Paper Code: F02V102

HYDROGEN FUELED ENGINE – PROPERTIES OF WORKING CYCLE AND

EMISSION POTENTIALS
Polášek, Miloš*
Macek, Jan
Takáts, Michal
Josef Božek Research Center, Czech Technical University in Prague, Czech Republic

KEYWORDS
hydrogen combustion, NOx formation, simulation, computational fluid dynamics, experiments

ABSTRACT
The paper deals with the application of advanced numerical methods to modeling of hydrogen fueled engines. A
sensitivity study of the influence of main engine parameters on NOx formation has been performed using the GT-Power
code. A general CFD algorithm based on the previously published Advanced Multizone Eulerian Model has been
adapted to detailed simulation of in-cylinder phenomena of the hydrogen engine. Semi-empirical combustion model
breaking connection between chemistry and turbulence has been proposed. Procedure of the model parameter
identification according to experimental data has been verified. Combination of the model with complex description of
chemical kinetics of both fast reactions and slow ones is shown. Possibilities of the chemical kinetics application to the
semi-empirical model parameter estimation are discussed.

INTRODUCTION
As reserves of fossil fuels have decreased, alternative fuels as well as alternative power sources have become more and
more important. It is necessary to find such fuel or power source, which is able to meet all current and future
requirements concerning friendliness to the environment and reasonable overall net efficiency of energy transformation.
Recently, a lot of work has been done on development of fuel cells (FC). The fuel cells represent an alternative power
source using hydrogen as the primary source of energy. Unfortunately, the time when the fuel cells will be fully
prepared and competitive with current internal combustion (IC) engines seems to be rather far-off. Moreover, specific
energy referenced to weight (or volume) and costs are still inconvenient compared to those of IC engines. Therefore, it
is necessary to fill the gap until they are widely applicable and to accelerate infrastructure building in the meantime.

The fueling of classical IC engines with hydrogen represents the other possibility of hydrogen utilization as the
alternative renewable fuel. It is a very convenient fuel for reciprocating engines, which is able to fulfill all future
requirements concerning emission formation and engine efficiency. It has strong advantages since it can be used in the
classical IC engine without considerable change in the basic design concept. Nevertheless, it seems that the hydrogen
engine should be completely re-designed concerning fuel/air mixing, combustion, exhaust gas aftertreatment and
turbo/super charging if the potentials are to be fully utilized. The problems of fuel storage and availability, i.e.
necessary infrastructure, are not discussed in the paper. The change of fuel via ICE ® hydrogen ICE ® hydrogen FC
seems to be competitive to the currently used ICE ® reformer methanol/gasoline FC ® hydrogen FC. In the latter
pattern many advantages of FC, namely high efficiency and no CO2 emission, are lost due to the reforming of
significant carbon content fuels such as methanol or hydrocarbons with unused chemical energy of carbon oxidation.

PROBLEM DESCRIPTION
The main topic of the work is the general simulation of thermodynamic cycle of a hydrogen engine and detailed
description of in-cylinder phenomena. Concerning the hydrogen engine simulation, uniqueness of the hydrogen fuel has
to be taken into consideration. Hydrogen has a broad limit of flammability. The high molecular diffusivity causes the
extremely lean hydrogen mixture to be flammable and hydrogen combustion to be fast enough to achieve reasonable
engine efficiency. The possibility of the extremely lean mixture use represents a strong advantage from the point of
view of NOx formation because of low in-cylinder temperature preventing from thermal NOx formation. The high
hydrogen molecule mobility means that molecular diffusion can not be neglected since it has comparable influence on
combustion and flame front propagation velocity as turbulent transport phenomena. It brings about high demands on the
formulation of simulation models.

The influence of the main engine parameters, i.e. air excess, spark timing, etc., on engine efficiency and NOx formation
has been investigated using a 0-D model. In the case of the hydrogen engine, combustion products are composed of a
high amount of water vapor, oxygen if lean operation is assumed and nitrogen oxides. This is the reason why strong
emphasis has been put on the simulation capability of engine emission characteristics in the model. In general, 0-D
models are not capable of detailed modeling of in-cylinder phenomena such as the influence of interaction of velocity
field and concentration field on combustion. Nevertheless, those models provide the comprehensive and efficient tool
which is well suited in general engine simulations focused on full-engine simulations, extrapolation of results to other
cases of interest, etc.

A general CFD code has been proposed to detailed simulation of in-cylinder phenomena of the hydrogen engine. The
CFD methods are capable of providing detailed information on concentration, temperature and velocity field in the
cylinder but they are very demanding as regards physical sub-model formulation and numerical solution. It is necessary
to use quite a wide model considering not only flow phenomena but also turbulent transport phenomena. In the case of
the hydrogen fueled engine simulation, the multidimensional algorithm has to be able to properly capture fast
combustion including effect of turbulence.

Most numerical experiments have been performed on 1-cylinder experimental engine with the variable compression
ratio. This engine has been redesigned for operating with hydrogen fuel. Hydrogen is injected directly into the cylinder.
Base engine parameters are shown in table 1. Integral parameters of the engine operating prevailingly with extremely
lean mixture and in-cylinder pressure have been measured – [1]. All experiments have been done at the Technical
University of Liberec.
bore 82.5 mm
stroke 114.3 mm
compression ratio 10
engine speed 910 r.p.m.
aspiration natural
direct injection,
mixture formation
electromagnetic valve
Table 1: Main parameters of the investigated engine

AIMS OF THE WORK

The aims of the work presented can be summarized as follows:
· modeling of the influence of the main engine parameters on NOx formation and engine efficiency
· finding compromise between engine efficiency, specific power and NOx formation
· formulation of simplified combustion model to be employed inside the CFD simulation
· formulation of a methodology of the model parameter identification using experimental data
· involvement of chemical kinetics and its application to hydrogen combustion
· verification of numerical procedures with respect to stiff chemistry involvement
· verification of possibility to use the chemistry to the simplified model parameter correction

THEORETICAL BACKGROUND
Two models of a different level have been used to simulation of phenomena connected to the hydrogen fuel use. The
GT-Power code – [2] - has been employed as the very efficient tool for performing detailed analysis of the influence of
main engine parameters on working cycle. The CFD algorithm based on the AMEM – [3] - has been used to detailed
modeling of in-cylinder phenomena including influence of flow, temperature and concentration field. The main stress
has been put on the capability of modeling of NOx formation.

The most crucial points of the hydrogen engine simulations are the modeling of combustion and correct treatment of
mixture properties. The combustion model parameters have been chosen according to the experimentally obtained rate-
of-heat-release – [1]. Dealing with hydrogen combustion in general, it is necessary to take into account the high amount
of water vapor in combustion products, i.e., exhaust gases, which calls for the involvement of a real gas model into the
algorithms. Nevertheless, perfect gas state equation in combination with temperature dependent heat capacities has been
used in both numerical simulations and indicator diagram analysis. The same assumption used somewhat compensates
the error caused by the real gas properties neglecting. However, the CFD algorithm is fully prepared for the
involvement of the real gas state equation.

Modeling of influence of main engine parameters

The GT-Power code has been used to modeling of the 1-cylinder hydrogen fueled engine in order to simulate the
experimental setup so that the model parameters can be corrected according to experimental data. It is important from
the point of view of model use to the extrapolation to other cases of interests and, mainly, the model application to full-
cylinder engines. The GT-Power code represents typical 0-D code, which is commonly used to engine simulation, but it
combines the 0-D approach to in-cylinder phenomena modeling with 1-D model of pipes. It enables us to formulate the
engine layout in a very comprehensive manner.
The combustion has been modeled using a standard way applying Wiebe’s law to a description of rate-of-heat-release.
As has been already stated, parameters of the combustion model have been chosen according to the experimentally
obtained rate-of-heat-release patterns. The attention has been paid mainly on correct modeling of the combustion
duration because only simple Wiebe’s law has been used to model rate-of-heat-release as no significant after-burning is
observed. The NOx formation has been modeled using the extended Zeldovich reaction mechanism. The experimental
engine is equipped with the direct fuel injection but only operation regimes with lean homogenous mixture have been
considered up to now. Considering the stratified charge combustion, it is possible to perform only rough check of NOx
formation using adjustment of the combustion model parameters.

Detailed modeling of in-cylinder phenomena

The Advanced Multizone Eulerian Model (AMEM) – has been used as the basis for detailed modeling of in-cylinder
phenomena. The AMEM represents the general method of computational fluid dynamics. The model has been
formulated with respect to simulation of specific phenomena in a cylinder of a combustion engine. It is based on the
integral form of the general budgeting equation taking into account moving boundaries of a computed domain. The
equation yields:

d r - r ).nr ) dA + ( rj × nr ) dA +
s r dV = - ò s r (( w
ò
dt V j
F wG ò s Pf , j - Df , j (1)
A j =¶V j Aj

F = ò s r dV (2)
Vj

The equation (1) is written for arbitrary bulk quantity F. The moving boundaries are respected inside (1) by term
defining convective flux in which relative velocity on a domain interface appears. In this term, wF denotes fluid
(material) velocity and wG denotes grid velocity, i.e. velocity of the moving boundary. The equation (1) creates the
basis for a formulation of laws of conservation because bulk quantity F denotes mass of specie, energy, etc. The eq. (1)
involves diffusion fluxes js and both dissipation and production terms P, D.

The model uses an approach of finite volumes. It means that computational domain is divided into sub-volumes and all
quantities are solved locally. The specific budgeting equations are deduced from (1) since the integral form of (1)
matches the finite volume approach. The system of laws of conservation is not sufficient for solution and the algorithm
is amended for closure formulae and for additional sub-models for simulation of combustion, heat transfer via cooled
walls, etc. The model is not described here in detail. For a more detailed description see [3], [4]. Only the description of
combustion sub-model and way of chemical kinetics involvement are done below.

Two-parameter model of turbulent hydrogen flame

A semi-empirical model similar to the PDF one has been used as the basis for simulation of the turbulent premixed
flame. The combustion model assumes local amount of unburned fuel in every finite volume as the main reaction
variable. The model breaks connection between stiff chemistry and turbulence. It seems to be very important feature
considering strong uncertainties due to the choice of the turbulence model parameters which significantly affect
combustion. In spite of the fact that the model does not need local turbulence parameters, it is able to treat turbulent
flame correctly. The reason for this is that the parameters of the semi-empirical model are chosen according to
experimental measurements done on real-world engines so that it involves correctly the influence of turbulence on
combustion.
w fl The first parameter of the model characterizes
Dyfl flame front velocity propagation. In fact, the
knowledge of the flame front velocity propagation
is not the correct parameter for combustion
a modeling because the instantaneous flame front
burned position including a flame front wrinkling is
dQ needed. Nevertheless, it seems difficult to
reaction zone unburned da formulate such a comprehensive model and,
therefore, the flame front is assumed to be
wfl hemispherical. The second parameter of the
a combustion model defines local burning time. The
local burning time has influence on the width of
Fig. 1: Turbulent flame scheme. the reaction zone – see fig. 1.
The flame front propagation velocity is chosen according to the experimentally obtained rate-of-heat-release patterns.
Assuming constant net heating value of the fuel, it is easy to determine amount of burnt mixture as a function of time,
i.e., crank angle. If homogeneous state in the cylinder during combustion is further assumed, i.e., only one zone model
is employed, the volume of the burned mixture is defined by simple formula:

mmixture,0
Vburned = × x, Vburned = x × Vcyl (3)
r cyl

In this formula, mass of burned mixture is defined using Wiebe’s law and initial mass of mixture in the cylinder. Hence,
the mass of unburned mixture is defined by product of x and mmixture,0. Vcyl and rcyl mean instantaneous cylinder volume
and cylinder charge density. In presented computations, the shape of the flame front is assumed to be hemispherical so
that the burned mixture volume is Vburned=f(r3), where r denotes radius of the flame front. The velocity of flame front
can be written in simple form:

dr 1 dVburned dVburned dV dx
= (6 × n ) 2 , = x × cyl + Vcyl × (4)
dt 3r da da da da

where formula da=6.n.dt is employed in (4). The equation (4) is valid only at the first stage of combustion until flame
reaches the piston, at later stages more complicated geometry has to be taken into account. The presented procedure
describes the simplest way of the flame front propagation velocity identification. It is applicable provided that either the
rate of oxidized reactants, i.e., fuel, is known or the fuel heating value is assumed to be constant. Practically, the rate-of-
heat-release patterns are known only and it is necessary to correct heat released during combustion to instantaneous in-
cylinder temperature. It calls for the employment of a 0-D code being able to simulate the high-pressure part of the
engine cycle. In fact, the procedure is somewhat inverse to the indicator diagram analysis.

The described procedure enables us to estimate one of the combustion model parameters only. The second one remains
unclear because it requires more detailed experimental data and a more sophisticated model of turbulent flame. As has
already been stated, the second parameter defines local combustion time. In fact, the parameter defines the width of the
reaction zone Dyfl – see scheme in fig. 1. The time dependency of the reaction zone width has to be taken into account
for solution of the rate-of-heat-release.

dQcomb d d
ò r × H u × d (A fl × Dy fl )
dt V fl =òf ( t )
= r × H u × dV fl = (5)
dt dt V fl = f ( t )

The local burning time can be solved employing (5) but information concerning the reaction zone width achieved, e.g.,
by means of measurements on transparent engine is needed. It is possible to improve the whole procedure using the
flame front velocity measured by the means of ionization probe, etc. In presented simulations, the local burning time,
respectively local burning angle, has been chosen so that “smooth enough” solution is obtained on a relatively coarse
mesh because of lack of pertinent experimental data. Computations show good qualitative agreement of obtained flame
front velocity, i.e., observed velocity, with published data – [5]. The observed velocity is going down towards the end of
combustion. The burning velocity should be slightly increasing but it is kept constant since the lack of experimental
data. Nevertheless, the general rules concerning the second model parameter determination are being prepared on the
basis of the chemistry modeling and published results for hydrocarbon fuels. Unfortunately, the unique features
connected with the hydrogen fuel utilize do not permit direct use of the models based on hydrocarbon combustion
simulations. The possibility of the use of the detailed chemistry solution to the model parameter identification is
discussed further.

The simplified combustion model uses two-parameters but it is obvious that one more definition still remains open. To
close the model, it is necessary to define local rate-of-progress-variable for solution of the local rate-of-heat-release in a
finite volume which is affected by flame. The local burning rate has to respect time history of combustion and mixture
transport through the finite volume interface. In the presented work, the local burning rate has been solved using a
function similar to the Wiebe’s one. However, corrections according to amount of combustion products in a finite
volume, e.g., carbon dioxide, water vapor, may be taken into account if the time history is treated properly. It means
that combustion products can be used as the marker to what extent combustion has been completed in any particular
time and as the rough scale of radicals concentration. The model does not require any other transported quantity, such as
quantity characterizing local cumulative ignition delay time, since the instantaneous flame front position is fully defined
and flame development is not directly modeled.

Formulation of the model based on detailed chemistry description

The chemical kinetics is involved into the algorithm in order to simulate NOx formation. However, full reaction
mechanism describing the hydrogen combustion has been employed to test the algorithm for future possibility of using
the chemical kinetics model as the predictive one being able to solve the flame front propagation. The chemistry is
solved in a standard manner using Arrhenius law. Assuming arbitrary i-th elementary reaction of a reaction mechanism

K K

åuk' ,i c k Û åu k'' ,i c k (i = 1,..., I ) (6)

k =1 k =1

where nk,i is stoichiometric coefficients and ck is the chemical symbol of the k-th specie. The production rate of the k-th
specie can be solved as a summation of rate-progress-variables for all reactions involving k-th specie.

I
dCk
w& k = = åu k ,i qi , (k = 1,..., K ), u k ,i = u k'' ,i - u k' ,i (7)
dt i =1

The rate of progress variable qi is given by the forward and reverse rate of the reaction:

Ei
K K - k f ,i
qi = k f ,i Õ C - k r ,i Õ C
u k' ,i u k'' ,i bi
k k , k f ,i = Ai T e RT
, k r ,i = (8)
k =1 k =1 K

Ck denotes molar concentration of k-th specie, kr,i and kf,i are the reverse and forward constants of i-th reaction, K is the
equilibrium constant. As for numerical procedure used to solution of the chemical production rates, the chemistry is
involved into the AMEM in an automated way using the CHEMKIN-III solver – [6]. Reactions considered are shown
table 1. The reaction mechanism has been chosen according to [7]. The suitability of the mechanism for the internal
combustion engine simulation has to be further proven.

OH+H2=H+H2O O+OH=O2+H O+H2=OH+H

H+O2(+M)=HO2(+M) H+O2(+N2)=HO2(+N2) H+O2(+H2)=HO2(+H2)
H+O2(+H2O)=HO2(+H2O) OH+HO2=H2O+O2 H+HO2=OH+OH
H+HO2=H2+O2 H+HO2=O+H2O O+HO2=O2+OH
OH+OH=O+H2O H+H+M=H2+M H+H+H2=H2+H2
H+H+H2O=H2+H2O H+OH+M=H2O+M H+O+M=OH+M
O+O+M=O2+M HO2+HO2=H2O2+O2 OH+OH(+M)=H2O2(+M)
H2O2+H=HO2+H2 H2O2+H=OH+H2O H2O2+O=OH+HO2
H2O2+OH=H2O+HO2 O+N2=NO+N N+O2=NO+O
OH+N=NO+H
Table 2: List of reactions considered in the hydrogen combustion simulations.

The chemistry has been used to modeling of NOx formation up to now but the code is fully prepared for solution of the
rate-of-heat-release and flame front velocity propagation using chemical kinetics only. It means that the reaction
mechanism consists of both slow reactions and fast ones. The rate-of-heat-release can be solved using production rates
wk and internal energy including the heat-of-formation of species hk:

K
dQchem 1
dt
=-
mmixture
åh
k =1
k × w& K (9)

The combustion model based on the chemical kinetics brings about high demands not only on the chemistry formulation
but it calls for the involvement of proper modeling of turbulent transport phenomena. It seems to be an even more
problematic issue in the case of the internal combustion engine simulation. In presented simulations, the turbulence
phenomena has been modeled using simple assumption of equal transport of all by turbulence transported quantities. It
means that the Prandtl number and the Schmidt one are assumed to be equal to unity. The dynamic viscosity used inside
the AMEM denotes the effective one and it is chosen being at 2-3 orders of magnitude higher than the molecular
viscosity of air. The way of “turbulence model” involvement does not restrict physical interpretation of the combustion
model since the semi-empirical combustion model involves influence of turbulence on the flame front propagation but it
may lead to misinterpretation regarding transport phenomena solution.

NOx formation simulation

The NOx formation is solved in a standard manner using extended Zeldovich chain mechanism. The mechanism is
employed in order to simulate formation of the thermal NOx.

O + N2 = NO + N
N + O2 = NO + O
OH + N = NO + H

Proper simulation of the thermal NOx formation is important in the case of the hydrogen-fueled engine since a
formation of prompt NOx can be neglected because of the lack of HC radicals – [10].

The main problem connected to the NOx formation modeling arises from the characteristic time of the slow NOx
formation reactions. The slow kinetics requires solving of the stiff and computationally demanding chemistry much
longer time than it is necessary to solve the combustion to be able to predict the NOx concentration in the exhaust.

Code construction
initial conditions The chemical kinetics involvement brings about problems with
+ numerical solution due to significant stiffness of the obtained
boundary conditions
equation set. This is reason why chemical kinetics equations are
integrated independently of the base algorithm using specialized
stiff solver. In this case, LSODE and DVODE procedures are
implemented – [8]. The code is divided into two threads which
combustion model conservation of species
– 13 species solved – are driven by common time driver, i.e., engine crank. The strong
convection and advantage of the chemical kinetics involvement is also
diffusion considered
conservation of species only possibility to correct the rate-of-heat-release to dissociation
– 3 species solved reactions and products of incomplete combustion.
combustion model correction –
dissociation, incomplete

Concerning the numerical integration of the flow phenomena and

combustion

numerical integration the transport phenomena, convective terms are discretized using
conservation of
momentum up-wind or central differences. Therefore, the order of accuracy
in space is of 1st one for the up-wind scheme and 2nd one for the
chemical kinetics
central difference scheme. The diffusion terms are of 2nd order in
conservation of energy space. The order of accuracy in time is given by the numerical
procedure employed. The multi-stage Runge-Kutta method of 2nd
and 4th order in time has been used up to now.
numerical integration –
numerical integration kinetics only
It is necessary to stress that the numerical procedure has quite a
significant impact on the physical interpretation of results,
mainly that of the transport phenomenon solution. It is caused
because of the necessity to add an artificial viscosity into the
time driver numerical algorithm to get stable and non-oscillatory solution.
The effect is important especially in the case of lower order
Fig 3: Scheme of the code construction. schemes. The numerical diffusion may strongly affect the flame
front propagation and the reaction zone width mainly in the case
of detailed chemistry solution because the artificial transport is
often comparable to the turbulent one. The influence of the numerical scheme construction is higher if a coarse mesh is
used.

DISCUSSION OF RESULTS
All simulations have been performed on 1-cylinder engine. The engine parameters have been chosen to simulate the
experiments. The naturally aspirated engine has been considered up to now. As stated above, the experimental engine is
equipped with the direct fuel injection system enabling the stratified charge combustion but the premixed charge
combustion has been assumed in all simulations. This restriction is done due to capabilities of the used combustion
models. However, hydrogen is injected directly into cylinder in both the stratified mixture combustion and premixed
mixture combustion and the only difference is in the injection timing. In the case of the premixed mixture operation, the
fuel is injected during the intake stroke and compression one to assure sufficient mixing time for the nearly
homogeneous mixture formation. This regime is designated as early injection further.
The CFD simulations have considered very simple geometry of the modeled cylinder. The flat piston and cylinder head
have been assumed. The simple geometry has been used in order to eliminate influence of complicated numerics. It
enables easier interpretation and better understanding of results. Nevertheless, the model is not limited to the simple
geometry at all. Despite the simple geometrical setup, the simulations are quite comprehensive because combustion,
heat transfer via cooled walls, heat conduction, diffusion and chemistry have been considered.

Basic results of 0-D simulations are presented in the paper only. These results show the influence of the start of
combustion and air excess on engine parameters. More detailed description of results can be find in [9]. The main
attention is paid to the multidimensional computations in this section. Both models of completely different levels have
been combined and the 0-D simulations have been used to determine initial and boundary conditions of the CFD
algorithm.

Results of the GT-Power simulations

The influence of spark timing, respectively start-of-combustion, is shown in figs. 4, 5 and 6. All simulations have been
performed at constant air excess of 2. Start-of-combustion angle has a very strong impact on NOx formation due to the
decreasing in-cylinder temperatures if retarding spark advance timing – see fig. 4. Figs. 5 and 6 show typical
dependencies of indicated mean effective pressure and indicated specific fuel consumption on the start-of-combustion
angle. These dependencies clearly demonstrate that optimal spark timing is very close to TDC because of fast
combustion, i.e. short combustion duration.

Fig 4: Influence of start of combustion on NOx production. Fig 5: Influence of start of combustion on i.m.e.p. Air
Air excess of 2, compression ratio of 10, 910 r.p.m., excess of 2, compression ratio of 10, 910 r.p.m.,
homogeneous charge combustion. Comparison of homogeneous charge combustion. Comparison of
computed and measured data. computed and measured data.

Fig 6: Influence of start of combustion on i.s.f.c. Air
excess of 2, compression ratio of 10, 910 r.p.m.,
homogeneous charge combustion. Comparison of
computed and measured data.
Fig 7: Influence of air excess on NOx production. Spark
advance of 5 degCA BTDC, compression ratio of 10, 910
r.p.m., homogeneous charge combustion (early injection
timing). Experimental results of stratified mixture
combustion are also plotted (late injection timing).
Comparison of computed and measured data.

The influence of air excess at constant spark timing of 5 deg CA BTDC is shown in figs. 7, 8 and 9. In fig. 7 the
comparison of computed and measured NOx concentration in exhaust gases is presented. Two cases have been
examined experimentally – premixed mixture combustion and stratified mixture one. Only the premixed mixture
combustion has been considered in simulations but, in principle, it is also possible to model the latter one using
corrected rate-of-heat-release patterns inside the GT-Power model. Results show very strong dependence of NOx
formation on air excess. Higher concentrations of NOx for stratified combustion have been observed due to faster
combustion accompanied by higher in-cylinder temperatures. The predicted NOx emissions on a specific scale are
shown in table 2. The specific NOx emissions are referenced to the indicated engine power.

air excess [1] 1.4 1.6 1.8 2

NOx [g.kW-1.h-1] 46.7 11.25 2.02 0.28
Table 3: Specific NOx emissions referenced to indicated engine power

Comparison of computed and measured indicated mean effective pressure is shown in fig. 8. The naturally aspirated
engine has been considered in all simulations. Thus, low indicated mean effective pressure has been achieved
considering lean mixture operation. In fig. 9, the influence of air excess on indicated specific fuel consumption is
presented. A difference between computed and measured data has appeared. The predicted indicated specific fuel
consumption has been optimistic compared to the measured one. It can be corrected by further tuning of model
parameters (heat transfer coefficients, etc.).

Fig 8: Influence of air excess on i.m.e.p. Spark advance of Fig 9: Influence of air excess on i.s.f.c. Spark advance of 5
5 degCA BTDC, compression ratio of 10, 910 r.p.m, degCA BTDC, compression ratio of 10, 910 r.p.m.,
homogeneous charge combustion. Comparison of homogeneous charge combustion. Comparison of
computed and measured data. computed and measured data.

Results of the detailed in-cylinder phenomena modeling

The results of the multidimensional simulations document mainly the state-of-the-art of the model development. In
addition, they clearly demonstrate unique properties of hydrogen which have to be treated not only inside a numerical
model but also in the case of real-word hydrogen fueled engines.

The combustion model parameters has been identified using experimentally obtained combustion duration but the rate-
of-heat-release has been interpolated using the Wiebe’s function. It is not necessary but it keeps the whole procedure
simple and it does not impact the result quality and the stage of the model development.

Fig 10: Rate-of-heat-release pattern. The AMEM Fig 11: In-cylinder pressure pattern and temperature
simulation. pattern. The AMEM simulation.
crank angle of 178 deg. CA
crank angle of 190 deg. CA

crank angle of 180 deg. CA (TDC)

crank angle of 192 deg. CA

crank angle of 182 deg. CA

crank angle of 194 deg. CA

crank angle of 184 deg. CA

crank angle of 196 deg. CA

crank angle of 186 deg. CA

crank angle of 198 deg. CA

crank angle of 188 deg. CA

crank angle of 200 deg. CA

Fig 12: Mass fraction of fuel in cylinder during combustion. Start of combustion at 5 degCA BTDC. Local combustion
angle of 3 degCA.

The obtained rate-of-heat-release pattern is shown in fig. 10. It has been determined for premixed mixture combustion
at air excess of 2. It is necessary to stress that the pattern described in fig. 10 has been obtained as the results of the
particular multidimensional simulation and the combustion model slightly interacts with the computational mesh. In all
simulations presented, the 3-D model assuming axis-symmetry has been used. The simple geometry used enables the
use of the orthogonal mesh. Half of the cylinder has been solved and the number of finite elements in radial direction
was 50, that in axial direction was 30. The mesh seems to be quite coarse, but the main part of the simulation has been
done close to TDC which leads to the extremely compressed mesh. Therefore, characteristic mesh size is acceptable.
The mesh size has been also chosen as the compromise between the method resolution and computational time.
Unfortunately, the performed simulations have concluded in the necessity of further mesh refinement.

The in-cylinder pressure and temperature patterns are presented in fig. 11. Comparing them with experimentally
obtained ones, both in-cylinder pressure and temperature are overpredicted. Slightly optimistic combustion duration,
heat loss underestimation and procedure solving released heat during combustion are possible reasons for this. The heat
release is determined under assumption of constant fuel heating value. It causes the error in the released heat solution
especially in the case of the hydrogen combustion if thermal effect of reactions is not corrected to instantaneous
temperature. This is not necessary to take into account if the heat release is solved using (9). The effect has impact not
only on the mean in-cylinder temperature but it also affects local temperatures. The correct local temperature estimation
is important to simulate correctly NOx formation, which is strongly temperature dependent. As a consequence, the NOx
predictions are not expected to be quantitatively correct.

crank angle of 180 deg. CA (TDC) crank angle of 200 deg. CA

crank angle of 190 deg. CA crank angle of 210 deg. CA

Fig. 13: Temperature field in cylinder during combustion. Start of combustion at 5 degCA BTDC. Local combustion
angle of 3 degCA.
Fig. 12 shows mass fraction in the cylinder during combustion. In fact, it describes instantaneous flame front position
and the width of reaction zone as the fuel mass fraction defines the main reaction coordinate. The reaction zone width is
determined by the local burning angle, i.e., local burning time, which represents predefined combustion model
parameter. The local burning angle has been chosen of 3 degCA and it has been kept constant during the simulation.
Temperature fields during combustion and after combustion end are shown in fig 13. The end of combustion can be
clearly identified from the rate-of-heat-release pattern in fig. 10. The influence of flame front position and cooling loses
is clearly visible in temperature isolines. The mass fraction contour lines prove that the assumed local burning time
causes quite a wide reaction zone to appear. The influence of the artificial diffusion probably affects the phenomena as
well.

crank angle of 178 deg. CA crank angle of 188 deg. CA

crank angle of 180 deg. CA

crank angle of 190 deg. CA

crank angle of 182 deg. CA

crank angle of 192 deg. CA

crank angle of 184 deg. CA

crank angle of 194 deg. CA

crank angle of 186 deg. CA

crank angle of 196 deg. CA
Fig 14: Mass fraction of hydrogen. Prediction achieved using chemical kinetics solution. The chemistry solved on the
background of the base model considering start of combustion at 5deg BTDC, local burning angle of 3deg CA.

The chemistry has been employed in the simulation to add the capability of solving NOx formation and to check the
used local burning time. Examples of hydrogen mass fraction contours are shown in fig. 14. Those contours can be
directly compared with fig. 12 as they describe the instantaneous flame front position and reaction zone width solved by
the detailed description of chemistry. The chemistry is solved on the background of the base model. The disproportion
between the base model simulation and the chemical kinetics has appeared. The main reason for it is that strong
temperature dependence of the used chemistry can be observed. It causes that hydrogen mixture burns extremely fast
when it is exposed to temperature above 1000K. Therefore, the local in-cylinder temperature assures the fast burning
and the flame front remains very thin. The flame front is not completely smooth in fig. 14 because the chemistry
solution interacts with the computational mesh and the mesh size is near to limit of the flame front structure capture.
The correctness of the results has to be verified and influence of other model parameters such as Prantdl and Schmidt
number value, turbulence parameters and mixture molecular diffusivity have to be carefully examined.

crank angle of 180 degCA crank angle of 196 degCA

Fig 15: Mass fractions of NO. Prediction achieved using chemical kinetics solution. The chemistry solved on the
background of the base model considering start of combustion at 5deg BTDC, local burning angle of 3deg CA.

The results of the NOx formation model are presented in fig. 15. The conclusion that the model predicts formation of
nitrogen oxide in post-flame region can be done comparing the NOx isolines with the fuel mass fraction one. It is
necessary to stress the circumstances, concerning the temperature solution, under the NOx formation has been solved. It
causes significant NO concentration overestimation and that is the reason why no integral parameter is not presented.

The computation assuming shorter angle characterizing local burning time has been done in order to verify the model
behavior. Results of the simulation are summarized in fig. 16. The local burning value has been assumed to have a value
of 1 degCA. The mass fraction isolines show significant influence of the local burning angle on the reaction zone width.
However, the computation mesh needs to be refined if the flame distribution is captured correctly. It calls for use of the
fine grid during whole simulation or for employment of computation mesh refinement algorithms in parts with high
local gradients.

The multidimensional algorithm is extremely computational demanding especially in the case of the chemical kinetics
involvement. This is another reason why the simple geometry and rather coarse grid have been used up to now. The
computational time on IBM RS/6000 server is in scale of days. In general, CFD models require very detailed physical
submodels such as turbulence model, diffusion transport properties determination, etc. All these models have a lot of
uncertainties as for used parameters. This demonstrates reason of proposing the simplified approach to combustion
modeling inside the CFD methods. The simplified model can not fully substitute the detail combustion models based on
the detailed description of chemistry but it helps in providing the simulation tool which combines multidimensional
methods with experiments.
crank angle of 178 deg.CA crank angle of 186 deg.CA

crank angle of 180 deg.CA crank angle of 188 deg.CA

crank angle of 182 deg.CA

crank angle of 190 deg.CA

crank angle of 184 deg.CA

crank angle of 192 deg.CA
Fig 16: Mass fraction of hydrogen during combustion. Example of testing simulations assuming local burning angle of
1 deg. CA. Simplified combustion model used only.

CONCLUSIONS
Conclusions of the work can be summarized as follows:
· The 0-D model provides practically useable data and it is ready to use for full-scale hydrogen engine simulation. It
is possible to generalize experimental data by the means of the 0-D model, e.g., the GT-Power code, and to use the
simulation to extrapolation of experimental data to other cases of interests.
· It is possible to use broad flammability limits of hydrogen and sufficiently fast combustion on extremely lean
mixture conditions to NOx production reduction. The measures reducing pollutant formation can be employed
without unacceptable restriction of the engine efficiency.
· CFD model provides high potentials concerning detailed in-cylinder phenomena modeling. The main advantage is
capability of solving interaction of concentration, temperature and velocity field on NOx formation. On the
contrary, such models are extremely computationally demanding.
· The simplified combustion model based on experimental data splits connection between stiff chemistry and
turbulence model. However, it respects parameters of the turbulent flame correctly because it is based on
experimental data involving all possible effects.
· The combination of the simplified combustion model with chemical kinetics provides strong advantages in the
possibility of the chemistry solution use to the combustion model parameter correction. It also extends capabilities
of the model to NOx formation modeling in the general manner which is of concern in the hydrogen engine
simulations.
· The hydrogen combustion chemistry solution shows the reaction zone should be very thin. It is caused because of
the very fast chemistry. Influence of mixture molecular transport properties and turbulence parameters on hydrogen
flame has to be proved. It seems to be necessary to use experiments being able to resolve flame distribution to the
feature verification. In the presented simulations, suitability of the used reaction mechanism has to be examined.
· The CFD model predicts that NOx are formed in post-flame region only.
ANCKNOWLEDGEMENTS

All measurements used during the work elaboration have been done in laboratories at the Technical University of
Liberec, Halkova 6, CZ – 461 17 Liberec, Czech Republic. The authors would like to thank to colleagues from the
university for their efficient cooperation.

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