Numerical Study of Flame Lift-off and Soot Formation in Diesel Fuel Jets

Song-Charng Kong*, Yong Sun and Rolf D. Reitz

Engine Research Center, Department of Mechanical Engineering
University of WisconsinMadison
Madison, WI 53706, USA

Abstract
A detailed chemistry-based CFD model was developed to simulate the diesel spray combustion and emission proc-
ess. A reaction mechanism of n-heptane is coupled with a reduced NOx mechanism to simulate diesel fuel oxidation
and NOx formation. The soot emission process is simulated by a phenomenological soot model that uses a compet-
ing formation and oxidation rate formulation. The model is applied to predict the diesel spray lift-off length and its
sooting tendency under high temperature and pressure conditions with good agreement with experiments of Sandia.
Various nozzle diameters and chamber conditions were investigated. The model successfully predicts that the soot-
ing tendency is reduced as the nozzle diameter is reduced and/or the initial chamber gas temperature is decreased, as
observed by the experiments. The model is also applied to simulate diesel engine combustion under PCCI-like con-
ditions. Trends of heat release rate, NOx and soot emissions with respect to EGR levels and start-of-injection tim-
ings are also well predicted. Both experiments and models reveal that soot emissions peak when the start of injection
occurs close to TDC. The model indicates that low soot emission at early SOI is due to better oxidation while low
soot emission at late SOI is due to less formation. Since NOx emissions decrease monotonically with injection retar-
dation, a late injection scheme can be utilized for simultaneous soot and NOx reduction for the engine conditions
investigated in this study.

Introduction low-temperature HCCI combustion process which is of

Diesel engine manufacturers are facing stringent
emission regulations and a better understanding of the
diesel spray combustion process is crucial to help de-
sign low emission diesel engines. Experimental data
have been used to construct a conceptual diesel spray
combustion image that depicts the flame structure and
soot and NOx distributions [1]. It has been shown that
the details of the flame structure are crucial to the soot
formation process during the mixing-controlled com-
bustion phase [2,3]. The lifted flame consists of a diffu-
sion flame at the periphery of the fuel jet (where NOx is
formed) and a rich reaction zone located downstream of
the lift-off length in the central region of the fuel jet
(where soot is formed). The lift-off length determines
the time for fuel-air mixing prior to ignition and enter-
ing the reacting zone, and thus will affect the sooting
tendency of diesel fuel jets.
As a complement to optical soot and NO diagnos-
tics, predictive numerical models can also help under-
stand the diesel spray combustion process and provide
insights to the details of flame structure. Development
and applications of engine CFD models have become
increasingly important and effective in analyzing the
complex diesel combustion process [47]. The use of
detailed chemistry is also essential to better predict fuel
oxidation and emission formation, especially for the
much interest [6,7].
This study develops a numerical model that uses
detailed chemical kinetics to simulate the diesel lift-off
flame, and its combustion and emission formation. The
model is validated using experimental combustion and
emission data from a combustion vessel and from a
heavy-duty diesel engine under various operating con-
ditions.
Model Formulation
The CFD code is a version of KIVA-3V [8] with
improvements in various physical and chemistry mod-
els developed at the Engine Research Center, Univer-
sity of WisconsinMadison. The major model im-
provements include the spray atomization, drop-wall
impingement, wall heat transfer, piston-ring crevice
flow, and soot formation and oxidation models [9,10].
The RNG k- turbulence model was used for in-
cylinder flow simulations.
Since detailed reaction mechanisms for n-heptane
were used to simulate diesel fuel chemistry, the
CHEMKIN chemistry solver [11] was integrated into
KIVA-3V for solving the chemistry during multi-
dimensional engine simulations. The chemistry and
flow solutions were then coupled.

* Corresponding Author

1
 A skeletal reaction mechanism for n-heptane [12] A typical image of predicted fuel spray and gas
was used to simulate diesel fuel chemistry due to their temperature distributions of a free diesel lift-off flame
similar ignition characteristics and cetane number. A is shown in Fig. 1. The injector is located at the top of
new NO Mechanism was obtained by reducing the Gas the image. It can be seen that the liquid fuel undergoes
Research Institute (GRI) NO mechanism [13]. The re- atomization, vaporization, and mixing with entrained
sulting NO mechanism contains only four additional air before the lift-off location and then enters the reac-
species (N, NO, NO2, N2O) and nine reactions that de- tion zones. To put in the context of a transient injection
scribe the formation of nitric oxides. Note that the sum process, chemical reactions take place once the fuel is
of NO and NO2 is used to compared with the engine-out injected and mixes with air, and lead to autoignition at a
NOx emissions measurements in this study. certain location as seen in Fig. 1(a). Note that in Fig.
Soot emissions are predicted using a phenomenol- 1(a), the light colors seen between the spray tip and the
ogical soot model [9] that was incorporated into the ignition location indicates a continuous temperature rise
KIVA/CHEMKIN code. Two competing processes are as a result of pre-ignition chemical reactions. The igni-
considered in this model, namely soot formation and tion location is approximately where the steady-state
oxidation. flame is stabilized in most cases, i.e., the lift-off loca-
tion.
Experiments
Sandia Combustion Chamber Table 2 Experimental conditions for model validations
Experiments conducted in an optically accessible, Fuel #2 Diesel
constant-volume combustion chamber under simulated Injection system Common-rail
quiescent diesel engine conditions were used for model Injection profile Top-hat
validations [2,3]. The high-temperature and high- Injector orifice diameter 50m, 100m, 180m
pressure environments are created by burning a speci- Orifice pressure drop 138 MPa
fied premixed mixture before the start of fuel injection. Discharge Coefficient 0.80, 0.80, 0.77
Fuel temperature 436K
Caterpillar Diesel Engine Ambient temperature 850~1300K
Engine experiments performed on a Caterpillar Ambient density 7.3, 14.8, 30.0 kg/m3
heavy-duty diesel engine were also used for model O2 concentration 21%
validations [14]. The engine is a single-cylinder engine
whose specifications are listed in Table 1. The parame-
ters that were varied included start-of-injection timings Pre-
and EGR. The fuel injector was a production style Cat-
erpillar electronic unit injector (EUI). ignition
heat
Table 1 Caterpillar 3410E engine specifications [14] release
Bore Stroke 137.2 mm 165.1 mm
Compression Ratio 16.1:1
Displacement 2.44 L
Connecting Rod Length 261.6 mm
Piston Geometry Mexican Hat
Max Injection Pressure 190 MPa
Number of Nozzle Holes 6
Nozzle Hole Diameter 0.214 mm
Included Spray Angle 145
Experimental conditions for model validation (a) 1.4 ms ASI (b) 2.7 ms ASI
EGR (%) 8, 27, 40
Figure 1 Sample images of the predicted fuel spray and
Start-of-injection (ATDC) -20, -15, -10, -5, 0, +5
gas temperature distributions for dnozz=100 m,
Results Tamb=900 K, Pamb=138 MPa, amb=14.8 kg/m3. Color
Sandia Combustion Chamber scale: 900 to 2600 K.
Experimental results of the Sandia combustion
chamber [2,3] were used to validate the present models. Planar laser-induced incandescence (PLII) images
The baseline experimental conditions for model valida- of soot along a thin plane of the fuel jet were compared
tions are listed in Table 2. with model predictions, as shown in Fig. 2. The injector
orifice is located at the far left center of each image,

2
with fuel being injected to the right. The flame lift-off
length was determined from the OH chemilumines-
cence images in the experiments [2,3]. It is defined as
the axial distance between the orifice and the location
where the OH chemiluminescence intensity is approxi-
mately 50% of that just downstream of the initial rapid
rise in the OH chemiluminescence. The cross-sectional
average equivalence ratio at the flame lift-off length
was estimated and is given on the left of the PLII im-
ages.
(a) Experimental lift-off length and PLII images
1000K
=3.4
900K
=2.1
850K
=1.6
Lift-off
(b) Predicted lift-off length and soot mass fraction
Figure 2 Comparisons between PLII images and pre-
dicted soot mass fractions at the central plane of the
fuel jet at 3.2 ms ASI. The equivalence ratios were es-
timated at the lift-off length. Relative PLII camera gain
is given in brackets. dnozz=100 m, Pinj=138 MPa,
amb=14.8 kg/m3.
3
The present simulated soot mass fraction distribu-
tions are given in Fig. 2(b) to compare with the PLII
images. The predicted equivalence ratio at the lift-off
length is also given on the left of the images. The color
scale of the predicted soot mass fraction is also shown
in Fig. 2.
Both experiments and simulations show that as the
ambient gas temperature decreases, lift-off length in-
creases, soot concentration decreases, and equivalence
ratio at the lift-off length also decreases. The conditions
with ambient temperature 1000 and 900 K are found to
be sooting cases while no soot production is observed
for the 850 K case. In the simulations, the two sooting
cases are found to have soot mass fraction of the order
of 1.0E-5 while the predicted maximum soot mass frac-
tion is only about 1.0E-8 for the 850 K case. Other
comparisons between model results and experimental
images suggest that a soot mass fraction of 1.0E-5 can
be used as the criterion to specify sooting and non-
sooting conditions in the simulations. This criterion is
used later in this paper to determine the sooting limit of
injectors with different orifice diameters.
ASI PLII Simulation
Figure 3 Time sequence (ASI in ms) of PLII images and
predicted soot mass fraction contours. The lift-off
length and x=50 mm positions are shown on the images
with vertical dashed and solid lines, respectively.
dnozz=100 m, Pinj=138 MPa, Tamb=1000 K, amb=14.8
kg/m3.
The temporal evolution of a typical injection and
combustion event is illustrated in Fig. 3. Time after
start of injection (ASI) for each image is given on the
left. The distance from the injector is shown at the bot-
tom. The dashed vertical line shows the lift-off length
(18.3 mm) and the solid line shows the x=50 mm posi-
tion, which was found in the experiments to have the
peak soot emissions at 3.2 ms ASI.
The axial distributions of soot along the centerline
of the fuel jet were also compared. Figure 4 shows
comparisons of measured time-averaged KL factors and Optical thickness data were acquired at multiple
predicted soot mass fraction at 3.2 ms ASI. The KL axial locations along the centerline of the fuel jet at a
factor is an indication of optical thickness derived from certain time after start of injection. Due to the different
laser-extinction soot measurements [3]. The KL factor nature of the KL factor from measurements and the in-
is proportional to the mass of soot along the line of tegrated soot mass from the simulations, only qualita-
sight of the extinction measurement, so it can be com- tive comparisons can be made to assess the model per-
pared with the predicted soot mass that is integrated formance. Thus, both measured KL factors and pre-
along the same line. dicted soot mass are normalized to allow qualitative
1.2 comparisons, as shown in Fig. 4.
1000K Comparisons between the measured KL factors and
1.0 experiments predicted soot mass along the central axis at 3.2 ms ASI
simulation
were also presented in Fig. 5 for other ambient gas
0.8 temperature conditions of 950, 1100, 1200 and 1300 K.
normalized soot

The measured radial soot distribution 50 mm

0.6 downstream of the injector (location indicated by the
vertical solid lines in Fig. 3) was also compared with
0.4 simulations in Figure 6. Optical thickness data were
acquired at multiple radial locations 50 mm from the
0.2 injector at 3.2 ms ASI for the same conditions as in Fig.
3. Note that a 3-D cubic mesh with 2 mm grid size was
0.0 used for the calculation such that it would be easier to
0 20 40 60 80 100
integrate the soot mass in the radial direction. As be-
Axial distance from injector (mm)
fore, both measured KL factors and predicted soot mass
Figure 4 Comparisons of measured time-averaged KL were normalized to allow qualitative comparisons. Fig-
factors and predicted soot mass along the central axis of ure 6 also indicates that the simulation results match the
the fuel jet for the same conditions as in Fig. 3. Both experiments very well even for such a small length
measured and predicted data were normalized to allow scale (note that the length scale is 20 mm in the radial
qualitative comparison. Results were acquired at 3.2 ms direction while it is 100 mm for the axial direction).
ASI for dnozz=100 m, Tamb=1000 K, Pinj=138 MPa,
amb=14.8 kg/m3. 1.2

experiments
1.2 1.2 1.0 simulation
950K 1100K
1.0 experiments 1.0 experiments
simulation simulation 0.8
normalized soot

0.8 0.8
normalized soot

normalized soot

0.6 0.6
0.6
0.4 0.4

0.2 0.2
0.4

0.0 0.0
0 20 40 60 80 100 0 20 40 60 80 100
Axial distance from injector (mm) Axial distance from injector (mm)
0.2
1.2 1.2

1200K 1300K
experiments 1.0 experiments
1.0
simulation simulation
0.0
-10 -8 -6 -4 -2 0 2 4 6 8 10
0.8 0.8
Radial distance from center (mm)
normalized soot
normalized soot

0.6 0.6
Figure 6 Comparisons of measured time-averaged KL
0.4 0.4
factors and predicted soot mass as a function of radial
0.2 0.2
distance from the jet centerline at an axial distance of
0.0
0 20 40 60 80 100
0.0
0 20 40 60 80 100
50 mm from the orifice (vertical solid line in Fig. 3).
Axial distance from injector (mm) Axial distance from injector (mm)
Both measured and predicted data were normalized to
Figure 5 Comparisons of measured time-averaged KL
allow qualitative comparison. Results were acquired at
factors and predicted soot mass for various ambient 3.2 ms ASI for the same conditions as in Fig. 3.
temperatures, 950K, 1100K, 1200K and 1300K. Both
measured and predicted data were normalized to allow
The ultimate goal of the numerical model is to pre-
qualitative comparison. Results were acquired at 3.2 ms dict the sooting tendency of a diesel injector under dif-
ASI for dnozz=100 m, Pinj=138 MPa, amb=14.8 ferent operating conditions. Figure 7 shows compari-
kg/m3. sons of the measured and predicted sooting tendency of
diesel injectors with different orifice diameters in an
ambient densitytemperature domain. To the left of
4
each curve are the non-sooting regimes, and to the right 8% EGR
are sooting regimes. In the experiments, the sooting 4000

limit is determined by the visibility of soot in the PLII 8

3500
images. In the simulations, the maximum soot mass -20
fraction of 1.0E-5 is used as the criterion, as discussed 3000
6
earlier. -10

Pressure (MPa)
2500

HRR (J/deg)
40 4
Experiments +5
180m 2000
Sooting 100m
180m 100m 50m 2
50m 1500
30
Ambient Density [kg/m ]
3

Simulation
180m
100m 0 1000
50m
20
500
-2

0
10 -60 -40 -20 0 20 40 60

Non-Sooting Crank Angle (ATDC)

Figure 8 Comparisons of measured (solid line) and pre-

0 dicted (dotted) cylinder pressure and heat release rate
700 750 800 850 900 950 1000 1050 1100 1150 1200 1250
Ambient Temperature [K] data for 8% EGR cases (SOI=20, 10 and +5 ATDC).
Figure 7 Measured (solid lines) and predicted (dashed)
sooting and non-sooting regimes as function of ambient Caterpillar Diesel Engine
gas temperature and density for Pinj=138 MPa. For the The present models were further applied to simu-
conditions of each curve, non-sooting combustion oc- late combustion and emission processes in a heavy-duty
curs to the left and sooting combustion to the right of diesel engine. Figures 8 and 9 show the measured and
each curve. computed cylinder pressure and heat release rate data
for selected cases. The model is seen to perform well
To determine the sooting limit in the simulation, over a wide range of engine conditions. The heat re-
cases of different temperatures with a 25 K interval lease rate data does not exhibit the distinct premixed
were simulated at a fixed ambient density. For example, and diffusion burn characteristics of conventional diesel
non-sooting and sooting cases are marked with open engines. The highly premixed burned features of the
and closed symbols, respectively, as shown in Figure 7. present PCCI experiments is captured well by the
The average temperature between adjacent non-sooting model.
40% EGR
and sooting cases is regarded as the sooting limit for a
3500
specific injector at the corresponding ambient density
condition. 8
3000
As can be seen in Fig. 7, although there are dis- -20
crepancies between the exact locations of the measured 6
and predicted sooting curves, especially for the small -10 2500
Pressure (MPa)

orifice (50 m) injector, the trends are well predicted.

As ambient density and temperature increase, or as ori-
HRR (J/deg)

4 2000

fice diameter increases, the sooting tendency increases.

The discrepancy between measurements and predic- +5
1500
2
tions for the small orifice is probably due to the signifi-
cant difference in the spray atomization and mixing 1000
processes between orifices with a conventional size and 0

a small size which may not be well captured by the pre- 500
sent spray model. -2

0
-60 -40 -20 0 20 40 60
Crank Angle (ATDC)

Figure 9 Comparisons of measured (solid line) and pre-

dicted (dotted) cylinder pressure and heat release rate

5
data for 40% EGR cases (SOI=20, 10 and +5 40% EGR
ATDC). 6

NOx Emission vs. SOI

160
5
Expt NOx
140 Model NOx

In-Cylinder Soot (g/kg-f)

4

120

SOI= 0
3
NOx (g/kg-f)

100
8% EGR
80 2

27% SOI= -10

60
1

40 SOI=+5

40% 0
20 -50 0 50 100 150
Crank Angle (ATDC)
0
-25 -20 -15 -10 -5 0 5 10
Figure 12 In-cylinder soot mass histories for 40% EGR
SOI (ATDC) cases at three different injection timings. Values at ex-
Figure 10 Measured and predicted engine-out NOx haust valve opening (130 ATDC) are shown in Fig. 11.
emissions for cases listed in Table 1.
The numerical model can explain the soot emission
The predicted soot and NOx (i.e., sum of NO and reduction seen as the injection is further retarded past
NO2) emissions were also compared with the measure- TDC. This reduction is not seen in the conventional
ments, as shown in Figs. 10 and 11. It can be seen that diesel combustion soot-NOx trade-off with respect to
the overall trends of soot and NOx are captured very injection timing. Figure 12 shows the total in-cylinder
well with respect to the start-of-injection timing. It is of soot mass evolutions for three different injection tim-
interest to note that engine-out soot emissions reach a ings, i.e., SOI=10, 0, +5 ATDC. The model results
peak value when fuel is injected near top-dead-center. indicate that the lower exhaust soot emissions for
The present model also predicts correctly the soot re- SOI=10 ATDC is due to a better oxidation process as
duction seen at further retarded injection timing (e.g., compared to that of SOI=0 ATDC. On the other hand, a
SOI=+5 ATDC) for all different EGR levels. lower soot emission for SOI=5 ATDC is because less
Soot emission vs. SOI
soot is formed in the cylinder as a result of the low
temperature combustion (as also can be seen from the
1.6 1.6
low cylinder pressure in Figs. 8 and 9 for SOI=5
Expt Soot
Model Soot
ATDC). The above low temperature combustion char-
1.4 1.4 acteristics are consistent with results in HSDI diesel
engines [15] as well, and can be further facilitated to
1.2 40% EGR 1.2
achieve low-emission diesel PCCI operation.
Soot (g/kg-f)

1 1
Conclusions
0.8 0.8
A numerical model has been developed to simulate
27%
diesel fuel jet combustion in a combustion vessel and in
0.6 0.6 a heavy-duty diesel engine. The model uses a skeletal
reaction mechanism to describe the fuel oxidation and
0.4 0.4 NOx formation processes and a phenomenological
8% model to simulate soot formation and oxidation.
0.2 0.2
The model successfully predicts the lift-off length
0 0
of a free diesel diffusion flame under various ambient
-25 -20 -15 -10 -5 0 5 10 conditions. The model results indicate that chemical
SOI (ATDC) reactions prior to the lift-off location are important for
Figure 11 Measured and predicted engine-out soot the stabilization of the lift-off flame. The simulations
emissions for cases listed in Table 1. also agree with the measurements in predicting the
sooting tendency of diesel fuel jets that the sooting ten-

6
dency increases as the ambient gas density, tempera-
ture, or orifice diameter increase.
Experiments conducted in a heavy-duty diesel en-
gine under PCCI-like conditions were also modeled.
The predicted heat release rate data, NOx and soot
emissions agreed well with the measurements. The
model results indicate that low soot emissions can be
obtained at late injection timings (i.e., SOI past TDC)
by suppressing the total soot formation as a result of
low-temperature combustion. Since NOx emissions
decrease monotonically as injection is retarded, such a
late injection scheme can be utilized for simultaneous
soot and NOx reduction for future low-emission diesel
PCCI engines.
Acknowledgments
The authors acknowledge the financial support by
the DOE/Sandia National Labs and Caterpillar, Inc.
Experimental data provided by Drs. L. Pickett and D.
Siebers (Sandia) for the model validation are greatly
appreciated.
References
Package for the Analyses of Gas Phase Chemical
Kinetics, Sandia Report, SAND 89-8009.
12. Patel, A., Kong, S.-C., Reitz, R. D., 2004, Devel-
opment and Validation of a Reduced Reaction
Mechanism for HCCI Engine Simulations, SAE
2004-01-0558.
13. Smith, G.P., Golden, D.M., Frenklach, M.,
Moriarty, N.W., Eiteneer, B., Goldenberg, M.,
Bowman, C.T., Hanson, R.K., Song, S., Gardiner,
W.C., Lissianski, V.V. and Qin, Z., 2000,
http://www.me.berkeley.edu/gri_mech/.
14. Klingbeil, A. E., 2002, Particulate and NOX Reduc-
tion in a Heavy-Duty Diesel Engine Using High
Levels of Exhaust Gas Recirculation and Very Early
and Very Late Injection, MS Thesis, University of
Wisconsin-Madison.
15. Miles, P.C., Choi, D., Pickett, L.M., Singh, I.P.,
Henein, N., RempelEwert, B.A., Yun, H. and Reitz,
R.D., 2004, Rate-Limiting Processes in Late-
Injection, Low-Temperature Diesel Combustion Re-
gimes, Proc. THIESEL 2004 Conference, pp.429
447.

1. Dec, J.E., 1997, A Conceptual Model of DI Diesel

Combustion Based on Laser Sheet Imaging, SAE
970873.
2. Pickett, L.M. and Siebers, D.L., 2004, Non-Sooting,
Low Flame Temperature Mixing-Controlled DI Die-
sel Combustion, SAE 2004-01-1399.
3. Pickett, L.M. and Siebers, D.L., 2004, Combust.
Flame, 138, pp.114135.
4. Hergart, C., Barths, H. and Peters, N., 1999, Model-
ing the Combustion in a Small-Bore Diesel Engine
Using a Method Based on Representative Interactive
Flamelets, SAE 1999-01-3550.
5. Tao, F., Golovitchev, V.I., Chomiak, J., 2004, Com-
bust. Flame, 136, pp.270282.
6. Kong, S.C. and Reitz, R.D., 2002, Proc. Combust.
Inst. Vol. 29, pp.663-669.
7. Kong, S.C., Patel, A., Yin, Q. and Reitz, R.D., 2003,
Numerical Modeling of Diesel Engine Combustion
and Emissions Under HCCI-Like Conditions with
High EGR Levels, SAE Paper 2003-01-1087.
8. Amsden A.A., 1997, KIVA-3V: A Block-Structured
KIVA Program for Engines with Vertical or Canted
Valves, LA-13313-MS.
9. Han, Z., Uludogan, A., Hampson, G.J. and Reitz,
R.D., 1996, Mechanism of Soot and NOx Emission
Reduction Using Multiple-Injection in a Diesel En-
gine, SAE 960633.
10. Patterson, M.A. and Reitz, R.D., 1998, Modeling
the Effects of Fuel Spray Characteristics on Diesel
Engine Combustion and Emissions, SAE 980131.
11. Kee, R. J., Rupley, F. M. and Miller, J. A., 1989,
CHEMKIN-II: A FORTRAN Chemical Kinetics