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SAE TECHNICAL PAPER SERIES
2001011246
MultiZone DI Diesel Spray Combustion Model for Cycle Simulation Studies of Engine Performance and Emissions
Dohoy Jung and Dennis N. Assanis
The University of Michigan
SAE 2001 World Congress Detroit, Michigan March 58, 2001
400 Commonwealth Drive, Warrendale, PA 150960001 U.S.A.
Tel: (724) 7764841 Fax: (724) 7765760
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2001011246
MultiZone DI Diesel Spray Combustion Model for Cycle Simulation Studies of Engine Performance and Emissions
Copyright © 2001 Society of Automotive Engineers, Inc.
ABSTRACT
A quasidimensional, multizone, direct injection (DI)
diesel combustion model has been developed and implemented in a full cycle simulation of a turbocharged engine. The combustion model accounts for transient
fuel spray evolution, fuelair mixing, ignition, combustion and NO and soot pollutant formation. In the model, the fuel spray is divided into a number of zones, which are treated as open systems. While mass and energy equations are solved for each zone, a simplified momentum conservation equation is used to calculate the amount of air entrained into each zone. Details of the
DI spray, combustion model and its implementation into
the cycle simulation of Assanis and Heywood [1] are
described in this paper. The model is validated with
experimental
chamber
penetration and spray angle are validated against measurements in a pressurized constant volume chamber. Subsequently, predictions of heat release rate, as well as NO and soot emissions are compared with experimental data obtained from representative heavyduty, turbocharged diesel engines. It is demonstrated that the model can predict the rate of heat release and engine performance with high fidelity. However, additional effort is required to enhance the fidelity of NO and soot predictions across a wide range of operating conditions.
predictions of spray
obtained in a constant volume
data
and
engines.
First,
INTRODUCTION
Compression ignition, direct injection (CIDI) diesel engines have been widely used in heavy duty vehicles and marine transportation, and are increasingly being used in light duty vehicles, particularly in Europe and Japan. The attractiveness of the CIDI engine lies in its higher fuel economy compared to the sparkignition engine due to its lean burn operation, with a higher compression ratio and without partload throttling losses. The power density of the CIDI engine can be competitive with that of the SI engine with a suitable optimization of compression ratio and external turbocharging systems, without knock constraints. Despite its attractive fuel economy and performance characteristics, the perennial NOxparticulate matter (PM) tradeoff associated with
Dohoy Jung and Dennis N. Assanis
The University of Michigan
heterogeneous combustion has restricted the CIDI engine penetration in countries with stringent emissions standards. With the anticipated extreme tightening of NOx and PM standards by year 2010, intensive research and development efforts are underway to explore strategies for meeting those emissions standards, while retaining the fuel economy benefits of the CIDI engine.
Optimizing the combustion process through options such as improved combustion chamber design, high pressure fuel injection systems, and strategic use of EGR promises significant reductions in engineout emissions. Combining such strategies with advanced aftertreatment and electronic control systems promises that the CIDI engine has the potential to emerge as the environmentally friendly, fuel economical powerplant of the future. Nevertheless, assessing the great number of available options and their optimum combination is a very timeintensive task that needs to be addressed through a smart combination of experimentation and analysis. Undoubtedly, carefully conducted experiments can provide relatively precise results for a specific test, and are therefore needed for ultimate product certification. However, the cause and effect relationships implicit in the test results are often hard to interpret, thus making it difficult to establish strategies that carryover from one design iteration to the next through experimentation alone. On the other hand, modeling and simulation approaches, although less precise in predicting the outcome of a specific test, can effectively isolate one variable at a time and point out trends and causes. Therefore, a validated CIDI engine simulation model could be a useful tool for the development of low emission engines.
Diesel engine simulation models can be classified into three categories, zerodimensional, singlezone models, quasidimensional, multizone models and multi dimensional models. Zerodimensional, singlezone models (e.g., [1], [2], [3]) assume that the cylinder charge is uniform in both composition and temperature, at all time during the cycle. It has been shown that calibrated and validated single zone models are capable of predicting engine performance and fuel economy accurately and with high computational efficiency. However, single zone models cannot be used to account for fuel spray evolution and spatial variation in mixture composition and temperature, which are essential to predict exhaust emissions. On the other hand, multi dimensional models, like KIVA [49] resolve the space of
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the cylinder on a fine grid, thus providing a formidable
However,
phenomenological submodels describing fuel spray processes are still included in these models, and the results may vary according to the assumed initial or boundary conditions. Consequently, the accuracy of the results cannot be always guaranteed. Furthermore, computational time and storage constraints still restrain these codes from routine use for design purposes.
amount
of
special
information.
As an intermediate step between zerodimensional and multidimensional models, quasidimensional, multizone models can be effectively used to model diesel engine combustion systems. The quasidimensional models combine some of the advantages of zerodimensional models and multidimensional models. They solve mass, energy and species equations, but do not explicitly solve the momentum equation. These models can provide the
spatial information required to predict emission products and require significantly less computing resources compared to multidimensional models. Quasi dimensional combustion modeling has been an active area of research since the early heat release studies of Austen and Lyn [10] and the twozone combustion model of Whitehouse and Sareen [11]. Over the years, numerous models, e.g. [1032], have been developed to predict engine combustion with more than one zone. Within those multizone spray combustion models, the level of detail, fidelity and validation embedded in individual submodels have varied considerably. Furthermore, only a subset of these models has aimed
at predicting emissions, especially NO and soot.
A number of multizone models have tracked the mixing
of gaseous jets with air and subsequent combustion, without considering the fuel spray dynamics (e.g. [12], [13], [17], [18], [15], [21], [23]). Kamimoto et al. [17] and Kobayashi et al. [18] assumed that the fuel injected into the cylinder vaporizes instantaneously. In other models proposed by Shahed et al. [12], Chiu et al. [13], and Lipkea and DeJoode [23], atomization and vaporization were assumed to be faster than mixing, the spray was treated as a vapor jet, and no liquid phase was considered. Kono et al. [21] accounted for variation in air entrainment rates between the center and outer portion
of the jet by dividing the jet into conical elements and
applying the mass and momentum conservation equations to each element. However, these approaches are valid only if the combustion chamber conditions are near the critical point of the fuel [12]. So, multizone jet models cannot be applied to a wide range of engine operating conditions.
The most comprehensive class of multizone models to date has followed the framework proposed by Hiroyasu and his coworkers [14, 19, 20, 26], dividing the spray
into zones in the radial and penetrating directions and tracking the evolution of the zones over time.
their constant volume vessel
Correlations based
on
Within multizone models, combustion models that can simulate both the premixed and diffusioncontrolled
phases are relatively scarce. For instance, Kono et al. [21] assumed that the combustion rate was only related
to the total amount of air entrainment during premixed
combustion and was independent of the fuelair mixing process. Many of the models assume that premixed fuel and air react only stoichiometrically [e.g. 12, 13, 14, 19, 20, 22, 26, 31]. However, the simple stoichiometric combustion concept is so sensitive to air entrainment that adhoc calibration coefficients are often applied to air entrainment rates in order to match the heat release rate with experimental data. The values of those empirical coefficients vary very widely among different references. The stoichiometric combustion concept also causes overprediction of temperature and NO emissions, and can produce a sharp drop in heat release rate during the diffusive combustion phase, as observed
by Kyriakides et al. [22] and Gao and Schreiber [31]. On
the other hand, Bhaskar and Mehta [29] introduced a combustion model based on the eddy dissipation concept to handle diffusioncontrolled combustion; however, the concept does not apply to the premixed combustion phase.
Radiation heat transfer submodels have not been included in many multizone models (e.g. [14], [16], [19], [20], [22], [26], [31]). However, estimates of the relative importance of radiation in cooled diesel engines have varied between a few and 50 percent of the total heat transfer [3543]. Furthermore, models implemented for the prediction of NO and soot emissions, have often not captured expected trends, particularly in the prediction of soot emissions. In an attempt to improve typical tworate equation models for soot formation and oxidation (e.g. [19], [27]), Gao and Schreiber [31] recently employed the Nagle and StricklandConstable soot oxidation model, as implemented by Patterson et al. [8].
In the majority of previous studies, modeling efforts have
focused on the combustion process, so the calculation covers only the closed part of the cycle or just the combustion period (e.g. published work by Hiroyasu et
al. [14, 19, 20, 26], Mehta et al. [16, 22, 29], Bazari [24], Rakopoulos et al. [28, 30], or Gao and Schreiber [31]). In such cases, initial conditions, such as cylinder pressure, temperature, and density must be provided as input data. However, the combustion process controls cycle temperatures and hence exhaust temperatures. Since the latter affect the level of boost pressure and thus the initial conditions for ignition and combustion, full cycle, multizone simulations (such as [25], [27], [32]) are required in the case of turbocharged engines. In general,
exchange
process is required for practical use as a design tool.
a
complete
cycle
simulation
including
gas
Overall, multizone cycle simulations can benefit from more comprehensive validation exercises, both at the overall cycle level and the individual submodel level.
experiments have been widely used by Hiroyasu's group and others to prescribe the spray cone angle, the spray breakup length and droplet size distribution, and the spray tip penetration. The effects of swirl and spray 
Despite the seemingly large number of available models, the fidelity of predictions can be improved by embedding submodels based on more physically based concepts and correlations. This exercise would enable application 

impingement on walls can be empirically introduced into 
of 
the multizone models over a wider range of engine 

the models. It should be noted though that the fuel 
systems and operating conditions. In addition, the 

injection pressures and thermodynamic conditions near 
numerical sensitivity of predictions on parameters such 

TDC in modern engines are significantly higher than the 
as 
the degree of zonal or time step resolution needs to 

pressures and temperatures under which the Hiroyasu et 
be 
quantified. 
The objective of this study is to develop a 
al. spray correlations have been developed [33, 34]. 
more physicallybased, quasidimensional multizone spray model and implement it into a full cycle diesel engine simulation so as to predict engine performance, 
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Figure 1. Development of fuel parcels and zones within parcels.
fuel economy and pollutant emissions. The zonal spray 
division 
of spray 
into parcels and 
zones at a certain 
combustion model should be able to: 
instance. 

Predict detailed spray evolution with acceptable fidelity, as evidenced by validation of submodels. 


Incorporate a heat release model that can explicitly account for both premixed and diffusioncontrolled combustion phases, as observed in measured heat release profiles. 


Predict NOx 
and 
soot 
pollutant 
emissions 
with 
acceptable fidelity, 
as evidenced 
by experimental 

measurements. 


Include a radiative heat transfer model. 


Cover a wide range of engine operating conditions and engines without losing accuracy. 
MULTIZONE MODEL ASSUMPTIONS
Figure 1 illustrates the development of fuel parcels and zones within parcels. Fuel injected into the combustion chamber according to the fuel injection schedule forms a parcel during each time step that moves in the spray
axial direction.
small zones that are distributed in the radial direction. The zones in each parcel are assumed to contain the
same mass of fuel, however the amount of fuel in the zones within different parcels may vary according to the amount of fuel contained within each parcel of fuel. The
mass of fuel in each parcel can be either specified or calculated by using an empirical correlation based on the injection and chamber pressures and the injector geometry. No mixing or passing among zones is permitted. Individual zones experience their own history of temperature, pressure and composition. The total
fixed
number of zones in
regardless of the amount of fuel injected or the time step used. However, the total number of zones in the spray
Each fuel parcel is further divided into
the
radial
direction
is
direction equals the number of spray parcels, and is therefore determined by the injection duration and the computational time step size. Figure 2 shows the
The fuel injected into the chamber is initially assumed to form a liquid column that travels at a speed equal to the fuel injection speed until the fuel breakup time elapses. After that, the injected fuel is distributed within a spray angle that is unique to each spray parcel and varies from one time step to another depending on the conditions. The zone angle, i.e. the injection direction of each zone is determined by dividing the spray angle with the number of radial zones. The velocity of each zone is calculated by temporal differentiation of the correlation for spray tip penetration. Each zone can be located relative to the injector hole by tracking the zone angle and penetration of each zone.
Following breakup, it is assumed that fuel spray atomizes to fine droplets, each with a diameter equal to the Sauter Mean Diameter (SMD). The effect of droplet size distribution in a spray parcel is neglected. However, droplet sizes in different parcels may vary according to the cylinder conditions at the moment of injection. All calculations related to droplet evaporation are based on SMD.
The air entrainment rate depends on the physical position of each zone, with centerline zones receiving less and edged zones receiving more air. The amount of entrained air is calculated based on conservation of momentum applied to each zone. It is assumed that the momentum of the zone at any instant is equal to the
Figure 2. Division of spray into parcels and zones at a certain instance.
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momentum imparted in the zone upon nozzle exit. Since the mass of fuel and injection velocity of each zone is initially determined and the velocity of the zone can be subsequently calculated, the amount of air entrained is obtained by the momentum conservation equation.
It is assumed that fuel droplets begin to evaporate immediately after breakup occurs. Both heat and mass transfer for a single evaporating droplet are considered in order to compute instantaneous droplet temperature, rate of evaporation and droplet diameter.
Combustion is assumed to start individually in each zone after the lapse of the ignition delay period. The ignition delay is measured from the start of injection and is calculated based on zonal temperature and pressure. During the ignition delay period, some of the injected fuel is evaporated and mixed with air, forming a combustible mixture. In the early stage, combustion occurs under premixed conditions. Premixed combustion is assumed to occur until the amount of fuel evaporated at the end of the ignition delay period has been consumed. When the entire initial fuel vapor has been consumed, combustion is assumed to be controlled by diffusion of air into fuel zones. NO and soot are calculated depending on pressure, zonal temperature and composition.
SUBMODELS FOR MULTIZONE COMBUSTION MODEL
FUEL INJECTION
The timing and rate of fuel injection into the chamber affect the spray dynamics and combustion characteristics. If the pressure upstream of the injector nozzle can be estimated or measured, and assuming the flow through each nozzle is quasisteady, incompressible, and one dimensional, the mass flow rate
of fuel injected through the nozzle, Heywood [44]:
m& ,
i
is 
given by 
(1) 
&
m
i
=
C
D
A
n
where C _{D} is a discharge coefficient; A _{n} is the nozzle hole area; r _{l} is the density of liquid fuel; DP is pressure drop
= r A u , the fuel
across the injector nozzle. Since
injection velocity at the nozzle tip, u _{i} , can be expressed
as:
m&
i
l
n
i
u i
= C
D
(2) 

in 
which 
the 
entire 
as 
the computational 
The control volume of
FUEL SPRAY DYNAMICS
Spray Penetration
multidimensional
chamber
is
Unlike
combustion
domain, only the fuel spray is divided into a number of
zones in the multizone model.
each zone is treated as an open system, and mass and
energy equations are solved for each zone. Instead of solving the full momentum equation, which is one of the dominant reasons for the computational inefficiency of
multidimensional models,
model
models
taken
the
multizone
depends 
on 
empirical 
correlations 
to 
describe 
spray 

penetration 
over 
time. 
Utilizing 
this 
method, 
quasi 
dimensional models can offer the fastest and least expensive means of generating the spatial information required to predict emission products. Since the multi zone model depends on an empirical correlation for spray evolution, the fidelity of the spray penetration model is crucial for accuracy.
Hiroyasu 
and 
Arai 
[45] proposed 
the 
correlations 
for 
spray 
penetration before 

breakup. 
(a)
Before breakup, 0<t<t _{b} (I)
Ê 2 D P ˆ
˜
˜
Ë
Á
0.5
S = 0.39 Á
r
l
¯
t
following
after
and
(3)
(b)
After breakup, t _{b} (I)£t
S = 2.95
Ê
Á Á Ë
D P
r
a
0.25
ˆ
˜
¯ ^{˜}
(d t)
n
where breakup time, t _{b} , is
t
b
=
28.65
r
l
d
n
(
r
a
D
P
)
0.5
0.5 (4)
(5)
and S is spray tip penetration; DP is pressure drop through the nozzle hole; r is density; d _{n} is nozzle hole diameter; and subscript l and a denote liquid fuel and ambient gas respectively. These correlations have been widely used in multizone models by independent researchers [19, 22, 24, 31].
The value used in equations (3) and (4) for the discharge
coefficient of the nozzle was 0.39. However, the
discharge coefficient depends on the nozzle geometry, and discharge coefficients of injector nozzles in modern diesel engines usually range between 0.6 and 0.8. To generalize the Hiroyasu correlations so as to handle nozzles with different discharge coefficients other than 0.39, their correlation is modified as follows:
(c)
(d)
Before breakup, 0<t<t _{b} (I)
S
= C
D
Ê 2 D P ˆ
Á Á Ë
˜
˜
0.5
r
l
¯
t
After breakup, t _{b} (I)£t
S = 2.95
Ê
Á
Á
Ë
D P ˆ
˜
r
0.25
a ¯ ^{˜}
(d t)
n
(6)
0.5 (4)
where breakup time, t _{b} , is
t
b
=
r
l
d
n
4.351 C
D
2 (
r
a
D P
)
0.5
(7)
A detailed derivation of the above correlations is given in the Appendix.
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Spray Angle
The two most commonly used correlations for spray angle by Hiroyasu and Arai [45] and Reitz and Bracco [46] have been implemented into the multizone model. The correlation by Hiroyasu and Arai is:
q
= 0.025
Ê r
Á
Á
Ë
a
D
Pd
n
m
2
a
2
ˆ 0.25
˜
˜
¯
(8)
where m _{a} is the viscosity of ambient gas. The Reitz and Bracco’s correlation, which appears to yield predictions in better agreement with experimental data (see discussion under Spray Validation), is:
where
tan(
q
and l _{n} is nozzle hole length.
Droplet Diameter after BreakUp
(9)
(10)
Following breakup, all droplets in a zone are assumed to have the same initial diameter, equal to the Sauter Mean Diameter (SMD), thus neglecting droplet size distribution and the details of the atomization process. The following equations [47], which are commonly used in the multi zone models, give the SMD, d _{3}_{2} , in the zone located along the spray centerline, with the radial SMD distributions assumed to be normal. However, allowance is made for droplet size variations from one fuel parcel to the next depending on the operating condition.
where
^{d} 32
d
n
= MAX
LS d
Ê d
Á Á
Ë
32
HS ˆ
32
˜
˜
d
n
,
d
n
¯
(11)
d
LS
32
d
n
d
HS
32
d
n
=
=
4.12 Re
0.38 Re
0.75
Ê
Á
Á
Ë
Ê
Á
Á
Ë
m
l
m
m
a
l
0.32
r
l
m
u d
i
a
n
0.12
i
We

i
We

i
=
0.25
i
Re
We
i
i
=
u
m
d
l
2
i n
r
l
s
0.54
ˆ
˜
˜
¯
ˆ
˜
0.37
Ê
Á
Á
Ë
r
l
ˆ
˜
˜
¯
ˆ
˜
0.18
0.47
Ê
Á
Á
Ë
r
r
a
l

(12)
˜ (13)
¯
r
˜
¯
a
(14)
(15)
m _{l} is the viscosity of liquid and s is the surface tension. By using the above equations and assuming normal distributions, initial diameter of liquid fuel droplets right
after
each zone is calculated.
Therefore, the number
be
the
breakup
time
of
in
drops
in each zone
can
determined 
knowing 
the 
SMD 
and 
the 
mass of fuel 
injected. 
AIR ENTRAINMENT
The air entrainment rate into a given zone is controlled by the conservation of momentum applied to that zone. It is assumed that the initial momentum imparted in a zone upon nozzle exit is equal to the momentum of the
zone at any subsequent distance traveled, i.e.
m
f
u
i
= (
m
f
+
m
a
)
dS
dt
(16)
zone and m _{a} is the
mass
entrained air of a zone is proportional to the decrement in the zone velocity. Equation (16) can be rewritten as:
where m _{f}
is the
air
in
mass
the
of
zone.
fuel
in
a
of
Therefore,
the
amount
of
m
a
=
m
f
Ê Á
Ë dS
dt
u
i
1
ˆ
˜
¯
(17)
By differentiating equation (17) with respect to time, the air entrainment rate can be obtained as:
m &
a
= 
FUEL EVAPORATION
(18)
Following the breakup period, it is postulated that liquid fuel in zones is atomized into fine droplets of size equal to the SMD. Each individual zone has its own initial SMD. Together with the amount of fuel contained in the zone, the initial droplet size gives the number of droplets, N, contained within a zone:
N
=
m l i
,
p
d
3
32
r
l
/ 6
(19)
where m _{l}_{,}_{i} is fuel mass injected into a zone. The number
of droplets in a zone is not changed. However, the
diameter of all droplets within a zone decreases during
the process due to evaporation. At any instance, the mean diameter of droplets, d _{l} , in a zone is given by:
d
l
=
[
6 (
m
,
l i

l
]
1/ 3
(20)
where m _{f} _{g} is the mass of gaseous fuel.
The rate of evaporation is determined by combining equations governing mass diffusion and heat transfer.
The rate of diffusion of vapor away from the droplet is
given by Borman and Johnson [48].
where
dm
^{f}^{g} = 
dt
= p
dm
l
dt
d ND Sh
l
v
P
t
Ê
Á
P
t
ln
R T
v
m
Á
Ë
P
t

P
v surf
,
T
m
=
T
a
+
T
l
2
ˆ
˜
˜
¯
(21)
(22)
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and D _{v}
number; P _{t} is the total pressure; R _{v} is the gas constant;
T _{a}
is the mass diffusivity; Sh is the Sherwood
is
the
ambient
gas
temperature;
T _{l}
is
the
bulk
temperature 
of 
liquid 
droplet. 

vapor 
at 
the 
droplet 
surface, 
The
partial
P _{v}_{,}_{s}_{u}_{r}_{f} ,
is
pressure
equal to
of
the
saturation pressure corresponding to the temperature of the droplet.
Convective heat transfer from the hot gas to liquid fuel
droplets in a zone,
methodology of Gosman and Johns [49].
q,
is
modeled
following
the
q
=
pd Nk
l
m
(
T
g

T
l
)
Nu
Ê
Á
Ë
z
e
z

1
ˆ
˜
¯
(23)
where
thermal conductivity that is defined as:
T _{g}
is
the
bulk
gas
temperature; k _{m}
k
m
=
(1

P
v surf
,
/ 2P)k
t
a
+
(P
v surf
,
/ 2P)k
t
v
is mean
(24)
where k _{a} is the thermal conductivity of the ambient gas and k _{v} is the thermal conductivity of vaporized fuel. Expressions for the Nusselt and Sherwood numbers are obtained from the following correlations proposed by Ranz and Marshall [50] for a single droplet.
Nu
Sh
=
2
=
2
Pr 
1 3

(25) 
Sc 
1 3

(26) 
The Reynolds, Prandtl and Schmidt numbers are defined as follows:
Re 
d 
= 
r 
m m ud 
l 
m 

Pr = 
C 
Pm 
m m 

k 

m 

m 

Sc = 
m 

r 
D 

m 
v 
(27)
(28)
(29)
The mean values in the above expressions are:
M
m
C
m
m
P m
= (1
(1
=
=

(1


P
v surf
,
r
=
PM
t
m
m
RT
m
+
a
/ 2P )M
t
(P
v surf
,
/ 2P )M
t
P
v surf
,
/ 2P )m
t
a
P
v surf
,
/ 2P )C
t
+
P a
(P
+
,
/ 2P )m
t
v
v surf
,
/ 2P )C
t
v surf
(P
v
P v
(30)
(31)
(32)
(33)
where C _{p} is the specific heat; subscript a denotes
ambient gas, and subscript v denotes fuel vapor. D _{v} , m _{a} ,
m _{v} ,
T _{m} while P _{v} , r _{l} , and C _{p}_{l} are evaluated at T _{l} . In the present
application, the fuel is assumed to be a single pure substance having approximately the same molecular weight as diesel fuel, namely, ndodecane (C _{1}_{2} H _{2}_{6} ), whose properties are obtained from Borman and Johnson. To correct for the effects of boundary layer
mass transfer, the heat transfer
thickening due to
coefficient is multiplied by the factor z/(e ^{z} 1) in equation (23). z is given by:
k _{a} ,
k _{v} , C _{p}_{a} , and C _{p}_{v}
are evaluated at the temperature
z =
C
Pv
dm
fg
dt
p d Nk
l
m
Nu
(34)
The resulting rate of liquid fuel temperature rise is given by the energy balance as:
dT
l
1
=
dt
m C
l
P
l
Ê
Á
Á
Ë
q

l
dm
fg
dt
ˆ
˜
˜
¯
(35)
where l is the specific heat capacity of liquid fuel.
IGNITION DELAY
Ignition delay time can be calculated as the difference
between the time at which combustion starts,
the time at which injection starts, t _{i}_{n}_{j} . In general, ignition
delay is a complicated function of mixture temperature, pressure, equivalence ratio, and fuel properties. For the purposes of diesel combustion simulations, simplified Arrhenius expressions of the form
t ign
, and
t
= 3.45
P

1.02
exp
Ê Á
Ë
2100 ˆ
˜
T
¯
(36)
have been used [51], where P is gas pressure, and T is gas temperature. This expression is adopted here. Note however that pressure and temperature change considerably during the ignition delay period due to the
compression resulting from piston motion. To account for
these changing conditions, t
integrating the reciprocals of instantaneous estimates of
by
_{i}_{g}_{n}
can
be
obtained
the ignition delay, based on equation (36), until the following relationship is satisfied [1].
Ú
t
t
ign
inj
1
t
dt
=
1
(37)
HEAT RELEASE DURING PREMIXED AND MIXINGCONTROLLED COMBUSTION PHASES
During the ignition delay period, some of the injected fuel
is evaporated and mixed with air, forming a combustible mixture. Following ignition, the first phase of combustion
occurs under premixed conditions at a rate RR the following Arrhenius type kinetic equation [52]:
given by
p
RR
p
=
B
_{1} r
2
mix
x
fv
x
5
ox
Ê
exp Á
Á
Ë

1200 ˆ ˜ V
T
˜
¯
z
z
(38)
B _{1} is frequency factor; r _{m}_{i}_{x} is density of the mixture; x _{f}_{v} is the mass fraction of fuel vapor and x _{o}_{x} denotes the mass fraction of oxygen; T _{z} is temperature of the zone; V _{z} is volume of the zone. Equation (38) is assumed to be valid until the amount of fuel evaporated during the ignition delay period has been consumed.
After the entire initial fuel vapor has been consumed, combustion is assumed to proceed to the mixing controlled and late combustion phases. Accordingly, the combustion model is formulated so that it can handle both mixing and kineticslimited combustion. Under normal conditions, the combustion during the second
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phase is mixinglimited, so it proceeds at a rate limited by the availability of fuel vapor and entrained air. In this situation, the rate at which the combustion kinetics proceeds is considered to be so rapid that it provides no additional limit on the combustion process. However, when the gas temperature becomes low, the combustion kinetics slow down exponentially, and at some point become the limiting factor. This can occur at the latter parts of the expansion process or at cold start. The kinetics can also slow down when the mixture is very lean. It is therefore proposed that the combustion rate for the mixingcontrolled and late combustion phases, RR _{m} , are governed by the following expression:
RR
m
=
B m
2
fv
P
ox
P
P
02.5
Ê
exp Á
Á
Ë

2500 ˆ
˜
˜
T
z
¯
(39)
where B _{2} is a constant; m _{f}_{v} is the mass of fuel vapor; P _{o}_{x} is the partial pressure of oxygen; P is the total pressure. If the combustion is mixinglimited, i.e. the amount of fuel available in the zone is less than the one prescribed by equation (39), only the available fuel is burned. If the combustion is kinetically limited, the fuel is burned at the rate determined by equation (39).
POLLUTANT EMISSIONS
Nitric Oxide Formation
While nitric oxide (NO) and nitrogen dioxide (NO _{2} ) are usually grouped together as NOx emissions, NO is predominant in diesel engines [44]. Therefore, only NO formation is considered in the present study. The principal reactions governing the formation of NO from molecular nitrogen and its destruction are [53]:
N
O
N
NO
+ NO
OH
+
+
¨æÆ
1
k
¨æÆ
2
k
¨æÆ
3
k
N
O
2 +
2 +
NO
O 
(40) 

N 
(41) 

+ 
H 
(42) 

(43) 

19500 ˆ 

^{} 
˜ (44) 

T 
¯ 

(45) 

extended 
Zeldovich’s 

first 
to 
suggest the 
where forward rate constants, k _{1} , k _{2} , and k _{3} are:
is
k 1 = 1.6 ¥10
k
2
=
1.5
¥
10
k
3
= 4.1 ¥10
10
6 T
10
exp
Ê
Á
Ë
often
called
the
was
the
This
mechanism. Zeldovich
importance of reactions (40) and (41). Lavoie et al. [53] added reaction (43) to the mechanism. The rate of change of NO concentration is expressed as [44]:
d NO
[
]
dt
=
2
( [
R
1
{ 1
 (
[
NO
e )
)
2
}
NO
]
e
1
+
NO
NO
]
R
R
2
+
R
3
)
(46)
where
R
1
R
R
2
3
k [NO] [N ] k [NO] [O] k [N ] [OH ]
=
=
=
1
2
3
e
e
e
e
e
e
(47)
(48)
(49)
[ ] denotes species concentration in kmoles per cubic meter and subscript e means equilibrium. The NO concentration in equation (46) can be converted to mass fraction as:
dX
NO
dt
=
( M 

r . C V 
. ) 
R 
1 
{ 1 
 
( 
[ NO
]
[
NO ] 
e 
) 
2 
} 

1 
+ 
( 
[ NO
]
[
NO 
] 
e 
) 
R 
(
1
R 
2 
+ 
R 3 
) 
2
NO
(50)
where
molecular weight of NO; and r _{C}_{.}_{V}_{.} is the density of the control volume. Zones in the quasidimensional model
are not considered as a closed system, but an open system, since the air entrainment into each zone is an
incoming flow to the zone. Accordingly, the mass
fraction of NO of each zone cannot be calculated simply
by applying the equation for extended Zeldovich’s
mechanism, equation (50). The effect of air entrainment should be considered. The derivative of the NO mass fraction within a zone with respect to time is:
the
X _{N}_{O} is
the
mass
fraction
of
NO;
M _{N}_{O}
is
DX
D Ê m
Á
Á
Ë
dX
ˆ
˜
˜
¯
X
NO
Dt
Dt
m
NO
tot
=
=
NO
dm
tot
NO

dt
m
tot
dt
(51)
Since the total mass of a zone is changed only by air entrainment, the last term in equation (51) is the same as the air entrainment rate that is given in equation (18). So, equation (51) becomes:
DX
dX
m &
a
NO
NO

=
Dt
dt
m tot
X NO
(52)
and by substituting equation (50) into equation (52), the time derivative of the mass fraction of NO for an open system is obtained:
DX NO
Dt
=
2
(
)
2 }
M NO
( [
.
)
R
1
1
{
 (
e )
[
NO
NO
]
e
)
C V
.
1
+
NO
NO
]
R
2
+
R
3
R

m& ^{a}
m tot
X
NO
(53)
Soot Formation and Oxidation
Soot forms in the rich unburnedfuelcontaining core of the fuel sprays, within the flame region, where the fuel vapor is heated by mixing with hot burned gases. Soot then oxidizes in the flame zone when it contacts unburned oxygen. Therefore, the concentration of soot in the exhaust is governed by the formation and oxidation of soot during the engine cycle, i.e.
dm
^{s} =
dt
dm
sf
dt

dm
so
dt
(54)
where m is mass; subscript s, sf, and so denote soot
emitted, soot formed, and soot oxidized, respectively.
The general fact that the net soot formation rate is primarily affected by pressure, temperature and equivalence ratio has been fairly well established. However, the details of the mechanism leading to soot formation are not known. Consequently, semiempirical, tworate equation models have been used to describe
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the soot dynamics. In particular, the soot formation model proposed by Hiroyasu et al. [19] is used in many multizone models. The formation rate is calculated by assuming a firstorder reaction of vaporized fuel, m _{f} _{g} , as:
COMBUSTION MODEL IMPLEMENTATION IN THERMODYNAMIC CYCLE SIMULATION FRAMEWORK
dm
sf
dt
= A
f
m
fg
P
0.5
exp
Ê 
Á
Á
Ë
E
sf
RT
ˆ
˜
˜
¯
(55)
The soot oxidation is predicted by assuming a second order reaction between soot, m _{s} , and oxygen.
In this section, the implementation of the multizone
combustion model into the thermodynamic cycle simulation developed by Assanis and Heywood [1] is presented. Detailed information about modeling of reciprocating engine processes, including gas exchange during the intake and exhaust strokes, turbulence,
dm
so
dt
P
ox
P
P
1.8
Ê
exp Á
Ë

E
so
RT
ˆ convective heat transfer, and radiative heat transfer, as
well as modeling of external engine system components,
¯ such as turbo machinery and intercooler can be found in Assanis and Heywood [1].
˜ (56)
= A m
o
s
where E _{s}_{f} =1.25¥10 ^{4} kcal/kmol, E _{s}_{o} =1.40¥10 ^{4} kcal/kmol. A _{f} and A _{o} are constants that are determined by matching the calculated smoke with the measured soot in the exhaust gas.
CONSERVATION OF MASS
Another soot oxidation model investigated in this study is the Nagle and StricklandConstable [54] oxidation model. The NSC oxidation model is based on oxidation experiments of carbon graphite in an O _{2} environment over a range of partial pressure. In this model, carbon oxidation occurs by two mechanisms whose rates depend on the surface chemistry involving more reactive A sites and less reactive B sites. The chemical reactions are:
(57)
(58)
(59)
The NSC soot oxidation rate implemented in equation (54) is given by:
A O
B O
+ ´
2
A
A
B
+
+
2CO
2CO
+ ´
2
A ´
The rate of change of the total mass in any open system is equal to the sum of the mass flow rates into and out of the system.
m &
i
=
Â
m &
i
,
j
j
(63)
where i denotes ith zone; and j denotes mass flows to and from the zone. During the exhaust, intake, and compression processes only the air zone, which is considered as an open system, exists inside the cylinder. Gas flows through valves are mass flows into
and out of the system. Once the fuel is injected, spray zones are generated insider the cylinder. Air entrainment is the mass flow for each spray zone and air zone. In
particular,
expressed as:
conservation
of the fuel species can be
dm
so
dt
=
M
C
r
s
d
s
m w
s
(60)
m &
f
,
i
=
Â
j
m &
f
,
i
,
j
(64)
where
the
is
diameter (4.5¥10
net reaction rate of reactions (57), (58), and (59) and is
defined as:
M C
is the carbon molecular weight (12 g/mole), r
density
9
and
m). The term w in equation (60) is the
(2.0
g/cm ^{3} ),
d _{s}
is
the
soot
s where m _{f}_{,}_{i} denotes the fuel content in the ith zone as an open system (includes fuel added by evaporation from the liquid fuel droplets and fuel in the form of combustion products). Defining the fuel fraction, F _{i} , in the system as F _{i} = m _{f}_{,}_{i} /m _{i} where m _{i} is the total mass in the ith zone,
soot
w
=
Ê Á K
Á
Ë
A P
ox
1 + K
Z
P
ox
ˆ
˜ x
¯
˜
+
K
B
P
ox
(1

x
)
(61)
where P _{o}_{x} is the oxygen partial pressure in atm. The proportion, x, of A sites is given by:
x
=
P
ox
P
ox
+ (
K
T
/
K
B
)
(62)
equation (64) can be rewritten as:
d
(
m F
i
i
)
dt
=
Â
j
m &
i
,
j
F
i
,
j
(65)
where F
entering or leaving the open system. Differentiating the
lefthand side of equation (65) and substituting for
from equation (63) results in a differential equation for the change in the fuel fraction of the open system, i.e.
denotes the fuel fraction of the mass flow
i,j
m&
i
The rate constants used in the NSC oxidation model are given in Table 1.
Table 1. Rate constants for NSC soot oxidation model
Rate Constant
units
gC/cm ^{2} · s· atm
K _{A} =20 exp(15100/T)
K _{B} =4.46¥10 ^{}^{3} exp(7640/T) K _{T} =1.51¥10 ^{5} exp(48800/T)
K _{Z} =20 exp(15100/T) atm ^{}^{1}
gC/cm ^{2} · s· atm gC/cm ^{2} · s
&
F
i
=
Â
j
&
(m
i
,
j
/ m )(F
i
ij

F )
i
(66)
An average fuelair equivalence ratio, f, for the contents of the open system can be defined as:
f =
(67)
where m _{a} is the mass of air in the open system and the subscript s denotes the stoichiometric fuel to air ratio.
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Expressing the equivalence ratio in terms of the fuel fraction and differentiating with respect to time, we
obtain an equation for
equivalence ratio of the zone, i.e.
the
the
rate
of
change
of
&
f
&
1 F
i
=
i (
m
f
,
i
/
m
a i
,
) (1

F
i
)
2
(68)
CONSERVATION OF ENERGY
The first law of thermodynamics, supplemented with a heat transfer model, can be applied to yield cylinder pressure and temperatures of the air zone and spray zones. Treating the contents of each zone as an ideal gas, with thermodynamic properties that are functions of temperature, pressure, and fuelair equivalence ratio, Assanis and Heywood [1] showed that:
and
&
P =
r 
Ê Á  
& V 
 
1 
r 


r 
/ 
P Á Ë 
V 
r 

T 
T & 
1
r
&
f
r f
+
m ˆ
˜
˜
m ¯
&
(69)
&
mC T
P
=
Â
j
&
m
j
h
j
+
Q &
+
(
V

C
T
)
P &

mC f &
f

&
mh
(70)
where the first term in equation (70) is the net rate of
is the total heat transfer to the
system; and the dot denotes differentiation with respect to time. Heat release due to combustion is treated as the difference of the enthalpy of products and the enthalpy of reactants.
influx of enthalpy; Q
&
By substituting for P
Heywood obtained an equation for the rate of change of temperature that does not explicitly depend on the rate
of change of pressure of the system, i.e.
&
from equation (69), Assanis and
&
T =
B Ê Á 1
A
m &
Í
m
Ë
È
Í
Î
where

h
B
ˆ
˜
¯

&
V
V

C
B
&
f
+
1
Bm
Ê
Á
Á
Ë
Â
j
m
&
j
h
j
+
ˆ
Q ˜
˜
˘
˙
˙
˚
&
¯
(71)
A ) Ê
=
B
=
C 
P 
+ 
( 
r 
/ 
T 
Á Á 
1 

( 
r 
/ 
P 
) Ë 
r 

(

r 
1 / 

P ) 
1  
r C 
T 
) 

( 
r 
/ 

f 
1 

C 
f 
+ 
( 
r 
/ 
P 
) Á Á Ë 
r 

(
C ) Ê
=


C
T
C T
ˆ
˜
˜
¯
ˆ
˜
˜
¯
(72)
(73)
(74)
The total heat transfer is the sum of heat transfer to the cylinder wall via convection and radiation and heat transfer to the liquid fuel droplets during the evaporation process. Therefore, the heat transfer rate term, Q , in equation (71) is expressed as:
&
Q &
= 
Q &
w
Heat transfer rate to the wall,
&
Q

w
Q &
fg
, is given as:
(75)
Q &
w
=
Q &
c
+
Q &
r
(76)
Convective heat loss from the gas to the wall is based on the turbulent flow model of Assanis and Heywood [1].
In addition, details of radiative heat loss can be also
found in Assanis and Heywood [1]. Heat transfer to the
liquid fuel droplets of each zone can be computed using
equation (23).
q
i
=
pd
l i
,
N k
i
m i
,
(
T
g
,
i

T
l i
,
)
Nu
i
Ê
Á
Ë
z
i
e
z
i

1
ˆ
˜
¯
(77)
Accordingly, the total heat transfer to the fuel liquid droplets is given by:
&
Q
fg
equation
=
for
Â
q
i
(78) 

zone 
as 
an 
open 
i
=
zones
each
The
thermodynamic system can be expressed from equation
(70) as:
energy
(80)
Since the equivalence ratio of the air zone does not change after the intake stroke, the rate of change of the air zone temperature can be derived from equation (80) as:
& È
= Í
Î
T
a
Â
j
&
m
a
,
j
h
a
,
j
+
Q &
a
+
(
V
a

C
Ta
)
P &
i

&
m h
a
a
m C
a
Pa
(81)
The total
distributed to each zone by weighing its components
with the zonal mass and temperature, as follows:
heat transfer rate given by equation (75) is
Q &
i
= 
q
i
m T
i
i
m T
a
a
+
m T
i
i

&
Q
c
m T
i
i
i
Â
m T
i
i
=
zones

&
Q
r
m T
i
i
4
i
Â
m T
i
i
4
=
zones
(82)
SPRAY MODEL VALIDATION IN A CONSTANT
VOLUME CHAMBER
SPRAY PENETRATION
To validate the spray penetration correlation, experimental data collected by Dan et al. [34] were compared with our predictions. The injector specification, injection conditions and ambient conditions of the experiment are summarized in Table 2. The injector
nozzle has a minisac volume design for high injection
pressure. The injection pressure was varied from 55
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MPa to 120 MPa. The ambient gas was nitrogen and the fuel was ntridecane (C _{1}_{3} H _{2}_{8} ), with hydrodynamic
properties 
given 
in 
Table 
3, 
as 
reported by Dan et al. 
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