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Article history: Homogenous charge compression ignition (HCCI) combustion has the potential to work
Received 6 July 2014 with high thermal efficiency, low fuel consumption, and extremely low NOx-PM emissions.
Received in revised form In this study, zero-dimensional single-zone and quasi-dimensional multi-zone detailed
22 September 2014 chemical kinetics models were developed to predict and control an HCCI combustion
Accepted 23 September 2014 engine fueled with a natural gas and reformer gas (RG) blend. The model was validated
Available online 17 October 2014 through experiments performed with a modified single-cylinder CFR engine. Both models
were able to acceptably predict combustion initiation. The result shows that the chemical
Keywords: and thermodynamic effects of RG blending advance the start of combustion (SOC), whereas
HCCI combustion dilution retards SOC. In addition, the chemical effect was stronger than the dilution effect,
Multi-zone model which was in turn stronger than the thermal effect. Furthermore, it was found that the
Reformer gas enrichment strength of the chemical effect was mainly dependent on H2 content in RG. Moreover, the
Chemical kinetic model amount of RG and concentration of species (COeH2) were varied across a wide range of
values to investigate their effects on the combustion behavior in an HCCI engine. It was
found that the H2 concentration in RG has a more significant effect on SOC at lower RG
percentages in comparison with the CO concentration. However, in higher RG percentages,
the CO mass concentration becomes more effective than H2 in altering SOC.
Copyright © 2014, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights
reserved.
such as fresh charge properties and compression stroke The effects of the addition of hydrogen on HCCI combus-
characteristics [5,6]. tion characteristics have been investigated numerically.
Using natural gas as a fuel has a lot of advantages, Elkelawy et al. used a zero-dimensional thermodynamics
including cleaner combustion with respect to carbon-related model to study the combustion enhancement of a natural gas
substances. Several countries benefit from large resources of HCCI engine using hydrogen as an additive. They found that a
natural gas, which they use widely to fuel their transportation small quantity of hydrogen added to the natural gas enhanced
and generate power for other purposes. Natural gas is the auto-ignition process and resulted in advancement of SOC
composed mostly of methane with a high octane number and [20]. Guo et al. also investigated the influence of hydrogen
is the only common fuel to exhibit relatively pure, single-stage enrichment on the combustion characteristic of n-heptane by
combustion. Other fuels have stronger low-temperature re- using a multi-zone model. They reported that hydrogen
actions, but methane molecules are able to resist decompo- addition retarded combustion phasing due to the dilution and
sition by free radicals in the compression stroke. chemical effects, and the dilution effect is more dominant
Natural gas combustion in HCCI combustion engines because of the introduction of the methods of an artificial
needs high initial temperatures, achieved by high levels of inert component [21].
pre-heating or a high compression ratio. In addition, because The idea of a single-zone model is that all properties in-
of the high rate of heat release, the mixture has to be heavily side the combustion chamber are considered to be uniform.
diluted with EGR and/or excess air to prevent combustion Not considering the temperature gradient developed during
knocking. As a result, natural gas HCCI combustion is more compression in this model and neglecting boundary layer
difficult to achieve in comparison to that of other liquid zones leads to an over-prediction of the peak pressure, peak
fuels. temperature and NOx emission. In addition, a single zone
There are challenges in the implementation of an HCCI model cannot accurately predict combustion duration, heat
combustion engine. First, HCCI combustion initiation depends release rate and the rate of pressure change since the model
solely on chemical kinetics characteristics, and hence, it is inherently predicts that all of the mixture ignites at one time.
difficult to control HCCI combustion phasing to achieve high The multi-zone model is used to overcome the limitations of
efficiency. This leads to the second drawback of using an HCCI a single zone model by accounting for the spatial in-
engine: its limited operating range. Other challenges include homogeneity, especially between core regions and bound-
high levels of unburned hydrocarbon (HC) and carbon mon- aries. Instead of considering the space inside a combustion
oxide (CO) emissions and difficulties with a cold-start [7]. chamber as one big volume, it is divided into several small
Using reformer gas to control HCCI combustion phasing volumes (zones or cells). The number of zones and zone
has been previously suggested [8]. Reformer gas is a mixture of configurations has been varied depending on a compromise
hydrogen, carbon monoxide, and some diluents that can be between accuracy and computational efforts. Several studies
produced on board the vehicle from any main fuel by using an have already been done on a multi-zone model. A compre-
on-board catalytic reformer [9,10]. In order to control HCCI hensive model was developed by Fiveland and Assanis [22].
combustion phasing using RG, substantial engine modifica- They could predict HCCI engine performance and emissions
tion is not required. RG also removes the necessity of having by means of full-cycle simulation code. This model consists
two fuels onboard, as one of the fuels can be converted to RG of a core zone, a boundary layer zone and crevice zone.
using the fuel reformer. Komninos proposed a multi-zone model to simulate HCCI
The main effects of RG are to provide the necessary energy combustion [23]. In this model mass and heat transfer be-
to initiate combustion by thermodynamic and chemical tween zones considered. The combustion parameters pre-
means. These lead to changes in engine operating parameters, dicted well with this model. Kongsereeparp and Checkel [10]
such as expanding flammability limits, increasing dilution presented a new multi-zone model. In this model only work
and EGR tolerance, reducing cold start emissions, and and heat transfer considered between zones and there was
improving efficiency. There are several reformer technologies no mass transfer between them. The simulated inecylinder
to produce hydrogen from a hydrocarbon fuel [11,12]. pressure showed good agreement with experimental results.
Several experimental studies have been done using RG as Recently, Neshat and Khoshbakhti developed a new
an HCCI combustion enhancer/controller using various fuels comprehensive multi-zone model. This model contained
[8,13]. Shudo et al. examined the effect of variable blend crevice zone, boundary layer zone, outer zones and core
fractions of methanol reformer gas (MRG) and DME [14,15]. zone. Mass and heat transfer considered between zones in
Eng et al. in an experimental chemical kinetics modeling this model. Combustion parameters and emissions predicted
study examined the effects of POx RG on HCCI combustion of well with this model [24].
n-heptane and iso-octane with two strategies of internal EGR Proper operation of an HCCI combustion engine with
through exhaust re-breathing and external well-mixed EGR natural gas is difficult mainly because of the fuel resistance
[16]. Hosseini and Checkel [8,9,17e19] investigated the effects to auto-ignition. Previous studies have shown that RG is
of RG addition on HCCI combustion of a series of low- and capable of reducing intake heating and lowering the
high-octane primary reference fuels (PRFs), natural gas, and n- required compression ratio of natural gas-fueled HCCI
heptane. In their investigation, RG altered combustion timing combustion [19]. The current study emphasizes the under-
and expanded the operating region. In addition, they found standing of various effects of RG blending by developing a
that at a constant l and EGR, increasing the RG concentration method of using artificial inert components in the HCCI
increases NOx emissions and the rate of pressure change and combustion of natural gas using an in-house stand-alone
decreases HC and CO emissions. chemical kinetics model. In addition, the concentration of
i n t e r n a t i o n a l j o u r n a l o f h y d r o g e n e n e r g y 3 9 ( 2 0 1 4 ) 1 9 7 9 9 e1 9 8 0 9 19801
considered. Moreover, the heat transfer sub-model includes equation to calculate temperature, pressure, and species
convection from gases to walls for the last zone, radiation to concentration for each time-step. The details of original gov-
walls, and conduction between zones. erning thermodynamic equations for this multi-zone model
As shown in Fig. 2, the core volume was fixed at the can be found in Refs. [6,10]. In addition, the chemical kinetic
center of the combustion chamber and surrounded by outer calculation is based on the CHEMKIN manual [27]. Finalized
concentric annular shells with a thickness of t. The number equations are represented as follows:
of shells can be changed to give varying degrees of "
accuracy. dVk mk Vcyl Rk Tk dVcyl dTk dRk
¼ PNz þ Rk þ Tk
dt k¼1 m R T
k k k Vcyl dt dt dt
Start of combustion definition
XNz #
Rk Tk dTk dRk
PNz mk Rk þ mk Tk (5)
To predict of the start of combustion, two methods can be k¼1 mk Rk Tk k¼1
dt dt
employed: heat release analysis and the third pressure de-
rivative. In the former method, heat release calculation has
Nz
X
been developed by Heywood (see chapter 9 of Ref. [25]). dP 1 dTk dRk 1 dVcyl X
Nz
Combustion starts when the gross heat release, GHR, reaches ¼ mk Rk þ mk Tk ðmk Rk Tk Þ
dt Vcyl k¼1 dt dt Vcyl dt k¼1
10% of maximum of GHR. In the latter method, SOC is defined
(6)
as the crank angle position in which the third derivative of the
pressured3 P=dq3 , exceeds a determined limit [26]:
dTk XNs
dYk;i Rk Tk dVcyl dRk
Cpk ¼ uk;i Tk
d P d P dt dt V dt dt
3 3 cyl
i¼1
> (3)
dq3 dq3 lim Rk Tk XN s
dTk dRk
þ PNz mk Rk þ mk Tk (7)
k¼1 mk Rk Tk i¼1
dt dt
Examining experimental values of SOC against cylinder
pressure data revealed that a value of 5 kPa=CAD3 is an indi-
cator of SOC for the CFR engine. dYk;i u_ k;i MWi X NE
m_ n cyl
¼ þ Yi YiInlet (8)
The third derivative is numerically calculated using a first- dt rk n¼1
m
order Taylor series with second-order accuracy considering 5
points at each time interval with Newton's backward differ- dmcyl dmk
¼ ¼0 (9)
ence formula: dt dt
3 Where Tk, Vk, mk, and Rk, are respectively the temperature,
d P 5PðiÞ 18Pði 1Þ þ 24Pði 2Þ 14Pði 3Þ þ 3Pði 4Þ
ðiÞ ¼ volume, mass and average gas constant on mass basis. Cpk and
dq3 2h3
uk,i which are calculated from the NASA polynomials [28],
þ Oðh2 Þ
represent the average specific heat constant at constant
(4)
pressure and the total internal energy. Furthermore,Yk,i, uk,i,
MW,i and rk are the mass fraction of species, the rate of
Governing equations
chemical production, molecular weight and average density,
respectively. It must be noted that the k, i, cyl respectively
The one-dimensional energy conservation and ideal gas
indicate the zone number, species number, and cylinder. Heat
equations are combined with the species conservation
transfer sub-modeling includes convective heat trans-
ferdQconvection , to the cylinder wall, heat conduction between
zones, dQconduction , and radiation from zones to walls, dQradiation .
conductivity (Ktot) is the sum of laminar and turbulence initial assumptions, and the algorithm of the problem imple-
conductivity (Equation (13)). mented for all time steps until EVO.
dQconduction vT
¼ ktot A (12)
dt vx
Results and discussion
ktot ¼ klam þ ktur (13)
Model verification
The laminar conductivity is calculated from the mixture-
averaged properties of ideal gas transport theory, while the Cylinder pressure traces were used for the purpose of model
turbulent conductivity is computed using Yang's work [32]. verification. Fig. 4 shows a comparison of an experimental
Equation (14) is used for calculating ktot. pressure trace with selected operating conditions, including
single-zone and multi-zone modeling results.
Prlam mtur
ktur ¼ klam (14) From 100 cycle samples, the cycle with the median
Prtur mlam
maximum pressure was selected for the purpose of compar-
where mtur =mlam is the ratio between the turbulent viscosity to ison. Fig. 4 shows that the multi-zone model can accurately
the laminar viscosity and is calculated from estimate the pressure trace through an entire HCCI combus-
mtur
tion cycle; however, it overestimates expansion pressure.
¼ kyþ þ
n 1 exp 2akyn (15) Owing to the homogenous nature of a single-zone model, it
mlam
can accurately predict SOC; however following the exact
In this equation k is Von Karman constant and equals to pressure trace is problematic. Increasing the number of zones
0.41, a is a constant and equals to 0.06. For simplicity,yþ
n is kept from 1 (SZM) to 10 improved the accuracy of the model in
constant and is estimated from: predicting cylinder pressure. Fig. 5 compares the pressure
trace of the 10 zones multi-zone model with experimental
Z
bore=2
u* data for five different operation conditions. The model and
yþ
n ¼ rdyn (16)
mw experiment are in good agreement in this figure. The specifi-
0
cation of this cases provided in Table 3 including RG, EGR, and
Where u* is characteristic velocity which assumed to be pro- lambda to approve the verification in wide range of RG for
portional to piston speed with a constant. following investigation.
The GRI-Mech 3.0 mechanism [28] was selected for natural Furthermore, SOC was selected as a representative com-
gas combustion. This mechanism contains 325 elementary bustion parameter to evaluate the model in different cases.
chemical reactions, including their associated rate coefficient Fig. 6 indicates that the model has a reasonable capability in
expressions, and thermochemical parameters for 53 species. predicting combustion behavior trends for natural gas-fueled
No further modifications were made to the mechanism for RG HCCI combustion for various cases. The error bars in Fig. 6
addition, as RG complements were already included in it. shows the uncertainty of the cyclic variation.
The flowchart of the code is given in Fig. 3. At first, after
arbitrarily determining geometry and number of zone, the RG effects on combustion-timing
initial condition is estimated by comparison with experi-
mental data. This arbitrary setting only occurs in the first A previous investigation of RG blending shows that increasing
iteration of program. However, after the first iteration, the the RG blend in the mixture advanced SOC and reduced
average initial value (temperature and composition) is ob- combustion duration for the fuel with a high-octane number
tained from gas exchange iterative process. To find IVC tem- [17].
perature and species mass concentration for each zone, Fig. 7 indicates the effect increasing RG from 0% to 80% has
distribution of mass and temperature are calculated based on on SOC using the multi-zone model. In the case of an EGR
inhomogeneity scheme which is discussed in Ref. [33]. To fraction of 30% and l ¼ 1.9, when the RG is near 0%, the
reduce the computational time, the chemical reactivity is combustion was in partial burning and misfiring mode,
considered to be negligible (u_ ¼ 0) up to the crank angle in meaning several zones of the outer layer or all of them did not
which the temperature is less than 700 K and user-defined ignite at all as the SOC is far from IVC. This shows the capa-
time-step was fixed at 1 CA. After this crank angle up to bility of RG enrichment to improve natural gas HCCI com-
20 ATDC, the time step reduced to a fine value of 0.1 CA. In bustion without increasing the compression ratio or intake
each time step, ideal gas law, energy and species conservation heating.
equation solved simultaneously to calculate temperature, Increasing the RG fraction progressively advanced com-
volume, and composition. Hence, the initial values of matrix bustion timing and moved combustion characteristics from
in ODE system solver were assigned. In the ODE solver, the misfiring and partial burning to knocking conditions, as the
rate of temperature, volume, pressure, and species concen- SOC get further away from IVC, covering the full operating
tration calculated based on backward differentiation formulas range of the HCCI combustion engine in the desired operating
with variable order solver. Then, heat transfer subroutines are conditions.
called, and all equations solved again including the interac- Fig. 8 shows the effect of RG blending on the specific heat
tion between zones to reach a unified pressure and accurate ratio during the end of the compression stroke. An increase in
volume, temperature and species concentration. Finally, the the ratio of specific heat led to higher temperatures during the
computed values are used in next time step calculations as end of the compression stroke; therefore, the combustion took
19804 i n t e r n a t i o n a l j o u r n a l o f h y d r o g e n e n e r g y 3 9 ( 2 0 1 4 ) 1 9 7 9 9 e1 9 8 0 9
place earlier. The ratios of specific heats for hydrogen and with real RG composition demonstrates the chemical effect of
carbon monoxide as diatomic molecules are approximately RG addition.
1.41 and 1.40, respectively. The specific heat ratio for natural Fig. 9 was the result of modeling efforts in three different
gas is 1.32. Consequently, because of the thermodynamic ef- cases. In the reference case (dot-dashed black line), real RG
fect, adding RG increases the specific heat ratio of the mixture with complete chemical and thermodynamic properties was
and advances the combustion phasing. used. As indicated before, increasing the RG fraction advanced
The participation of RG in reactions changes the chemical combustion timing considerably. For the case of dummy
kinetics of combustion in an HCCI engine. The chemical ef- species of FCO and FH2, which remove chemical effects,
fects of RG blending in natural gas-fueled HCCI combustion combustion phasing by RG addition shows no real change
were investigated in a way similar to the analysis done by Guo from the baseline. This shows that combustion phasing is
and Neil [21] for n-heptane. solely a chemical effect of RG. The difference between the two
Instead of H2 and CO in RG composition, two dummy inert cases shown reveals the degree to which SOC is altered by the
species named FH2 and FCO, which have the same thermo- chemical effect of RG addition, the most significant of the ef-
dynamic properties of H2 and CO, were added. These inert fects of RG. This result is in contrast with the effect of H2
species do not contribute in the reactions, meaning the dif- addition in normal heptane-fueled HCCI engine, which was
ference between combustion phasing with inert species and studied by Guo and Neil [21]. They showed that the addition of
i n t e r n a t i o n a l j o u r n a l o f h y d r o g e n e n e r g y 3 9 ( 2 0 1 4 ) 1 9 7 9 9 e1 9 8 0 9 19805
Fig. 5 e Comparison of experimental and calculated pressure trace for examined cases in Table 3.
19806 i n t e r n a t i o n a l j o u r n a l o f h y d r o g e n e n e r g y 3 9 ( 2 0 1 4 ) 1 9 7 9 9 e1 9 8 0 9
Fig. 6 e A comparison of SOC predicted by SZM and Fig. 8 e Effect of RG on specific heat ratio for CNG-based
experimental results of cases indicated in Table 3. HCCI engine at 0% EGR and l ¼ 1.9.
i n t e r n a t i o n a l j o u r n a l o f h y d r o g e n e n e r g y 3 9 ( 2 0 1 4 ) 1 9 7 9 9 e1 9 8 0 9 19807
dp3Lim threshold limit for 3rd derivative of pressure trace engines: experimental and modelling results of open-loop
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