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Energy xxx (2014) 1e12

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Modeling knocking combustion in hydrogen assisted compression

ignition diesel engines
Amin Maghbouli a, Wenming Yang a, *, Hui An a, Sina Shafee b, Jing Li a,
Samira Mohammadi c
Department of Mechanical Engineering, Faculty of Engineering, National University of Singapore, Singapore
Department of Mechanical Engineering, Faculty of Natural and Applied Sciences, Middle East Technical University, Ankara, Turkey
Department of Chemical Engineering, Amirkabir University of Technology, Tehran, Iran

a r t i c l e i n f o a b s t r a c t

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.
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.

1. Introduction high intake temperature and high compression ratio combined

with high engine load may cause engine experiencing abnormal
Gigantic air pollution dilemmas, daily increasing energy de- combustion declared as engine knock. If gaseous fuel is used in the
mand and fast depletion of conventional fuels requires urgent diesel engines, increasing its amount strengthens the possibility of
introduction of alternative fuels with nearly zero environmental engine knock, thereby reducing output power. This is potentially a
impact. In this regard, transportation and internal combustion limiting factor on engine downsizing and hinders engine manu-
engines are the main consumers of the fossil fuels. Although facturers from achieving higher indicated power. Gaseous fuels
various studies on alternative power generation units and tech- such as hydrogen, CNG (compressed natural gas), biogas, producer
nologies such as fuel-cells and hybrid-automobiles are carrying out gas and etc. can be used in compression ignition engines lowering
worldwide, they do not seem to completely take the role of internal diesel fuel consumption and emissions due to lower carbon to
combustion engines in the near future. Therefore, a considerable hydrogen ratio in their molecular structures. Among mentioned
deal of research is concentrated on optimization of conventional gaseous fuels, hydrogen holds a noticeable advantage for internal
engines and introduction of alternative fuels to meet increasing combustion engines due to its renewable nature and zero carbon
power and low emissions demand. Compression ignition engines based emissions. Hydrogen has a wide flammability range which
operating by gaseous fuels exhibit higher power density and lower enables hydrogen engines/hydrogen assisted engines to ignite un-
specific emissions compared to dedicated diesel engines; however, der lean operating mixtures; however, this type of engines are
more prone to the engine knock [1]. Hot exhaust gases from pre-
vious cycle and glowing combustion products can act as an ignition
* Corresponding author. Tel.: þ65 65166481. source and cause early auto-ignition of premixed hydrogen-air
E-mail address: (W. Yang). mixtures before the flame arrival [2]. Saravanan et al.
0360-5442/© 2014 Elsevier Ltd. All rights reserved.

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2 A. Maghbouli et al. / Energy xxx (2014) 1e12

pressure and temperature values and it was concluded that

Nomenclature knocking operation with hydrogen is wider than those encountered
with other gaseous fuels. An et al. numerically investigated effects
of hydrogen induction in a compression ignition diesel engine [9].
Abbreviations They used KIVA4 coupled with semi-detailed chemical kinetics to
ATDC after top dead center simulate diesel engine and validated their model for extensive
CAD crank angle degree engine load and speed. They have also added extensive hydrogen
CFD computational fluid dynamics oxidation chemistry into n-heptane/toluene mechanism to enable
CO carbon monoxide simulation of hydrogen assisted diesel combustion. Results showed
CO2 carbon dioxide that induction of small amount of hydrogen significantly enhanced
DI direct injection diesel engine operation under low load conditions. They also
EGR exhaust gas recirculation concluded that further addition of hydrogen would increase pre-
EVO exhaust valve open mixed HRR (heat release rate) especially at lower engine speeds
HCCI homogeneous charge compression ignition due to relatively longer cycle time which promotes the possibility of
HRR heat release rate engine knock.
IVC inlet valve closure As discussed, despite many experimental researches on
LPG liquefied petroleum gas hydrogen assisted diesel engine under knocking conditions
NOx nitrogen oxides [10e13], there is a lack of extensive numerical study and compre-
UHC unburnt hydrocarbons hensive knock model to predict onset and strength of knock.
PRR pressure rise rate Furthermore, most of the earlier numerical engine knock studies
SI spark ignition were performed by the use of thermodynamic models along with
SOI start of injection the assumption of uniform temperature, pressure and chemical
species distribution inside the considered zones. Therefore, key
parameters such as: chemical interaction of the diesel fuel, local
experimentally investigated effects of hydrogen port fuel injection rate of pressure rise, local temperature, local HRR and local
in DI (direct injection) diesel engine [3]. They concluded the brake chemical species concentrations and their effects on knocking
thermal efficiency can be increased by hydrogen induction; how- behavior were neglected. Use of mean temperature, pressure and
ever, further hydrogen addition resulted in knocking combustion. HRR values in identification of the knocking combustion is not an
They also achieved simultaneous reduction in NOx (nitrogen ox- appropriate tool and only very strong knock can be captured by
ides) and smoke emission and knock free combustion with proper using these simplified models. The present work aims to accurately
adjustment in injection timing and duration. Lata et al. studied model and demonstrate knocking combustion by developing a 3D
dual-fuel operation of a multi cylinder turbocharged diesel engine CFD (computational fluid dynamics) -Chemistry model. This has
with hydrogen and LPG (liquefied petroleum gas) by conducting been done by taking into account the effects of fluid flow and
extensive experiments [4]. They reported an enhanced brake chemical kinetics simultaneously, not only for in-cylinder mean
thermal efficiency at the high engine load condition by hydrogen values of pressure, temperature and HRR, but also for local regions
and LPG induction and reduced UHC (unburnt hydrocarbons), NOx where knock is likely to occur. As at lower speeds engine is more
and soot emissions. On the other hand, strong knock was observed prone to knock due to longer cycle time [14], this study focuses for
by increasing hydrogen/LPG amount at higher engine loads. Szwaja knock modeling at low engine speeds.
and Grab-Rogalinski also experimentally investigated pure
hydrogen combustion under HCCI (homogeneous charge 2. Multi-dimensional engine modeling
compression ignition) conditions and hydrogen-diesel co-com-
bustion in a compression ignition engine [5]. It was concluded that 2.1. 3D-CFD modeling tool
hydrogen-air stoichiometric mixture under the HCCI mode gener-
ated a very high engine knock, whereas for hydrogen-diesel co- Combustion process and knock phenomenon are three-
combustion, knock was observed when the hydrogen energy frac- dimensional events which rely on numerous physical and chemi-
tion was exceeded 16% of the whole dieselehydrogen mixture en- cal aspects [15]. This requires utilization of a multi-dimensional
ergy. Akansu et al. [6] extensively studied effect of natural gas and CFD coupled with detailed chemical kinetics to accurately ac-
hydrogen mixtures in spark ignition internal combustion engines count for the effects of fluid flow, spray combustion and detailed
and also provided costs of using different mixture. In their study it fuel oxidation and auto-ignition chemistry. In this study, fluid flow
was concluded that UHC, CO2 (carbon dioxide) and CO (carbon simulation was carried out using the latest LANL (Los Alamos Na-
monoxide) emissions were decreased with increasing hydrogen tional Laboratory) CFD code [16], KIVA4, with improved turbulence
induction, whereas NOx tended to increase and there was a need to and spray/wall interaction models. The combustion calculations in
apply EGR (exhaust gas recirculation) to reduce NOx emission level. the original KIVA4 code are based on a global reaction for fuel
Moreover, natural gas had shown knock free combustion and this oxidation chemistry, and it involves only 12 active chemical species
characteristic was not varied much by addition of small amount of [16]. The assumption of single-step global reaction ignores essential
hydrogen. Karim et al. experimentally studied various methane/ features of the combustion and auto-ignition of hydrocarbon fuels
hydrogen proportions with different equivalence ratios [7]. They so called “double-stage ignition”. Fuels with tendency of exhibiting
reported large number of data for flame speed, power output, double-stage ignition, are more prone to knock as the first stage
ignition delay, combustion duration, peak pressure and knocking ignition happens at relatively low temperature, but provides free
regions and concluded addition of small amount of hydrogen can radicals and enthalpy for the initiation of the main ignition stage.
noticeably enhance engine performance. Liu and Karim used two- The phenomenon is completely ignored by global single step
zone thermodynamic model to investigate auto-ignition and mechanisms. Obviously, combustion model has a key role in reli-
knock in a diesel-hydrogen dual-fuel engine [8]. Diesel pilot-fuel able and accurate predictions of the global engine performance
chemistry was neglected and its combustion was considered as data such as: in-cylinder pressure, HRR and emissions. Hence, in
an ignition source. Knock was identified through very high cylinder this work the gas phase kinetics library of CHEMKIN-II [17] was

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A. Maghbouli et al. / Energy xxx (2014) 1e12 3

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.

Engine aspiration Turbo-charged

Engine cycle Diesel e 4 Stroke
Number of cylinders 4 e Inline
Injector orifices 6 - Centric
Fuel injection system Common rail, Denso
Bore * stroke 92 * 93.8 [mm]
Displacement volume 2.494 [lit]
Compression ratio 18.5: 1
Max. output power 75 [kW] @ 3600 [rpm]
Fig. 1. Toyota 2KD-FTV 60 sector mesh (at TDC) used in 3D-CFD simulations and its
Max. output torque 260 [N.m] @ 1600 [rpm]
considered walls and periodic faces.

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4 A. Maghbouli et al. / Energy xxx (2014) 1e12

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).

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A. Maghbouli et al. / Energy xxx (2014) 1e12 5

Table 2 experimental data was achieved, Fig. 3 is a comparison between

Initial and boundary conditions as simulation input parameters. experimental results and simulation results for in-cylinder pressure
Engine speed [rpm] 1200 and HRR. As it can be seen, both peak pressure and HRR locations
Velocity boundary conditions Law-of-the-wall and magnitudes were well predicted by applying comprehensive
Engine Load 100% e Turbo-charged multi-component fuel evaporation and combustion models.
Pressure at IVC [bar] 1.27
4. Results and discussion
Temperature at IVC [K] 374
Cylinder wall temperature [K] 525
Piston head temperature [K] 550 4.1. Mean in-cylinder results
Heat Transfer model on walls Han and Reitz
Initial charge Air þ 5% EGR [Vol] After validating the numerical model, hydrogen induction sim-
EGR species N2, O2. CO2, H2O
Diesel mass [gr/cycle] 0.035
ulations were conducted. For the experimental case with specifi-
Air mass [gr/cycle] 0.7 cations as indicated in Table 2, 1%, 3%, 5% and 7% hydrogen
Total equivalence ratio 1.33

local regions in a hydrogen assisted diesel engine. Local values for

pressure, temperature, HRR and specific chemical species concen-
tration were used in order to identify knocking combustion. Exact
locations and dimensions of these regions were given in Fig. 2. R1 to
R5 were considered to be in piston bowl, R6 to R8 near cylinder
walls and R9 and R10 on top of the piston crown. For more infor-
mation regarding to selection of local regions see Ref. [40].

3.4. Model validation

It has been discussed that the chemical kinetics mechanism in

this study was a combination of semi-detailed n-heptane, toluene
and hydrogen mechanisms for simulation of a hydrogen assisted
diesel engine. In order to ensure this combined mechanism was
appropriate for combustion calculations in the compression igni-
tion engine environment, pure diesel simulations were carried out.
Extensive model validation for pure diesel condition can be found
in the authors' published paper [9] for engine loads of 10%, 50% and
100% and speeds of 1600, 2400 and 3200 rpm. This ensures valid
predictions for chemical species production/destruction rates
calculated by the applied chemical kinetics mechanism. Engine
operating conditions, initial and boundary conditions which have
been used as input parameters in numerical calculations were
given in Table 2. The reason for selecting full engine load and low
engine speed was because engine was more turbocharged at higher
loads and had longer cycle time at lower speeds, both increase
knocking combustion possibility. Closed cycle simulation for this
particular case was performed and good agreement with

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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Table 3 illustrates inecylinder mean pressure, temperature and HRR for

Ignition delay, start of combustion and peak HRR for 0%, 1%, 3%, 5% and 7% of hydrogen induction percentages and Table 3 shows ignition delay,
hydrogen induction cases.
start of combustion and maximum total HRR for different hydrogen
Hydrogen induction in volume 0% 1% 3% 5% 7% induction cases. It can be seen by increasing hydrogen induction;
in intake air maximum pressure and temperature were tangibly elevated. This
Ignition delay [CAD] 6 5 4 1 1
Start of Combustion [CAD ATDC] 1 0 1 4 4
trend is very noticeable for 5% and 7% hydrogen inductions where
Maximum total HRR [J/CAD] 71 79 65 93 197 unwanted pressure rise is captured by the model before TDC which
will result in a reduced indicated output power. Earlier and sharper
temperature rise were predicted for higher hydrogen percentages
induction in volume in intake air was considered. It should be noted showing more active combustion by increasing hydrogen induc-
that the amount of injected diesel fuel was kept constant for all the tion. Total HRR curves show that by increasing hydrogen amount in
simulations. Predefined local regions (R1 to R10) were used to re- the intake manifold hydrogen tends to ignite faster and generate
cord local temperature, pressure, HRR and chemical species con- very high peaks and possibility of knock before TDC for 5% and 7%
centration changes for 0% (base), 1%, 3%, 5% and 7% hydrogen hydrogen induction cases. More detailed understanding can be
induction through application of the semi-detailed chemical ki- resulted by paying attention to the diesel (lumped value for n-
netics mechanism incorporated with 3D-CFD calculations. Fig. 4 heptane and toluene) and hydrogen fuels oxidation histories with

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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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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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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[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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10 A. Maghbouli et al. / Energy xxx (2014) 1e12

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.

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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.

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12 A. Maghbouli et al. / Energy xxx (2014) 1e12

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