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SAE TECHNICAL
PAPER SERIES 2003-01-1043

Multi-Dimensional Modeling of Direct-Injection

Diesel Spray Liquid Length and Flam
Lift-off Length using CFD an
Parallel Detailed Chemistry
P. K. Senecal, E. Pomraning and K. J. Richards
Convergent Thinking, LLC

T. E. Briggs, C. Y. Choi, R. M. McDavid and M. A. Patterson

Caterpillar, Inc.

Reprinted From: New Diesel Engines & Fuel Injection

(SP-1739)

2003 SAE World Congress

Detroit, Michigan
March 3-6, 2003

400 Commonwealth Drive, Warrendale, PA 15096-0001 U.S.A. Tel: (724) 776-4841 Fax: (724) 776-5760 Web: www.sae.org
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 Downloaded from SAE International by Stony Brook Univ, Friday, December 09, 2016
Multi-Dimensional Modeling of Direct-Injection Diesel Spray
Liquid Length and Flame Lift-off Length using CFD and
Parallel Detailed Chemistry
P. K. Senecal, E. Pomraning and K. J. Richards
T. E. Briggs, C. Y. Choi, R. M. McDavid and M. A. Patterson
Copyright 2003 SAE International

ABSTRACT
Recent measurements by Siebers et al. have shown that
the flame of a high pressure Diesel spray stabilizes
under quiescent conditions at a location downstream of
the fuel injector. The effects of various ambient and
injection parameters on the flame "lift-off" length have
been investigated under typical Diesel conditions in a
constant-volume combustion vessel. In the present
study, the experiments of Siebers et al. have been
modeled using a modified version of the KIVA-3V engine
simulation code. Fuel injection and spray breakup are
modeled using the KH-RT model that accounts for liquid
surface instabilities due to the Kelvin-Helmholtz and
Rayleigh-Taylor mechanisms. Combustion is simulated
using Convergent Thinkings recently developed detailed
transient chemistry solver (SAGE) that allows for any
number of chemical species and reactions to be
modeled. While detailed chemistry is believed to be an
accurate methodology for modeling Diesel combustion,
in the past the extensive run times rendered it
impractical. To expedite the calculations, SAGE has
been implemented into KIVA using the Message-Passing
Interface (MPI). This implementation allows for the
chemical reactions to be simulated in parallel on multiple
CPUs. An n-heptane mechanism was used to model
Diesel fuel ignition and combustion.
The improved KIVA-3V code was used to simulate the
spray-bomb cases over a wide range of injection
pressures, nozzle hole sizes, ambient temperatures, and
ambient densities. In general, excellent agreement was
obtained between the measurements and simulation
results for liquid length and flame lift-off length.
Currently, Research Assistant at University of Wisconsin-Madison.
2003-01-1043
Convergent Thinking, LLC
Caterpillar, Inc.
To further validate the chemical kinetics model,
simulations of a heavy-duty direct injection Diesel engine
were conducted. The results indicate that the detailed
chemistry model is able to accurately predict ignition
delay and cylinder-averaged pressure for a range of start
of injection timings.
INTRODUCTION AND BACKGROUND
It is well known that the optimization of Diesel engine
operating parameters is critical for engine manufacturers
to meet upcoming emissions mandates. With the current
status of CPU speed and model development, multi-
dimensional engine simulations have become an
important and useful tool to aid researchers and
designers in the understanding of the complex in-cylinder
combustion and emissions processes that occur in
engines. In addition, automated design tools, such as the
KIVA-GA code, have proven successful for efficient
exploration of a large number of engine operating input
parameters and combustion chamber geometry [1] - [5].
While the accuracy of multi-dimensional engine modeling
has significantly improved over the last two decades, the
present state-of-the-art in modeling is not entirely
predictive due to simplified sub-models and limited
availability of fundamental experimental data for
validation. However, recent work by researchers such as
Dec [6] and Siebers [7] has provided detailed information
on the behavior and structure of Diesel sprays,
combustion, and emissions. In particular, the liquid
length and flame lift-off length measurements of Siebers
et al. [7] [11] supply modelers with critical information
regarding the behavior of combusting fuel sprays for
verification of multi-dimensional models. Their data is
 Downloaded from SAE International by Stony Brook Univ, Friday, December 09, 2016
used in the present work to validate a set of spray and
combustion models for use in Diesel engine simulations.
Current practice in Diesel engine modeling is to specify
separate models for the auto-ignition and combustion
processes. A transition criterion, which is typically a
temperature value, is used to switch between the
models. For example, in the study of Patterson et al. [12],
a temperature of 1000 K was used to switch from the
Shell ignition model to the Characteristic Time
Combustion model.
Diesel ignition models are generally based on either
simplified kinetic mechanisms or empirical formulations.
For example, the empirical model of Hardenberg and
Hase [13] correlates ignition delay with parameters such
as mean piston speed, temperature, pressure, and
cetane number and was derived from a wide range of
engine conditions. On the other hand, the Shell model
[14] attempts to account for low temperature chemistry
using three generic species and a reduced mechanism
comprised of eight kinetic reactions. With this model,
Diesel engine ignition delay has been reproduced for
various operating conditions with the adjustment of
reaction rate constants [15].
A number of models have been proposed for simulation
of high-temperature Diesel combustion. For example, a
relatively simple and efficient technique is the so-called
Characteristic Time Combustion (CTC) model. The CTC
model accounts for both chemical and mixing timescales
and simulates the rate of change of concentration of
species j as [15]:
Y j* Y j
dY j
= (1)
dt c j =1
where Y j* is the local and instantaneous thermodynamic
equilibrium concentration value and c is
characteristic time to achieve equilibrium given by:
c = chem + f turb .
chem is a chemical kinetics timescale based
In Eq. (2),
on an Arrhenius-type reaction rate and turb is a
turbulent timescale given as
k ji = ji
turb = C2
where C2 is a model constant, k is the turbulent kinetic
energy, and is the turbulent dissipation rate. In
addition, f is a delay coefficient that simulates the
increasing influence of turbulence on combustion [15].
Seven species (fuel, O2 , N 2 , CO2 , CO , H 2 , and
H 2O ) are included in the CTC model.
While simplified combustion models such as the CTC
model have proven successful for a range of engine
conditions [16], it is becoming evident that the use of
detailed chemistry is critical for accurate prediction of
combustion and emissions. Although its use with multi-
dimensional modeling has been computationally
prohibitive in the past, several researchers are beginning
to integrate kinetics into engine simulations. For
example, Kong et al. [17] interfaced the CHEMKIN code
with KIVA for computation of Homogeneous Charge
Compression Ignition (HCCI) engine strategies. The
premise of their model is that the species reaction rates
are based on a combination of a chemical timescale and
a turbulent mixing timescale, similar to the CTC model.
While the present study also links a detailed chemistry
solver (SAGE) with the KIVA-3V CFD code, the species
concentrations are unmodified from the kinetics solution
and a turbulence timescale is not used to slow down the
combustion rate. In general, excellent agreement
between the calculations and the measurements was
obtained for the spray combustion and engine cases
simulated. The following section describes the SAGE
chemistry solver and its implementation into KIVA-3V.
SAGE CHEMICAL KINETICS SOLVER
As described by Turns [18], a multi-step chemical
reaction mechanism can be written in the form:
J J
ji j ji j for i = 1, 2,..., I (4)
j =1
where ji and ji are the stoichiometric coefficients for
the reactants and products, respectively, for species j
the
and reaction i , and j represents the chemical symbol
for species j . The net production rate of species j is
(2) given by
I
j = ji qi for j = 1, 2,..., J (5)
i =1
where
ji
(3) (6)
and the rate-of-progress variable qi for the ith reaction
is
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J
ji
J
ji which kinetics are not solved. This cutoff temperature
qi = k fi X j kri X j . (7) was chosen as 600 K in the present work.
j =1 j =1

Simulations for typical Diesel-like conditions have

In Eq. (7), X j is the molar concentration of species indicated that the majority of the calculation time is spent
solving for combustion when detailed chemistry is
j , and k fi and kri are the forward and reverse rate included. As a result, SAGE has been implemented into
KIVA-3V using the Message-Passing Interface (MPI). As
coefficients for reaction i . In SAGE, the forward rate
shown in Fig. 1, MPI allows for the chemistry to be
coefficient is expressed by the Arrhenius form:
solved in parallel on multiple CPUs while the fluid
dynamics is still solved on a single processor. This is
k fi = AT
i
bi
exp ( Ei RuT ) (8) accomplished at each computational time-step by
determining the subset of KIVAs cells that meet the
where Ai is the pre-exponential factor, bi is the temperature cutoff criterion for detailed chemistry
calculation. These cells are next divided evenly among a
temperature exponent, Ei is the activation energy, and number of processors (including the CFD processor)
Ru is the universal gas constant. In addition, the reverse for computation of the kinetics. Note that since the
chemistry calculation in any individual cell is independent
rate coefficient can either be specified in an analogous of all other cells, each of the detailed chemistry
fashion as Eq. (8), or calculated from the equilibrium processors only needs to know information about its own
coefficient K ci : group of cells. In addition, since this implementation
conforms nicely to a distributed memory cluster of PCs
kri = k fi K ci . (9) (see Fig. 1), it provides an inexpensive alternative to
shared memory systems. When the detailed chemistry
calculations are complete, each of the processors
It should also be noted that SAGE allows for the solution passes its information back to the CFD processor and
of pressure dependent reactions with third body the simulation continues.
efficiencies.

With the above information, the governing equations for

mass and energy conservation can be solved for a given
computational cell. The equations are:

d X j
=j

(10)
dt
Detailed Chemistry Processors

and
CFD
( h j j )
dP Processor
V

dT dt
= j
(11) Figure 1: Schematic of the KIVA-3V/SAGE simulation
dt ( X j c p , j ) methodology. In the present formulation, one computer
j performs all of the CFD calculations, while a domain
decomposition is used for parallel solution of the
j is determined by Eq. (5) and h j and c p , j are combustion on multiple CPUs.

where
the molar specific enthalpy and molar constant-pressure
specific heat of species j , respectively. The above
equations are solved at each KIVA computational time-
step and the species are updated appropriately. It is
important to note that the temperature obtained from Eq.
(11) is used to update the rate coefficients as SAGE is
solving the system of equations and is not used to
update the KIVA cell temperature. The cell temperature
is updated after the detailed chemistry calculation has
converged using the computed species concentrations.
In order to expedite the detailed chemistry calculations, a
minimum cell temperature, Tcut , is specified, below
Figure 2 illustrates the maximum theoretical speed-up
that can be achieved when multiple processors are used
for the chemistry calculations. Each of the curves in Fig.
2 represents a different percentage of overall run-time
required by the hydrodynamics computations (i.e., all
computations other than the detailed chemistry
calculations). When the detailed chemistry computations
are divided among np processors, the simulation speed-
up can be calculated with the expression
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1 To simulate Diesel conditions, Siebers and Higgins filled

Speed up =
X + (1 X ) np
where X is the fraction of the total time spent simulating
the hydrodynamics. Note that Eq. (12) assumes that a
negligible amount of time is spent passing messages
between the CFD processor and the detailed chemistry
processors. Equation (12) was used to generate the
curves shown in Fig. 2 for different hydrodynamics
percentages. As shown in the figure, a linear speed-up is
achieved when all of the simulation time is spent
performing kinetics calculations (i.e., the 0% hydro case).
As can be expected, as the amount of time spent
performing detailed chemistry decreases, the amount of
speed-up also decreases for a given number of
processors. Typical hydrodynamics percentages for the
present simulations are between 5 and 10 %, resulting in
a speed-up of between 4.7 and 5.9 for 8 processors, for
example. Thus, realistic runtimes can be achieved with
detailed chemistry when multiple processors are used.
20
18 0% Hydro
16 2% Hydro
14 4% Hydro
Speed-up
(12)
the combustion vessel with a premixed, combustible
mixture of nitrogen, oxygen, hydrogen, and acetylene.
Spark plugs were used to ignite the mixture, resulting in
a high-pressure, high-temperature environment which
cooled over time due to heat transfer to the combustion
chamber walls. Fuel injection was initiated when the
desired pressure was reached in the vessel. A mixing fan
was used to maintain a uniform temperature in the vessel
up to the time of fuel injection [9]. As described by
Siebers and Higgins, this technique allowed for a wide
variety of temperatures, densities, and gas compositions
to be studied. Table 1 summarizes the range of
conditions considered in the experimental study.
Table 1: Parameter ranges considered in the study of
Siebers and Higgins.
Parameter Range
3
Ambient Gas Density 7.3 to 60.0 kg/m
Ambient Gas Temperature 800 to 1300 K
Injection Pressure 40 to 190 MPa
Orifice Diameter 100 to 363 m

12 8% Hydro
10 16% Hydro
In order to determine the flame lift-off length for a set of
8 conditions, Siebers and Higgins acquired time-averaged,
6 line-of-sight images of light emission at 310 nm
4 corresponding to chemiluminescence emitted as excited
2 *
state OH ( OH ) returns to its ground state. More
0 details of the experimental setup and diagnostics can be
0 2 4 6 8 10 12 14 16 18 20 found in [9].
Number of Processors
ENGINE EXPERIMENTS
Figure 2: Effect of the number of processors used for
Engine combustion measurements for a Caterpillar 3400
detailed chemistry on simulation speed-up for various
Series single-cylinder DI Diesel engine were made by
hydrodynamics percentages.
Montgomery [19] for a 75% load, 1600 rev/min operating
condition. The engine specifications are summarized in
Table 2. These cases feature a single injection with a
start of injection timing varying between 9 deg. BTDC
EXPERIMENTS FOR COMPARISON and 7 deg. ATDC. The measured cylinder-averaged
pressure traces are used to compare to the results of
This section provides an overview of the spray detailed chemistry simulations in a following section.
combustion and engine experiments used to test and
validate the present KIVA-3V/SAGE code.

FLAME LIFT-OFF LENGTH MEASUREMENTS

Siebers and Higgins [9] conducted their spray

combustion experiments under simulated Diesel engine
conditions in a quiescent, cubical, constant-volume
vessel with a length of 108 mm on each side. A common-
rail, solenoid-activated injector with a top-hat injection
profile was used in the experiments.
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Table 2: Engine specifications and operating conditions The area contraction coefficient accounts for cavitation
for the Caterpillar engine case. or hydraulic flip effects which can lead to a reduced flow
area at the nozzle exit. As a result, the effective flow
Parameter Value area Aeff is given by
Bore 13.716 cm
Stroke 16.51 cm
Aeff = Ca A 0 (14)

Connecting Rod Length 26.16 cm

where A0 is the geometric area of the nozzle. To
Displacement 2.44 L
preserve mass flow rate, the effective fuel velocity U eff
Compression Ratio 15.1:1
must also be modified via
Nozzle Hole Diameter 0.026 cm
Intake Surge Tank Pressure 183 kPa U eff = CvU b (15)

Intake Surge Tank Temperature 309 K

where U b is the Bernoulli velocity. From the above
Intake Valve Closure -147 deg. ATDC
discussion, it is clear that only two of the three
Swirl Ratio (nominal) 1.0 coefficients are needed to characterize the injected fuel
mass and momentum flow rates. In the present study,
Engine Speed 1600 rev/min
the measured Cd and Cv values [9] are used to
Injection System Common Rail
determine the area contraction coefficient (see Eq. (13))
Injection Pressure 90 MPa for a particular experimental condition. The nozzle
coefficients are then used to calculate the effective
Mass of Fuel Injected 0.1625 g/cycle
nozzle flow area and velocity via Eqs. (14) and (15)
Injection Duration 21.5 degrees which are used as boundary conditions for the spray
models.

SPRAY MODEL

Accurate predictions of spray droplet dynamics and

CFD MODELING METHODOLOGY
The spray combustion experiments of Siebers and
Higgins and the engine experiments of Montgomery have
been simulated with a modified version of the University
of Wisconsin's KIVA-3V CFD code [20]. KIVA3V solves
unsteady, compressible, turbulentreacting flows on
finitevolume grids. In the present work, sub-models for
turbulence, fuel injection, spray breakup and dynamics,
vaporization, and combustion chemistry are employed
for simulation of the experiments. In particular, in the
present work the recently developed SAGE kinetics
solver has been interfaced with KIVA-3V for parallel
computation of detailed chemistry. Descriptions of the
sub-models are presented in the following sections.
FUEL INJECTION
As described by Siebers [8], three orifice coefficients can
be used to characterize the liquid fuel flow from a fuel
injector nozzle: the discharge coefficient Cd , the area
contraction coefficient Ca , and the velocity coefficient
Cv . The three coefficients are related by the expression
breakup are essential for modeling subsequent
vaporization, ignition, and combustion. Details of the
spray models used in the present work are described in
the following sections.
Liquid Breakup
The present simulations employ the "blob" injection
method of Reitz and Diwakar [21]. With this method,
parcels of liquid (blobs) with a characteristic size and
velocity given by Eqs. (14) and (15) are injected into the
computational domain. The breakup of the liquid blobs
and subsequent droplets is modeled with the KH-RT
(Kelvin-Helmholtz and Rayleigh-Taylor) model. The KH-
RT model assumes that aerodynamic instabilities (i.e.,
KH waves) are responsible for liquid breakup within the
dense core region of the spray, and that both
aerodynamic and RT decelerative instabilities form
droplets beyond a breakup length Lb given by
l
Lb = C d eff (16)
g

Cd = Ca Cv . (13)
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where l is the density of the liquid fuel, g is the
density of the ambient gas, d eff is the effective nozzle
hole diameter, and C is a model constant [1].
As described by Reitz [22], the predicted KH liquid
breakup time KH is calculated with the expression:
3.726 B1r
KH =
KH KH
where B1 is a model constant, r is the liquid radius,
KH is the growth rate of the fastest growing surface
wave and KH is its corresponding wavelength. In
addition, the RT liquid breakup time is given by
RT = C RT
where C is a model constant and RT is the growth
rate of the fastest growing RT wave. The predicted RT
model drop size is given by
rRT = CRT RT
where CRT is a model constant and RT is the
predicted RT wavelength.
From Eq. (17), it can be shown that in the limits of very
high gas Weber numbers (i.e., high-speed Diesel sprays)
and an inviscid liquid, the KH breakup length
LKH = U eff KH for an injected blob of diameter
d eff = 4 Aeff is simplified to
B1 l DROP VAPORIZATION
LKH = d eff .
2 g
Note that if the injected blobs represent the spray's
"dense core" region, activation of the RT model should
occur when the blobs have undergone complete
breakup, which is approximated by Eq. (20). As a result,
the breakup lengths defined by Eqs. (16) and (20) should
be equal, requiring that C = B1 2 .
The KH-RT spray breakup model presented above
includes four main model constants that are typically
tuned to match experimental data. The KIVA-GA
optimization code of Senecal [5] has been used to
determine appropriate values of the constants for typical
Diesel engine conditions. The optimal values, which are
used in the present study, are shown in Table 3.
Table 3: Spray breakup model constants used in the
present study.
Spray model constant KIVA-GA Optimized Value
B1 39.6
C 19.8 (= B1 /2)
C 1.0
(17)
CRT 0.2
Drop Collision and Coalescence
The No Time Counter (NTC) collision and coalescence
model of Schmidt and Rutland [23] is used in the present
(18) simulations due to its increased speed and accuracy
over the standard KIVA-3V collision model. In general,
the NTC model has a computational cost that is linear
with the number of spray parcels, while the standard
model has a cost that increases with the square of the
number of parcels. As a result, the NTC model allows for
a better statistical representation of a spray since more
(19) parcels can be used for a given amount of injected fuel.
In addition, the use of a "collision mesh" in the NTC
model significantly reduces the mesh dependency known
to occur in KIVA's standard model. For more information
on the NTC collision model, see [23].
Additional Droplet Sub-models
In addition to the breakup and collision models described
above, models are also included for drop drag [24] and
drop turbulent dispersion [25]. These models are
adequately described in the literature and thus are not
described here.
(20)
The standard KIVA-3V single component vaporization
model was used in the present calculations. The basis of
this model is the Frossling correlation which calculates
the time rate of change of drop radius due to vaporization
based on the laminar mass diffusivity of the fuel vapor, a
mass transfer number and a Sherwood number. Details
of KIVAs vaporization model are provided in [25].
DETAILED CHEMISTRY
As described above, the SAGE parallel detailed
chemistry solver is used for ignition and combustion
modeling in the present study. A reduced chemical
mechanism for n-heptane ( C7 H16 ) is used to model
Diesel fuel [26]. This mechanism includes 42 species
and 168 reversible reactions representing hydrocarbon
combustion and NO formation. This mechanism has
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been previously validated by Nordin [26] for engine

applications and ignition delay studies and used by Kong
et al. [17] for Homogeneous Charge Compression
Ignition (HCCI) combustion simulations. Note that n-
heptane is often used as a surrogate for Diesel fuel due
to its similar cetane number. In addition, the low
temperature chemistry and two-stage ignition
phenomena are captured by this mechanism [17].

TURBULENCE AND HEAT TRANSFER MODELS

The present study utilizes the RNG k turbulence

model [27], which was modified by Han and Reitz [28] to
account for variable density flows. In addition, the
present wall heat transfer model uses a modified
temperature wall function to account for the density
variation in the boundary layer [29].
(a)
SIMULATION DETAILS

This section provides simulation details for the flame lift-

off and engine computations conducted in this study.

Flame Lift-Off Study

The spray bomb experiments of Siebers and Higgins are

simulated using the computational grid shown in Fig. 3.
The dimensions of the computational domain match
those of the experimental combustion vessel (i.e., 108
mm in each of the three directions). As shown in the
figure, increased mesh resolution is used in the center
(see Fig. 3(a)) and top (see Fig. 3(b)) of the grid, as the
nozzle is oriented in the middle of the computational
domain and injects straight downward. The resolution
decreases in all three directions for cells located away
from the nozzle, allowing for an overall relatively small
number of total cells. The mesh in Fig. 3 has a resolution
(nx,ny,nz) of (50,50,35) for a total of 87,500 cells.
The start of the spray bomb simulations corresponds to
the time of fuel injection in the experiments of Siebers
and Higgins. As a result, each of the simulations was
initialized uniformly with an ambient gas temperature and
density specified by the experimental conditions (i.e., the
initial pre-mixed combustion event used by Siebers and
Higgins to achieve the desired temperature and pressure
was not simulated). The initial gas composition for each
of the combustion simulations is presented in Table 4 [9].
In addition, it is assumed that the combustion vessel is
initially quiescent. As described by Siebers and Higgins,
this assumption is reasonable since the velocities
induced by the mixing fan are insignificant (~1 m/s)
compared to the velocity of the liquid fuel spray [9].
(b)
Figure 3: Images of the (a) top view and (b) side view of
the computational mesh illustrating the enhanced
resolution near the center and top of the domain.
A top-hat injection profile was used in the spray bomb
simulations as in the experiments. Injection durations
were chosen such that all cases achieved quasi-steady
liquid and flame lift-off lengths well before the end of the
simulations. A typical injection duration was 5 ms. The
injected fuel mass for each case was chosen to achieve
the desired injection pressure for a given injection
duration, liquid density, nozzle diameter, and contraction
coefficient. As described above, use of the NTC collision
and coalescence model allows for a large number of
parcels to be used to represent the injected fuel mass.
As a result, the number of injected parcels in the present
simulations is on the order of 50,000, depending on the
amount of injected fuel mass.
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Table 4: Initial gas composition for the flame lift-off length
simulations.
Species Percent by volume
O2 21.0
N2 69.3
CO2 6.1
3.6
H 2O
Engine Simulations
In the present engine simulations, sixty-degree symmetry
is assumed due to the six-hole injector used in the
experiments. The computational sector mesh at top-
dead-center is shown in Fig. 4. Note that a typical engine
mesh resolution is used in this study. For example, the
piston bowl includes 16 cells in the radial direction, 9
cells in the axial direction and 30 cells in the azimuthal
direction.
Figure 4: Computational sector mesh used in the engine
simulations at top-dead-center.
The engine simulations were initialized at intake valve
closure (IVC) with uniform temperature, pressure, and
species mass fractions based on the results of a one-
dimensional cycle simulation code [30] used previously in
the study of Senecal [1] for the same cases.
The present KIVA-3V/SAGE computations were
performed on 8-node clusters of 1.4 GHz PCs running
the Linux operating system. Typical simulation run-times
ranged from 30-60 hours for the spray bomb simulations
and 16-24 hours for the engine simulations when the
chemistry was solved in parallel. Obviously, even faster
run-times could be achieved if more processors were
used.
RESULTS AND DISCUSSION
This section presents results from a number of constant-
volume spray bomb and engine simulations. The
behavior of the present spray model is first described
and qualitatively compared to recent findings regarding
Diesel spray liquid length. The predictions are next
compared with the flame lift-off length measurements of
Siebers and Higgins [9] in order to validate the spray and
combustion models described in previous sections.
Finally, global combustion results from engine
simulations are compared to cylinder-averaged pressure
traces from a heavy-duty Diesel engine.
SPRAY MODEL BEHAVIOR
Espey and Dec [31] and Siebers [7] have shown that in a
Diesel spray, while the liquid fuel initially defines the
penetration, the liquid eventually reaches a maximum
"liquid length." At this location the fuel evaporation rate is
equal to the fuel injection rate, and hence the tip of the
liquid stops penetrating and starts to fluctuate around a
mean axial location [7]. After the liquid length is reached,
the fuel vapor defines the penetration. The spray models
used in this study reproduce the maximum liquid length
behavior as found in the measurements. Images from an
example spray simulation are shown in Fig. 5. As shown
in the figure, the liquid fuel reaches its liquid length of
approximately 15 mm by about 0.8 ms after the start of
injection. After this time the vapor fuel continues to
penetrate as time progresses. Note that the predicted
liquid length is in agreement with the measurements of
Siebers for the same conditions [7].
The present spray model has been extensively validated
by Beale [32] against the liquid length measurements of
Siebers [7]. In general, the predicted liquid lengths
agreed with the measured magnitudes and trends. For
example, the variations of liquid length with orifice
diameter, injection pressure, and ambient density agreed
well with the measurements. It was found, however, that
the spray model tended to over-predict the liquid length
for larger values of orifice diameters and also under-
predicted the sensitivity of liquid length to ambient gas
temperature.
A number of non-combusting spray simulations were
also performed in the present study to further validate
the spray model with the constants presented in Table 3.
A set of example calculations are shown in Fig. 6, which
illustrates the trend of increased liquid length with
increased orifice diameter, as found by Siebers [7]. As in
the study of Beale [32], computed liquid lengths agreed
reasonably well with Siebers measurements giving
confidence in the current spray models for use in the
flame lift-off study.
 Downloaded from SAE International by Stony Brook Univ, Friday, December 09, 2016

(a) (f)

(b) (g)

(c) (h)

(d) (i)

(e) (j)

Figure 5: Example Diesel spray calculation for (a) 0.2, (b) 0.4, (c) 0.6, (d) 0.8, (e) 1.0, (f) 1.2, (g) 1.4, (h) 1.6, (i) 1.8, and (j)
2.0 ms after the start of injection. In the images, black dots represent the location of the liquid spray parcels, while the grey
contours represent fuel vapor. The images illustrate the limited penetration of the liquid fuel, which reaches a quasi-steady
liquid length of approximately 15 mm by 0.8 ms after the start of injection. The images also illustrate that the fuel vapor
continues to penetrate beyond the liquid length as time progresses. This simulation is for a nozzle diameter of 100 m, an
3
injection pressure of 54 MPa, an ambient density of 14.8 kg/m , and an ambient temperature of 1000 K.
 Downloaded from SAE International by Stony Brook Univ, Friday, December 09, 2016

(a) Ignition locations

Temperature (K)

(b) 1000 1400 1800 2200 2600 3000

(a)

(c)

(b)

(d)

Figure 6: Effect of orifice diameter on liquid length. The

simulations are for an injection pressure of 54 MPa, an
3
ambient density of 14.8 kg/m , and an ambient
temperature of 1000 K. The orifice diameters are (a) 100,
(b) 180, (c) 246, and (d) 363 m. The images illustrate
the trend of increased liquid length with increased orifice
(c)
diameter.

FLAME LIFT-OFF LENGTH COMPARISONS

Figure 7 shows images from a typical detailed chemistry

flame lift-off simulation at four different simulation times
from 0.56 (approximate ignition time) to 3.2 ms after the
start of injection (note that as in Figs. 5 and 6, the
images have been rotated so that the injection is from left
to right). The grey scale contours in Fig. 7 show
temperature values on a single plane. It was found that
the axisymmetric nature of the liquid spray and resulting
combustion allowed for visualization on a cut-plane
through the center of the fuel jet. Each of the images in 23.10 mm
Fig. 7 also includes the flame lift-off length location as
measured by Siebers and Higgins (indicated by the
vertical line and numerical value in Fig. 7(d)), as well as
a temperature iso-line of 2200 K. Wall
(d)
Figure 7(a) indicates that, for this set of conditions,
ignition occurs at approximately 0.56 ms after the start of Figure 7: Illustration of ignition and flame development
3
injection. By this time the maximum liquid length has for an ambient density of 14.8 kg/m , ambient
been reached, and the ignition zone is located temperature of 1000 K, orifice diameter of 180 m, and
downstream of the liquid fuel spray. As time progresses, an injection pressure of 185 MPa at (a) 0.56, (b) 0.6, (c)
the flame develops and continues to propagate 1.2, and (d) 3.2 ms after the start of injection. The
downstream (see Figs. 7(b) and 7(c)). The flame reaches images show spray droplets, temperature contours (grey
the combustion vessel wall by about 2 ms, and by 3.2 ms scale), an iso-line of 2200 K (black outline), and the
(Fig. 7(d)) can be seen to propagate along the wall. location of the measured flame lift-off length (vertical
line).
 Downloaded from SAE International by Stony Brook Univ, Friday, December 09, 2016

Note that, as shown in Fig. 7(d), the most upstream

location of the temperature iso-line of 2200 K agrees well
with the measured flame lift-off location of 23.1 mm.
Figure 8 shows additional images of this case at four
different simulation times from 3.6 to 4.8 ms after the
start of injection. The full extent of the flame is not shown
in these images to emphasize the flame lift-off region. It Temperature (K)
is clear from the images that the most upstream location
of combustion (i.e., the lift-off length) has reached a
1000 1400 1800 2200 2600 3000
quasi-steady value, consistent with the measurement of
Siebers and Higgins indicated by the vertical line in each (a)
of the images. As stated above, the location of the
temperature iso-line agrees well with the measured lift-off
length value of 23.1 mm and is a good indicator of the
predicted combustion location.

In the following sections, results from a number of flame

lift-off simulations are presented and compared with
experimental measurements. In each comparison, the
computed flame lift-off is indicated with a temperature
iso-line of 2200 K as shown in Fig. 8. In addition, the (b)
experimentally measured lift-off location is indicated with
a vertical line and its numerical value (see bottom of Fig.
8).

Orifice Diameter Effects

Siebers and Higgins examined the effect of orifice

diameter on flame lift-off length for a range of ambient
temperatures and densities. From their measurements, it
was found that the lift-off length increases with increasing (c)
orifice diameter [9]. Figure 9 presents simulation results
for four orifice diameters ranging from 100 to 363 m for
an ambient temperature of 1000 K, an ambient density of
3
14.8 kg/m , and an injection pressure of 185 MPa. Also
shown in Fig. 9 are the measured lift-off lengths
(indicated by the numerical values and vertical lines) for
the same conditions. From the images, it is clear that the
predicted lift-off lengths agree well with the measured
values. The simulations also predict the increase in both
liquid length and lift-off length as the orifice diameter is 23.10 mm
increased from 100 to 363 m. (d)

It is also important to note that the present simulations
predict the crossover between liquid and lift-off lengths
as orifice diameter is increased, which was also
indicated in the measurements of Siebers and Higgins
[9]. As shown in Fig. 9, the smallest orifice diameter of
100 m has a lift-off length that is downstream of the
liquid length. On the other hand, the 180 m case has a
lift-off length that occurs at a similar location as the liquid
length, while the 240 and 363 m cases have lift-off
lengths upstream of the liquid length. As a result, the
crossover between a longer lift-off length and a longer
liquid length occurs around 180 m for these conditions.
Figure 8: Illustration of computed liquid and flame lift-off
3
lengths for an ambient density of 14.8 kg/m , ambient
temperature of 1000 K, orifice diameter of 180 m, and
an injection pressure of 185 MPa at (a) 3.6, (b) 4.0, (c)
4.4, and (d) 4.8 ms after the start of injection. The
images show spray droplets, temperature contours (grey
scale), an iso-line of 2200 K (black outline), and the
location of the measured flame lift-off length (vertical
line).
As described by Siebers and Higgins, no interaction
occurs between the fuel vaporization and combustion
processes when the liquid length is shorter than the
flame lift-off length, as in Fig. 9(a), since vaporization is
complete before the combustion zone is reached [9].
 Downloaded from SAE International by Stony Brook Univ, Friday, December 09, 2016

although the injection pressures for Figs. 6 and 9 are

different, Siebers [7] showed that the liquid length is
essentially insensitive to injection pressure. On the other
hand, as will be shown in Fig. 10, it is evident that the
liquid length can be over-predicted for very low injection
pressure. Finally, Fig. 9 indicates that the present model
correctly predicts the smaller sensitivity of lift-off length
20.70 mm compared to liquid length on orifice diameter. As
(a) described by Siebers and Higgins, liquid length depends
linearly on orifice diameter, while lift-off length is
proportional to orifice diameter to the 0.34 power [9].

23.10 mm
(b)

24.98 mm
(c)

27.66 mm
(d)

Figure 9: Effect of orifice diameter on flame lift-off length.

The simulations are for an ambient temperature of 1000
3
K, an ambient density of 14.8 kg/m , an injection
pressure of 185 MPa, and orifice diameters of (a) 100,
(b) 180, (c) 246, and (d) 363 m.

On the other hand, when the lift-off length is shorter than

the liquid length, as in Fig. 9(d), vaporization cooling will
likely influence the rate of combustion and in turn, the
high temperature combustion will enhance the rate of
vaporization which will result in shorter liquid lengths.
Evidence of the effect of combustion on liquid length can
be found when comparing the simulation results in Figs.
6(d) and 9(d) for the same orifice diameter and ambient
conditions. The non-combusting liquid length in Fig. 6(d)
is approximately 55 mm, consistent with the
measurements of Siebers [7], while the combusting liquid
length in Fig. 9(d) is approximately 49 mm. Note that
 Downloaded from SAE International by Stony Brook Univ, Friday, December 09, 2016

Injection Pressure Effects

Figure 10 presents simulation results for three values of

injection pressure for a 100 m nozzle hole diameter, an
3
ambient density of 14.8 kg/m , and an ambient
temperature of 1000 K. As described in the previous
section, while the insensitivity of liquid length to injection
pressure is predicted for pressures of 110 and 185 MPa 12.3 mm
(see Figs. 10(b) and 10(c)), the liquid length appears to (a)
be slightly over-predicted for an injection pressure of 40
MPa (see Fig. 10(a)). However, the trend of increasing
lift-off length with increasing injection pressure is
accurately predicted by the present model. Siebers and
Higgins showed that lift-off length is linearly dependent
on injection velocity which is in agreement with
observations of atmospheric pressure gas jets [9].

The effect of injection pressure on lift-off length is also 16.73 mm

illustrated in Fig. 11, which shows simulation results for a (b)
nozzle hole diameter of 180 m, an ambient density of
3
14.8 kg/m , ambient temperatures of 1000 K (Figs. 11(a)
11(c)) and 850 K (Figs. 11(d) 11(f)) and injection
pressures of 40, 138, and 185 MPa. For both ambient
temperatures it is evident that the simulations agree
reasonably well with the measured lift-off lengths.

Finally, Fig. 12 presents results for a nozzle hole

diameter of 246 m, an ambient temperature and density 20.70 mm
3 (c)
of 1000 K and 14.8 kg/m , respectively, and injection
pressures of 40, 138, and 163 MPa. Once again, the
Figure 10: Effect of injection pressure on flame lift-off
predictions are in close agreement with the measured lift-
length. The simulations are for a nozzle hole diameter of
off lengths.
100 m, an ambient density of 14.8 kg/m , and an
3

ambient temperature of 1000 K. The injection pressures

are (a) 40, (b) 110, and (c) 185 MPa.
 Downloaded from SAE International by Stony Brook Univ, Friday, December 09, 2016

15.39 mm 25.83 mm
(a) (d)

21.85 mm 41.02 mm
(b) (e)

23.10 mm 45.62 mm
(c) (f)

Figure 11: Effect of injection pressure and ambient temperature on flame lift-off length. The simulations are for a nozzle
hole diameter of 180 m and an ambient density of 14.8 kg/m . The images are for injection pressures and ambient
3

temperatures of (a) 40 MPa and 1000 K, (b) 138 MPa and 1000 K, (c) 185 MPa and 1000 K, (d) 40 MPa and 850 K, (e)
138 MPa and 850 K, and (f) 185 MPa and 850 K.

Figures 10, 11 (left-hand-side), and 12 reproduce the This is also the case in the predicted results presented in
crossover trends presented in Fig. 19 of [9] for an Fig. 12 for an orifice diameter of 246 m.
ambient gas temperature and density of 1000 K and 14.8
kg/m . In particular, for a 100 m nozzle, Siebers and
3

Higgins showed that the crossover point is at

approximately 60 MPa, with a longer liquid length than
lift-off length below this injection pressure, and a longer
lift-off length than liquid length above. The results in Fig.
10 are in agreement with the measured crossover
behavior. In addition, Siebers and Higgins showed that
for a 180 m nozzle the liquid length is always longer
than (below an injection pressure of approximately 160
MPa) or equal to the lift-off length (above approximately
160 MPa) for the range of injection pressures
considered. Again this behavior is captured in the images
on the left-hand-side of Fig. 11. The predicted liquid
lengths are longer than the lift-off lengths for injection
pressures of 40 and 138 MPa, while they are essentially
equal for an injection pressure of 185 MPa. Finally,
Siebers and Higgins showed that the liquid length is
always longer than the flame lift-off length for a 246 m
nozzle for the range of injection pressures investigated.
 Downloaded from SAE International by Stony Brook Univ, Friday, December 09, 2016
16.67 mm
(a)
22.64 mm
(b)
23.79 mm
(c)
Figure 12: Effect of injection pressure on flame lift-off
length. The simulations are for a nozzle hole diameter of
246 m, an ambient density of 14.8 kg/m , and an
3 length. As the temperature is increased, the lift-off length
ambient temperature of 1000 K. The injection pressures
are (a) 40, (b) 138, and (c) 163 MPa.
Ambient Gas Density and Temperature Effects
The measurements of Siebers and Higgins indicate that
both ambient gas density and ambient gas temperature
have strong effects on flame lift-off length. They found
that as either density or temperature increases, lift-off
length decreases in a non-linear fashion. This trend is
illustrated in Fig. 11, which includes simulations with
ambient temperatures of 850 K (right-hand-side) and
1000 K (left-hand-side). The top row of Fig. 11 (Figs.
11(a) and 11(d)), for example, shows that the predicted
lift-off length increases as ambient temperature is
reduced for a relatively low injection pressure of 40 MPa.
This trend is also predicted as injection pressure is
increased to 138 MPa (middle row of Fig. 11) and 185
MPa (bottom row of Fig. 11).
Additional comparisons between the measured and
predicted flame lift-off lengths are presented in Fig. 13 for
an orifice diameter of 180 m and an injection pressure
of 138 MPa. In Fig. 13, ambient gas density increases in
any row from left to right, and ambient temperature
increases in any column from top to bottom. From the
images, it is clear that the liquid length decreases with
increasing ambient density, as shown by Siebers [7]. In
addition, Fig. 13 shows that, in general, the computed lift-
off length is in good agreement with the measured values
and that the models predict the trend of decreased lift-off
length with increased gas density. Furthermore, the trend
of decreased lift-off length with increasing gas
temperature is also predicted. Note, however, that
Siebers [7] showed that there is a strong dependence of
liquid length on ambient gas temperature which
apparently is not accurately captured by the present
spray model. This may be the reason for the over-
prediction of lift-off length in Fig. 13(i) which has the
shortest measured lift-off length of all cases considered
in the present study.
The effect of ambient temperature on flame lift-off length
is also illustrated in Fig. 14 for a nozzle hole diameter of
246 m, an ambient density of 14.8 kg/m , an injection
3
pressure of 138 MPa, and ambient temperatures of 850,
1000, and 1300 K. Again the trend of decreasing lift-off
length with increasing ambient temperature is captured.
Note, however, that while the measured and predicted
lift-off lengths in Figs. 14(b) and 14(c) are in excellent
agreement, the lift-off length in Fig. 14(a) for 850 K is
under-predicted. In addition, as for orifice diameter and
injection pressure, the results in Figs. 11, 13 and 14 for
ambient density and temperature are consistent with the
liquid and lift-off length crossover trends presented in
[9]. Siebers and Higgins showed that for low ambient gas
temperatures, the liquid length is shorter than the lift-off
decreases at a faster rate than the liquid length until the
two lengths are equal. For higher temperatures, the lift-
off length decreases past the crossover point and the
lift-off becomes shorter than the liquid length [9]. Siebers
and Higgins showed that the crossover point occurs at
lower and lower temperatures as density increases. For
a 180 m orifice diameter and an injection pressure of
138 MPa, the measured crossover points were shown to
occur at approximately 960 K and 1080 K for ambient
3
densities of 14.8 and 7.3 kg/m , respectively. As shown
3
in Figs. 13(a) 13(c) for an ambient density of 7.3 kg/m ,
the lift-off length is longer than the liquid length for an
ambient temperature of 982 K, similar to the liquid length
for an ambient temperature of 1100 K, and shorter than
the liquid length for a temperature of 1300 K. In addition,
as shown in Figs. 13(d) 13(f) for a density of 14.8
3
kg/m , the lift-off length is longer than the liquid length for
a temperature of 862 K, similar to the liquid length for a
temperature of 1000 K, and shorter than the liquid length
for a temperature of 1300 K. Thus, the approximate
crossover temperatures of 1100 and 1000 K are in
excellent agreement with the measured values of around
3
1080 and 960 K for densities of 7.3 and 14.8 kg/m ,
respectively. Note that additional simulations with
ambient temperatures between those in Fig. 13 would
need to be conducted to more accurately determine the
predicted crossover temperature.
 Downloaded from SAE International by Stony Brook Univ, Friday, December 09, 2016

48.23 mm 41.02 mm 29.84 mm

(a) (d) (g)

21.85 mm
26.17 mm 12.19 mm
(e)
(b) (h)

15.22 mm 9.17 mm 5.45 mm

(c) (f) (i)

Figure 13: Effect of ambient temperature and density on flame lift-off length. The simulations are for a nozzle hole diameter
of 180 m and an injection pressure of 138 MPa. The images are for ambient temperatures and densities of (a) 982 K and
3 3 3 3 3
7.3 kg/m , (b) 1100 K and 7.3 kg/m , (c) 1300 K and 7.3 kg/m , (d) 862 K and 14.8 kg/m , (e) 1000 K and 14.8 kg/m , (f)
3 3 3 3
1300 K and 14.8 kg/m , (g) 808 K and 30 kg/m , (h) 1000 K and 30 kg/m , and (i) 1300 K and 30 kg/m .
 Downloaded from SAE International by Stony Brook Univ, Friday, December 09, 2016

From Figs. 15 and 16, it is clear that the detailed

chemistry model accurately predicts ignition delay for all
of the injection timings, while the Shell+CTC model
significantly over-predicts ignition delay for the later
timings. In addition, the magnitude of peak pressure is
more accurately predicted by the SAGE model, even for
the more advanced start of injection timings. Note that
the SAGE simulations required approximately 16-24
56.35 mm
(a) hours of wall-clock time on 8 CPUs compared to 6-8
hours with the Shell+CTC model.

22.64 mm
(b)

10.75 mm
(c)

Figure 14: Effect of ambient temperature on flame lift-off

length. The simulations are for a nozzle hole diameter of
246 m, an ambient density of 14.8 kg/m , and an
3

injection pressure of 138 MPa. The ambient

temperatures are (a) 850, (b) 1000, and (c) 1300 K.

ENGINE SIMULATION RESULTS

The KIVA-3V/SAGE code was next applied to engine

simulations representing a start-of-injection timing swing
for the single-cylinder Caterpillar 3400 engine described
above. These cases were previously simulated by
Senecal [1] using the Shell ignition and CTC combustion
models. In that study, the models were tuned to match
ignition and combustion for the earliest timing (-9 deg.
ATDC) and the same values of the model constants
were then used for the additional timings. As shown on
the left-hand-side of Figs. 15 and 16, the ignition delay is
over-predicted for the later start-of-injections timings,
resulting in poor agreement with the measured pressure
traces.

The same cases were simulated in the present study

using detailed chemistry in place of the Shell and CTC
models. The results for these calculations are presented
on the right-hand-side of Figs. 15 and 16.
 Downloaded from SAE International by Stony Brook Univ, Friday, December 09, 2016

14 14
Measured Measured
12 Shell+CTC 12 Detailed Chemistry
Pressure (MPa)

Pressure (MPa)
10 10

8 8

6 6

4 4

2 2

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

crank angle (deg. ATDC) crank angle (deg. ATDC)

14 14
Measured Measured
12 Shell+CTC 12 Detailed Chemistry
Pressure (MPa)

Pressure (MPa)
10 10

8 8

6 6

4 4

2 2

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

crank angle (deg. ATDC) crank angle (deg. ATDC)

14 14
Measured Measured
12 12 Detailed Chemistry
Shell+CTC
Pressure (MPa)

10
Pressure (MPa)

10

8 8

6 6

4 4

2 2

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

crank angle (deg. ATDC) crank angle (deg. ATDC)

Figure 15: Comparison of predicted cylinder-averaged pressure traces with the Shell ignition and Characteristic Time
Combustion (CTC) models (left) and Detailed Chemistry (right) for start of injection timings of 9 deg. ATDC (top), -5 deg.
ATDC (middle), and 2 deg. ATDC (bottom).
 Downloaded from SAE International by Stony Brook Univ, Friday, December 09, 2016

14 14
Measured Measured
12 Shell+CTC 12 Detailed Chemistry
Pressure (MPa)

Pressure (MPa)
10 10

8 8

6 6

4 4

2 2

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

crank angle (deg. ATDC) crank angle (deg. ATDC)

14 14
Measured Measured
12 Shell+CTC 12 Detailed Chemistry
Pressure (MPa)

Pressure (MPa)
10 10

8 8

6 6

4 4

2 2

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

crank angle (deg. ATDC) crank angle (deg. ATDC)

14 14
Measured Measured
12 Shell+CTC 12 Detailed Chemistry
Pressure (MPa)

Pressure (MPa)

10 10

8 8

6 6

4 4

2 2

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

crank angle (deg. ATDC) crank angle (deg. ATDC)

Figure 16: Comparison of predicted cylinder-averaged pressure traces with the Shell ignition and Characteristic Time
Combustion (CTC) models (left) and Detailed Chemistry (right) for start of injection timings of +1 deg. ATDC (top), +4 deg.
ATDC (middle), and +7 deg. ATDC (bottom).
 Downloaded from SAE International by Stony Brook Univ, Friday, December 09, 2016
CONCLUSION
The recently developed SAGE detailed chemistry solver
was implemented into the KIVA-3V engine simulation
code for calculation of Diesel spray ignition and
combustion. SAGE utilizes the Message-Passing
Interface (MPI) to parallelize the kinetics calculations on
multiple processors. The resulting parallel simulation
times, which are starting to be competitive with those of
much simpler ignition and combustion models, are
significantly lower than if a single processor is used.
The KIVA-3V/SAGE modeling methodology was applied
to the experiments of Siebers and Higgins [9]. A reduced
n-heptane mechanism was used to model Diesel
combustion [26]. Extensive comparisons were made to
measurements of liquid and flame lift-off length for a
variety of nozzle hole diameters, injection pressures,
ambient gas temperatures, and ambient gas densities. In
general, the predicted flame lift-off length magnitudes
and trends were in excellent agreement with the
measurements.
The KIVA-3V/SAGE code was next applied to simulation
of a heavy-duty Diesel engine which was previously
modeled with the Shell ignition and Characteristic Time
Combustion models by Senecal [1]. The detailed
chemistry simulations more accurately predicted ignition
delay and cylinder-averaged pressure compared to the
previous simulations.
ACKNOWLEDGEMENTS
The authors would like to acknowledge Dr. Dennis
Siebers for use of the flame lift-off data and Dr. David
Montgomery for use of the experimental engine data. In
addition, the authors would like to acknowledge Niklas
Nordin of Chalmers University of Technology for use of
the n-heptane mechanism.
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CONTACT
P.K. Senecal is a partner and research engineer with
Convergent Thinking, LLC. Dr. Senecal received his B.A.
in Physics from Lawrence University and his M.S. and
Ph.D. degrees from the University of Wisconsin-
Madison.
E-mail: senecal@c-think.com