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Article history: In the present study, effects of hydrogen induction on combustion characteristics of a compression
Received 30 September 2013 ignition diesel engine were investigated and a comprehensive model for identifying knocking com-
Received in revised form bustion was developed. This was done by defining number of critical local regions within the CFD
1 March 2014
(computational fluid dynamics) computational domain for a hydrogen assisted compression ignition
Accepted 21 August 2014
Available online xxx
engine. Regional parameters such as local pressure rise rate, local heat release rate and local concen-
tration change of specific chemical species were used for knock identification. Comprehensive chemical
kinetics mechanisms of diesel and hydrogen fuels were used enabling detailed chemistry predictions.
Keywords:
Hydrogen
After validation of the model for extensive diesel operating conditions; 1%, 3%, 5% and 7% hydrogen
Compression ignition induction in volume in intake air was considered for a single case to investigate knocking combustion.
Local regions Using the developed knock prediction model, results showed knocking combustion for hydrogen-air
Knock modeling premixed charges richer than 5% by volume. This was well captured by the regional pressure rise rate
and heat release rate diagrams. Moreover, regional data showed that knock occurred in central parts of
the piston bowl and above the piston crown, whereas location near to cylinder wall did not show the
same trend. In former locations, very high rate of production and consumption for HO2 as a free radical
was resulted. This was coincided with higher hydrogen consumption and temperature rise.
© 2014 Elsevier Ltd. All rights reserved.
http://dx.doi.org/10.1016/j.energy.2014.08.074
0360-5442/© 2014 Elsevier Ltd. All rights reserved.
Please cite this article in press as: Maghbouli A, et al., Modeling knocking combustion in hydrogen assisted compression ignition diesel engines,
Energy (2014), http://dx.doi.org/10.1016/j.energy.2014.08.074
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Please cite this article in press as: Maghbouli A, et al., Modeling knocking combustion in hydrogen assisted compression ignition diesel engines,
Energy (2014), http://dx.doi.org/10.1016/j.energy.2014.08.074
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integrated into the KIVA4 code to generate an advanced multi- and it further influences the overall engine performance and
component fuel combustion model [18]. Some basic sub-models emission characteristics. In the present study, the heat release rate
in the default KIVA4 require further modifications to maximize is calculated based on the experimental cylinder pressure curve by
code predictability. In doing so, KH-RT (KelvineHelmholtz and applying the first law of thermodynamics as shown in Eq. (1) and it
RayleigheTaylor) spray break up models [19] were implemented in does not take into account the heat loss through the cylinder walls.
KIVA4 calculations for spray primary and secondary breakup
stages. Moreover, O'Rourke collision model [20] was used for fuel dQ g dV 1 dP
¼ P þ V (1)
particle collision and the RNG (Re-Normalisation Group) k-ε model dQ ðg 1Þ dQ ðg 1Þ dQ
was used as turbulence model.
where dQ/dQ is the heat release rate per crank angle, Q is crank
angle, P is the pressure, V is the cylinder volume, and g is the
2.2. Multi-component fuel combustion model
specific heat ratio which is taken to be 1.37 during compression and
1.30 during expansion.
While developing chemical kinetics mechanisms; some re-
To perform numerical calculations and reduce the computa-
searchers include one or two global reactions at the beginning of
tional time, a 60-degree sector mesh was generated based on the
the chemical kinetics mechanism of the heavy hydrocarbons such
symmetric combustion chamber as shown in Fig. 1. Computational
as diesel and biodiesel fuels [21e23]. This is because either chem-
mesh was consisted of 3540 cells at TDC (top dead center) with the
ical pathways of molecular break down of the considered fuel
piston crevice region included. Periodic faces were considered at
surrogate was not available or number of intermediate chemical
sector mesh side faces and moving and fixed walls were used for
species and kinetics pathways of their production/destruction
piston and liner patches. Mesh and time-step independency tests
would be so large that the final mechanism cannot be used in 3D
can be found in Ref. [9] and not repeated here. Using the mesh in
CFD calculations. This approach still has some deficiencies such as:
Fig. 1, run times for a closed cycle simulation took about 40 h at the
it is not suitable for the multi-component fuel evaporation model, it
HPC (High Performance Computing) system in National University
considers limited number of fuel components and its difficulty in
of Singapore.
determination of chemical kinetics rate coefficients of the intro-
duced global reaction which can significantly affect ignition delay
time and combustion. In this study, the global reaction in the DOS 3. Knock modeling
(diesel oil surrogate) reaction mechanism [21] was removed from
the chemical kinetics mechanism and instead multi-component 3.1. Theoretical insights into knock modeling
evaporation and combustion were applied in the simulations.
Diesel fuel components were considered to consist of n-heptane Engine knock is unwanted rapid auto-ignition of a pocket of air-
and toluene with mole basis proportions of two and one as aliphatic fuel mixture, before the arrival of the flame front, causing a
and aromatic hydrocarbon compounds of the diesel fuel [18]. noticeable increase in local heat release and subsequently pressure
and propagation of acoustic waves over the entire combustion
2.3. Engine setup, geometry and computational mesh chamber. Engine knock is a stochastic phenomenon and its occur-
rence relies on many parameters. Experimentally, knock can be
The experiments were performed on a four cylinder TOYOTA detected by recording cylinder pressure curves for number of cycles
2KD-FTV common rail fuel injection diesel engine in the engine and using different methods to filter the noises and allocating a
laboratory of National University of Singapore [24]. The engine was specific crank angle(s) for the knock onset [25]. On the other hand,
loaded with an AVL DP 160 water-cooled passive eddy current numerical modeling of the knocking combustion may provide
dynamometer which is able to provide a peak brake power of detailed information about an abnormal knocking cycle but it may
160 kW and a maximum torque of 400 N-m with an accuracy of not be necessarily coincided with experimental observations.
±0.3%. The air flow rate was measured using an AVL Sensyflow P air Nonetheless, if a comprehensive numerical investigation can pre-
flow meter with a resolution of 100 ms for sampling frequency. An dict knock, it can be concluded that experimentally knock is
AVL 733S.18 fuel balance was used to measure the fuel consumption happening in majority of the engine cycles [26]. Three most
rate with a sampling frequency of 500 ms and an accuracy of ±1%. commonly used knock models are AnB [27], Shell [28] and Empir-
The cylinder pressure was measured at a resolution of 1 CAD (crank ical formulations based on an Arrhenius function [29,30]. Paying
angle degree) by an AVL GH13P water-cooled pressure transducer
which was mounted on the cylinder head, and it can sustain a peak
pressure of 250 bars. Specifications of the engine were given in
Table 1. All the performance parameters are averaged over 50 en-
gine cycles [24]. Heat release rate is one of the most important
parameters used to justify the combustion characteristics of a fuel,
Table 1
TOYOTA 2KD-FTV engine specifications.
Please cite this article in press as: Maghbouli A, et al., Modeling knocking combustion in hydrogen assisted compression ignition diesel engines,
Energy (2014), http://dx.doi.org/10.1016/j.energy.2014.08.074
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attention to the governing chemistry is the common feature among H2O þ M and H þ H þ M 4 H2 þ M as direct recombination re-
the mentioned knock models. Shell model was used by many re- actions were considered as they have an essential role in accurate
searchers not only for modeling end-gas knock in spark ignition chemical kinetics predictions for stoichiometric and rich air-fuel as
engines but also for diesel fuel auto-ignition chemistry. Recent well as non-premixed mixtures. H2O2 chemistry is important as it
advances in computational power enabled researchers to use describes combustion of second explosion limit of H2eO2 mixtures
chemical kinetics in many engineering applications such as com- [37]. This is mainly due to controlled rate of radical production
bustion chemistry. Similar to the shell auto-ignition model, pur- through the regular chain branching/termination in reactions:
pose of applying chemical kinetics mechanisms is to provide H þ O2 4 OH þ O and H þ O2 þ M 4 HO2 þ M. Moreover,
detailed and comprehensive basis for chemical reactions taking elementary reactions of: HO2 þ HO2 4 H2O2 þ O2 and
place during the auto-ignition and combustion of a sample hy- HO2 þ H2 4 H2O2 þ H generate H2O2 from HO2 as occurs near the
drocarbon fuel. In the case of knock modeling, chemistry has a lean flammability limit. In conclusion, essential H2 oxidation path
direct effect on knock occurrence and if it is appropriately incor- ways under wide validity range for temperature, pressure and
porated with fluid flow and combustion models, detailed numerical equivalence ratio were considered in the mechanism [31] enabling
predictions can be achieved. This will be further discussed in the accurate hydrogen combustion chemistry predictions under
next sections. normal and knocking combustion conditions. As it discussed
earlier, in this study DOS mechanism [21] was incorporated with
3.2. Chemical kinetics mechanism the hydrogen mechanism [31] in order to simulated hydrogen
assisted compression ignition diesel engine.
In this study, DOS chemical kinetics mechanism developed at The equivalence ratio validity range of DOS mechanism which
Chalmers University of Technology [21] was used for diesel fuel has been used in the present work is 0.5e3.0 and ensures equiva-
oxidation chemistry and extensive hydrogen reaction mechanism lence ratio validity range under diesel engine operating condition.
from the Lawrence Livermore National Laboratory [31] was incor- Being valid up to equivalence ratio of 3.0 ensures the simulation
porated with DOS mechanism enabling detailed predictions of that fuel rich regions in stratified charges of air and fuel around the
hydrogen auto-ignition and combustion in compression ignition spray cone will be modeled correctly by chemistry. As long as DOS
diesel engine. The original DOS mechanism contains 70 chemical chemical kinetics mechanism was used in this study accurate
species participating in 305 elementary reactions, including the combustion rate calculations were assured due to mechanisms
semi-detailed oxidation pathways of n-heptane (C7H16) and validity over wide range of equivalence ratio and effect of turbu-
toluene (C7H8) while the hydrogen combustion reaction mecha- lence parameters were not considered in the model.
nism contains 8 chemical species participating in 21 elementary
reactions. In DOS mechanism C14H28 was considered to be the 3.3. Allocation of regions for knock study
single component fuel and it was assumed to be decomposed into
its constituent components of n-heptane and toluene through a In case of hydrogen assisted diesel engine, both premixed
global reaction at the beginning of the mechanism. Nonetheless, hydrogen-air and non-premixed diesel fuel charges are available in
this approach still has some deficiencies such as: it is not suitable the combustion chamber. This condition is very similar to dual-fuel
for the multi-component fuel evaporation model, it considers compression ignition combustion; however, in hydrogen assisted
limited number of fuel components and its difficulty in determi- diesel engine the amount of gaseous fuel is much lower than
nation of chemical kinetics rate coefficients of the introduced normal dual-fuel engine operating condition. Karim and Liu [39]
global reaction which can significantly affect ignition delay time theoretically described that energy release of a dual-fuel diesel-
and combustion [32]. In the present study, a multi-component fuel natural gas engine was made up of three distinguished parts
combustion model was used for simulation of a hydrogen assisted namely pilot-fuel combustion, combustion of gaseous fuel in vi-
diesel engine. Under engine knocking conditions, auto-ignition of cinity of pilot-fuel, and combustion of remained gaseous fuel as
gaseous fuel is highly dependent on low temperature combustion parts I, II, and III. They explained that combustion was initiated by
and formation of the pool of radicals [33]. Warnatz showed that in the energy release of the diesel pilot-fuel, while the maximum heat
knocking conditions auto-ignition could be identified from an release occurred in part II and then combustion propagated into the
overshoot on OH radical concentration and the onset of CO for- remained natural gas-air mixture near the cylinder wall bound-
mation [33]. Reaction types were divided into low and high tem- aries. In the present study ten local regions were considered for
perature reactions. At low temperatures: (1) Two consecutive O2 TOYOTA 2KD-FTV diesel engine to study the knock phenomenon on
additions to alkyl radicals, (2) isomerization of alkylperoxi, alkyl-
hydroperoxi radicals via cyclic structures, (3) OH elimination after
internal rearrangement, and (4) b-decomposition of O ¼ RO00 ,
C ¼ RO00 , O ¼ R00 , and alkenyl radicals. At high temperatures: (1)
alkane and alkene decomposition, (2) H atom abstraction from al-
kanes and alkenes by H, O, OH, HO2, HC-radicals, (3) b-decompo-
sition of alkyl radicals and (4) isomerization of alkyl radicals.
About the hydrogen oxidation mechanism developed by Conaire
et al. [31], they have used previous works of Yetter et al. [34], Kim
et al. [35] and Mueller et al. [36] on CO/H2/O2 reaction mechanism;
however, they extended the range of its validity from 298 to 2700 K
for temperature, 0.05e87 atm for pressure and the equivalence
ratios from 0.2 to 6.0. This mechanism includes shuffle reactions of:
H þ O2 4 OH þ O, H2 þ O 4 OH þ H and H2 þ OH 4 H2O þ H and
recombination reaction of: H þ O2 þ M 4 HO2 þ M and HO2
consumption reactions of: HO2 þ H 4 2OH, HO2 þ H 4 H2 þ O2
and HO2 þ OH 4 H2O þ O2 which have been shown to accurately Fig. 2. Ten introduced regions for knock study inside the CFD computational domain of
predict lean deflagrations [31,37,38]. Reactions: H þ OH þ M 4 TOYOTA 2KD-FTV engine geometry (at TDC).
Please cite this article in press as: Maghbouli A, et al., Modeling knocking combustion in hydrogen assisted compression ignition diesel engines,
Energy (2014), http://dx.doi.org/10.1016/j.energy.2014.08.074
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Fig. 3. Comparison between simulation and experimental results for cylinder pressure Fig. 4. Pressure, Temperature and HRR diagrams for Base, 1%, 3%, 5% and 7% hydrogen
and HRR. induction.
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6 A. Maghbouli et al. / Energy xxx (2014) 1e12
Fig. 5. Concentration history of diesel fuel (lumped values of n-heptane and toluene), hydrogen and oxygen [g] together with temperature curve (only rend) for 0%, 1%, 3%, 5% and
7% of hydrogen induction cases.
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A. Maghbouli et al. / Energy xxx (2014) 1e12 7
oxygen in Fig. 5. It should be noted only gaseous state of diesel fuel premixed combustion, generating very sharp temperature rise. Fast
is plotted with only temperature rise trend of each case. For and HCCI like combustion of hydrogen in 5% and 7% H2 induction
hydrogen concentration within the combustion chamber two cases was triggered by auto-ignition of a pocket of air and evapo-
stages can be considered. First: premixed combustion of 1%, 3%, 5% rated diesel mixture and formation of small flame kernels. How-
and 7% hydrogen induction cases and second: production of ever, this trend was not observed for 1% and 3% hydrogen induction
hydrogen for all cases due to diesel fuel molecular break down to cases and it might be due to the lack of sustainable combustion and
lighter chemical species such as H2 through applied chemical ki- strength of diesel auto-ignited flame kernels near hydrogen-
netics mechanism, approximately later than 15 CAD ATDC (crank oxidizer mixtures. For 3% H2 case, gradual consumption of
angle degree after top dead center). For 0% hydrogen induction, hydrogen and temperature rise were captured showing enhanced
premixed combustion of the first stage did not take place as there combustion but as discussed, further increase of premixed
was no premixed hydrogen charge for 0%. For 1% H2 induction, the hydrogen was resulted in rapid HRR, temperature and pressure rise
amount of premixed hydrogen remained unchanged and no before TDC (Fig. 4) which is not ideal due to generating negative
noticeable hydrogen oxidation was observed. On the other hand, work.
hydrogen started to oxidize immediately after the presence of auto- As discussed hydrogen concentration had an increasing trend
ignited diesel fuel for 3%, 5% and 7% H2 cases and by increasing around 15 CAD ATDC. This is due to generated hydrogen molecules
hydrogen induction this trend was more pronounced where for 7% through application of semi-detailed chemical kinetics mechanism.
H2, all the premixed hydrogen was burnt at the first stage of Hydrogen and oxygen contours are presented in Fig. 6 to provide
Fig. 6. H2 and O2 contours [mass fraction] for 7% H2 induction at 3, 2, 1, 5 and 10 CAD ATDC.
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8 A. Maghbouli et al. / Energy xxx (2014) 1e12
their temporal concentration data for 7% hydrogen induction case. to further refine the observations to allocate the knocking loca-
It illustrates that at 2 CAD ATDC, hydrogen consumption was tion(s) inside the combustion chamber and its onset CAD by using
initiated and oxygen was also decreased at high reactivity regions local knock identification criteria rather than mean in-cylinder
simultaneously. Later hydrogen underwent a volumetric HCCI like values.
combustion which was identified as knock and at the same crank
angle noticeable reduction in the oxygen amount was observed. 4.2. Local in-cylinder results
After initiation of the diesel fuel injection followed by spray break
up and evaporation, the heavy hydrocarbon specie is decomposed 4.2.1. Regional pressure rise rate
to form lighter chemical species such as hydrogen through number It was discussed before that knocking combustion can be
of elementary reactions. Because of this, hydrogen contours show identified from very rapid and intense rises in PRR (pressure rise
high concentration on diesel spray path, and increases as chemical rate) and HRR values. Fig. 7 depicts regional, R1-10, PRR curves for
kinetics mechanism proceeds to generate more hydrogen. Oxygen 0%, 1%, 3%, 5% and 7% hydrogen induction cases. It can be seen PRR
is consumed due to combination with the heavy hydrocarbons and curves in all cases have two sharp peaks around TDC and 15 CAD
formation of many lighter chemical species and exothermic re- ATDC, and by increasing H2 induction first peak is getting stronger.
actions. This is why in high local temperature regions of the diesel This is mainly due to availability of rich H2-air mixtures at higher
combustion; oxygen amount is noticeably reduced in the contours hydrogen induction cases and more strengthened HCCI type com-
of 5 and 10 CAD ATDC. Rapid consumption of hydrogen at 2 CAD bustion, generating rapid and high PRR curves. For both H2 in-
ATDC can be considered as engine knock but the aim of this study is duction cases of 1% and 3%, maximum regional PRR is less than 2
Fig. 7. Regional PRR for 0%, 1%, 3%, 5% and 7% of hydrogen induction cases.
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A. Maghbouli et al. / Energy xxx (2014) 1e12 9
[bar/CAD] and this ensures knock free combustion as it is generally illustrates the values of total and regional HRR for base and
accepted that knock in compression ignition engines will occur for hydrogen induction cases. Introduced regions in the 3D CFD
PRR more than 8 [bar/CAD] [41]. However, cases with 5% and 7% computational domain indwell small volumes (9 mm3); hence their
hydrogen induction show higher PRR peaks of 8 [bar/CAD] and 16.8 corresponding values of HRR are considerably less than total in-
[bar/CAD] at TDC and 2 CAD ATDC, respectively. It can be cylinder HRR value. It is obvious from the diagrams there are
concluded at this full engine load and low speed further increasing notably high peaks and rapid rises in HRR curves in local regions for
hydrogen from 5% induction in intake manifold will result in the knocking cases of 5% and 7% H2 induction compared to other
knocking combustion. Nonetheless, regional pressure and PRR normal combustion cases. For the knocking cases, at TDC for 5% H2
cannot provide needed data to allocate the knocking location(s) and 2 CAD ATDC for 7% H2, large number of local regions were
within the combustion chamber. Regional HRR and regional experienced sharp HRR rises and among them, R1 to R5 show
chemical species data in the next sections will be used to see which higher peaks at the mentioned knocking crank angles. It can be
geometrical locations of the combustion chamber are more prone concluded that due to compression heating, H2 underwent very fast
to knock. auto-ignition and knock mostly appeared at the middle of com-
bustion chamber (R1 to R5) and slightly above the piston crown (R9
4.2.2. Regional heat release rate and R10). An evidence for that can be found in temperature con-
HRR analysis is a very useful tool to distinguish knocking com- tours of Fig. 9. In this figure, temperature contours of no-knock
bustion as knock is directly related to molecular break down, for- condition (0% H2 induction) were compared to the heavy knock-
mation of pool of radicals and exothermic chemical reactions. ing condition (7% H2 induction) at six engine crank angles. At 4
Despite the fact that onset of knock can be captured by sharp rises CAD ATDC, it can be seen that temperature contours for 0% H2 and
in HRR diagrams, mean in-cylinder HRR cannot be used to find the 7% H2 were almost the same at the early stage of combustion. For 0%
location of knock occurrence inside the combustion chamber. Fig. 8 H2 induction, by further increasing the crank angle, there was no
Fig. 8. Regional HRR for 0%, 1%, 3%, 5% and 7% of hydrogen induction cases.
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significant change in temperature contours till 4 CAD ATDC, after case, leading to extension of very high temperature (2500 K)
this crank angle combustion is initiated due to evaporation and regions.
auto-ignition of the diesel fuel. On the other hand, temperature
contours in 7% H2 case keep increasing in specific locations. More 4.2.3. Regional chemical species concentration
vividly at 2 CAD ATDC high temperature cores can be seen and Chemical species concentration history such H2 and HO2 con-
marked with arrows. These cores were formed mainly in central centration can provide useful information to identify a knocking
parts of the piston bowl and above the piston crown, whereas lo- cycle. For instance, local values of gaseous fuel and its burning rate
cations near the cylinder walls were not showing the same trend together with formation of free radicals can be considered as the
due to higher heat transfer to the cold walls. It can also be seen that evidences of knock occurrence within the combustion chamber.
HCCI like combustion took place at 2 CAD ATDC for 7% H2 case, Fig. 10 shows local mole fractions of hydrogen (gaseous fuel) and
resulting in volumetric heat release and temperature rise within HO2 (free radical) and local temperature in R4 and R7 for 0%, 1%, 3%,
the whole combustion chamber. Temperature distribution of both 5% and 7% H2 induction cases. As discussed in local HRR section,
cases at 4 and 10 CAD ATDC were similar, however, 7% H2 case has regions at the middle of combustion chamber and above the piston
higher values. This is due to combustion of hydrogen and diesel was crown in the hydrogen assisted diesel engine under study were
then burning in higher ambient temperature comparing to 0% H2 more prone to knock than regions near the cylinder walls. In order
Fig. 9. Comparison of temperature contours [K] for 0% and 7% hydrogen induction cases at 4, 3, 2, 1, 4 and 10 CAD ATDC.
Please cite this article in press as: Maghbouli A, et al., Modeling knocking combustion in hydrogen assisted compression ignition diesel engines,
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to compare local properties of these high and low reactivity re- 5. Conclusions
gions, R4 and R7 were selected. It can be seen that hydrogen was
burnt faster in R4 than R7 in all H2 induction cases and burning rate Comprehensive 3D CFD-chemical kinetics simulations were
was elevated with increasing in the amount of hydrogen induction. performed by developing a predictive model to study the knock
This shows that richer hydrogeneair mixture promotes the possi- phenomenon within a hydrogen assisted compression ignition
bility and strength of engine knock. Free radicals have direct effect diesel engine. Semi-detailed chemical kinetics mechanisms were
on oxidation of the fuel species and accelerating exothermic re- selected and applied for a low speed and full load engine case
actions and subsequently heat release. Mole fraction history of HO2 where the possibility of knock due to longer cycle time and turbo-
as a free radical was plotted in Fig. 10. It shows high production/ charged condition was high. Thermal and chemical properties of
consumption rate of HO2 for high reactivity region of R4 comparing the different combustion chamber locations were taken into spe-
to low reactivity region of R7. Moreover, rapid consumption of HO2 cific attention. After discussing the model development, numerical
was coincided with local hydrogen burning rate and temperature calculations and their results, the main conclusions can be drawn as
rise. R4 curves show double stage temperature rise, whereas for all below:
R7 temperature curves such a trend was not observed. It should be
noted that for R4 first temperature rise in 5% and 7% H2 induction 1. Hydrogen induction up to 3% of the intake charge volume
cases is because of knock occurrence, and the second is due to enhanced the diesel engine operation but for 5% and 7%
diesel auto-ignition and combustion. hydrogen induction cases sharp PRR were resulted before top
Fig. 10. H2 and HO2 mole fractions and temperature [K] history of R4 and R7 for 0%, 1%, 3%, 5% and 7% H2 induction cases.
Please cite this article in press as: Maghbouli A, et al., Modeling knocking combustion in hydrogen assisted compression ignition diesel engines,
Energy (2014), http://dx.doi.org/10.1016/j.energy.2014.08.074
12 A. Maghbouli et al. / Energy xxx (2014) 1e12
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Please cite this article in press as: Maghbouli A, et al., Modeling knocking combustion in hydrogen assisted compression ignition diesel engines,
Energy (2014), http://dx.doi.org/10.1016/j.energy.2014.08.074