Direct Numerical Simulation of ignition front propagation in a

constant volume with thermal stratification

Evatt R. Hawkes∗, Ramanan Sankaran, Jacqueline H. Chen,

Combustion Research Facility
Sandia National Laboratories
Livermore, CA, 94551

and Hong G. Im
Department of Mechanical Engineering
University of Michigan, Ann Arbor, MI 48109-2125
Abstract
The influence of thermal stratification on auto-ignition at constant volume and high pressure is studied
by Direct Numerical Simulation (DNS) with complex H2/air chemistry with a view to providing better
understanding of combustion processes in homogeneous charge compression ignition engines. In particular
the dependence of overall ignition progress on initial mixture conditions is determined. The propagation
speed of ignition fronts that emanate from “hot spots” given by a temperature spectrum is monitored
by using the displacement velocity of a scalar that tracks the location of maximum heat release. The
evolution of the front velocity is compared for different initial temperature distributions and the role of
scalar dissipation of heat and mass is identified. It is observed that both deflagrative as well as spontaneous
ignition front propagation occur depending upon the local temperature gradient. It is found that the
ratio of the instantaneous front speed to the deflagrative speed is a good measure of the local mode
of propagation. This is verified by examining the energy and species balances. A parametric study in
the amplitudes of the initial temperature fluctuation is performed and shows that this parameter has a
significant influence on the observed combustion mode. Higher levels of stratification lead to more front-like
structures. Predictions of the multi-zone model are presented and explained using the diagnostics developed.

Introduction geneous charge at constant volume is crucial in the

Homogeneous charge compression ignition (HCCI)
engines are considered a viable concept as an alter-
native to diesel engines [1]. At present, the com-
bustion mode in HCCI engines is not well under-
stood, as both volumetric and front-like combustion
modes can occur [2]. A major challenge posed by
this method of combustion is to control the heat re-
lease rate, and in particular, to provide a means to
spread it out over several crank angle degrees, sup-
pressing the occurrence of damaging engine knock.
One possible control strategy is to introduce inhomo-
geneities in the temperature or mixture composition
in order to produce the desired heat release rate [1].
Moreover, incomplete turbulent mixing and temper-
ature stratification between the bulk gases and the
cylinder wall lead to spatial nonuniformities that also
contribute to a range of combustion modes that are
distinct from homogeneous autoignition. Therefore,
a better understanding of autoignition of an inhomo-
∗ Corresponding author: erhawke@ca.sandia.gov
Associated Web site: http://www.ca.sandia.gov/crf/
Proceedings of the European Combustion Meeting 2005
development of control strategies for HCCI engines.
Specific Objectives
The overall goals of the present study are to under-
stand the influence of temperature inhomogeneities
on characteristics of ignition and subsequent com-
bustion in an HCCI-like environment, and to pro-
vide information relevant to the modeling of HCCI
combustion. The work is an extension of our pre-
vious study Sankaran et al. [3]. The evolution of
autoignition from an initial spectrum of “hot spots”
at high pressure is simulated using two-dimensional
DNS with a detailed hydrogen/air reaction mecha-
nism. The two dimensional approximation and the
use of simple hydrogen-air kinetics are employed to
limit the computational cost to feasible levels.
One of the primary objectives in this study is to
develop systematic and rational methods to identify
and analyze various regimes of ignition and subse-
quent combustion processes. In particular we are
interested in characterizing the role of dissipation of

1
heat and mass. These effects are divided conceptu-
ally into transport within ignition fronts that em-
anate from “hot spots” and passive scalar dissipa-
tion, which modifies the statistics of the pre-ignition
temperature field. The significance of passive scalar
mixing is examined using a mixing timescale based
on enthalpy fluctuations. Transport within igni-
tion fronts is analyzed by monitoring the propaga-
tion speed of ignition fronts using the displacement
speed of a scalar that tracks the location of maxi-
mum heat release. The theoretical basis stems from
an earlier study by Zel’dovich [4], who described ig-
nition of a nonuniform mixture in several distinct
regimes of propagation, including deflagration, spon-
taneous ignition front propagation, and detonation.
He further showed that the spontaneous ignition
front speed is inversely proportional to the initial
temperature gradient, suggesting a characterization
of ignition regimes based on the speed of the igni-
tion front. The concept has been applied to iden-
tifying ignition regimes in various one-dimensional
configurations [5, 6, 7, 8]. The present work extends
the idea into more realistic two-dimensional ignition
problems, where details of multi-dimensional aspects
including wrinkling and mutual interaction of fronts
are fully accounted for.
The second main objective is to provide informa-
tion relevant to the modeling of HCCI. In the case of
purely homogeneous combustion, the modeling prob-
lem reduces to simple homogeneous ignition calcula-
tions. However, stratification of the charge, whether
in terms of temperature or mixture composition, in-
troduces a range of ignition delay times into the
cylinder, which must be accounted for in a model.
At low levels of stratification or long stratification
length scales, molecular mixing effects can be ne-
glected [4, 9]. Presuming that length scales are not
so long so that compressible flow effects are impor-
tant, a reasonable approximation is then that differ-
ent locations in the cylinder interact only by pres-
sure work. This modeling strategy, referred to as the
multi-zone model, has been advanced by Aceves et
al. [10, 11, 12]. Using the DNS as a numerical ex-
periment, and the diagnostics of the front speed and
mixing timescales as indicators of the role of dissipa-
tion, we evaluate the performance of the model, and
provide understanding of its limitations.
Front Speed
Consider the autoignition of a thermally stratified
homogeneous mixture. The mixture initially ignites
at the hottest location, and subsequently a combus-
tion wave forms and propagates. The speed of the
advancing combustion wave is used in this study as
an indicator of the combustion regime and the role
of molecular transport within ignition fronts, follow-
ing the theoretical arguments of Zel’dovich [4]. For
2
very high front speeds, which correspond to low ini-
tial temperature gradients, molecular diffusion is in-
significant and the front propagates as a spontaneous
ignition front. However, as initial temperature gra-
dients are increased, the speed of the ignition front
is reduced and there is sufficient time for the trans-
port of heat and radicals to the unburned reactants,
resulting in a greater importance of diffusion. At suf-
ficiently low speeds, a reaction-diffusion balance oc-
curs as in normal premixed flame. These theoretical
arguments demonstrate the importance of the front
speed as an indicator of the transition of the com-
bustion mode from spontaneous ignition front prop-
agation to diffusion controlled deflagration.
If an ignition delay time is defined for each fluid
parcel as the time taken for a scalar φ to reach a
critical level φc , then the speed sd of the ignition
front may be identified with the displacement speed
[14] of the iso-contour φ = φc . A density-weighted
speed can be defined as s∗d = ρsd /ρ0 , where the ρ0 is
a representative density of the fresh charge. Statis-
tics were extracted from the YH2 = 8.5 × 10−4 iso-
contour, which corresponds approximately to the lo-
cation of maximum heat release through most of the
simulation. In this study s∗d is compared with the
steady laminar flame speed to study the transition
between deflagration and spontaneous ignition front
propagation.
Numerical Implementation and Initial Condi-
tions
The autoignition of a lean hydrogen-air mixture
in a closed volume in the presence of an inhomo-
geneous temperature field is simulated. A uniform
hydrogen/air mixture with a fuel-air equivalence ra-
tio of 0.1 is chosen. In all cases presented, the mean
initial temperature is 1070K, and the uniform initial
pressure is 41 atm. The DNS code, along with the
transport and chemical kinetic approximations em-
ployed are described in our previous study [3]. The
turbulent flow field is prescribed by an initial tur-
bulent kinetic energy spectrum function [13] and a
random temperature field is superimposed on a mean
temperature field. The temperature spectrum, which
is similar to the kinetic energy spectrum, is used to
specify the characteristic scales of the initial exother-
mic spots.
The initial autocorrelation integral scale of the ve-
locity fluctuations is 0.34mm, and the most energetic
length scale is 1.0mm. The velocity fluctuation is 0.5
m/s. These parameters were selected so that the tur-
bulence integral time scale based on the most ener-
getic length scale is comparable to the homogeneous
ignition delay of the mixture at the same mean tem-
perature and pressure. The homogenous ignition de-
lay is τ0 = 2.9ms. The temperature field has an auto-
correlation length scale of 0.15mm, and the most en-
ergetic length scale is 1.32mm. A parametric study
is conducted for the root-mean-square temperature
fluctuation, T0 . Otherwise identical cases are initial-
ized with T0 of 3.75K, 7.5K, 15.0K, and 30.0K. The
cases are referred to by these amplitudes. The case
having T0 =15.0K was used as Case A in our previous
study [3]. The domain is 4.1mm in each of the two
spatial directions. A grid spacing of 4.3 microns was
required to resolve the ignition fronts at this pres-
sure.

Results and Discussion

DNS results - T0 = 15K

In this section, the utility of the ignition front
speed and species budget to delineate between de-
flagrative versus spontaneous ignition front propaga-
tion is assessed using the case having T0 = 15K.
The ignition process proceeds as follows [3]. Af-
ter an initial ignition delay, which is governed by the
competition between reaction and diffusion in sev-
eral candidate kernels, the strongest ignition kernels
ignite and form combustion fronts. The thickness of
Figure 1: Heat release iso-contours (rainbow color scale -
these fronts varies significantly and determines their
red denotes maximum heat release), YH2 surface iso-contour
propagation speed and the importance of diffusive
(white lines: s∗d > 1.1sL , black lines: s∗d ≤ 1.1sL ), and loca-
transport. As fronts propagate, the remaining charge
tion of representative front structures A: spontaneous ignition
is heated by compression, accelerating the ignition
front (B,C): deflagration fronts.
of later-igniting kernels. Near the peak heat release,
fronts begin to merge and annihilate, and eventually
the end-gas is consumed in a more volumetric pro- dient. These data correspond to a spontaneous ig-
cess. nition front in that the effects of diffusion are found
Instantaneous solution fields are analyzed to in- to be much smaller compared to reaction. Cut B,
vestigate the characteristics of the front propaga- on the other hand, shows a front which has a speed
tion. The theoretical arguments of Zel’dovich in- approximately equal to sL . In this case the temper-
dicate that the front speed could be used as a di- ature gradient is higher, and diffusion becomes more
agnostic of the transition between deflagration and significant. Finally, cut C shows an area with a much
ignition front propagation regimes. Therefore, we larger temperature gradient. At this location, where
define a cut-off criterion, s∗d = 1.1sL , to be a reason- s∗d ≈ sL , diffusion nearly counterbalances reaction,
able boundary to distinguish between the two igni- and the front behaves much like a normal deflagra-
tion regimes. Figure 1 shows the heat release (color) tion.
and YH2 = 8.5×10−4 (white/black lines) iso-contours
at 0.83τ0 when ignition kernels are forming and igni- 10
Budget Terms (1/sec)

A B C 5
|∇T| (10 K/mm)

tion fronts have begun to propagate. This instanta-

5 4
neous field is representative of the events during the
interval of major heat release. The figure shows that 0 3
3

this iso-contour selection provides good tracking of 2

-5
the maximum heat release location. Similar results
are obtained from the inception of front propagation -10 1
through the burnout of the end-gas. Along the YH2 0 0.015 0.03 0 0.015 0.03 0 0.015 0.03
iso-contour lines, the black and white segments de- x (cm) x (cm) x (cm)
note the deflagration (s∗d ≤ 1.1sL ) and spontaneous
ignition regime (s∗d > 1.1sL ), respectively, thereby Figure 2: a) Structure for YH2 budget terms and b) temper-
indicating the relative importance of the two regimes ature gradient for locations A, B and C in Figure 1. Propa-
at a given instant in time. gation is to the left. Dashed line: Reaction. Solid line: H2
To underscore the importance of the front speed in Diffusion. Dotted line: |∇T |.
determining the propagation regime, Figure 2 shows
the reaction-diffusion budget for the evolution of H2
mass fraction. Cut A in Fig. 1 represents a spon- DNS results - variation of T0
taneous ignition front, having a speed of approxi- The parametric study examines the influence of
mately 2.2 sL , with a relatively low temperature gra- the amplitude of the temperature fluctuations - all

3
other parameters remain fixed. Figure 3 shows the 1.16
mean heat release as a function of time for the dif- 1.08
ferent cases, referred to by the initial temperature 0.99
fluctuation. In this figure and throughout the paper, 0.91
0.83
the heat release is normalized by the maximum heat 0.74
release of the constant volume ignition at the mean 0.66
temperature, H.R.0 , and time is normalized by the 0.58
homogeneous ignition delay time τ0 , defined as the 0.50
time to the point of maximum heat release. Two 0.41
0.33
points are immediately obvious. First, the larger 0.25
temperature fluctuations spread out the heat release 0.17
and reduce its peak. A less obvious result is that 0.08
the peak heat release is advanced for larger T0 . This 0.00
is primarily because early igniting regions compress
the later igniting regions, accelerating the onset of
ignition. A secondary reason is that effects of molec-
ular transport within propagating fronts also accel-
erate the combustion of later igniting kernels. These
results demonstrate that there is a strong influence
of the initial temperature distribution on the tim-
ing and duration of combustion. For practical ap-
plications, the result also implies that increasing in-
cylinder temperature fluctuations near top dead cen-
ter would be an effective way of smoothing the heat-
release profile [1].
Heat Release / H.R. 0

0.6 T’ = 3.75 K
T’ = 7.50 K
0.4 T’ = 15.0 K
T’ = 30.0 K
0.2

00 0.2 0.4 0.6 0.8 1

Time / τ0

Figure 3: Normalized mean heat release versus time.

Next, the nature of the combustion mode for

the different cases is assessed. Figure 4 shows iso-
contours of heat release rate at the time of maximum
heat release for each case. It is evident that T0 has
a large effect on the character of the combustion.
Lower values of T0 result in a more homogeneous,
volumetric, combustion process, while larger values
tend to promote front-like structures.
The fraction of the front length flagged as defla-
grations using the criteria s∗d /sL < 1.1 is compared
between the different cases in Figure 5. Case T0 =3.75
has no flame elements propagating in a diffusion-
controlled regime - it burns purely by spontaneous ig-
nition front propagation. Comparing Cases T0 =7.5,
T0 =15.0, and T0 =30, it is noted that the amount of Figure 4: Normalized heat release iso-contours for Cases
deflagration observed is strongly dependent on the T0 =3.75K, T0 =7.5K, T0 =15.0K, and T0 =30.0K, shown in this
thermal stratification, and increases with increased order from top to bottom (rainbow color scale - white denotes
thermal stratification. maximum heat release). The size of the computational domain
The other controlling parameter for the impor- is 4.1mm.

4
 1 gressively deteriorates as the temperature fluctuation
Fraction of Length
0.8
0.6 T’ = 3.75
T’ = 7.50
T’ = 15.0
T’ = 30.0
0.4
0.2
0 thermal stratification on the overall ignition modes
0.4 0.6
Time / τ0
Figure 5: Fraction of front length having s∗d /sL < 1.1.
tance of molecular diffusion effects is the mixing
timescale. At the beginning of the simulation, since
the initial temperature fluctuation fields differ only
by a scale factor, the timescales are identical. Later
they diverge due to the different combustion process
encountered in each case, but always remain compa-
rable. The spread of mixing timescales at the point of
maximum heat release in each case is approximately
15%. The mixing timescales are initially compara-
ble to the ignition delay but decrease in time due to
the effects of turbulent straining to a minimum of
approximately one fifth of the ignition delay time.
Hence passive scalar dissipation effects are projected
to be significant and nearly equally so in all cases.
However, it was already observed that the impor-
tance of deflagrations differed between the cases.
Having examined the front speeds and mixing
timescales, we now present the predictions of the
multi-zone model for each case. The multi-zone cal-
culations are initialized from the DNS field at the
initial time of the simulation (denoted MZ 0%), and
from the time of 10% pressure rise (denoted MZ
10%). Figures 6(a)-(d) show the multi-zone predic-
tions for the cases with different amplitudes of tem-
perature fluctuations. Overall, the predictions start-
ing from the initial condition of the DNS are poor
in all cases, worsening for cases with larger temper-
ature gradient. The large discrepancy is a result of
not accounting for changes in the effective PDF of the
initial temperature fluctuations due to scalar mixing.
This is evident because it was found that for Cases
T0 =3.75K and T0 =7.5K deflagrations are insignifi-
cant. When the calculations are started from 10%
pressure rise, and the most significant scalar mix-
ing has already occurred, the predictions improve in
all cases. For Case T0 =3.75K, the prediction is very
good. However it is noted that the prediction pro-
is increased. This is attributed to the increasing im-
portance of deflagrations in the calculations. It is
noted that the magnitude of the errors is qualita-
tively consistent with the predicted fraction of defla-
gration.
K
K
K Conclusions
K
Direct numerical simulations of lean hydrogen-air
ignition at high pressure at constant volume in the
presence of temperature inhomogeneities have been
conducted to begin to understand the combustion
process in HCCI engines. The influence of the initial
0.8 1 and the predictions of the multi-zone model were as-
sessed.
Two diagnostic indicators to assess the role of
transport of heat and mass were developed. Front
speeds were used to characterize the importance
of transport within ignition fronts, while a mixing
timescale was used to understand passive scalar mix-
ing. The front speed was found to be a good mea-
sure of the local mode of propagation, which was
verified examining budgets of the species evolution
equations.
A parametric study was performed by varying the
amplitude of the temperature fluctuation. This was
shown to significantly affect the observed combustion
mode, with low stratification resulting in distributed
autoignitive combustion modes, and higher strati-
fication resulting in combustion in front-like struc-
tures. The stratification also affected the perfor-
mance of the multi-zone model. Improved predic-
tions were obtained for lower levels of stratifications.
The observed predictions were explained using the
diagnostic indicators developed.
1 Acknowledgments
The work at UM was supported by the Consor-
tium on HCCI Engine Research directed by the UM
and funded by the Department of Energy, and also
by Department of Energy, Office of Basic Energy Sci-
ences, SciDAC Computational Chemistry Program.
Sandia National Laboratories (SNL) is a multipro-
gram laboratory operated by Sandia Corporation, a
Lockheed Martin Company, for the United States
Department of Energy under contract DE-AC04-94-
AL85000. The work at SNL was supported by the
Division of Chemical Sciences, Geosciences and Bio-
sciences, the Office of Basic Energy Sciences, the U.
S. Department of Energy. Calculations were per-
formed at SNL and at the National Energy Research
Scientific Computing Center, which is supported by
the Office of Science of the U.S. Department of En-
ergy under Contract No. DE-AC03-76SF00098. The
High Performance Computing and Networking de-
partment at SNL provided access to a 256 processor
5
 1 DNS T’ = 3.75 K
Infiniband testbed. The authors acknowledge fruit-
MZ-0% T’ = 3.75 K ful discussions with Drs. John Hewson, John Dec
Heat Release / H.R. 0
0.8 MZ-10% T’ = 3.75 K and Magnus Sjöberg.

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Figure 6: Normalized mean heat release versus time for the

DNS and the multi-zone model started from the DNS initial
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Case T0 =3.75K, b) Case T0 =7.5K, c) Case T0 =15K, d) Case
T0 =30K.