SPECIAL ISSUE PAPER 97

Validation of engine combustion models against

detailed in-cylinder optical diagnostics data for
a heavy-duty compression-ignition engine
S Singh1*, R D Reitz1, M P B Musculus2, and T Lachaux2
1 Department of Mechanical Engineering, The University of Wisconsin, Madison, Wisconsin, USA
2 Sandia National Laboratories, Livermore, California, USA

The manuscript was accepted after revision for publication on 11 October 2006.

DOI: 10.1243/14680874JER02406

Abstract: Three different approaches for modelling in-cylinder compression-ignition engine

processes for partially premixed combustion modes are compared with experimentally
observed cylinder pressure and in-cylinder images of liquid- and vapour-fuel penetration,
ignition, combustion, and soot formation in an optically accessible heavy-duty direct injection
engine. A multi-dimensional computational fluid dynamics model for engine combustion,
KIVA-3V, served as a common platform into which three different combustion submodels
were integrated: (1) characteristic time combustion (KIVA-CTC); (2) representative interactive
flamelet (KIVA-RIF); and (3) direct integration using detailed chemistry (KIVA-CHEMKIN).
Three different engine operating strategies with significant premixing of fuel and air prior to
ignition were investigated: low-temperature combustion achieved by charge dilution, with fuel
injection either (1) early, or (2) late in the engine cycle, and (3) long ignition delay, high-
temperature combustion (i.e. no charge dilution) with fuel injection near top dead centre of
the piston stroke.
Comparison of simulated cylinder pressure and heat-release rates with the experimental
results shows that all the combustion submodels predict the cylinder pressures and heat-release
rates reasonably well, but predictions of in-cylinder phenomena were significantly different
among the submodels. The KIVA-CHEMKIN submodel predictions agree best with experimental
observations of the location of ignition sites and the spatial distribution of soot and OH. The
KIVA-RIF model, which uses global quantities to account for turbulence–chemistry interactions,
under-predicts the flame lift-off, while ignition sites and species distributions are broader than
observed experimentally. The KIVA-CTC submodel greatly over-predicts the spatial extent and
total amount of in-cylinder soot.

Keywords: OH planar laser-induced fluorescence, soot laser-induced incandescence, laser

diagnostics, representative interactive flamelet (RIF), CHEMKIN, characteristic time
combustion (CTC), combustion model

1 INTRODUCTION but also because they can complement experimental

Computational models are widely used for prediction
and analysis of internal combustion engine perform-
ance and emissions. Predictive models are useful
not only because they can replace time-consuming
and costly research and development experiments,
* Corresponding author: Department of Mechanical Engineering,
The University of Wisconsin, 1500 Engineering Drive, Room 1011,
Madison, WI 53706, USA. email: singh002@erc.wisc.edu
data to yield a deeper understanding of the under-
lying chemical and physical processes responsible
for experimental observations. Spatial resolution of
models can range from relatively simple and fast
zero-dimensional simulations, e.g. reference [1], in
which the entire cylinder charge is assumed to be
ideally mixed, to a more complex multi-dimensional
computational fluid dynamics (CFD) codes, e.g. ref-
erence [2], which solves for transient fluid flow, spray
dynamics, and combustion processes on a spatial

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98 S Singh, R D Reitz, M P B Musculus, and T Lachaux
grid. With recent advances in computing technol-
ogy, multi-dimensional models are becoming more
widely used, owing to their ability to accommodate
complex engine geometries at high resolution and
with reasonable computational cost. For example,
the multi-dimensional computer code KIVA-3V
coupled with a genetic algorithm was recently used
by Wickman et al. [3] to optimize the combustion
chamber bowl geometry in a small-bore diesel
engine for reduced emissions and improved fuel con-
version efficiency.
Typically, model predictions are reliable only over
a limited range of conditions, which depends upon
the formulation of the model and on the available
experimental data against which it is validated. Over
the last two decades, multi-dimensional models have
been extensively validated and used to predict com-
pression-ignited (CI) and spark-ignited (SI) engine
performance and emissions [4–6]. However, much of
this validation was limited to conventional engine
combustion strategies. Recently, to improve fuel
economy and reduce pollutant emissions, engine
developers have been exploring alternative engine
operational strategies that are very unlike conven-
tional operating conditions, and computational
models are being challenged to predict over a wider
range of engine operating conditions.
The predictive capability of multi-dimensional
engine combustion models is limited by many fac-
tors, including the accuracy of their submodels. A
few of the more important submodels are for turbu-
lence, spray dynamics, and combustion. Full multi-
dimensional models are usually validated using
global engine performance data (e.g. cylinder press-
ure and apparent chemical heat-release rate) and
exhaust emissions. Agreement of model-predicted
cylinder pressure and exhaust emissions with corre-
sponding experimental data does not, however,
guarantee that the model-predicted in-cylinder pro-
cesses accurately reflect the true in-cylinder pro-
cesses. To validate in-cylinder predictions of spray
dynamics, combustion, and pollutant formation, a
more comprehensive comparison with in-cylinder
experimental observations is required. This paper
presents a comparison of multi-dimensional com-
puter model predictions against in-cylinder obser-
vations of liquid- and vapour-fuel penetration,
ignition, combustion, and pollutant formation ob-
tained from multiple imaging diagnostics in an
optically accessible engine. The KIVA-3V release 2
code developed at the Los Alamos National Lab-
oratory [7] and modified at the University of
Wisconsin provides a multi-dimensional model
framework into which three combustion submodels
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are implemented: (1) characteristic-time combustion
(KIVA-CTC); (2) CFD integrated with detailed chem-
istry (KIVA-CHEMKIN); and (3) representative inter-
active flamelet (KIVA-RIF). All other submodels
(including spray dynamics, turbulence, heat transfer,
etc.) are the same for each model formulation, so
that differences in the model predictions should be
entirely owing to differences in combustion model-
ling approaches. The range of applicability of these
models was validated against experimental data from
three low-load engine operating strategies having
significant premixing of fuel and charge gases before
the onset of combustion: low-temperature combus-
tion (LTC) achieved by charge dilution, with fuel
injection either (1) early, or (2) late in the engine
cycle, and (3) long ignition delay, high-temperature
combustion (HTC; i.e. no charge dilution) with fuel
injection near top dead centre (TDC) of the piston
stroke.
In a previous publication by the current authors
[8], the same three combustion submodels were
validated against cylinder pressure, apparent heat-
release rate (AHRR), exhaust NO emissions, two-
x
colour soot thermometry data, and high-speed soot
luminosity imaging. In this paper, the model predic-
tions are further compared with in-cylinder planar
laser diagnostic images of: (1) laser light elastically
scattering off the liquid-fuel spray; laser-induced
fluorescence of both (2) OH and (3) vapour-phase
fuel molecules; (4) laser-induced incandescence of
soot; and line-of-sight imaging of (5) ignition chemi-
luminescence and (6) soot luminosity.
2 EXPERIMENTAL SET-UP
2.1 Engine and operating conditions
An optically accessible, single-cylinder, direct-
injection (DI), four-stroke diesel engine based on a
Cummins N-series production engine was used in
this investigation. Figure 1 shows a schematic of the
optical engine, and Table 1 summarizes the specifi-
cations of this engine. A complete description of the
engine and its specifications is available in references
[9] to [11].
The engine cylinder bore is 139.7 mm and the
piston stroke is 152.4 mm, yielding a displacement
of 2.34 l per cylinder. To provide optical access, the
engine is equipped with an extended piston and flat
piston-crown window. As shown in Fig. 1, a station-
ary mirror placed below the piston window provides
a view of the combustion chamber to the camera
imaging system. Another window replaces one of the
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 Validation of engine combustion models 99

Table 1 Engine and injector specifications

Engine base type Cummins N-14, DI diesel
Number of cylinders 1
Number of intake valves 2
Number of exhaust valves 1*
Combustion chamber Quiescent, DI
Swirl ratio 0.5
Bore×stroke (cm) 13.97×15.24
Bowl width, depth (cm) 9.78, 1.55
Displacement (l) 2.34
Connecting rod length (cm) 30.48
Geometric compression ratio 11.2:1
Simulated compression ratio 16:1
Fuel injector type Common-rail, pilot-valve
actuated
Cup (tip) type Mini sac
Number of holes 8, equally spaced
Spray pattern included angle 152°
Rail pressure (bar) 1200 or 1600
Nozzle orifice diameter (mm) 0.196
Nozzle orifice L/D 5

* In this optically accessible diesel engine, one of the two

exhaust valves of the production cylinder head was replaced
by a window and periscope.

different combustion environments owing to the

Fig. 1 Engine schematic with laser/imaging diagnostic
set-up (top), and top view of the optical piston
and piston bowl, showing orientation of the
eight diesel jets, the laser sheet, and the window
in the piston bowl wall
two exhaust valves in the cylinder head to provide
imaging access to the squish region above the piston,
but this perspective was not used in the current
study. Additional windows located around the top of
the cylinder allow optical access for laser imaging
diagnostics. As shown in the bottom of Fig. 1, the
piston bowl wall was fitted with an optical window
that matched the bowl contours to allow laser sheet
access into the combustion bowl of the piston along
the axis of one of the eight fuel jets.
Three different operating conditions were selected
as representative of the three modes of long ignition
delay partially premixed combustion, as described in
Table 2. The three operating conditions produce
extent of dilution and the relative differences be-
tween duration of injection (DOI) and ignition delay
(ID) [8]. The first condition in Table 2 is characterized
as HTC because the charge gas is undiluted air (21
per cent oxygen by volume), and the resulting peak
adiabatic–stoichiometric flame temperature is rela-
tively high (2700 K). For this condition, fuel injection
was initiated near TDC and a relatively long ID was
achieved by using cool engine intake temperatures.
This condition represents a typical example of low-
load conventional diesel combustion with a large
premixed burn and relatively little mixing-controlled
combustion (MCC).
The two remaining conditions are characterized as
LTC because the oxygen volume fraction in the
charge gas was reduced to 12.7 per cent by dilution,
so that the peak adiabatic–stoichiometric flame tem-
peratures were reduced to approximately 2200 K (see
Table 2). In a production engine, exhaust gas recircu-
lation (EGR) typically provides dilution to reduce the
intake oxygen volume fraction. In the optical engine
of the current study, however, the fuel injector was
skip-fired, with fuel injected every tenth engine cycle
to avoid thermal loading problems, so EGR was not
an option (engine speed was maintained between
fired cycles by an electric dynamometer connected
to the crankshaft). Rather, the intake stream was
diluted with a metered flow of nitrogen gas to achieve
12.7 per cent oxygen by volume.
Two different fuel injection strategies were selected
for the LTC operating conditions: early injection,
starting at −22° ATDC, and late injection, starting at
TDC (see Table 2). Note that for both of these LTC

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100 S Singh, R D Reitz, M P B Musculus, and T Lachaux

Table 2 Test matrix

High temperature, Low temperature, Low temperature,
long ID early injection late injection

Speed (r/min) 1200 1200 1200

IMEP (bar) 4.5 3.9 4.1
Injection pressure (bar) 1200 1600 1600
Intake temperature (°C) 47 90 70
BDC temperature (°C) 62 92 78
Intake pressure (kPa) 192 214 202
TDC motored temperature (K) 800 870 840
TDC motored density (kg/m3) 22.3 22.9 22.5
Peak adiabatic flame temperature (K)* 2700 2256 2164
SOI (°ATDC) −5 −22 0
Injection quantity (mg) 61 56 56
DOI (CAD) 10 7 7
O concentration (vol. %) 21 12.7 12.7
2
IMEP, indicated mean effective pressure; BDC, before dead centre; SOI, start of injection; DOI, duration of
injection; ATDC, after top dead centre; CAD crank angle degree. The intake temperatures and pressures
shown are significantly higher than typical values for production engines because of the low compression
ratio of the optical engine. Owing to compromises necessary to implement optical access in the engine, the
geometric compression ratio of the optical engine is only 11.2:1, compared with 16:1 in the production
engine. As a result, elevated intake-air temperatures and pressures are required to yield charge conditions
near TDC that are typical of those in the production engine.
* The peak adiabatic flame temperatures for each condition were calculated for a stoichiometric mixture of
fuel and charge gas adiabatically compressed to the peak cylinder pressure, as described in reference [11].

conditions, the fuel injection pressure was increased
to 1600 bar, compared with 1200 bar for the HTC
condition. The higher injection pressure was selected
to promote faster pre-combustion mixing, and to
increase the rate of fuel delivery. With faster fuel
delivery, the DOI was shortened such that the ID
became comparable with, or longer than, the DOI.
Note that the late-injection condition is somewhat
similar to the modulated by kinetics (MK) combus-
tion operating condition suggested by Kimura et al.
[12, 13], but with two significant differences: first,
the swirl ratio (0.5) is not as high as in typical MK
combustion conditions (3 or more); second, the
period between the end of injection (EOI) and start
of combustion (SOC), termed ‘ignition dwell’, is
smaller than that of the previous MK combustion
implementations. In spite of these differences in
engine controlling parameters, a major part of the
heat release is still expected to be controlled by kin-
etics (not mixing), similar to the MK combustion
operating condition of Kimura et al. [12, 13].
2.2 Fuel and fuel injector
The engine is equipped with a non-production, high-
pressure, electronically controlled, common-rail fuel
injector. Specifications for the fuel injector are
included in Table 1. This injector uses a solenoid-
actuated pilot valve and a pressure-balanced needle
to control fuel delivery. It is capable of multiple injec-
tions at up to 2000 bar fuel rail pressure. For the
experiments presented here, an eight-hole, mini-sac
injector cup (tip) was employed, having an included
angle of 152° (14° down-angle from the firedeck).
The eight fuel orifices are equally spaced and have
nominal diameters of 0.196 mm. The rate of injection
was measured using a momentum-based meter, as
described in reference [11]. As described above, the
fuel was injected in only one out of ten cycles to
minimize thermal loading on the optical engine. The
properties of the diesel fuel used in the current study
are given in reference [14].
2.3 Laser sheets and camera set-up
Two different laser systems were used in this study.
First, an optical parametric oscillator, pumped by the
third harmonic of an Nd:YAG laser generated 10 Hz,
10 ns pulsed laser radiation near 568 nm, which was
frequency doubled to near 284 nm at 17 mJ per pulse
for the fluorescence diagnostics. Second, a 10 Hz
frequency doubled Nd:YAG laser generating 10 ns
pulses at 532 nm with 35 mJ per pulse. Both beams
were converted into thin (less than 1 mm thick)
sheets using a combination of cylindrical and spheri-
cal lenses, as shown in Fig. 1. The two sheets were
overlapped and directed through a cylinder-wall
window and into the combustion chamber at a slope
of 14° from the horizontal and parallel to the axis of
the fuel jet that was inline with the cylinder-wall and
piston-bowl-wall windows. After being clipped by the
window aperture, the sheets were about 30 mm wide
inside the combustion chamber. For a portion of the
piston stroke (crank angle range of 22°–30° from
TDC) the top surface of the bowl-wall window inter-
sected the nominal jet axis, along which the laser

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 Validation of engine combustion models
sheets were normally aligned. To avoid interference,
from 22° to 26° from TDC, the laser sheets were
moved vertically down by 3 mm from the nominal
fuel-jet axis, and from 27° to 30° from TDC, the sheets
were moved vertically up by 3 mm from the nominal
jet axis. After the top of the piston-bowl-wall window
had cleared the path of the laser sheets, the sheet
elevation was returned to the elevation of the nom-
inal jet axis.
Six different optical/imaging diagnostics were
combined in various simultaneous pairings. Either
naturally occurring luminescence or laser-induced
emission for each diagnostic was recorded by a
pair of cameras viewing the combustion chamber
through the piston-crown window. After reflecting off
a stationary mirror, the emitted light was chromati-
cally separated and directed to the two gated, inten-
sified, ultraviolet (UV)-sensitive cameras by a 450 nm
cut-off dichroic beamsplitter, which reflected UV
light and transmitted visible light (see Fig. 1).
Camera 1, which received long-wavelength (visible)
light, was equipped with a Nikkor 105 mm f/2.5, glass
camera lens, while camera 2, which received short-
wavelength (UV) light, was equipped with a UV-
Nikkor 105 mm f/4.2 camera lens. In addition, a filter
pack appropriate for each diagnostic was placed in
front of the lenses for each camera. Owing to speed
limitations of the pulsed lasers (10 Hz), only one
image could be acquired for each engine cycle.
Accordingly, to generate a statistical data set, images
were acquired at each crank angle of interest in sets
of 12, from 12 different engine cycles. Although the
IMEP for these operating conditions was relatively
stable, cycle-to-cycle variation of many of the imaged
in-cylinder phenomena was significant, so that com-
parison of instantaneous images with model predic-
tions was difficult. Ensemble averaging of the images
was deemed inappropriate, because it blurred the
observations and the resulting averaged image was
not representative of the features observed in instan-
taneous images. Instead, the full experimental image
set for each diagnostic was carefully surveyed, and
the image most representative of the most frequently
observed in-cylinder features was selected for
Table 3 Optical diagnostics
Diagnostic
Laser-elastic (Mie) scattering (LMS) [15]
Planar laser-induced fluorescence of OH (OH-PLIF) [16]
Broadband planar laser-induced fluorescence (BB-PLIF) [17]
Planar laser-induced incandescence of soot (soot-LII) [18–20]
Chemiluminescence imaging [19, 21]
Soot luminosity [19, 22]
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101
comparison with model predictions in the Results
section.
2.4 Optical diagnostics
The in-cylinder spray, combustion, and pollutant-
formation processes were visualized using six
optical/imaging diagnostics. The diagnostics are
briefly listed in Table 3, and more detailed (and
lengthy) descriptions of each diagnostic can be
found in the references cited in Table 3. Although
detailed descriptions of the optical diagnostics are
not provided here, guidelines to aid the reader to
interpret the diagnostic images are provided in the
Results section.
3 COMPUTATIONAL MODELS
The three engine operating conditions were simu-
lated using the KIVA-3V release 2 [7], implemented
with three different combustion submodels. All
other submodels, which included the hybrid Kelvin
Helmholtz–Rayleigh Taylor (KH–RT) spray break-up
model [23] and the re-normalized group (RNG) k–e
turbulence model developed by Han and Reitz [24],
were identical for all three implementations.
3.1 KIVA-CTC submodel
This widely used submodel is attractive owing to its
relative simplicity and its validated accuracy for HTC
conditions [25]. It has the shortest computational
time of the three combustion submodels of the cur-
rent study.
3.1.1 Auto-ignition
Ignition is predicted by the Shell model [26], which
uses a simplified reaction mechanism to simulate the
auto-ignition of hydrocarbon fuels. The mechanism
consists of five generic species (fuel, oxygen, radicals,
intermediate species, and branching agents) and
eight generic reactions with initiation, propagation,
branching, and termination steps. Details of the
Measurement
Planar liquid-fuel spray imaging
Planar imaging of OH radicals
Planar imaging of unburned fuel and combustion
intermediates
Planar soot distribution
Line-of-sight ignition and combustion locations
Line-of sight distribution of hot, radiating soot
Int. J. Engine Res. Vol. 8
102 S Singh, R D Reitz, M P B Musculus, and T Lachaux
model implementation can be found in Kong and
Reitz [27]. The standard ignition model constants [4]
were tuned slightly to better predict the ID, but were
thereafter kept the same for all three operating con-
ditions. The ignition model was used only for the
low-temperature chemistry. After ignition (i.e. when
the local gas temperature became greater than
1100 K), the main combustion submodel described
below simulated the subsequent chemistry.
3.1.2 Main combustion
The KIVA-CTC model calculates the equilibrium con-
centration of each species and the corresponding
laminar and turbulent characteristic times to deter-
mine species conversion rates [27]. Seven major
combustion species are considered: fuel, O , N , CO ,
2 2 2 interaction is not considered (i.e. the mixture is
H , H O, and CO. The time rate of change of the
2 2
concentration of species k is given as [4]
dY Y −Y*
k =− k k (1)
dt t and [35].
c
where Y is the concentration of species k, Y* is the
k k
local and instantaneous thermodynamic equilibrium
concentration, and t is the characteristic time (1/e)
c x
to reach equilibrium. The characteristic time is cal-
culated as the sum of a kinetic laminar time-scale
and a turbulent mixing time-scale, as described in
reference [4].
3.1.3 NO and soot
x x
In the KIVA-CTC submodel, NO emissions are pre-
x
dicted using the extended Zeldovich mechanism
[28], and soot emissions are predicted by a phenom-
enological soot model that uses the Hiroyasu soot
formation model [29] and the Nagle–Strickland-
Constable (NSC) soot oxidation model [30]. In the
formation model, the parent fuel molecule is the
species from which soot forms.
3.2 KIVA-CHEMKIN submodel
This is the most chemically detailed combustion
model implemented in the current study, and re-
quired the longest computational times.
3.2.1 Ignition and main combustion
A skeletal reaction mechanism for n-heptane with 30
species and 65 reactions [31] simulated the diesel
fuel chemistry. The skeletal mechanism retains the
main features of a larger, more detailed mechanism
[32] and includes reactions of polycyclic aromatic
hydrocarbons. The mechanism was validated using
constant-volume ID data and engine combustion
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experiments [31]. While this reduced n-heptane
mechanism is a suitable model for the combustion
reactions of diesel fuel, the physical properties of
heptane (e.g. density, distillation) are unlike those of
diesel fuel. The physical properties of heavier hydro-
carbons (dodecane, tetradecane, hexadecane, etc.)
are more similar to diesel fuel, and any of these could
be used as a surrogate for diesel fuel. In this investi-
gation, tetradecane was chosen as a surrogate to
model the non-chemical-kinetic processes of fuel
injection, spray break-up, and evaporation.
The CHEMKIN chemistry solver [33] was inte-
grated into the KIVA-3V code to solve the n-heptane
reaction mechanism. The convective and diffusive
transport is modelled using the RNG k–e turbulence
model, and sub-grid-scale turbulence–chemistry
assumed to be homogeneous within each compu-
tational cell). Further details of model formulation
and implementation can be found in references [34]
3.2.2 NO and soot
x
In the KIVA-CHEMKIN submodel, NO emissions
are simulated by a reduced NO mechanism that
x
was derived from the Gas Research Institute (GRI)
NO mechanism [36]. Consequently, four additional
species (N, NO, NO , N O) and nine reactions are
2 2
added to the n-heptane chemistry mechanism [37].
The reactions account only for thermal NO forma-
tion; prompt NO chemistry is not modelled. Three
x
of the nine reactions are the extended Zeldovich
reactions [28], and the other six account for thermal
NO formation through NO and N O reactions path-
x 2 2
ways. The NO and N O reactions were included
2 2
because LTC conditions favour formation of these
two species more than HTC conditions do [28].
As in the KIVA-CTC submodel, soot emissions are
predicted by the Hiroyasu soot formation model [29]
and the NSC soot oxidation model [30]. However, in
the KIVA-CHEMKIN submodel, acetylene (C H ) is
2 2
used as the soot formation species rather than the
parent fuel molecule because acetylene is a more
appropriate soot precursor species, and is part of
the reduced n-heptane mechanism (acetylene is not
present in the KIVA-CTC chemistry). Other than its
use of acetylene as a precursor species, the soot
model is not part of the n-heptane main combustion
mechanism. That is, the soot formation and oxi-
dation reactions are calculated separately from the
main combustion and NO chemistry calculations.
The present soot model has been validated under
constant volume conditions and predicts the sooting
tendency of diesel sprays well [35].
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 Validation of engine combustion models 103

3.3 KIVA-RIF submodel
This model is intermediate in terms of computa-
tional cost between the KIVA-CTC and KIVA-
CHEMKIN models. The flamelet equations provide a
provision for considering sub-grid-scale turbulence,
although this feature is not resolved locally because
sub-grid-scale effects are simulated using domain-
averaged turbulence quantities.
3.3.1 Ignition and main combustion
The flamelet concept is based on the assumption
that the smallest turbulent time and length scales are
much larger than the corresponding chemical scales,
and there exists a locally undisturbed thin sheet
where chemical reaction occurs [5]. This sheet is
treated as an ensemble of counter-flow diffusion
flames, called flamelets. The advantage of the above
treatment is that all reacting scalars can be uniquely
related to the mixture fraction variable, Z, which
describes the local fuel-to-air ratio for non-premixed
combustion, such as in conventional diesel engines.
The local flamelet structure is described by the
flamelet equations for species and enthalpy assum-
ing unity Lewis number [38] as
A B
∂Y x ∂2Y v̇ W
k= k + k k
∂t 2 ∂Z2 r
study adopts the model proposed by Demoulin and
Borghi [40]. The detailed model equations are de-
scribed in references [40] and [41]. The fuel chemis-
try was modelled using the same reduced n-heptane
mechanism as described above for the KIVA-
CHEMKIN submodel.
3.3.2 NO and soot
x
The NO and soot models used were the same as for
x
the KIVA-CHEMKIN sub-model.
3.4 Computational grid and initial conditions
The piston geometry and computational grid are
shown in Fig. 2. The diesel injector has eight equally
spaced nozzle holes, so the combustion chamber was
represented by a 45° sector mesh with periodic
boundary conditions. All major geometric dimen-
sions of the combustion chamber – including cylin-
der bore, stroke, bowl dimensions, and squish height
– were exactly replicated in the computational grid.
An additional artificial grid in the crevice region
accounted for the additional volume occupied by the
ring land, valve, and optical window crevices. In this
way, the geometric compression ratio in the model
was the same as for the actual engine. The mesh was
(2) created using the standard KIVA-3V pre-processor.
The mesh was composed of about 80 000 compu-

A B
∂T x ∂2h N x ∂2Y v̇ W ∂P tational cells at BDC with 1.2×1.2×1.2 mm cell size
c = −∑h k+ k k − (3)
p ∂t 2 ∂Z2 k 2 ∂Z2 r ∂t near the piston bowl wall. The cell size is smallest
k=1 near the cylinder axis (Fig. 2) and largest at the cylin-
where x is the scalar dissipation rate defined as der wall (1.2×1.5×1.2 mm).
The computations were started from intake valve
A B
∂Z 2
x=2D (4) closure (IVC) with a uniform mixture distribution in
∂x
the cylinder. The swirl was initialized based on wheel
where D is the diffusion coefficient of the mixture flow velocity profile [2]. For low-swirl heavy-duty DI
fraction. engines, the turbulent kinetic energy near TDC is not
The CFD code provides the necessary parameters very sensitive to initialization of the turbulent quan-
to the flamelet code for solving the flamelet equa- tities at IVC [42]. A low value of turbulent kinetic
tions, and the species mass fractions obtained from
the flamelet code are passed on to the CFD code.
Appropriate modeling of the scalar dissipation rate
accounts for the transient effects of the turbulent
flow on chemistry. The turbulent mean values of the
reactive scalars can be evaluated once the con-
ditional scalar dissipation rate and the probability
density function (PDF) of the mixture fraction, P̃(Z),
are known, as described in references [38] and [39].
Turbulent combustion models originally devel-
oped for gaseous flames have been applied to simu-
late spray combustion processes without considering
the effects of vaporization on small-scale turbulent
mixing and turbulent combustion. In order to ac- Fig. 2 A 45° sector computational grid at 0° ATDC
count for the effects of vaporization, the present (80 000 cells at BDC)

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104 S Singh, R D Reitz, M P B Musculus, and T Lachaux
energy (<1 per cent of mean piston speed) and a
small length scale (10 per cent of cylinder bore) were
assumed at IVC to initialize the turbulent flow field.
The pressure at IVC was initialized based on the
experimental pressure trace, and the IVC tempera-
ture was calculated assuming isentropic com-
pression from BDC to IVC. The injection rate shape
was taken from experimental data, acquired using a
momentum-based rate-of-injection meter [11].
4 RESULTS AND DISCUSSION
4.1 HTC condition
4.1.1 AHRR and cylinder pressure
For the HTC condition, the 8.75 CAD ID is relatively
long, and rapid combustion of a significant quantity
of premixed fuel causes a high peak AHRR with
mostly premixed combustion, as shown in Fig. 3.
Note that prior to calculating the experimental
AHRR, the pressure data were smoothed using a
Fourier series low-pass filter to remove significant
acoustic ringing in the pressure data [11]. Although
this filtering technique does not affect the integrated
heat release (total area under the AHRR curve), the
magnitude of the peak AHRR is reduced somewhat
and the sharp features in the AHRR data smoothed.
Therefore, the model-predicted peak AHHR cannot
be directly compared with the experimental peak
AHRR. However, the KIVA-CHEMKIN and the KIVA-
RIF models clearly predict a shorter ID than the
experiment, while the KIVA-CTC model predicts a
longer ID. Furthermore, the KIVA-RIF model pre-
dicted a higher peak AHRR compared with KIVA-CTC
and the KIVA-CHEMKIN models.
Fig. 3 Experimentally measured and modelled cylin-
der pressure and AHRR, and measured mass
rate of injection profile for the HTC condition
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4.1.2 Liquid- and vapour-fuel distributions
Figure 4 shows a comparison of experimentally
observed and model-predicted liquid-fuel and
vapour-fuel distributions. The left column shows the
experimental images, and the remaining three col-
umns show the model predictions, as labelled for
each of the three combustion submodels. The per-
spective for the images is an upward view through
the large piston-crown window. The field of view
does not encompass the entire combustion chamber,
but rather it focuses on one of the eight jets, at the
3 o’clock position from the camera’s perspective. The
white curve on the right of each experimental image
represents the inner surface of the piston bowl,
which is about 49 mm away from the injector tip,
indicated by a white dot on the left side of each
image. The number in the bottom right corner of
each experimental image is the crank angle at which
the image was taken. For the model, recall that only
a single fuel jet is simulated within a 45° sector grid.
The model images thus show a 45° slice of the full
360° view of the bowl region of the combustion
chamber. The curved edges on the right side of the
model images are the inner surface of the piston
bowl, and the apex of the triangular domain at the
left of the model images is the location of the injec-
tor tip.
Representative, instantaneous images from two
simultaneous optical diagnostics are shown in the
left column of Fig. 4, with laser-light Mie scattering
off liquid fuel droplets (LMS) false-coloured blue and
planar BB-PLIF of fuel molecules false-coloured
green. The relative gains of the camera image intensi-
fiers are also noted at the top of each image. Model
predictions of liquid fuel are shown in Fig. 4 in two
ways. First, the modelled liquid-fuel parcels, each of
which represents a group of droplets, are represented
by circles with equal diameters, as shown in Fig. 4
(small red circles). This rendering technique is some-
what lacking, however, because the circle distri-
bution is not clearly quantitative of the local liquid-
fuel mass. Second, as a complementary visualization,
the local liquid-fuel ‘density’ in each cell (mass of
liquid fuel divided by the cell volume) along the
plane of the nominal jet axis is also presented in the
model predictions of Fig. 4, using a blue colourmap.
Because of the finite grid scale, the post-processing
scheme described above blurs the blue-colour
liquid-fuel density distribution somewhat, so that it
is slightly broader than the distribution of red par-
cels. Model predictions of vapour-fuel density in the
plane of the nominal jet axis are also shown in the
three model columns of Fig. 4, false-coloured green.
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 Validation of engine combustion models 105

Fig. 4 Experimentally observed LMS (blue) and BB-PLIF (green) and model-predicted liquid-
fuel (red circles and blue colour) and vapour-fuel mass fraction (green) for the HTC
condition

The liquid fuel (LMS, blue) first appears in the
experimental image at −5° ATDC, coincident with
the actual start of injection. Up to −1° ATDC, the
leading edges of the LMS and the BB-PLIF images
remain coincident, indicating that liquid and vapour
phases of the fuel penetrate almost equally. At 1°
ATDC, the leading edge of the BB-PLIF distribution
(green) in the experimental image penetrates farther
than the leading edge of the LMS signal (blue). In
this image, the downstream BB-PLIF signal arises
primarily from vapour-phase fuel, since the LMS
image shows that significant liquid fuel does not exist
so far downstream. Also note that the intensity of the
BB-PLIF in the experimental image at 1° ATDC is
very weak in the upstream direction (towards the
injector). This occurs because the vapour fuel
strongly attenuates the UV laser light, so that up-
stream regions of the jet are not illuminated as well,
and therefore yield a smaller fluorescence signal.
Vapour fuel is certainly present farther upstream, but
this BB-PLIF diagnostic is only capable of detecting
fuel near the leading edge of the jet, where attenu-
ation is minimal, as described in reference [17].
Therefore, at 1° ATDC and later, the BB-PLIF signal
(green) represents a visualization of the leading edge
of the vapour-fuel jet only.
The liquid- and vapour-fuel penetration distances
predicted by all three models agree reasonably well
with the strongest LMS signal and BB-PLIF per-
imeter. In many of the experimental LMS images,
however, some weak elastic-scattering signal is
present downstream of the bright leading edge of the
liquid-fuel-spray tip apparent in Fig. 4. The authors
believe that this weak signal is from pockets of un-
vaporized fuel, probably the heavy ends of the multi-
component fuel, and these pockets of liquid fuel are
also observed for other operating conditions. Only
KIVA-CTC and KIVA-CHEMKIN predict small pockets
of liquid fuel (blue) in the regions downstream of the
strong LMS perimeter. As will be discussed in the

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106 S Singh, R D Reitz, M P B Musculus, and T Lachaux
next section, these differences in the predicted extent
of fuel vaporization are caused by differences in
low-temperature chemical heat release predicted by
the various models. At 3° ATDC, both the KIVA-
CHEMKIN and the KIVA-RIF models predict de-
pletion of vapour fuel at the periphery of the jet
owing to the start of second-stage combustion (SSC).
The penetration of liquid and vapour fuel for both
the experiments and models is plotted in Fig. 5.
For the experiments, the liquid- and vapour-fuel
penetration are quantified as the farthest down-
stream distance that either the elastic-scattering or
fluorescence signal is detected, using an appropriate
intensity threshold [15, 43]. The model-predicted
liquid-fuel penetration is defined as the distance
from the injector to the furthest liquid particle from
the injector, and the vapour penetration is measured
from the model images using a threshold of 10 per
cent of the maximum vapour-fuel concentration.
Initially, the model-predicted liquid-fuel penetration,
or liquid length (LL), matches very well with the
measurements (Fig. 5). Later in the injection event,
all three model solutions frequently predict pockets
of liquid fuel at the tip of the spray that are isolated
from the rest of the more continuous upstream
liquid-fuel spray. These isolated liquid-fuel pockets
Fig. 5 Experimentally observed and model-predicted
liquid length (LL), vapour penetration, mass
rate of injection profile, and in-cylinder liquid-
fuel fraction for the HTC condition
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are readily apparent in the model-predicted fuel dis-
tributions in Fig. 4, especially in the 1° and 3° ATDC
images for the KIVA-CTC and KIVA-CHEMKIN
models. When these isolated pockets eventually
vaporize, the LL suddenly snaps back to the furthest
downstream liquid fuel remaining, which is often sig-
nificantly further upstream because of the ‘break’ in
the liquid-fuel distribution. The sudden decreases in
the model-predicted LL plotted in Fig. 5 correspond
to these isolated liquid pocket vaporization events,
which occur multiple times for the KIVA-CTC and
especially the KIVA-CHEMKIN model, causing the
apparent oscillation in the LL late in the injection
event. Finally, isolated pockets of liquid fuel are also
apparent in many of the experimental LMS images.
Recall that the single, instantaneous LMS images are
acquired from different cycles, so it is not possible to
observe evolution and evaporation of isolated liquid-
fuel pockets in the experimental data. However, such
pocket-vaporization events would be manifested by
increased cycle-to-cycle variation in the experimen-
tal data (black dots in Fig. 5), which clearly increases
at about the same time that the models show liquid-
pocket vaporization events.
The model-predicted LL is also affected by the
amount and location of low-temperature ignition
sites. First, regarding the KIVA-CTC model, the pre-
dicted ID for SSC is too long, and the Shell ignition
model predicts little heat release during low-
temperature ignition, so that temperatures in the jet
remain relatively low. The liquid fuel, including
isolated pockets at the tip of the jet, can therefore
survive much longer, so that the KIVA-CTC model
greatly over-predicts the LL. Note that around 4°
ATDC, an isolated pocket of liquid fuel at the tip of
the KIVA-CTC jet finally vaporizes, resulting in a
sudden and drastic drop in LL (Fig. 5). Regarding the
KIVA-CHEMKIN and KIVA-RIF models, the reduced
n-heptane chemistry mechanism predicts more
significant low-temperature heat release early in
ignition than does the Shell model. The increase in
temperature resulting from the low-temperature heat
release aids vaporization of liquid fuel, especially at
the tip of the jet, resulting in a more accurate predic-
tion of the LL. For the KIVA-RIF model, however, a
large portion of the liquid-fuel spray vaporizes sud-
denly at 1° ATDC, leading to sudden drop in LL as
shown in both Figs 4 and 5. Furthermore, the LL
predicted by KIVA-RIF remains short, and does not
oscillate, as it does for the KIVA-CHEMKIN and KIVA-
CTC models. This is because at 1° ATDC, KIVA-RIF
predicts cool-flame (CF) ignition throughout the jet
cross-section, which helps to vaporize the isolated
liquid pockets in the mid- and downstream region
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 Validation of engine combustion models
of the jet. On the other hand, for the KIVA-CHEMKIN
mode, these isolated liquid pockets survive for a
longer time. The penetration and subsequent evap-
oration of the liquid pockets result in oscillation in
LL. Clearly, for this long ID operating condition, it is
important to predict the temperature rise and
resulting effects on liquid-fuel vaporization owing to
ignition chemistry. Such a significant ignition chem-
istry influence on liquid-fuel vaporization is in con-
trast to conventional diesel combustion, for which
the liquid-fuel vaporization is primarily driven by
entrainment of hot ambient gases [43]. Finally, the
liquid fuel in the experimental image was last
observed at 4° ATDC, but the models predict a small
amount of residual liquid fuel near the nozzle and
along the jet axis for a short time after the end of
injection. At the end of injection near 5° ATDC, the
models predict that about 4 per cent of the total fuel
injected remains as liquid, which subsequently
vaporizes almost completely by 8° ATDC, as shown
in Fig. 5. This late-vaporizing liquid fuel, if present
in the experiments, surely would have been detected
by LMS.
In the experiments, prior to the start of SSC when
the AHRR increases rapidly (near 4° ATDC), the only
likely sources of broadband fluorescence from UV
laser excitation are fuel molecules. Therefore, fluo-
rescence in the BB-PLIF images up to 4° ATDC can
be interpreted entirely as fuel fluorescence, and its
penetration is compared with the model predictions
in Fig. 5. All of the models predict penetration of the
leading edge of vapour fuel quite well. Of course,
after the start of SSC, the KIVA-CHEMKIN and KIVA-
RIF models show a decreasing vapour fuel penetra-
tion owing to consumption of fuel near the bowl
wall. This occurs after the tip of the vapour-fuel jet
impinges on the piston bowl wall in the experimental
images, so that reliable vapour-fuel distribution
cannot be discerned from the BB-PLIF images. The
KIVA-CTC model predicts longer SSC ID, so it pre-
dicts vapour fuel persisting near the piston bowl wall
until about 8° ATDC.
4.1.3 Onset and development of auto-ignition sites
Naturally occurring luminous emission from engine
combustion can be divided into three sources.
(1) During early ignition stages, species that include
CH, C , and formaldehyde (CH O) emit weak, rela-
2 2
tively broadband chemiluminescence emission from
about 360 to about 560 nm [19, 21]. (2) Later, high-
temperature reactions produce greater amounts of
OH and CH, yielding an increase in the chemilumi-
nescence intensity by several orders of magnitude
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107
[22]. (3) Finally, soot may form shortly after the start
of HTC, and the resulting soot luminosity is typically
another several orders of magnitude stronger than
the high-temperature chemiluminescence [21, 22].
In the current study, camera 1 in Fig. 1 imaged all
the three components of natural emission, together.
The emission during ignition reactions is dominated
by chemiluminescence, but can be very weak, requir-
ing a very high camera gain. As other, brighter com-
ponents of natural emission arose, such as soot
luminosity, a much lower effective intensifier gain
was used, so that the weaker emission from chemi-
luminescence was very dim. For all natural lumin-
osity images, the camera gate width was set to 70 ms,
which is equivalent to about one-half CAD at
1200 r/min (the recorded natural emission is inte-
grated over one-half CAD).
The accuracy of model predictions of the onset
and progression of low- and high-temperature
ignition sites is validated by comparison of chemi-
luminescence images with the model-predicted
cylinder gas temperature along the plane of the
nominal fuel-jet axis. This comparison is justified
because the reactions that produce chemilumin-
escence emission accompany exothermic ignition
and combustion reactions that increase the local gas
temperature. While the KIVA-CHEMKIN and KIVA-
RIF submodels predict significant increases in gas
temperature during LTC, the Shell ignition model in
the KIVA-CTC submodel yields little change in gas
temperature until the very end of LTC, when the gas
temperature increases rapidly. Consequently, tem-
perature is a poor indicator of the progress of LTC
for KIVA-CTC. However, the model does predict a
gradual accumulation of generic (representative of
alkyl radical ‘R’) ignition radical species, which do
indicate the locations of low-temperature ignition
sites. Accordingly, for KIVA-CTC, the ignition radical
species of the Shell model, rather than local gas tem-
perature, is used as an indicator of the location of
ignition sites. Finally, it is important to recognize that
the recorded emission in the chemiluminescence
images is integrated along the camera’s line of sight,
so that it does not directly correspond to the model-
predicted planar distributions of either temperature
or ignition radical species.
The first column on the left in Fig. 6 shows simul-
taneous experimental images of LMS from liquid-
fuel droplets (blue) and ignition chemiluminescence
(green). The second column shows liquid-fuel (red
particles and blue colour) and mass fraction of
radicals (green) for the KIVA-CTC model, and the
third and fourth columns show liquid-fuel and local
gas temperature (green) for the KIVA-CHEMKIN and
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108 S Singh, R D Reitz, M P B Musculus, and T Lachaux

Fig. 6 Left column: experimentally observed simultaneous LMS (blue) and natural emission
(green). Right columns: model-predicted liquid-fuel (red circles and blue colour) and
either ignition radical concentration or local gas temperature (green) in the plane of the
nominal jet axis for the HTC condition

the KIVA-RIF models respectively, in a plane along
the jet axis. The temperature scale for the model
images is from 850 to 1100 K. The sequence of images
begins at 0° ATDC, just before the chemilumin-
escence is first observed, and ends at 3° ATDC. For
this operating condition, the models predict sig-
nificantly different ignition timings relative to each
other and to the experimental observations, so the
experimental and model-predicted images at a par-
ticular crank angle do not correspond to the same
location on respective AHRR curves. As a result, the
model predictions and the experimental images
must be compared with care, with consideration for
differences in the predicted ID.
Weak chemiluminescence from ignition reactions
is first observed at 1° ATDC, even as the experimental
AHRR is negative (Fig. 3). By 2° ATDC, the natural
emission is slightly stronger and more downstream
of the initial ignition sites. The shape of the brightest
regions varies somewhat from cycle to cycle, but they
are always located downstream of the LMS signal, in
the mid-stream region of the jet. In addition, note
that the chemiluminescence is slightly stronger on
the ‘sides’ of the jet, away from the nominal jet
centre-line. The KIVA-CTC and KIVA-CHEMKIN
models first indicate ignition near 1° ATDC, in similar
regions of the jet as for the experimental obser-
vations. The KIVA-RIF model predicts the earliest
indications of ignition 1 CAD earlier, near 0° ATDC,
on the ‘sides’ of the jet but also along the liquid-fuel
spray, very close to the injector (greenish tint on the
left side of the top-right image in Fig. 6). After about
1 CAD (near 1° ATDC for the KIVA-RIF and near
2° ATDC for the KIVA-CTC and KIVA-CHEMIN
models), the KIVA-RIF model suddenly predicts
ignition throughout the jet cross-section, while the
KIVA-CTC and KIVA-CHEMKIN models still predict
ignition only on the ‘sides’ of the jet. This sudden,
broad occurrence of ignition leads to a larger and
more distinct CF heat release prediction by the KIVA-
RIF model, which was neither observed in the experi-
ments nor predicted by the KIVA-CTC and KIVA-
CHEMKIN models. The large CF heat release also
contributes to the rapid fuel vaporization predicted

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 Validation of engine combustion models
by KIVA-RIF, as discussed in the previous section. In
addition, note that although the CHEMKIN and RIF
chemistry mechanisms are the same, differences in
the combustion model formulations result in dif-
ferent ID predictions. The RIF model accounts for
turbulence–chemistry interactions through scalar
dissipation rate, which affects the ID predictions.
At the start of SSC, defined as the time when the
AHRR becomes more than about 50 J/deg (near 3°
ATDC in Fig. 3), the chemiluminescence intensity in
the experimental images becomes stronger by nearly
an order of magnitude from the initially detected
emission, as indicated by reduced camera gain in the
3° ATDC image compared with the 1° ATDC image.
The KIVA-RIF and the KIVA-CHEMKIN models
predict the start of SSC at 1.7° and 2.5° ATDC respect-
ively. For the KIVA-RIF model, significant tempera-
ture rise owing to SSC is predicted throughout the
jet cross-section, similar to the CF temperature dis-
tribution. The sudden occurrence of SSC throughout
the jet leads to high peak AHRR prediction by the
KIVA-RIF model. For large premixed-burn conditions
such as this one, the diffusion-flamelet assumptions
of the RIF equations are less appropriate, probably
contributing to inaccurate predictions of premixed
combustion. Figure 7 shows the experimental and
model images at the start of SSC, using a temperature
scale from 1100 to 2500 K for the model images. To
account for differences in the start of SSC timing
predicted by the models, images were selected from
similar positions at the start of the SSC AHRR (see
Fig. 3) for the experiment and model predictions,
which have different crank positions. Strong chemi-
luminescence is typically observed near the tip of the
LMS signal at 4° ATDC. To avoid image saturation,
the camera gain was reduced by over two orders of
Fig. 7 Left column: experimentally observed simultaneous LMS (blue) and natural emission
(green). Right columns: model-predicted liquid-fuel (red circles and blue colour) and local
gas temperature (green) in the plane of the nominal jet axis for the HTC condition
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109
magnitude, so the chemiluminescence recorded by
the camera is most probably from high-temperature
reactions (low-temperature chemiluminescence
would be too weak to be recorded by the camera).
The location of the bright chemiluminescence spot
varies slightly from cycle to cycle but it is mostly
present near the tip and on one side of the liquid-
fuel jet. The KIVA-CTC model predicts SSC at
6° ATDC leeward side of the jet with respect to the
counter-clockwise swirl flow. That is, the swirl is
counter-clockwise in the images, and ignition occurs
on the leeward side of the swirl flow with respect to
the jet. The KIVA-CHEMKIN model predicts SSC on
both ‘sides’ of the jet at 3° ATDC. The KIVA-RIF model
predicts the start of SSC throughout the jet cross-
section, and extends far upstream, near the injector
nozzle.
4.1.4 In-cylinder OH and soot distributions
PLIF of OH was excited by pumping a narrow OH
absorption line with the 284 nm laser sheet.
Camera 2 in Fig. 1 imaged the fluorescence emission,
using a set of spectral filters to isolate the OH
fluorescence in the 308–320 nm range and to reject
elastic scatter [16]. Unfortunately, other species, such
as fuel (as in the BB-PLIF measurement), polycyclic
aromatic hydrocarbons (PAHs), and soot may also
emit light within the filter passband after excitation
near 284 nm. Fortunately, OH fluorescence is excited
only for a very specific laser wavelength (narrow-line
absorber), while the other sources are excited over a
wide range of laser wavelengths (broadband absor-
bers). Therefore, OH fluorescence may be identified
by comparing the fluorescence signal with the
laser wavelength tuned to overlap with yhe OH
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110 S Singh, R D Reitz, M P B Musculus, and T Lachaux
absorption line (‘online’, near 284 nm) to the
fluorescence signal with the laser wavelength tuned
so that it does not overlap an OH absorption line
(‘offline’, near 283.9 nm). A strong contrast between
online and offline fluorescence intensity indicates
that the fluorescence is dominated by OH, while
weaker contrast indicates that other sources contrib-
ute to the signal. With a single laser, simultaneous
images of both online and offline fluorescence could
not be acquired during the same engine cycle, so
representative online and offline images from
different cycles at each crank angle were compared
to assess the general spatial contribution of OH-PLIF
to the total fluorescence signal. After comparing the
online and offline images, regions of strong online/
offline OH-PLIF contrast have been marked on the
experimental images (white boundary). The fluores-
cence inside the boundary should be interpreted as
OH-PLIF, while fluorescence outside the boundary
should be interpreted as BB-PLIF (possibly from fuel,
PAHs, soot, etc.).
The in-cylinder distribution of soot for the HTC
condition was observed by line-of-sight soot-
luminosity imaging. A comparison of the model-
predicted soot with the high-speed soot luminosity
imaging has been presented in a previous publi-
cation [8]. In this paper, simultaneous images of both
soot luminosity and OH-PLIF for the HTC condition
are presented and compared with model predictions.
The left column in Fig. 8 shows simultaneous
images of online OH-PLIF (green) and line-of-sight
soot luminosity (red). The other three columns show
model-predicted mass fractions of OH (green) and
soot (red) in a plane along the nominal fuel-jet axis.
The yellow colour in the images is a result of the
overlapping of red and green colours. The KIVA-CTC
model does not predict OH radicals; therefore only
the soot distribution is presented. For the model-
predicted soot and OH, the colour-maps are set to
the same lower and upper levels for all the models.
In this way, the difference in colour brightness from
one model to another indicates a difference in the
concentration of soot or OH.
At 5° ATDC, the crank angle of peak experimental
AHRR, weak soot luminosity is first observed in the
downstream region of the jet. At this crank angle, the
intensity of fluorescence (green) is completely insen-
sitive to laser wavelength, and therefore interpreted
as entirely BB-PLIF (no OH). Starting at 6° ATDC, the
contrast between online and offline in the down-
stream region of the OH-PLIF images increases
dramatically, suggesting an abundance of OH rad-
icals in this area, as indicated by the white-dashed
boundary. Although there is significant cycle-to-cycle
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variation in both the soot luminosity and OH-PLIF
distributions, the fluorescence is often strongest in a
ring-like structure surrounding the soot-producing
central region of the jet, similar to the quasi-steady
diffusion-flame-like structure of the diesel concep-
tual model proposed by Dec [10]. In Dec’s investi-
gation of a hotter intake-temperature condition with
a shorter ID, the temporal overlap between injection
and combustion events was more substantial, such
that a quasi-steady diffusion flame was sustained for
a relatively long time. For the operating condition
investigated here, the injection ends at 5° ATDC and
a major part of the AHRR occurs after the end of
injection. Therefore, OH and soot structures like
those at 6° ATDC are observed only for a short dur-
ation. Indeed, by 8° ATDC, the OH distribution
becomes broader and both OH and soot are found
only in the downstream regions of the jet. By 10°
ATDC, the OH distribution becomes even more uni-
form and there is no indication of any thin, ring-like
OH structures. Also, the AHRR becomes very low
after 8° ATDC (see Fig. 3) and the OH and soot are
concentrated primarily near the bowl wall. Finally,
the soot luminosity and OH-PLIF gradually decrease
until only a weak soot luminosity and OH-PLIF are
observed in the downstream regions of the jet by
22° ATDC.
The KIVA-CTC model predicted a longer ID com-
pared with the experiments, with SSC starting near
6° ATDC. Consequently, soot formation is also
delayed. At the start of SSC, the KIVA-CTC model
predicts soot on the leeward side of the jet with
respect to the counter-clockwise swirl flow, where the
high-temperature SSC was first predicted (cf. Fig. 7).
Soot immediately follows HTC with the KIVA-CTC
model because the soot model is activated when the
local cell temperature reaches 1100 K. Recall that the
model uses the ‘fuel’ as a soot precursor, so the soot
is predicted in all regions of the jet that contain some
amount of fuel and are hotter than 1100 K. The local
rate of soot formation is directly proportional to the
amount of fuel, and the soot formation and oxidation
rates can be controlled by tuning the soot model con-
stants for the two-step NSC model. Generally, these
model constants are tuned to match the exhaust soot
measurements, but since such measurements were
not available, the standard soot model constants
were chosen [4]. In addition, for the type of compari-
son presented in this paper, only the qualitative dis-
tribution of soot, and not its absolute concentration,
can be compared with the experimental measure-
ments. Change in soot model constants does not
greatly affect the soot distribution in the jet and only
changes in absolute amount of soot in the cylinder
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 Validation of engine combustion models 111

Fig. 8 Left column: experimentally observed simultaneous OH-PLIF (green) and soot luminosity
(red) images. Right columns: model-predicted OH (green) and soot (red) mass fractions
in the plane of the nominal jet axis for the HTC condition

at any given time. At 8° ATDC, much of the volume
of the jet is at high temperature, for the KIVA-CTC
model, so that soot is predicted throughout the jet.
Compared with the experimental observations of
soot luminosity, the KIVA-CTC model predicts soot
in a larger portion of the jet. The model also predicts
soot in the upstream regions of the jet long after the
end of combustion (e.g. at 22° ATDC in Fig. 8). This
is clearly in disagreement with the experimental
observations of soot luminosity.
Both KIVA-CHEMKIN and KIVA-RIF generally pre-
dict a high concentration of OH radicals on the per-
iphery of the jet at 6° ATDC surrounding the soot-
producing central region, similar to the experimental
distributions of OH and soot. Details of the predicted
flame structures are somewhat different for the two
models, however. The KIVA-RIF model predicts a
broader OH distribution, and the flame (as indicated
by OH radicals) extends fully upstream to the injector
nozzle. By contrast, the KIVA-CHEMKIN model pre-
dicts a shell-like OH distribution, and the flame does
not extend as far upstream. In the experimental

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112 S Singh, R D Reitz, M P B Musculus, and T Lachaux

image at 6° ATDC, the OH-PLIF from the 3 o’clock 4.2 Early-injection LTC condition
jet does not extend as far upstream as the model-
4.2.1 AHRR and cylinder pressure
predicted OH distributions, but attenuation of the
284 nm sheet probably reduces the fluorescence For this case, the start of fuel injection is early, at
excitation in the upstream regions, such that the −22° ATDC, as shown in Fig. 9. Heat release from
fluorescence signal is weaker upstream. That is, the the CF reactions is first observed in the experiments
284 nm laser light is absorbed by fuel molecules, at −15° ATDC after an ID of 7 CAD. The CF ID is
combustion intermediates, and/or soot in the down- under-predicted and the rate of heat release is over-
stream region of the jet, such that OH-PLIF nearer predicted by both the KIVA-CHEMKIN and the KIVA-
the injector becomes weaker. Indeed, BB-PLIF is RIF models. This is most probably owing to the
clearly present in the upstream regions of both of the characteristics of the n-heptane chemistry mechan-
jets adjacent to the 3 o’clock jet (see 6° and 8° ATDC ism. It is likely that the n-heptane mechanism over-
images in Fig. 8), which probably experience much predicts fuel reactivity in the CF regime. The KIVA-
less attenuation upstream because they are illumi- CTC model, which uses the simplified Shell model
nated partially from the sides. The absence of for auto-ignition, predicts very low and non-
BB-PLIF in the upstream region of the 3 o’clock jet distinctive heat release during the CF period. In the
is therefore clear evidence of attenuation of the experimental AHRR, after a period of very low heat
284 nm light in the upstream region of the 3 o’clock release, the SSC starts at −12° ATDC. The SSC ID,
jet. Accordingly, the OH-PLIF may actually extend defined as the time in CAD from the start of fuel
further upstream than is apparent in the 3 o’clock injection to the time when the second-stage AHHR
jet, but conclusive evidence of upstream OH is not first exceeds the CF AHHR, is fairly well predicted by
discernible from the current data. The online/offline all the models.
contrast in upstream regions of the adjacent jets is
very low, which indicates that the fluorescence from 4.2.2 Liquid- and vapour-fuel distributions
the near-nozzle area is mainly from broadband
Figure 10 shows a comparison of the experimental
sources such as fuel (not OH). Thus, there is no evi-
LMS from liquid-fuel droplets (blue) and BB-PLIF
dence that OH is present in detectable levels very
(green) images (left column) and model-predicted
near the injector, as predicted by the KIVA-RIF
liquid- and vapour-fuel distributions (three columns
model. This is probably owing to a loss in spatial
on right). The liquid fuel first appears in the exper-
resolution caused by assuming a single flamelet and
imental images at −22° ATDC. At −18° ATDC, the
one global scalar dissipation rate for the entire com-
penetration of BB-PLIF slightly exceeds the penetra-
putational domain. That is, although the scalar dissi-
tion of the tip of LMS while the models predict equal
pation rate is calculated locally in each computation
penetration of liquid and vapour fuel. For this
cell, in the single flamelet approach, a domain-
operating condition, the ID is longer than for the
averaged scalar dissipation is used in the flamelet
HTC condition and therefore, the jet penetrates
equations to obtain instantaneous values of species
mass fraction and temperature. The instantaneous
values are then converted into mean values using
the PDF approach in each computational cell. As a
result, the RIF can predict combustion very near the
injector.
Similar to the experimental observations, both
KIVA-CHEMKIN and KIVA-RIF predict similar devel-
opment of the OH and soot regions in Fig. 8. Both
models predict increased broadness of the OH distri-
bution and decreased area of the soot cloud. During
later stages of the combustion, the OH and soot are
concentrated primarily near the bowl wall. For the
KIVA-RIF model, however, a large soot-producing
region overlaps with the OH regions as indicated by
a light yellow colour of the image. In contrast, the Fig. 9 Experimentally measured and modelled cylin-
KIVA-CHEMKIN model predicts soot and OH regions der pressure and AHRR, and measured mass
that are more spatially displaced from each other rate of injection profile for the early-injection
(less yellow colour), consistent with the experiments. LTC condition

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 Validation of engine combustion models 113

Fig. 10 Experimentally observed LMS (blue) and BB-PLIF (green) and model-predicted liquid-
fuel (red circles and blue colour) and vapour-fuel mass fraction (green) in the plane of
the nominal jet axis for the early-injection LTC condition

further into the combustion chamber before the start
of SSC. The models predict the penetration and
width of vapour fuel very well, especially the spread-
ing of the jet near the bowl wall at −14° ATDC.
However, near −14° ATDC, the models predict liquid
fuel near the injector while no LMS is observed in
the corresponding experimental image.
The penetration of liquid and vapour fuel is plotted
in Fig. 11. All three models predict the LL well for the
first half of the injection event. As observed for the
HTC condition, a small disconnected pocket of liquid
fuel at the tip of the jet leads to over-prediction of LL
from −19° to −18° ATDC. Near −17° ATDC, evapor-
ation of this pocket causes a sudden decrease of LL
in all three of the models, similar to the HTC con-
dition. Again, some liquid fuel persists until very late
in the cycle, but only 5 per cent of total fuel injected
remains at −14° ATDC, and essentially zero remains
by 2° ATDC. The models give reasonably good predic-
tion of vapour-fuel penetration, although the arrival
of vapour fuel at the piston bowl wall is predicted 1
CAD earlier than observed in the experiments.
4.2.3 Onset and development of auto-ignition sites
The first column on the left in Fig. 12 shows simul-
taneous images of LMS (blue) and ignition chemi-
luminescence (green). The second column shows
KIVA-CTC-predicted LL and ignition radical species,
and the third and fourth columns show KIVA-
CHEMKIN- and KIVA-RIF-predicted LL and gas tem-
perature in a plane along the jet axis. The images are
presented only during the CF period from −16° to
−12° ATDC, and the temperature scale for the model
images is 850–1100 K.
In the experiments, weak chemiluminescence is
first observed at −15° ATDC, which is just after a
positive CF AHRR is observed (Fig. 9). This typical

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114 S Singh, R D Reitz, M P B Musculus, and T Lachaux
Fig. 11 Experimentally observed and model-predicted
LL, vapour penetration, mass rate of injection
profile, and in-cylinder liquid-fuel fraction for
the early-injection LTC condition
image shows strong chemiluminescence in the mid-
stream region and on the ‘sides’ of the jet, although
the actual location of the brightest chemilumi-
nescence varies from cycle to cycle. All of the models
predict ignition on the periphery of the jet near
−16° ATDC, but the KIVA-CTC and KIVA-CHEMKIN
models predict ignition only in the mid-stream
region, while the KIVA-RIF model predicts ignition
along the entire length of the jet. Similar to the exper-
imental observations in this study, some numerical
[44] and other experimental [45] investigations of
ignition in a diesel jet have shown that ignition typi-
cally first occurs in the mid-stream region of the jet.
Thus, the KIVA-RIF predictions disagree with the
experimental chemiluminescence observations of
this study and observation from other studies as well.
By −15° ATDC, the KIVA-CTC and KIVA-CHEMKIN
models still predict ignition in a shell on the periph-
ery of the jet, while the KIVA-RIF model predicts
ignition throughout the jet cross-section. Recall that
a similar, sudden appearance of ignition throughout
the jet cross-section was also predicted by the KIVA-
RIF model for the HTC condition.
Just one-half CAD later, at −14.5° ATDC, the
chemiluminescence emission in the experimental
images becomes stronger and is recorded over a
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larger region of the jet, and the models predict
ignition throughout the jet cross-section, especially
in the downstream regions. At −13° ATDC, the
chemiluminescence increases by an order of magni-
tude as the CF AHRR reaches its maximum value
(Fig. 9), and is strongest from the mid-stream to the
downstream regions of the jet. At the same time, the
models slightly over-predict the vapour-fuel penetra-
tion (Fig. 10), causing a greater spread of vapour fuel
along the piston bowl wall. This greater spread is
manifested as a wider ignition zone near the piston
bowl wall. At −12° ATDC, near the end of the CF
stage, as the AHRR begins to decrease (Fig. 9), the
chemiluminescence overall becomes weaker, but
brighter emission is observed extending upstream to
the injector. The models do not predict a concomi-
tant temperature rise near the injector, and liquid-
fuel evaporation near the injector is under-predicted.
In the experiments, no liquid fuel (blue) is detected
in the −12° ATDC image, even with the camera gain
increased by an order of magnitude compared with
the earlier LMS images. In all three models, however,
the fuel near the injector is slower to vaporize and
some liquid fuel remains, as indicated by the red
circles and blue colour in the upstream regions of
the model images at −12° ATDC. Under-prediction
of fuel vaporization in all of the models may be
indicative of poor prediction of the CF chemistry that
raises local temperatures and drives vaporization of
the liquid fuel.
The transition to the rapid, exothermic SSC reac-
tions occurs near −11° ATDC, as shown in Fig. 13.
The left column in Fig. 13 shows simultaneous
images of BB-PLIF (blue) and line-of-sight chemi-
luminescence (green). The other three columns show
model predictions of OH mass fraction (blue) and
the local gas temperature (green) in a plane along
the jet axis. For the model images, the temperature
scale is from 1100 to 2000 K, which spans the range
of flame temperatures observed during SSC for this
diluted condition. For the KIVA-CTC model, only gas
temperature is shown, since OH is not modelled. The
AHRR from SSC first becomes positive at −11° ATDC,
but strong chemiluminescence is not observed until
−10° ATDC. Note that both chemiluminescence
images in Fig. 13 are about 80 times as bright as at
−12° ATDC in the last row in Fig. 12, as indicated by
the reduction in camera gain. The KIVA-CHEMKIN
model predicts the start of SSC at −11° ATDC, and
by −10° ATDC the OH mass fraction rises signifi-
cantly on the periphery of the high-temperature
zone. The KIVA-RIF and the KIVA-CTC models pre-
dict the start of SSC later, at −10° ATDC. Similar to
the experiments, all the models predict ignition close
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 Validation of engine combustion models 115

Fig. 12 Left column: experimentally observed simultaneous LMS (blue) and natural emission
(green). Right columns: model-predicted liquid-fuel (red circles and blue colour) and
either ignition radical concentration or local gas temperature (green) in the plane of the
nominal jet axis for the early-injection LTC condition

to the piston bowl wall, but temperature distri-
butions are somewhat different for each model.
4.2.4 In-cylinder OH and soot
For this operating condition, relatively low levels of
in-cylinder soot are produced owing to extensive pre-
combustion mixing [14]. For this operating con-
dition, soot is present in tiny isolated pockets in
somewhat random locations. The most representa-
tive image of the ensemble-averaged behaviour at
each crank angle has been chosen from a set of 20
images from different engine cycles. These images
are presented in Fig. 14, which shows simultaneous
images of OH-PLIF (green) and soot LII (red) from
the experiments (left column), along with the model-
predicted OH (green) and soot (red) mass fractions
(right columns), all in a plane along the jet axis. In
the current study, soot LII was excited with the same
532 nm laser sheet used for LMS. Camera 1 in Fig. 1
captured the resulting LII emission, using a 450 nm
short-wave-pass filter to reject much of the longer-
wavelength naturally occurring soot luminosity, and
a 532 nm notch filter to reject elastically scattered
laser-light. This LII filtering scheme is essentially the
same as that described in detail in previous studies
on the same engine [18, 20, 46].
The image sequence in Fig. 14 starts at −9° ATDC,
near the peak experimental AHRR, and ends at 4°
ATDC. Prior to −7° ATDC, the fluorescence is insen-
sitive to laser wavelength (i.e. it is BB-PLIF) and is
therefore attributed to mostly broadband sources
(fuel, formaldehyde, PAH, etc.). At −7° ATDC, strong
fluorescence is observed throughout the length of
the jet, even in the upstream region. Recall that
unburned fuel and intermediates in the downstream
regions of the jet (when present) severely attenuate

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116 S Singh, R D Reitz, M P B Musculus, and T Lachaux

Fig. 13 Left column: experimentally observed simultaneous OH-PLIF (blue) and natural emis-
sion (green). Right columns: model-predicted OH mass fraction (blue) and local gas
temperature (green) in the plane of the nominal jet axis for the early-injection LTC
condition

the laser sheet owing to absorption, so that species
in the upstream region are not well illuminated. The
sudden appearance of fluorescence in the upstream
regions suggests a dramatic reduction in the amount
of unburned fuel in the downstream region, probably
owing to consumption of fuel by rapid exothermic
SSC reactions. Indeed, comparison of online and
offline OH-PLIF images shows strong contrast only
in the downstream regions near the piston bowl wall,
indicating the presence of the highly oxidizing radical
OH, and thus significant SSC chemistry. In the
upstream regions, however, the online and offline
OH-PLIF signals are of similar strength, so other
broadband fluorescence sources contribute to the
majority of the emission (i.e. BB-PLIF). That is, fuel
or other combustion intermediates are still present
in the upstream region, so the transition to SSC,
which consumes fuel and produces OH, has not yet
occurred in the upstream region. In the mid- to
downstream regions, the OH-PLIF appears in a broad
distribution, filling the jet cross-section. A similar
broad OH-PLIF distribution persists through −5°
ATDC. Starting at −3° ATDC, the BB-PLIF signal in
the upstream regions of the jet begins to decrease,
and by 0° and 4° ATDC, the fluorescence emission
(from OH-PLIF) is strong only near the piston bowl
wall.
Soot first appears in the experimental images (red
colour in the left column of Fig. 14) at −9° ATDC in
small randomly located pockets near the piston bowl
wall. Cycle-to-cycle variation in the actual location
of the soot pockets is significant, but on average, soot
is located in the downstream region of the jet, usually
near the head vortex, but sometimes it is also found
at other random downstream locations. At −5°
ATDC, for the same LII camera gain, increased inten-
sity of LII indicates a higher amount of soot in the
head vortex; but again, the LII intensity varies from
cycle to cycle. It is important to mention here that
the LII diagnostic illuminates only the soot that
resides in the plane of the laser sheet, along the jet
axis. Additional soot could be present out of this
plane. Indeed, the line-of-sight soot luminosity
images presented in a previous publication [8] show
that soot is present in a relatively larger region in the
three-dimensional jet, near the piston bowl wall. The
strength of the LII signal decreases at −3° ATDC. At
0° and 4° ATDC, the brightest red spots are most
probably from LII of soot while the weak background
red colour is most probably soot luminosity that
leaks through the LII camera filters. The luminosity
is from soot that is out of the plane of the laser sheet.
Starting at the beginning of the sequence in Fig. 14,
at −9° ATDC, both the KIVA-CHEMKIN and the
KIVA-RIF models predict soot near the piston bowl
wall, surrounded by OH radicals. The KIVA-
CHEMKIN model predicts a ribbon-like OH struc-
ture, while the KIVA-RIF model predicts a broad
spatial distribution of OH. At −7° ATDC, the KIVA-
CHEMKIN and the KIVA-RIF soot and OH distri-
butions are similar, but the KIVA-CHEMKIN model
still predicts OH and soot spatially displaced from

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 Validation of engine combustion models 117

Fig. 14 Left column: experimentally observed simultaneous OH-PLIF (green) and soot LII (red).
Right columns: model predicted OH (green) and soot (red) mass fractions in the plane
of the nominal jet axis for the early-injection LTC condition

each other, while the KIVA-RIF model predicts some
overlapping of OH and soot (yellow colour) which
was not seen in the experiments. At −7° ATDC, the
first unambiguous evidence of OH-PLIF appears in
the downstream region of the experimental images,
while the KIVA-CHEMKIN and KIVA-RIF models pre-
dict significant OH as early as −11° ATDC. OH may
have existed in the experiment before −7° ATDC,
but it certainly was not detectable with confidence
(strong online/offline contrast) until after −7° ATDC.
Also, all three models under-predict either the CF or
the SSC ID, so that the onset of OH is somewhat
advanced. However, when the OH-PLIF is first
detected in the experiments, the OH distributions
predicted by the models are somewhat similar to the
experimental observations, with OH forming in the
mid- to downstream regions of the jet. At −5° ATDC
and later, the KIVA-CHEMIKIN and KIVA-RIF models
predict soot mainly in the head vortex region. The
KIVA-RIF model continues to predict more overlap
of soot and OH (yellow colour) compared with the
KIVA-CHEMKIN model predictions.
For the KIVA-CTC model, soot appears immedi-
ately at the start of SSC at −10° ATDC, and soot
remains in the first image shown in Fig. 14, at −9°
ATDC. Similar to the HTC condition, the soot forma-
tion region overlaps with the high-temperature
region. Clearly, the size of the soot cloud is much
larger than that observed in the experiments or as
predicted by either the KIVA-CHEMKIN or the KIVA-

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118 S Singh, R D Reitz, M P B Musculus, and T Lachaux
RIF models. In addition, the KIVA-CTC model pre-
dicts a large amount of soot surviving even after the
end of combustion. Late in the cycle, at 4° ATDC,
the local soot concentration decreases somewhat
(reduced intensity of red colour), but it is still present
over a large area from mid-stream to the downstream
regions of the jet, which is very unlike the experimen-
tal observations. The rate of oxidation is greatly
under-predicted by the KIVA-CTC model, as was also
discussed in Singh et al. [8]. This indicates that the
NSC-type oxidation model that was originally pro-
posed to model soot oxidation for high-sooting diesel
engine conditions, needs improvements before it can
be used for low-sooting LTC conditions.
4.3 Late-injection LTC condition
4.3.1 AHRR and cylinder pressure
Figure 15 shows the cylinder pressure and AHRR for
the late-injection LTC condition. The fuel injection
begins at TDC. Significant heat release from CF reac-
tions is observed after an ID of about 6.25 CAD.
Unlike the early-injection LTC condition, for which
there is a distinct AHRR peak attributable to the CF
chemistry, in this case the experimental CF heat
release is not as distinct. The CF AHRR attains a local
peak value and stays relatively constant until the
start of SSC. As for the early-injection LTC condition,
the CF ID is under-predicted by both the KIVA-
CHEMKIN and the KIVA-RIF models. The SSC ID is
slightly under-predicted by the KIVA-CHEMKIN
model and is over-predicted by the KIVA-RIF model.
Furthermore, the KIVA-RIF model predicts a very
high peak AHRR compared with the KIVA-CHEMKIN
Fig. 15 Experimentally measured and modelled cylin-
der pressure and AHRR, and measured mass
rate of injection profile for the late-injection
LTC condition
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model. The KIVA-CTC ID prediction matches with
the experiments, but the rate of pressure rise, and
hence the AHRR, is higher. The simple time-scale
formulation of the KIVA-CTC combustion model
seems to be inadequate for predicting the AHRR for
this LTC condition, for which chemical kinetic time-
scales may be more important than fluid dynamic
time-scales [12, 13].
4.3.2 Liquid- and vapour-fuel distributions
Figure 16 shows the experimentally observed LMS
(blue) and BB-PLIF (green) images (left column) and
model-predicted liquid- (red circles and blue colour)
and vapour-fuel (green) distributions for the late-
injection LTC condition. Liquid fuel first appears in
the experimental image at 0° ATDC. Up to 2° ATDC,
the LMS and BB-PLIF distributions penetrate almost
equally, and all three models predict the penetration
reasonably well during this period. At 4° ATDC, both
the experimentally observed and model-predicted
vapour-fuel penetration exceeds the penetration of
the liquid fuel. Initially, the liquid penetration is
slightly under-predicted by the models, as indicated
in Fig. 16. As observed for the other two operating
conditions, after the end of injection at 8° ATDC, the
experimental image does not show significant LMS,
but the models still predict considerable liquid fuel
near the injector. This is also evident in Fig. 17, as
over-prediction of LL after the end of injection. The
amount of this liquid fuel is, however, only 2 per cent
of the total liquid fuel injected, and decreases to less
than 0.01 per cent by 11° ATDC.
4.3.3 Onset and development of auto-ignition sites
The leftmost column in Fig. 18 shows simultaneous
experimental images of LMS (blue) and ignition
chemiluminescence (green). The other three col-
umns show the model-predicted liquid-fuel (red par-
ticles and blue colour) and either ignition radical
concentration or local gas temperature (green) in a
plane along the jet axis. Similar to the early-injection
LTC condition, the images are presented during the
CF AHRR, and the temperature scale for the model
images is set from 850 to 1100 K. The onset and
development of auto-ignition sites for this condition
is very similar to the early-injection LTC condition
already described.
Natural emission from ignition chemilumin-
escence in the experimental images is first observed
at 5.5° ATDC, downstream of the tip of the LMS, in
the mid-stream region of the jet. Note that the
chemiluminescence is once again stronger on the
‘sides’ of the jet. Similar to the early-injection LTC
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 Validation of engine combustion models 119

Fig. 16 Experimentally observed LMS (blue) and BB-PLIF (green) and model-predicted liquid-
fuel (red circles and blue colour) and vapour-fuel mass fraction (green) in the plane of
the nominal jet axis for the late-injection LTC condition

condition, the CF ID is under-predicted by both the
KIVA-CHEMKIN and the KIVA-RIF models. As a
result, the models predict an earlier start of CF
ignition at 4° ATDC. The KIVA-CHEMKIN model pre-
dicts ignition at a few locations on the periphery of
the jet, while the KIVA-RIF model predicts ignition
along the entire length of the jet. At 5.5° ATDC, both
models predict an increase in the size of the ignition
zone, although the KIVA-CHEMKIN model predicts
ignition mostly on the periphery of the jet, while the
KIVA-RIF model predicts ignition throughout the jet
cross-section. One-half CAD later, at 6° ATDC, the
chemiluminescence in the experimental image
becomes stronger and is observed over a larger area
of the jet. The models predict an earlier start of CF
ignition, and they also over-predict spreading of
vapour fuel near the piston bowl wall, so the size of
ignition zones predicted by the models is larger than
the experimentally observed chemiluminescence
zone. At 8° ATDC, as the vapour fuel approaches the
piston bowl wall (cf. Fig. 16), the chemiluminescence
is strongest in the mid-stream to downstream regions
of the jet. The KIVA-CHEMKIN and the KIVA-RIF
models also predict progression of the ignition
towards the piston bowl wall, and the structures of
ignition zones are similar for the two models. At 9°
ATDC, for the same camera gain, the intensity of
chemiluminescence becomes slightly stronger, but
the source is still probably CF reactions. At the start
of SSC, the strength of chemiluminescence suddenly
increases, requiring a large reduction in camera gain
to avoid image saturation [22]. For the experimental
image at 9° ATDC, CF chemiluminescence is strong
near the bowl wall and on the upper edge of the jet.
The locations of bright spots vary somewhat from
cycle to cycle. The KIVA-CHEMKIN and the KIVA-RIF
models predict widening of the ignition zone near
the bowl wall at 9° ATDC.

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120 S Singh, R D Reitz, M P B Musculus, and T Lachaux
Fig. 17 Experimentally observed and model-predicted
LL, vapour penetration, mass rate of injection
profile, and in-cylinder liquid-fuel fraction for
the late-injection LTC condition
Figure 19 shows a comparison of the simul-
taneously acquired images of BB-PLIF (blue) and
naturally occurring luminous emission (green) with
the model-predicted OH radical concentration (blue)
and the local gas temperature (green) in a plane
along the jet axis. For the model images, the tempera-
ture scale is 1100–2000 K. At 10° ATDC, strong natural
emission is observed in downstream regions of the
jet. A large reduction in camera gain (factor of 22)
from the previous image in Fig. 18 indicates the start
of brighter chemiluminescence that accompanies
SSC. At 11° ATDC, the intensity of chemilumi-
nescence becomes even stronger and moves slightly
upstream, indicating SSC occurring in a larger area.
The BB-PLIF is stronger in the regions of strong
chemiluminescence, indicating consumption of fuel,
and thus greater penetration of the laser sheet into
the jet interior. Near the start of SSC, the contrast
between online and offline fluorescence is very poor
indicating that the fluorescence (blue) is primarily
from broadband sources, although some OH radicals
could also be present. Considering the possibility of
the presence of OH radicals, the model-predicted OH
distribution was compared with the experimentally
observed BB-PLIF. In doing so, the different IDs for
SSC predicted by each of the models must be
accounted for. The KIVA-CHEMKIN and the KIVA-
CTC IDs are shorter than the experimental obser-
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vation, while the KIVA-RIF model predicts a longer
SSC ID. Thus, the model images are phase shifted
such that the first image for each model is presented
at the start of SSC. At the start of SSC at 10° ATDC,
KIVA-CHEMKIN predicts high temperatures near the
piston bowl wall, in a region similar to the region of
strong natural emission observed in the experimen-
tal image. The model also predicts a slight increase
in the size of the high-temperature region at 11°
ATDC, along with the appearance of OH radicals at
the periphery of this zone. The KIVA-CTC model pre-
dicts the start of SSC at 11° ATDC. The size of the
predicted high-temperature zone is quite large com-
pared with the experimental observations and the
KIVA-CHEMKIN predictions. The large size of the
ignition zone also agrees with a high rate of AHRR
for the KIVA-CTC model (Fig. 15). The KIVA-RIF
model predicts the start of SSC later, at 14° ATDC.
Initially, the model predicts SSC in a narrow region
near the piston bowl wall, which then spreads to a
bigger region at 14° ATDC. Note that unlike the KIVA-
CHEMKIN model, the KIVA-RIF model predicts OH
radicals (blue) in the entire high-temperature region
of the jet.
In Fig. 19, the BB-PLIF distribution was not very
visible because the natural emission image obscured
the BB-PLIF image. In Fig. 20, only BB-PLIF images
are compared with the model-predicted OH distri-
butions. The image sequence continues from Fig. 19.
Since KIVA-CTC does not predict OH radicals, only
KIVA-CHEMKIN and KIVA-RIF predictions are com-
pared with the experiments. Again, the images are
phase shifted such that the first image is presented
at the crank angle of first appearance of OH radicals
in the model images. The online/offline fluorescence
contrast improves at 13° ATDC indicating the appear-
ance of OH radicals in the jet. At 12° ATDC, the KIVA-
CHEMKIN model predicts an arc-like, thin structure
of OH radicals. The experimental image does not
show a similar distinct arc of BB-PLIF, which may
contain some OH-PLIF. On the contrary, the exper-
imental image shows an arc that is turned backwards.
The authors believe that this is owing to the attenu-
ation of the laser sheet. Initially, the presence of fuel
and other intermediate species near the piston bowl
wall attenuates the laser sheet and prevents it from
reaching the upstream regions of the jet. Only the
OH radicals, fuel, and intermediates at the leading
edge of the jet are excited by the laser sheet. At 13°
ATDC, as the laser sheet penetrates further into the
jet, fluorescence is now observed in a larger region
near the piston bowl wall. There is some indication
of ribbon-like structures in some images, but the
shape of these structures varies greatly from cycle to
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 Validation of engine combustion models 121

Fig. 18 Left column: experimentally observed simultaneous LMS (blue) and natural emission
(green). Right columns: model-predicted liquid-fuel (red circles and blue colour) and
either ignition radical concentration or local gas temperature (green) in the plane of the
nominal jet axis for the late-injection LTC condition

cycle, and they never appeared as a well-defined arc
as predicted by the KIVA-CHEMKIN model. The
KIVA-RIF model predicts a broad distribution of OH
at the start of SSC at 15° ATDC, and the distribution
continues to be broad at 16° ATDC.
4.3.4 In-cylinder OH and soot distributions
Figure 21 shows a comparison of the model-
predicted OH (green) and soot (red) mass fractions
with simultaneous experimental images of OH-PLIF
(green) and soot-LII (red), in a plane along the jet
axis. The experimentally observed OH-PLIF distri-
bution for this late-injection LTC condition is similar
to the previously discussed early-injection LTC con-
dition. The OH-PLIF first appears in the downstream
region of the jet. Again, as for the early-injection LTC
condition, initially, the laser does not penetrate into
upstream regions of the jet, and as a result, fluores-
cence is observed only near the piston bowl wall.
By 16° ATDC, fluorescence emission is observed
throughout the length of the jet. However, the fluo-
rescence from OH radicals, as indicated by strong
online/offline contrast, dominates only in the down-
stream region, as marked by the white boundary in
the experimental images. The fluorescence in the
upstream region is insensitive to laser wavelength
and is therefore mostly from broadband sources,
probably unburned fuel and combustion intermedi-
ates. From 16° to 22° ATDC, the distribution and
intensity of fluorescence remains nearly unchanged
in the downstream region but it continues to
brighten in the upstream region. By 30° ATDC, only
BB-PLIF remains, in the upstream region of the jet,
near the injector. Note that some of this signal very
near the injector tip is from reflection of 284 nm laser
light off the cylinder head, which appears as a thick

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122 S Singh, R D Reitz, M P B Musculus, and T Lachaux

Fig. 19 Experimentally observed simultaneous OH-PLIF (blue) and natural emission (green) and
model-predicted OH mass fraction (blue) and local gas temperature (green) in the plane
of the nominal jet axis for the late-injection LTC condition

of Fig. 21. At 22° ATDC, the intensity of LII decreases,

Fig. 20 Experimentally observed BB-PLIF (green) and
OH mass fraction (green) predicted by KIVA-
CHEMKIN and KIVA-RIF models in the plane
of the nominal jet axis for the late-injection
LTC condition
bright band (marked under the solid white rectangle)
on the left-hand side of the image.
The experimentally observed soot-LII distributions
for this late-injection LTC condition are also some-
what similar to the early-injection LTC condition.
The cycle-to-cycle variations of the location of bright
spots of LII are lower, however, and the soot is still
found mostly in the head vortex region, as evident
from the 16° and 18° ATDC images in the left column
which indicates that either soot oxidizes or some of
it moves out of the laser sheet. The latter is more
likely because the line-of-sight soot luminosity
images presented in a previous publication [14] indi-
cate that soot survives somewhere in the jet as late
as 40° ATDC.
All three models predict similar distributions of
soot and OH as for the early-injection LTC condition.
As usual, the KIVA-CTC model predicts soot in the
entire high-temperature region. Clearly, there is a dis-
crepancy between the area of the experimentally
observed soot-LII and the KIVA-CTC-predicted soot.
The model also predicts slower soot oxidation, as
was also the case for the early-injection LTC con-
dition. Even long after the end of combustion at 30°
ATDC, the KIVA-CTC model still predicts soot in a
large portion of the jet. Both the KIVA-CHEMKIN-
and the KIVA-RIF-predicted OH and soot distri-
butions are very similar to the early-injection LTC
condition. The KIVA-CHEMKIN model predicts a
high-concentration ribbon-like OH structure sur-
rounding the soot formation region. Unlike exper-
imental observations of soot, the model predicts
soot throughout the jet cross-section, however only
in a thin region near the piston bowl wall. Later, the
soot is convected from the middle of the jet to the
head vortex region. The KIVA-RIF model predicts
soot mainly in the head vortex region similar to the
experimental image. As discussed earlier, the KIVA-
RIF model predicts a longer SSC ID. During this
additional time available for jet development, the

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 Validation of engine combustion models 123

Fig. 21 Experimentally observed simultaneous OH-PLIF (green) and soot LII (red) and model-
predicted OH (green) and soot (red) mass fractions in the plane of the nominal jet axis
for the late-injection LTC condition

fuel in the middle region of the jet is convected to
the head vortex region due to the momentum of the
jet. This results in a less-rich mixture in the middle
region of the jet such that at the start of SSC, soot
is formed only in the head-vortex region. Beyond
18° ATDC the KIVA-CHEMKIN and the KIVA-RIF
images of soot become similar to each other and to
the experiments.
5 SUMMARY AND CONCLUSIONS
Three different approaches to modelling ignition and
combustion in diesel engines were compared against
cylinder pressure, AHRR, and in-cylinder images of
spray, combustion, and emissions for a heavy-duty
DI diesel engine. The models were implemented into
the same version of the KIVA-3V code, which pro-
vides a common platform for comparing previously
proposed ignition and combustion models. The fol-
lowing conclusions can be drawn based on the
observations.
1. All three combustion models give reasonable pre-
dictions of the cylinder pressure and AHRR trends
for the HTC and early- and late-injection LTC con-
ditions. KIVA-CTC and KIVA-RIF models predicted
higher rates of combustion and higher peak AHRR
compared with the KIVA-CHEMKIN model.
2. The models predict liquid- and vapour-fuel pene-
tration well for the first half of the injection event.
For the second half of the injection event, the LL
is slightly over-predicted, and vaporization of
liquid fuel near the nozzle near the end of injec-
tion is under-predicted by the spray and ignition
models used in this study.
3. The KIVA-CHEMKIN model best predicts the
onset and development of CF ignition sites in the
mid-stream region on the ‘sides’ of the jet. The
KIVA-RIF model predicts blurred-out ignition

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124 S Singh, R D Reitz, M P B Musculus, and T Lachaux
sites. The KIVA-RIF model also predicts faster
appearance of ignition throughout the jet as com-
pared with the experimental observations and the
KIVA-CHEMKIN model. The KIVA-CTC model
does not predict considerable heat release during
the CF period. However, it still predicts ignition
reactions, as indicated by an accumulation of alkyl
radicals.
4. Although the timing of SSC is not always well pre-
dicted, the spatial locations of SSC are well pre-
dicted by the models. For the LTC conditions, both
experimentally observed and model-predicted
SSC starts near the piston bowl wall. However, the
actual size and shape of the SSC zone is different
for all the models. In general, at the start of SSC,
KIVA-CTC predicts a larger combustion zone com-
pared with the experiment and with the other
two models.
5. The KIVA-CHEMKIN model always predicts a rela-
tively thin diffusion flame (as indicated by OH
radicals) surrounding a soot-producing region,
especially at the start of SSC. Such thin, ribbon-
like OH distributions were not observed in the
experiments. However, similar to the experimental
observations, the KIVA-CHEMKIN predicted OH
and soot producing regions that are spatially dis-
placed from each other. On the other hand, the
KIVA-RIF model predicts a broader OH distri-
bution and predicts overlapping of soot and OH
in certain regions of the jet that was not seen in
the experiments. For the LTC conditions, the
KIVA-CHEMKIN- and KIVA-RIF-predicted OH and
soot distributions are different at the start of SSC
but become similar during the latter part of the
combustion event. The KIVA-CTC model always
predicts soot in a larger region compared with the
experiments and the other two models. The model
also predicts slower soot oxidation.
6. The KIVA-RIF model does not predict a lifted
flame for the HTC condition. Unlike the exper-
imental observations, the predicted flame (as indi-
cated by OH radicals) extends fully upstream to
the injector. This is owing to a loss in spatial reso-
lution caused by assuming a single flamelet and
one global scalar dissipation rate for the entire
computational domain.
7. The KIVA-CTC model predicts soot formation over
a greater region of the jet and slower soot oxi-
dation. The soot in the jet is observed even long
after the end of combustion. This suggests that
the two-step NSC model (based on ‘fuel’ as the
soot inception species) probably needs improve-
ment to predict soot oxidation, especially for the
LTC, low-sooting conditions.
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8. Finally, the KIVA-CHEMKIN approach gives good
results without the need to account for sub-grid-
scale turbulence–chemistry interactions. The
present KIVA-RIF model implementation that uses
global quantities to account for turbulence-
chemistry interactions does not perform as well.
It is possible that the performance of RIF-type
models could be improved if turbulence–chemis-
try interactions were considered locally in each
computational cell, instead of using a limited
number of flamelets for the entire computational
domain. However, the good agreement with
the experiments demonstrated by the KIVA-
CHEMKIN model suggests that this level of detail
is not necessary for accurate modelling of the
present diesel engine combustion regimes. The
very simplified representation of chemistry in the
KIVA-CTC model does not seem appropriate for
modelling LTC conditions, especially during the
CF period.
ACKNOWLEDEGMENTS
The experiments were performed at the Combustion
Research Facility, Sandia National Laboratories,
Livermore, California. Sandia is a multi-programme
laboratory operated by Sandia Corporation, a Lock-
heed Martin Company, for the United States
Department of Energy’s (DOE) National Nuclear
Security Administration under contract DE-AC04-
94AL85000. Financial support was provided by the
DOE’s Office of FreedomCAR and Vehicle Technol-
ogies, managed by Kevin Stork and Gurpreet Singh.
Additional financial support for the modelling activi-
ties at the University of Wisconsin was provided by
Caterpillar Inc. The authors also thank David Cicone
of Sandia National Laboratories for his assistance in
maintaining the optical-access research engine used
in these experiments.
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