Many of the early multi-dimensional CFD attempts
to predict engine combustion rates were conducted
using simplified chemistry [8-10]. Typically, global
reaction models with rate constants obtained from
experimental results were used to predict reaction
rates during the ignition phase [8]. During the
turbulent combustion phase, the reaction rates were
determined based on a fast chemistry assumption
[11]. Such simplified models, however, are only
applicable to the conditions at which the rate
constants were determined [13]. In addition, it has
been found that combustion models based on the
fast chemistry assumption can significantly over-
predict the reaction rates during the turbulent
combustion phase [4]. Furthermore, since pollutant
formation depends strongly on heat release rates
and the major and minor species concentrations,
simplified models without detailed chemistry are
limited in terms of potential for accurately
predicting emissions. Therefore, consideration of
detailed chemistry is crucial in developing a reliable
combustion model for engine emissions studies.
Another deficiency in earlier CFD modeling is that
the effects of mixing on ignition were neglected and
the transition between ignition and combustion was
abrupt. For example, Agarwal and Assanis [5]
employed detailed chemistry in predicting ignition
delay of natural gas combustion, where mixing
effects were neglected during the ignition phase. In
addition, transition from ignition to combustion was
estimated using a global parameter, such as fuel
burned mass, leading to an abrupt transition. Kong
and Reitz [3] incorporated turbulent mixing effects
in KIVA simulations by determining reaction rates
through characteristic times. Although this
approach resulted in an improved prediction, such
an empirical model may lead to unphysical
solutions, such as negative species concentrations,
because a chemical time scale based on a reference
species is applied uniformly to all species.
Under most practical operating conditions in direct
injection (DI) engines, chemical reaction is most
likely to occur within confined narrow zones
represented by flamelets, which are distorted and
stretched by the turbulent eddies. In this flamelet
regime, the thin reaction zone structure requires an
enormous demand on the grid resolution; hence it is
extremely difficult to capture all the details in a full-
scale engine simulation. To make the problem
amenable to CFD simulations, the eddy break-up
(EBU) model has been widely used in the past. In
the EBU model, chemical reaction is assumed to be
infinitely fast and only controlled by the mixing of
the fuel and oxidizer, which in turn is dictated by
the turbulent mixing process. Because of the
underlying simplifications, however, the EBU
model predicts combustion and emission
performance with limited success. More recently,
the flamelet model [14] has been applied to engine
simulations, by decoupling the chemical reaction
into a one-dimensional mixture fraction space,
which is subsequently input into the 3-D turbulent
mixing field solutions. While more physically
based, this flamelet approach tends to be quite
expensive when multiple flamelets need to be
considered.
In this paper, we adopt a modified eddy dissipation
concept (EDC) as a reasonable compromise
between the EBU and the flamelet models. Unlike
the EBU model, the EDC model captures the
characteristics of the thin reaction zone by
decomposing each computational cell into a narrow
“reaction zone” and the non-reacting “bulk zone”
where turbulent mixing and transport occur.
Therefore, the chemistry and mixing are effectively
decoupled to allow the use of finite-rate detailed
chemistry in the reaction zone, yet the reaction zone
does not need to be solved in a separate mixture
fraction space.
Our earlier study [15] of the EDC model applied to
a natural gas engine demonstrated excellent
predictive capability of the model in combustion
and for qualitative trends in soot formation. One
limitation of the previous study was the lack of
quantitative experimental data for comparison
purposes, particularly for soot formation. In the
present study, the EDC model is extended to
consider n-heptane as a surrogate fuel for diesel
engines, and the modeling results are compared
with engine testing data. In the following sections,
the basic concept of the EDC model and some new
modifications are described. Results of the model
predictions for selected cases of engine operating
conditions and comparison with experimental
measurements are then presented.
COMPUTATIONAL SUB-MODELS
For the diesel combustion simulation, KIVA-3V
[16] has been adopted and modified to incorporate
CHEMKIN-II [17] for reaction source term
evaluations and CEA [18] for equilibrium
calculations. A stiff ODE solver, LSODE, is linked
to KIVA3V to integrate the species and energy
equations involving detailed chemical reactions and
transport. As a chemical mechanism for a surrogate
diesel fuel, a skeletal mechanism of n-heptane
developed by Pitsch [19] with 44 species and 113
steps is used.
To reproduce the ignition and subsequent
combustion processes, various physical submodels
are introduced, as described below.
IGNITION
The key assumption used in the ignition model is
that in each computational cell, turbulent mixing is
sufficiently rapid (i.e. the Damköhler number is
small) during the ignition stage, such that ignition is
controlled by chemical reaction with minimal
effects due to mixing. Therefore, the reaction rate
for each species m in each cell is computed based
on the cell-averaged temperature and species
concentration using:
L ⎛ ⎛ N
ω& m ,Ignition = ∑ ⎜ (ν "mn −ν 'mn )⎜⎜ k fn ∏ [X m ]ν mn
′
− krn ∏ [ X m ]ν mn
⎜
n =1 ⎝ ⎝ m =1
(1)
where ν " mn and ν ' mn are the stoichiometric
coefficients of the reactions, kf and kr are the
forward and reverse rate constants, respectively, and
Xm is the molar concentration of species m. The
reaction rates during the ignition period are directly
calculated using CHEMKIN-II with the skeletal n-
heptane mechanism.
TURBULENT COMBUSTION
A modified eddy dissipation concept model is
developed and implemented as a physical subgrid
level model for turbulent combustion. The
modified EDC model accounts for the effects of
turbulent mixing on combustion. Recognizing that
the chemical reaction occurs within a thin confined
reaction zone which is typically smaller than the
size of the numerical grid, the original EDC model
[20] divides the computational cell into two sub-
zones: the fine structure and the bulk gas zone.
Figure 1 shows a schematic of a computational cell
based on the EDC model. Chemical reactions occur
only in the fine structure where reactants are mixed
at the molecular level at sufficiently high
temperatures. In the bulk gas zone, only turbulent
mixing takes place (without chemical reaction),
thereby transporting the surrounding reactant and
product gases to and from the fine structure. The
coupling between the fine structure and the bulk gas
zone interactively affects the overall combustion
rate. The fine structure is not resolved in detail.
Only the size of the fine structure is calculated
using a prescribed equation proposed by Magnussen.
Therefore, the EDC model effectively captures the
two essential characteristics of the combustion
process: chemical reaction and mixing, without
having to resolve the sub-grid scale fine structures.
The time integration of the conservation equations
proceeds as follows. At the beginning of each time
step, all the scalar variables in the fine structure are
set to be at equilibrium conditions, which are
determined using the cell-averaged conditions.
Similarly, all the scalar variables in the bulk gas
zone are determined based on the cell-averaged
conditions. Subsequently, the interaction between
the fine structure and the bulk gas zone is integrated
using the governing equations of the EDC model.
N ⎞⎞ At the end of each time step, the states of the fine
′′ ⎟ ⎟
m =1
⎟⎟
⎠⎠ structure and the bulk gas zone are updated.
Figure 1: Schematic of a computational cell
structure based on the EDC model.
In the current work, the original EDC model
proposed by Magnussen is modified to accurately
predict the unsteady characteristics of diesel engine
combustion processes. As mentioned earlier, we
have previously developed and implemented a
modified EDC model for computational studies of
natural gas engine operating conditions [15]. A
detailed description of the formulation and relevant
parameters can be found in that work, so only some
key steps will be summarized here.
As the original EDC model was developed for
steady state conditions, unsteady terms were
incorporated into the governing equations for the
fine structure and the bulk gas zone [15]. The
modified EDC governing equations for the fine rates in the current work. It is anticipated that the
structures are: reaction rate is dominated by the ignition process
during the early ignition phase. After the initial
dYm* ω& * W ignition transient is complete, the turbulent
dt
=−
1 *
τr
(
Ym − Ym + m * m ,
ρ
) (2) combustion model should dominate. The transition
from ignition to combustion is expected to occur
when sufficient radical growth and thermal runaway
1 ⎡1 hm* ω& *mWm ⎤
∑ Y (h )
dT * M M
are achieved [21]. Using the reaction rate for
= * ⎢ − hm* − ∑ ⎥, (3)
C p ⎣τ r
m m
dt m =1 m =1 ρ* ⎦ species m determined by the ignition and the EDC
turbulent combustion models (Eqs. (1) and (5)), we
where * represents the fine structures and bar introduce the transition parameter, α, such that the
overall reaction rate is determined as a linear
represents the cell-averaged values. Ym , hm , ω& m ,
combination of the two reaction rates,
and Wm are the mass fraction, the enthalpy, the
reaction rate, and the molecular weight of species ω& m = (1 − α ) ⋅ ω& m, Ignition + α ⋅ ω& m , EDC (6)
m, respectively. C p is the heat capacity, and ρ is
the density of the gas mixture. The residence time, The transition parameter α represents the progress
τr, during which the species remain in the fine of the ignition-controlled reaction (α = 0) toward
structure is expressed as: the combustion-controlled reaction (α = 1). In our
previous work, we used an abrupt transition
τr =
(1 − χγ ) ,
*
(4)
between the ignition and turbulent combustion
m& * models [15]. In this study, we assume that the
transition is dictated by the amount of the reactants
where m& ∗ is the mass exchange rate between the remaining in each cell. Based on this approach, a
fine structure and the bulk gas zone, γ ∗ is the mass normalized fuel mass fraction, β, is introduced as
fraction occupied by the fine structure, and χ
Y f − Y f ,eq
represents the fraction of the fine structure that β= (7)
reacts. Y f ,mix − Y f ,eq

The solution to the equations of the fine structure
determines its state conditions. Assuming that
chemical reactions take place only in the fine
structures, the net mean species reaction rate for the
transport equation is given by:
where Y f ,mix is the cell-averaged fuel mass fraction
assuming only mixing occurs with no fuel
oxidation. Y f ,eq is the cell-averaged fuel mass
fraction when the same mixture is allowed to reach
an equilibrium state at the cell-averaged state

ω& m ,EDC =
ρ χγ * *
τr
(
Ym − Ym . ) (5)
conditions. Y f ,eq is calculated using the CEA
equilibrium code. Y f ,mix is a function of the
equivalence ratio only, while Y f ,eq depends
The reaction rates in the fine structure are
determined using the CHEMKIN II subroutines that additionally on temperature and pressure. Figure 2
are interfaced with the KIVA-3V code. In this shows the possible range of actual Y f values
study, we assume that the entirety of the fine (shown in the shaded area) that may be present
structure reacts, hence χ is set to unity in Eqs. (4) when the complete range of mixture equivalence
and (5). ratios are considered.

IGNITION-COMBUSTION TRANSITION For a given cell, during the course of ignition and
combustion, the fuel mass fraction can change from
Both the ignition and combustion models described the limiting value defined by frozen chemistry (i.e.
above are used in the determination of the reaction Y f ,mix ) to the limiting value defined by complete
reaction (i.e. Y f ,eq ). The limits correspond to the
normalized fuel mass fraction of β = 1 and β = 0,
respectively, according to Eq. (7) .
Figure 2: Schematic indicating the range of possible
Y f values as a function of equivalence ratio. Figure
reproduced from [15] for methane fuel.
Based on the definition of β, the transition
parameter α is defined as:
⎧ 0 if β > β i
⎪⎪ β − β
α =⎨ i if β i > β > β f (8)
⎪ βi − β f
⎪⎩ 1 if β < β f
where βi and βf represent the starting and ending
points of transition, respectively. The values for βi
and βf are numerical constants, and appropriate
values for βi and βf are explored as part of this study.
Figure 3 shows how the transition parameter, α,
varies as the normalized fuel mass fraction, β,
varies for arbitrary values of βi and βf . Note that
the formulation for the reaction rate (Eq. (6)) based
on the transition parameter allows a numerically
smooth and physically realistic transition process
from ignition to turbulent combustion.
VALIDATION OF REACTION MECHANISM
In this study, n-heptane is used as a surrogate for
diesel fuel, due to its similar cetane number. Prior
to adopting the skeletal mechanism used in this
study, several reaction mechanisms for n-heptane
were investigated [22, 23, 24, 25], including the
mechanism of Pitsch [19]. To validate the reaction
mechanisms, numerical simulations were performed
to reproduce the shock tube experiments by Ciezki
and Adomeit [26], in which ignition delays for
premixed n-heptane/air mixtures were measured.
The ignition delays were predicted using constant
volume, homogeneous ignition simulations using
SENKIN [27]. We found that, for all the reaction
mechanisms considered, our predictions agree with
the experimental measurements within a similar
range of error (almost 80% error occurs at
temperature lower than 800K and pressure of 41 bar
condition). Therefore, the choice of mechanism
was based upon two criteria: the size of the
mechanism and the numerical stiffness of the
mechanism. The size of the mechanism affects the
simulation time by increasing the number of species
transport equations. The stiffness affects the
simulation time by increasing the number of time
steps required to integrate the equations by a unit
physical time. After extensive test calculations, we
found that the skeletal mechanism developed by
Pitsch was reasonable in terms of these criteria,
while showing good predictive capabilities for
ignition delay over wide temperature and pressure
ranges.
Figure 4 is a comparison of the predicted and
measured values for the ignition delays. The
numerical results were obtained using the skeletal
mechanism for various pressure and temperature
conditions with a fixed equivalence ratio (φ = 1).
The predictions agree with the experimental data
both qualitatively and quantitatively, reproducing
the negative temperature coefficient (NTC) regime
with very good agreement.
Figure 3: Variation of the transition parameter, α, as
a function of the normalized fuel mass fraction, β .
 3
10
Exp ( P = 13.5 bar )
Pitsch ( P = 13.5 bar )
10
2 Exp ( P = 30 bar )
Total ignition delay (ms)

Pitsch ( P = 30 bar )
Exp ( P = 41 bar )
Pitsch ( P = 41 bar )
1
10

100

-1
10 Figure 5: The computational mesh structure of the
combustion chamber at TDC.
-2
10
0.8 0.9 1.0 1.1 1.2 1.3 1.4 1.5
1000/T (1/K) RESULTS AND DISCUSSIONS
Figure 4: Comparison of ignition delays predicted
using the skeletal mechanism developed by Pitsch Sensitivity Analysis
[19] with experimental measurements of Ciezki and
Adomeit [26] for various temperature and pressures There are several parameters appearing in the
conditions (φ = 1). ignition, combustion, and transition models which
need to be determined before starting a parametric
ENGINE SIMULATION DETAILS study of the engine operating conditions. In this
work, a specific simulation case was selected from
Using the validated skeletal kinetic mechanism for the ranges shown in Table 1 and used to assess the
n-heptane and the ignition model combined with the sensitivity of the modeling parameters such that
modified EDC model, KIVA simulations are optimal values for the parameters can be determined.
performed for a light-duty diesel engine operating at The results of the sensitivity analysis as well as the
steady state conditions. The engine parameters and method for selecting the parameters are presented
operating conditions are provided in Table 1. below. Once a reasonable set of such parameters
were decided, no further adjustments were made
throughout the remainder of the computational
Operating Conditions analysis. The operating conditions for the
Speed (RPM) 1250 / 1500 / 1750 sensitivity analysis (Case 1) are EGR = 0 %,
EGR (%) 0 ~ 25 injection timing = 3° ATDC and fuel mass = 0.03 g.
Injection timing
-7 ~ 4 In determining the various model parameters, the
(°ATDC)
Fuel mass (g) 0.01 ~ 0.05 first issue encountered is to determine the initial
conditions for the fine structure in each cell at the
Modeling Choices beginning of each time step. The original EDC
Injection Model TAB model was developed for steady-state combustion
Turbulence Model RNG Based k-ε systems, therefore initial thermodynamic conditions
Cylinder Wall Heat Flux Fixed wall temperature of the fine structure do not affect the results. In the
transient engine simulations, however, the initial
Table 1: Engine parameters and simulation
conditions for the fine structure are important as
conditions
they determine the subsequent reaction rates.
The engine mesh geometry is shown in Figure 5.
To estimate the initial conditions for the fine
Because a six-hole injector is implemented in the
structure, the most accurate method would be to
cylinder, a 60° sector mesh is used for the solve additional transport equations for the
calculations. Periodic boundary conditions are quantities inside the fine structure. Since this is a
assumed in the azimuthal direction. A single three- computationally demanding process, in the present
dimensional sector consists of approximately 5100 study the initial conditions are estimated based on
cells at TDC. the cell-averaged quantities provided by KIVA-3V.
In doing so, we may estimate the initial conditions
for the fine structure by the cell-averaged quantities,
or alternatively by the equilibrium condition based
on the cell-averaged quantities. The former
effectively implies a rapid mixing model, i.e. the
fine structure conditions are completely
homogenized with the bulk gas zone at every time
step. On the other hand, the latter implies that the
fine structure experiences vigorous combustion (i.e.
a rapid chemistry model), which appears to be a
more reasonable assumption.
90
Experiment
with Mean quantities
with Equilibrium quantities
60
Pressure ( bar )
30
0 0
-180.0 -120.0 -60.0 0.0
CA
Figure 6: Effects of different initial conditions for
the fine structure on the predicted cylinder pressure
for engine simulation conditions of Case 1
The two initial condition strategies are compared in
Fig. 6, where the cylinder pressure variation is
plotted through a cycle. The results show that the
initial conditions based on the cell-equilibrium
conditions yield better agreement with the
experimental data, confirming the expectation that
the fine structure maintains a near equilibrium
condition. Note that, since the fine-structure
conditions will eventually approach those of the
final equilibrium product, the two initial conditions
will not affect the long-time behavior of the solution.
However, in engine simulations the duration of the
chemistry and mixing events are finite, hence the
initial conditions affect the overall outcome of the
predictions as demonstrated in Fig. 6.
Additional important parameters are associated with
the transition model. As expected from Eqs. (6)-(8),
changes in the starting and ending points of
transition, βi and βf, can affect the overall reactivity
of the system. To evaluate the effects of the
transition parameters on the reaction rates during
the combustion process, the cylinder pressure
variations predicted for different values of βi and βf
were explored. To isolate the effects of each
parameter, one parameter was set at a constant
value while the other was varied for this exercise.
Note that βi represents the point at which the
turbulent mixing starts to affect the reaction rates,
and βf represents the end of the ignition model, such
that combustion is entirely controlled by the
interaction between the fine structure and the bulk
gas zone.
100
Experiment
β = 0.101 - 0.1
i
80 β = 0.5 - 0.1
i
β = 0.7 - 0.1
Pressure ( bar )
60
40
20
60.0 120.0 180.0 -60.0 -40.0 -20.0 0.0 20.0 40.0 60.0
CA
Figure 7: Effects of βi on the cylinder pressure
variation through a cycle.
It was found that the results for cylinder pressure
were little affected by different values of βf. On the
other hand, the onset of the turbulent combustion
model, βi, showed a significant impact on the
overall prediction. To explore this effect further,
three values for βi were tested while βf was fixed at
0.1. The results are presented in Figure 7. Note
that the ignition delay (characterized by the rapid
pressure rise) is advanced as βi increases, because
the intense turbulent mixing and combustion are
initiated at an earlier time. Since the initial
conditions for the fine structure are determined by
the equilibrium calculations, an earlier action of the
combustion model always tends to advance the
ignition delay and rapid pressure rise. It is
interesting to note that a slightly higher peak
pressure is achieved with a lower value of βi. This
results from the fact that a longer ignition delay
causes a higher heat release rate during the
premixed combustion phase.
To assess the effect of βi on heat generation, the
computed heat release rate is compared with
experimental determinations. Since the heat release
rate is difficult to measure, a net apparent heat
release rate is defined from the experimentally and
computationally measured pressure time history and
the piston displacement profile:
dQ n γ dV 1 dp
= p + V
dt γ − 1 dt γ − 1 dt
where Qn is the net apparent heat release rate, p is
the cylinder pressure, V is the cylinder volume, and
γ is the specific heat ratio. Equation (9) is taken
from [28] in which γ = 1.35 is recommended as an
appropriate value at the end of the compression
stroke, and γ = 1.26 – 1.3 is recommended for the
burned gas. In this study, γ = 1.325 is used.
15000
Apparent net heat release rate ( J/CAD )
Experiment
β = 0.5, β = 0.1
i f
11000 β = 0.7, β = 0.1
i f
7000
3000
-1000
-10.0 0.0
Figure 8: Nominal heat release rate calculated using
Eq. (9).
The comparison of the nominal heat release rate
with the predicted heat release rate is shown in
Figure 8. The results clearly show that the ignition
delay is advanced as the value for βi is increased.
When the ignition delay is defined as the time from
start of fuel injection to the point of maximum heat
release, it is found that the ignition delay for βi =
0.7 is shorter than that for βi = 0.5, which is
consistent with the result of ignition delay defined
using pressure rise.
In contrast to the peak pressure behavior shown in
Figure 7, Figure 8 indicates that the maximum heat
release rate decreases as βi increases. It appears
that this behavior is strongly related to the ignition
delay. A longer ignition delay implies a longer time
for mixing of the fuel injected into the cylinder
chamber with the surrounding air. The degree of
this premixing determines the strength of the
premixed combustion phase after it is ignited.
Therefore, the case with βi of 0.5 produces a higher
peak value for the heat release rate compared to the
case with βi of 0.7.
(9)
Parametric Studies
Based on the sensitivity studies, two key decisions
were made regarding the model parameters. The
initial conditions of the fine structure were set as the
equilibrium values at each time step, and the
transition parameters were set as βi = 0.7 and as βf
= 0.1. These parameters were adopted for the
remainder of the simulations without any further
modification.
80
Experiment
Prediction
Pressure ( bar ) 60
40
20
10.0 20.0 30.0 0
-60.0 -40.0 -20.0 0.0 20.0 40.0 60.0
CA
CA
Figure 9: Cylinder pressure time history for
injection timing of 2.0° ATDC and EGR of 10%
(Case 2).
As a first variation to the baseline test case (Case 1),
Case 2 is chosen for a different injection timing and
different EGR ratio with the same speed and load as
Case 1 (1500 RPM and 0.03 gm). Figure 9 is the
predicted cylinder pressure trace for an injection
timing of 2.0° ATDC and EGR of 10%. The results
show a slightly delayed ignition and a lower peak
pressure compared to the experimental data, both of
which are consistent with the results of Case 1. The
agreement between the simulation and experiment
is good and comparable to that of Case 1.
To validate the combustion model further, a case
with very high EGR ratio (25%) and advanced
injection timing (−7° BTDC) was considered. The
results for Case 3, plotted in Figure 10, exhibit a
similar degree of agreement between prediction and
experiment as for the previous cases. The
difference between the two pressure profiles is less
than 5% at the injection timing, and good overall
agreement is achieved throughout the cycle. As
seen in Cases 1 and 2, the ignition delay is slightly
longer than experimentally observed. On the other
hand, the peak pressure is slightly higher than the
experimental data. This is attributed to the higher
pressure during the compression phase.
90
Experiment
Prediction
60
Pressure ( bar )
30
0
-60.0 -40.0 -20.0 0.0
CA
Figure 10: Cylinder pressure time history for
injection timing of −7.0° BTDC and EGR of 25%
(Case 3).
For all three cases studied, the ignition delay and
peak pressure are within 0.5 °CA and 3 bar,
respectively, of the experimental data. Therefore,
we conclude that the ignition and turbulent
combustion models used in this study predict the
engine conditions very well for the fixed speeds and
loads considered. Evaluation of the model fidelity
at different speed and load conditions is currently
underway.
NOx Emissions
NOx emissions depend strongly on the history of
the heat release rates and the major and minor
species concentrations. In this work, NOx
predictions are attempted by employing the
extended Zeldovich mechanism. Since the latter
mechanism is not included in the n-heptane
mechanism, prediction of NO is performed in a
different way compared to prediction of other
species. By assuming that NO formation is slower
than other species, its concentrations are predicted
using cell-averaged species concentrations and
temperature. Therefore, it can be said that NO
prediction is similar to post processing at each time
step.
Figure 11 shows the predicted NO concentrations
normalized by measured NO concentrations for the
three cases studied. Clearly, the predicted NO
concentrations are consistently lower than the
experimental measurements approximately by 70%.
Nevertheless, the combustion model does reproduce
the correct trends observed in the experiments.
1.00
0.80
Normalized NO ( ppm )
0.60
0.40
0.20
20.0 40.0 60.0
0.00
0 1 2 3 4
Cases
Figure 11: Comparison of predicted and
experimental measurements of NO concentrations
for all cases. (Normalized by experimental NO
concentration.)
SUMMARY AND CONCLUSIONS
In the current work, we have attempted to improve
the fidelity of the combustion model used in the
KIVA-3V simulation by incorporating a sub-grid
level EDC-based combustion model. This
combustion model represents an improvement over
our previous work by incorporating a more
physically realistic transition between ignition and
combustion. Additionally, we have incorporated
detailed kinetics in the form of a skeletal
mechanism for n-heptane as a surrogate for diesel
fuel. The sub-models and the engine modeling
were validated by comparison with experimental
measurements. The following conclusions are
outcomes of the study:
• With properly defined initial conditions for the
fine structure and the transition parameters, the
modified-EDC turbulent combustion model
successfully predicts experimental pressure-time
 histories for a diesel engine operating at fixed
speeds and loads.
• Ignition delays and peak pressures indicate
excellent agreement with experimental values
for a large range of EGR conditions (including
EGR levels as high as 25%) and a large range of
injection timings (including both early and late
injection timings).
• Trends for NO emissions are in good qualitative
agreement with the experimental data.
ACKNOWLEDGMENTS
This work has been supported and funded through
an Agreement (Simulation Based Design and
Demonstration of Next Generation Advanced Diesel
Technology, Contract No. DAAE07-01-3-0005)
between TACOM (U.S. Army Tank-Automotive
and Armaments Command), Ford Motor Company,
University of Michigan, and International Truck
and Engine Corporation.
REFERENCES
1. Wadhwa, A. R. and Abraham, J., “An
Investigation of the Dependence of NO and
Soot Formation and Oxidation in Transient
Combusting Jets on Injection and Chamber
Conditions,” SAE 2000-01-0507, 2000.
2. Pitsch, H., Barths, H., and Peters, N., “Three-
Dimensional Modeling of NOx and Soot
Formation in DI-Diesel Engines Using
Detailed Chemistry Based on the Interactive
Flamelet Approach,” SAE 962057, 1996.
3. Kong, S.-C. and Reitz, R. D., “Use of Detailed
Chemical Kinetics to Study HCCI Engine
Combustion with Consideration of Turbulent
Mixing Effects,” ICE-Vol. 35-1, ASME-ICE
Fall Technical Conference, 2000.
4. Gill, A., Gutheil, E., and Warnatz, J.,
“Numerical Investigation of the Combustion
Process in a Direct Injection Stratified Charge
Engine,” Combust. Sci. Tech. Vol. 115, pp.
317 - 333, 1996.
5. Agarwal, A. and Assanis, D. N., “Multi-
Dimensional Modeling of Natural Gas
Ignition under Compression Ignition
Conditions using Detailed Chemistry,” SAE
980136, 1998.
6. Pitsch, H., Wan, Y. P., and Peters, N.,
“Numerical Investigation of Soot Formation
and Oxidation Under Diesel Engine
Conditions,” SAE 952357, 1995.
7. Ishii, H., Goto, Y., Odaka, M, Kazakov, A.,
and Foster, D. E., “Comparison of Numerical
Results and Experimental Data on Emission
Production Processes in a Diesel Engine,”
SAE 2001-01-0656, 2001.
8. Halstead, M. P., Kirsch, L. J., and Quinn, C. P,
“The Autoignition of Hydrocarbon Fuels at
High Temperatures and Pressures – Fitting of
a Mathematical Model,” Combust. Flame Vol.
30, 45 – 60, 1977.
9. Surovikin, V. F., “Analytical Description of
the Processes of Nucleus-Formation and
Growth of Particles of Carbon Black in the
Thermal Decomposition of Aromatic
Hydrocarbons in the Gas Phase,” Khimiya
Tverdogo Topliva Vol. 10, pp. 111 - 222,
1976.
10. Mehta, P. S., Gupta, A. K., and Gupta, C. P.,
“Model for Prediction of Incylinder and
Exhaust Soot Emissions from Direct Injection
Diesel Engines,” SAE paper 881251, 1988.
11. Magnussen, B. F. and Hjertager, B. H., “On
Mathematical Modeling of Turbulent
Combustion with Special Emphasis on Soot
Formation and Combustion,” 16th
Symposium (International) on Combustion,
Combustion Institute, pp 719-729, 1976.
12. Patterson, M. A., Kong, S.-C., Hampson, G. I.,
and Reitz, R. D., “Modeling the Effects of
Fuel Injection Characteristics on Diesel
Engine Soot and NOx Emissions,” SAE Paper
940523, 1994.
13. Sloane, T. M. and Ronney, P. D., “A
Comparison of Ignition Phenomena Modelled
with Detailed and Simplified Kinetics,”
Combust. Sci. Tech. Vol. 88, pp. 1 - 13, 1993.
14. Peters, N., “Laminar Diffusion Flamelet
Models in Non-Premixed Turbulent
Combustion,” Prog. Energy Combust. Sci. Vol.
10, pp 319 - 339, 1984.
15. Hong, S., Wooldridge, M. S., and Assanis, D.
N., “Modeling of Chemical and Mixing
Effects on Methane Autoignition under Direct
Injection, Stratified-Charged Conditions,”
Proc. Combust. Inst., Vol. 29, pp. 711 - 718,
2002.
16. Amsden, A. A., “KIVA-3V: A Block
Structured KIVA Program for Engines with
 Vertical or Canted Valves,” Los Alamos
National Lab. Report LA-13313-Ms, 1997.
17. Kee, R.J., Rupley, F.M., and Miller, J.A.,
Sandia National Laboratories Report No.
SAND89-8009B, 1991.
18. McBrid, B.J. and Gordon, S., NASA
Reference Publication 1311 June, National
Aeronautics and Space Administration, Lewis
Research Center, Cleveland, Ohio, 1996.
19. Pitsch, H., Private communication, 2002.
20. Magnussen, B. F., “On the Structure of
Turbulence and a Generalized Eddy
Dissipation Concept for Chemical Reaction in
Turbulent Flow,” 19th AIAA Science
Meeting, St. Louis, MO, 1981.
21. Varatharajan, B. and Williams, F. A.,
“Ignition Times in the Theory of Branched-
Chain Thermal Explosions,” Combust. Flame
Vol. 121, pp. 551 - 554, 2000.
22. Curran, H. J., Gaffuri, P., Pitz, W. J.,
Westbrook, C. K., http://www-cms.llnl.gov/
combustion
23. http://combustion.ucsd.edu/mechanisms/hepta
ne/28symposium/chemkin
24. Golovitchev. V. I.,
http://www.tfd.chamlers.se/~valeri/MECH
25. Curran, H. J., Private communication, 2002.
26. Ciezki, H. and Adomeit, G. “Shock-Tube
Investigation of Self-Ignition of n-Heptane-
Air Mixtures under Engine Relevant
Conditions,” Combust. Flame Vol. 93, pp 421,
1993.
27. Lutz, A. E., Kee, R. J. and Miller, J. A.,
“Senkin: A Fortran Program for Predicting
Homogeneous Gas Phase Chemical Kinetics
with Sensitivity Analysis,” SAND87-8248,
1988
28. Heywood, J., Internal Combustion Engine
Fundamentals, Mc Graw-Hill, New York,
1988.