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Effects of Fuel Physical Properties on Diesel Engine Combustion Using Diesel

and BioDiesel Fuels

Article · April 2008

DOI: 10.4271/2008-01-1379

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Youngchul Ra Rolf Reitz

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Effects of Fuel Physical Properties on Diesel Engine Combustion
using Diesel and Bio-diesel Fuels
Copyright © 2008 SAE International
ABSTRACT
A computational study using multi-diemsional CFD
modeling was performed to investigate the effects of
physical properties on diesel engine combustion
characteristics with bio-diesel fuels. Properties of typical
bio-diesel fuels that were either calculated or measured
are used in the study and the simulation results are
compared with those of conventional diesel fuels. The
sensitivity of the computational results to individual
physical properties is also investigated, and the results
provide information about the desirable characteristics of
the blended fuels. The properties considered in the
study include liquid density, vapor pressure, surface
tension, liquid viscosity, liquid thermal conductivity, liquid
specific heat, latent heat, vapor specific heat, vapor
diffusion coefficient, vapor viscosity and vapor thermal
conductivity. The results show significant effects of the
fuel physical properties on ignition delay and burning
rates at various engine operating conditions. It is seen
that there is no single physical property that dominates
differences of ignition delay between diesel and bio-
diesel fuels. However, among the 11 properties
considered in the study, the simulation results were
found to be most sensitive to the liquid fuel density,
vapor pressure and surface tension through their effects
on the mixture preparation processes.
INTRODUCTION
Biodiesel fuel is seen as a promising alternative to
conventional diesel for use in compression-ignition (CI)
engines. As a plant-based fuel, it can be produced
domestically, is a renewable energy source, and
essentially has a closed carbon cycle over its lifetime [1].
In terms of emissions, it has been reported that biodiesel
tends to reduce unburned hydrocarbons, carbon
monoxide, and particulate matter compared to its
petroleum counterpart, while the NOx level is likely to
increase with increasing biodiesel fraction in blended
fuels [2,3]. Although it has been suggested through
experimental research [2-7] that the difference of
combustion between biodiesel and regular diesel can be
attributed to differences in both the physical properties
08 PFL-944
Youngchul Ra and Rolf D. Reitz
University of Wisconsin, Madison
Joanna McFarlane and Stuart C. Daw
Oak Ridge National Laboratory
and the chemical oxidation mechanisms between the
two fuels, biodiesel combustion is not as well understood
as the combustion of regular diesel.
While the effects of the physical and chemical properties
of the fuel on combustion can be investigated
experimentally, a computational study is an effective
approach for investigating parametric effects of physical
properties on mixture preparation, ignition and
combustion, and subsequent pollutant formation. In
recent evolution of computational methods of diesel
engine operation, more effort has been made in
modeling the in-cylinder processes. As spray injection,
which is a critical physical process in mixture
preparation, affects the subsequent combustion process,
the accuracy of physical models is of significant
importance. The performance of physical models also
strongly depends on the accurate estimation of physical
and chemical properties of the fuel.
Following a review of the literature concerning the
physical properties of alternative fuels, Chakravarthy et
al. [8] compiled and presented a complete set of bio-
diesel properties required for detailed engine
simulations. Based on that research, in this paper, a
study of the effects of physical property differences
between biodiesel and diesel fuels on CI engine
operation is presented. The sensitivity of computations
of engine combustion to the individual properties is also
investigated. In order to decouple the effect of
differences in reaction chemistry between biodiesel and
diesel, the simulations were performed by replacing the
physical properties of diesel with those of biodiesel,
while keeping the same reaction mechanism as that
used for diesel engine simulations [9].
BIODIESEL PROPERTIES
The physical properties of mixtures of hydrocarbons and
biodiesel can be determined by calculating the physical
properties of each individual component, and then
imposing mixing rules to derive the properties of the
mixtures. This method is feasible for biodiesel, which
consists of a relatively simple formulation of fatty acid
esters. Properties of biodiesel and their methods of Table 2. Assumed composition of biodiesel.
estimation have been described by Chakravarthy et al.
[8]. Table 1 lists various physical properties that are component amount [mol %]
required for spray and combustion simulations and how Hexadecanoic acid, methyl ester 17.0
these are commonly derived. In the present study, the Octadecanoic acid, methyl ester 9.0
same strategy as that used by Chakravarthy et al. was 9-Octadecenoic acid, methyl ester 30.0
employed to obtain the necessary properties of biodiesel 9,12-Octadecadienoic acid, methyl
surrogate fuel. 11 physical properties (p1 to p11) were 44.0
ester
considered in the study of biodiesel engine operation
and its sensitivity to physical properties.

The assumed composition of biodiesel for the calculation THERMODYNAMIC PROPERTIES

of physical properties, which is based on Gas-
Chromatography analysis of Soy-biodiesel, is listed in The critical properties of biodiesel are needed for
Table 2. thermodynamic calculations. Although it is difficult to
obtain critical properties of prototypical biodiesel
experimentally because the compounds decompose at
Table 1. Methods of estimation of physical properties. temperatures below the critical point, they were
estimated using group additivity and empirical
No. Physical Method of analysis/references formulations taken from Yuan et al. [10] following Reid et
property al. [11]. Mixture properties were determined using Lee-
Kesler mixing rules. An equation of state model was
p1 Liquid density Orrick & Ebar Group contribution used as suggested by Araújo and Meireles [40]. In the
[10], Rackett equation [11], Araújo present study, the molecular weight and critical
and Meireles [40] temperature of the considered biodiesel-surrogate were
p2 Vapor Pitzer method[10,11], Araújo and set to 292 g/mole and 775 K, respectively.
pressure Meireles [40]
The density of the biodiesel-surrogate was obtained
p3 Surface Weighted average of individual from data predicted by the Rackett equation [11], which
tension surface tensions [10] matches the available experimental value, ρref = 0.8976
p4 Liquid Group contribution method [10], g/cm3, at Tref of 273.15K [24]. The densities are plotted
viscosity empirical correlations [12], in Fig. 1. Liquid density variation is considered in the
Logarithmic equation [13], present spray models, as well as in the mass and
weighted average of individual momentum balance equations in the gas and liquid
components [14] phase interactions. Note that, the density of the diesel-
surrogate is somewhat underestimated since diesel is
p5 Liquid thermal GC TCD experimental analysis represented by C14H30 in this study.
conductivity [15], numerical analysis [16],
empirical correlations [17]
The vapor pressure of the biodiesel-surrogate was
p6 Heat of Pitzer method[10,11], Araújo and computed using a Peng-Robinson equation of state (PR-
vaporization Meireles [40] EOS) based on lumped parameter critical properties,
which closely matches the literature formulation [25].
p7 Vapor heat GC TCD experimental analysis
Figure 2 shows the vapor pressure variation of the two
capacity [15], numerical analysis [16],
fuels as a function of liquid temperature. Compared to
empirical correlations [17]
that of the diesel-surrogate, the vapor pressure of the
p8 Vapor Chapman-Enskog kinetic theory biodiesel-surrogate is much lower, which is expected to
diffusivity (Skelland [18]) influence the spray evaporation process significantly.
p9 Vapor Correlation from Chung and
The heat of vaporization of the biodiesel-surrogate was
viscosity coworkers [19,20]
also calculated up to the critical point, and is plotted
p10 Vapor thermal Correlation from Chung and along with that of the diesel-surrogate in Fig. 3.
conductivity coworkers [19,20] Compared to the diesel-surrogate, the heat of
vaporization of the biodiesel-surrogate is lower at low
p11 Liquid Heat Interpolation of Lagrange
temperatures, while it becomes higher at high
capacity polynomials [21], group
temperatures. Since spray droplets are heated up
contribution [22]
quickly during the vaporization process in the
p12 Critical Group contribution [10], correlation combustion chamber, it is expected that the evaporation
properties based on 400 fuels [11] of the biodiesel-surrogate will be more affected by the
high temperature characteristics of the heat of
p13 Mixing rules Lee-Kesler equation [10], Lumped
vaporization.
for critical parameter continuous
properties of thermodynamics [23]
mixtures
 1.0 0.03
Biodiesel
0.8 0.025 Diesel

surface tension [N/m]

density [kg/L]

0.02
0.6
0.015
0.4
0.01
0.2 Biodiesel
0.005
Diesel
0.0
0
200 300 400 500 600 700 800
300 400 500 600 700
temperature [K] temperature [K]
Figure 2. Liquid density profiles for biodiesel and diesel Figure 4. Surface tension profiles of biodiesel and diesel
surrogate fuels. The density of biodiesel-surrogate was surrogate fuels.
calculated as in Ref. [8].

1.E+07 4.5

liquid heat capacity [J/kg-K]

Biodiesel
4.0
vapor pressure [Pa]

1.E+05 Diesel
3.5
1.E+03
3.0

1.E+01 2.5
2.0
1.E-01 Biodiesel
C14H30 1.5
1.E-03 1.0
300 400 500 600 700 200 300 400 500 600 700
temperature [K] temperature [K]
Figure 2. Vapor pressure profiles for biodiesel and diesel Figure 5. Profiles of liquid heat capacity for biodiesel and
surrogate fuels. diesel surrogate fuels.

500 0.01
heat of vaporization [kJ/kg]

Biodiesel
liquid viscosity [N-s/m^2]

400 Diesel Biodiesel

0.008
Diesel
300
0.006

200
0.004
100
0.002
0
200 300 400 500 600 700 800 0

temperature [K] 300 400 500 600 700

temperature [K]
Figure 3. Profiles of heat of vaporization for biodiesel Figure 6. Profiles of liquid viscosity for biodiesel and
and diesel surrogate fuels. diesel surrogate fuels.
 0.16 1.8E-04
Biodiesel
liquid thermal conductivity
0.14 1.6E-04

vapor viscosity [Pa-s]

Diesel 1.4E-04
0.12
1.2E-04
0.10
[J/m-s-K]

1.0E-04
0.08
8.0E-05
0.06
6.0E-05
0.04 4.0E-05 Biodiesel
0.02 2.0E-05 Diesel
0.00 0.0E+00
300 400 500 600 700 300 500 700 900 1100
temperature [K] temperature [K]
Figure 7. Profiles of liquid thermal conductivity for
Figure 10. Profiles of vapor viscosity for biodiesel and
biodiesel and diesel surrogate fuels.
diesel surrogate fuels.

0.1
0.005

vapor thermal conductivity

Biodiesel
vapor heat capacity [J/kg-K]

0.08 Diesel
0.004

0.06

[W/m-K]
0.003

0.04
0.002

Biodiesel 0.02
0.001
Diesel
0
0
300 400 500 600 700 800 900 1000
0 500 1000 1500 2000 2500 3000
temperature [K]
temperature [K]

Figure 8. Profiles of vapor heat capacity for biodiesel Figure 11. Profiles of vapor thermal conductivity for
and diesel surrogate fuels. biodiesel and diesel surrogate fuels.

Surface tension is one of the key properties considered

0.1 in spray breakup and collision/coalescence models.
Biodiesel Empirical correlations were used to obtain surface
0.08 Diesel tension of the biodiesel-surrogate. The surface tension
diffusivity [cm^2/s]

is a linear function of temperature, with little change with

the weighting factors of the different methyl esters. The
0.06 surface tension of the biodiesel-surrogate is about the
same as that for the diesel-surrogate at room
0.04 temperature, but it decreases slower with temperature.
In Fig. 4, the biodiesel-surrogate surface tension is
compared with that of the diesel-surrogate as a function
0.02 of temperature.

0 The heat capacity for methyl esters can be correlated as

300 400 500 600 700 800 900 1000 a function of the number of carbon atoms in the parent
carboxylic acid moiety [26]. Compared to diesel,
temperature [K] biodiesel’s heat capacity per unit mole is nearly 50%
higher at temperatures near boiling point. However,
Figure 9. Profiles of diffusivity in air for biodiesel and
when it is compared per unit mass, as used in the
diesel surrogate fuels at ambient pressure.
energy equation, the heat capacity of the biodiesel-
surrogate is lower than that of the diesel surrogate. This
implies that the biodiesel-surrogate droplets may be
heated faster than the diesel-surrogate droplets. The
liquid heat capacities of the two fuels are compared in
Fig. 5.
Liquid viscosity is considered in modeling drop internal
flow, drop breakup and wall film motion. The liquid
viscosity of the biodiesel-surrogate is higher than that of
the diesel-surrogate, especially at low temperatures
where most of the breakup processes take place in the
cylinder. Therefore, it is expected that the breakup
process is most affected by the viscosity difference.
Comparison of the viscosities of the two fuels is shown
in Fig. 6.
Liquid thermal conductivity is used in the present drop
interior model to calculate the heat transfer between the
drop interior and the surface where a transient
temperature distribution is assumed. The thermal
conductivity of the biodiesel-surrogate is slightly lower
than that of the diesel-surrogate, as shown in Fig. 7.
The vapor heat capacity of the fuel is important in
calculating the internal energy and temperature
distribution of gas mixtures surrounding the spray drops,
which substantially affects the transient heat transfer
from the surrounding gas mixture to the drop surface.
This is especially true where the fuel drops vaporize
rapidly so that the fuel/air mixtures become rich. The
vapor heat capacity of biodiesel was surrogated with that
for Methyl Oleate, which is available in the literature [27].
Its vapor heat capacity is slightly lower than that of the
diesel-surrogate over the temperature range of interest,
as shown in Fig. 8.
TRANSPORT PROPERTIES
The transport properties of the vapor phase, i.e.,
diffusivity, viscosity, and thermal conductivity, were
estimated for the soy biodiesel mixture at a number of
elevated temperatures and pressures, including above
the critical point [8].
The diffusivity for biodiesel vapor is much lower than that
for diesel. Note that, in the present study, the pressure
dependency of vapor diffusivity is taken into account
through the density variation in the mass diffusivity. The
viscosity of biodiesel vapor is slightly higher than that of
diesel while its thermal conductivity is lower than that of
diesel. Viscosity and thermal conductivity show little
dependency on pressure, thus only the temperature
dependency was considered in the present study.
Figures 9 to 11 show comparisons of the diffusivity,
viscosity and thermal conductivity of the two surrogate
fuels, respectively.
SENSITIVITY TO PHYSICAL PROPERTIES
As mentioned above, 11 physical properties were
considered to study the sensitivity of numerical
simulations of engine operation to the individual physical
properties of the biodiesel-surrogate. In order to
estimate the sensitivity to each property, only one
property was varied from the value of the base fuel to
that of the other fuel while all other properties were fixed
at those of the base fuel. Two ways of sensitivity
checking were considered; one considered the diesel-
surrogate as the reference and the properties were
changed individually from the diesel-surrogate (base) to
the biodiesel-surrogate and the other is from the
biodiesel-surrogate (base fuel) to the diesel-surrogate.
The energy conservation equation between the liquid
and vapor phases in the evaporation process is given as
eliq = evap + RT / W − Pv / ρ l − hvap
where eliq is the liquid internal energy, evap is the vapor
internal energy, R is the gas constant, T is the
temperature, W is the molecular weight, Pv is the vapor
pressure at temperature T, ρl is the liquid density, and
hvap is the heat of vaporization.
However, it should be noted that the vapor heat capacity
(involved through the vapor internal energy), heat of
vaporization, vapor pressure and liquid heat capacity
(involved through the liquid internal energy) are also
coupled through the Clausius-Clapeyron equation, i.e.,
⎛ dPvap ⎞ hvap
⎜⎜ ⎟⎟ =
⎝ dT ⎠ sat T (1 / ρ g − 1 / ρ l )
When any one of the properties considered in the
Clausius-Clapeyron equation is changed, the equality of
the energy equation is inevitably violated. Therefore,
adjustment must be made to one of the other properties
to maintain equality of the equation, as listed in Table 3.
Table 3. Properties adjusted with sensitivity variable.
Sensitivity property Adjusted property
Liquid heat capacity Heat of vaporization
Vapor heat capacity Heat of vaporization
Heat of vaporization Liquid heat capacity
Vapor pressure Liquid heat capacity
PHYSICAL SUB-MODELS
For simulating the spray processes and the mixing and
combustion of fuel/air mixtures in the cylinder, various
physical sub-models were employed in the KIVA-ERC-
CHEMKIN code which is based on KIVA3V Release 2
[28] coupled with the CHEMKIN II library [29]. The sub
models include ones related drop breakup, collision and
coalescence, drop deformation, drop evaporation, wall
impingement and vaporization, etc.
A hybrid primary break-up model [30] that is
computationally effective as well as comprehensive
enough to account for the effects of aerodynamics, liquid
properties and nozzle flows was employed. In this
model, the injected fuel “blobs” are tracked by a
Lagrangian method while the break-up of each blob is
calculated from considerations of jet stability from
Kelvin-Helmholtz (KH) instability theory. For the
secondary and further break-up processes, a Kelvin
Helmholtz (KH) – Rayleigh Taylor (RT) hybrid model [30]
was used.
A droplet collision model based on the stochastic particle
method [28] was used, in which the collision frequency is
used to calculate the probability that a drop in one parcel
will undergo a collision with a drop in another parcel,
assuming all drops in each parcel behave in the same
manner. The probability of coalescence is determined
considering the Weber number that includes the effects
of density and surface tension of liquid droplets.
Droplet deformation in terms of its distortion from
sphericity is modeled using a forced, damped harmonic
oscillator model, where the surface tension and viscosity
of the droplet are the major properties used in the
restoring force and damping terms, respectively [31].
Distortion of droplets affects the momentum change
between droplets and the ambient gas, and
subsequently drop velocities (or relative velocity
between the drop and the gas) that are the governing
parameters in the breakup and evaporation processes.
The droplet vaporization model [32, 33] considers the
droplet temperature range from flash-boiling conditions
to normal evaporation. The improved model accounts for
variable internal droplet temperatures, and considers an
unsteady internal heat flux with internal circulation, and a
new model for the determination of the droplet surface
temperature. The model uses an effective heat transfer
coefficient model for the heat flux from the surrounding
gas to the droplet surface. Also, the variable density of
the diesel-surrogate fuel as a function of temperature is
considered in the governing equations and the relevant
sub-models. The effective heat transfer coefficient
calculated in the model is also used to determine the
amount of fuel to be treated as vapor when the drop
surface temperature reaches the critical temperature
while the drop interior is still in sub-critical condition. The
detailed formulation is shown in Appendix A.
Effects associated with spray/wall interactions, including
droplet splash, film spreading due to impingement
forces, and motion due to film inertia were considered in
a wall film submodel [34], in addition to calculations of
film transport on complex surfaces with heating and
vaporization of the film, and separation and re-
entrainment of films at sharp corners.
In the 2-phase transport equations, droplets are treated
as point sources and the wall film fuel flow is not
resolved on the computational grid. Therefore, it is
assumed that the vaporized fuel in a computational cell
where droplets or wall film parcels exist mixes
completely with the gaseous mixture within the cell.
Thus, stratification of gaseous species within a single
cell is not resolved.
COMBUSTION MODELING
Detailed chemistry was employed by coupling the
KIVA3V (Release 2) with the Chemkin II library [29]. A
skeletal reaction mechanism for n-heptane fuel with 34
species and 77 reactions [35], which was modified for
hydrogen oxidation reactions and some key reactions of
the low temperature path of n-heptane to intermediate
hydrocarbon species from the mechanism of Patel et al.
[36], was used to calculate the detailed chemical kinetics
of combustion. Various n-heptane mechanisms have
been widely employed for diesel combustion calculations
by many researchers because of its similar ignition
characteristics to those of diesel fuel. In the present
study, the n-heptane mechanism was also used for
reaction calculations in each cell, but the physical
properties of the fuel were represented with those of the
surrogate fuels in the calculations of spray processes,
and in gaseous species mixing. For the calculation of
NOx formation, a 4 species (N, NO, N2O and NO2) and
9 reaction NOx mechanism was used that has been
reduced from the GRI NOx mechanism [37] and added
to the n-heptane reaction mechanism.
The same reaction chemistry mechanism was used for
the combustion calculations of both biodiesel and diesel
surrogate fuels. Therefore, the present work only
addresses differences in combustion that result from
differences in the fuel physical properties. Inclusion of
the effect of chemistry has been considered by Brakora
et al. [9].
A phenomenological soot model [38] modified from the
Hiroyasu soot model [39] was employed to predict soot
emissions. In the modified model, acetylene (C2H2) is
used as an inception species for soot formation, which
not only enables the soot model to be coupled with the
detailed chemistry calculation, but also improves the
soot emission predictions.
COMPUTATIONAL CONDITIONS
Simulations of combustion in heavy and light-duty diesel
engines with various injection timings were performed
for biodiesel and diesel surrogate fuels to study the
effects of differences of physical properties on
combustion. The physical properties of the biodiesel-
surrogate mentioned in the previous section were used
as the fuel properties in the simulations. The properties
of diesel surrogate fuel were represented by those of
tetra-decane (C14H30).
In order to study the sensitivity of mixture preparation
and combustion to the individual physical properties of
the fuel, 11 physical properties (refer to the previous
section) were varied between those of the biodiesel and
diesel surrogate fuels. In addition, simulations of
evaporation of single drops were performed under two
non-reacting flow conditions; stagnant and convective
flow. Assuming constant ambient conditions, the
effects of the transport properties of the fuel vapor were
not considered in the single drop cases. Spray
Table 4. Computational conditions.
1.2
Engine: 1.9 L light-duty engine
Bore x Stroke [mm] 82 x 90.4 1

normalized injection rate

Compression ratio 16.5
0.8
Engine speed [rev/min] 2000
7-hole,
injector 0.6
included angle=155 deg
Nozzle hole diameter [µm] 141 0.4
Injection timings [deg atdc] -20.0 ~ -6
Injection duration [degCA] 8.62 0.2
Injection amount [mg] 14.6
IVC temperature [K] 357, 373 0
IVC pressure [bar] 1.93, 2.93 0 0.2 0.4 0.6 0.8 1

Oxygen fraction @ IVC [%] 21, 15 normalized time

Computation crank angle
[deg atdc]
Engine: 2.4 L heavy-duty engine
Bore x Stroke [mm]
Compression ratio
Engine speed [rev/min]
injector
included angle=130 deg
Nozzle hole diameter [µm]
Injection timings [deg atdc]
Injection duration [degCA]
Injection amount [mg]
IVC temperature [K]
IVC pressure [bar]
Oxygen fraction @ IVC [%]
Computation crank angle
[deg atdc]
-132 ~ 112 Figure 13. Injection rate shape used for the small bore
light-duty engine simulations. Injection duration was 8.62
degCA for an engine speed of 2000 rev/min. Rates are
137.16 x 165.1
normalized by the maximum value during the injection.
16.2
1737
6-hole, simulations, injection timings were varied from -20 ~ -6
deg atdc that ranges from PCCI to conventional DI
192 modes. In the injection sweep, the same initial
-20.0 ~ -6 conditions were used for all simulations. The sensitivity
16.5 study was performed for the case with injection timing of
109 -6 deg atdc.
367
2.21 A representative computational grid for the small bore
21 light-duty engine is shown in Fig. 12. Sector grids (1/7th
-143 ~ 110 and1/6th sectors for the small and large bore engines,
respectively) were employed to save computation time.
A total of 32656 cells at BTDC were considered. 20 cells
were used for the 360/7 degree sector in the azimuthal
direction and 1.078 x 0.87 mm resolution was used for
the cells in the bowl region in radial and vertical
directions, respectively. At the time of injection, the
squish region has a resolution of 1.078 x 1.216 mm in
radial and vertical directions, respectively. The resolution
of the grid turned out to be within the grid-independence
range from extensive grid-resolution dependence
investigation.

It was concluded that a mesh resolution of ~ 1mm is

Figure 12. Vertical cross-section view of the
computational grid for the small bore light-duty engine.
combustion was also simulated in the sensitivity study
with all of the 11 physical species considered.
A small bore light-duty (1.9L) diesel engine with a
compression ratio of 16.5 [35] was used for the
simulations. In order to study the effects of boost
pressure and engine geometry, the same engine with a
boost pressure of 2.93 bar and a large bore heavy-duty
engine [33] were also simulated for the two fuels.
satisfactory. A total of 32656 cells at BTDC were
considered in the mesh shown in Fig. 12. 20 cells were
used for the 360/7 degree sector in the azimuthal
direction and 1.078 x 0.87 mm resolution was used for
the cells in the bowl region in the radial and vertical
directions, respectively. At the time of injection, the
squish region has a resolution of 1.078 x 1.216 mm in
the radial and vertical directions, respectively.
The fuel injection profiles were based on
measurements of diesel spray injections [35], as shown
in Fig. 13, and the same profile was used for the
different injection timings and different fuels.

The computational conditions are listed in Table. 4. For
single drop simulations, the ambient temperature and
pressure were fixed at 1000 K and 40 bar, respectively.
The initial drop size was 100 µm. For the engine
Due to the difference of physical properties (especially,
density, vapor pressure and bulk modulus) of biodiesel
from those of diesel, the biodiesel flow upstream of
nozzle exit may differ from that of diesel, and
subsequently, the injection rates of biodiesel sprays may
be altered. In the present study, however, the same
injection rate shape was used for the simulation of the drop size, biodiesel
biodiesel-surrogate spray injections in order to facilitate 1.6 1.6
drop size, diesel
the analysis of spray behavior differences between 1.4 surface fuel mass ftaction, biodiesel 1.4

fuel mass fraction @ surface

biodiesel and diesel surrogate fuels. The effects of

nomalized drop diameter

surface fuel mass ftaction, diesel
biodiesel physical properties on spray injection are left 1.2 1.2
for further investigation. 1 1

0.8 0.8
RESULTS AND DISCUSSION
0.6 0.6
SINGLE DROP SIMULATION 0.4 0.4

For initial assessment of the effect of fuel properties, the 0.2 0.2
evaporation of a single droplet was simulated under 0 0
stagnant and convective conditions with the ambient 0.00 0.02 0.04 0.06 0.08 0.10
pressure and temperature fixed at 1 bar, 800 K,
respectively. The initial drop size and temperature were time [sec]
set to 100 µm and 340 K, respectively. For the (a)
convective condition, the initial drop velocity was 5 m/s.

Figure 14 shows the variation of normalized drop 650

diameter, fuel mass fraction at the drop surface and drop
interior and surface temperatures for biodiesel and 600

drop temperature [K]

diesel surrogate fuel droplets. The biodiesel-surrogate
drop has a much longer lifetime than the diesel-
surrogate drop. Although the surface temperature of the
biodiesel-surrogate drop is higher than that of the diesel-
surrogate drop, the corresponding surface fuel mass
fraction is much lower than that of the diesel-surrogate
because the vapor pressure of the biodiesel-surrogate is
much lower than that of the diesel-surrogate at the same
temperature (refer to Fig. 2). Note that, during the
vaporization of a stagnant drop, the drop temperature
increases rapidly due to the heat transfer from the
ambient gases. The drop size increases as the drop
density decreases while the drop mass decreases. The
heating process lasts until the drop surface
temperatures become equal to the boiling temperature,
624.9 and 525.6 K for biodiesel and diesel surrogate
fuels, respectively. While the biodiesel-surrogate drop is
predicted to reach boiling evaporation, the diesel-
surrogate drop vaporizes in the normal evaporation
mode during the entire drop lifetime due to its much
faster evaporation rate than the biodiesel-surrogate. It is
notable that, under the typical in-cylinder gas conditions
of CI engines, the ambient gas pressure is likely to be
super-critical. In this case, the spray droplets do not
experience the boiling regime, but transcritical
vaporization is likely to occur.
The sensitivity of the drop vaporization to the individual
physical properties was calculated for stagnant and
convective conditions, and the normalized drop size
profiles are plotted in Fig. 15 for some of the parameter
cases. Since the ambient conditions are assumed to be
constant and stationary (no effect of the entrainment
velocity of the ambient gases was assumed, although
the decrease of drop momentum by the drag force was
taken into account for the convective cases) during the
drop lifetime, the effects of gas phase transport
properties are not considered in the sensitivity
simulations for single drops.
550
500
450
interior, biodiesel
400 surface, biodiesel
350 interior, diesel
surface, diesel
300
0.00 0.02 0.04 0.06 0.08 0.10
time [sec]
(b)
Figure 14. Predicted temporal profiles of drop conditions.
(a) drop diameter normalized by the initial drop diameter
(=100 µm) and fuel mass fraction at the drop surface, (b)
drop interior and surface temperatures. Ambient gas
pressure and temperature are 1 bar and 800 K,
respectively.
As can be seen in Figs. 15 (a) and (b), it turns out that
drop vaporization is not sensitive to variations of surface
tension (p3), liquid viscosity (p4), and heat of
vaporization (p6). It is expected that the surface tension
does not affect the vaporization of a single drop because
no break-up process is assumed. Differences in the
liquid viscosity and heat of vaporization between the
biodiesel and diesel surrogate fuels are relatively small,
thus the sensitivity to these properties is minimal.
In terms of the drop lifetime, the most sensitive property
was the vapor pressure (p2) in both cases. It is
interesting that the vapor pressure variation results in
almost the same drop lifetime as that of the diesel-
surrogate under the convective evaporation condition
without drop break-up. Vapor specific heat (p7) and the
 biodiesel, cainj= -20
1.2 p1 16 biodiesel, cainj= -15
p6
biodiesel, cainj= -10
biodiesel biodiesel, cainj= -6
1 14
nomalized drop diameter

diesel, cainj= -20

p2 p5 diesel, cainj= -15

pressure [MPa]
0.8 12
-20 diesel, cainj= -10
diesel, cainj= -6
p7 10
0.6
p11
0.4 8
diesel -6
0.2 6
p3, p4
0 4
0.00 0.02 0.04 0.06 0.08 0.10 -20 -10 0 10 20 30
crank angle [deg atdc]
time [sec]

(a) Figure 16. Effects of physical property differences on

combustion in a large bore heavy-duty engine. Injection
1.2 timings were varied from -20 to -6 deg atdc. Solid lines
p1
p6
are for the biodiesel-surrogate and dotted lines are for
1 the diesel-surrogate.
nomalized drop diameter

biodiesel

0.8
p2
0.6 p7
0.4
diesel
0.2 p3, p4
0
0.00 0.01 0.02 0.03
time [sec]
(b)
Figure 15. Sensitivity of single drop vaporization to
individual physical properties listed in Table 1. (a)
stagnant drop vaporization, (b) convective drop
vaporization with initial drop velocity of 5 m/s. Baseline
properties were set to those of the biodiesel-surrogate
and changed individually to the corresponding the
diesel-surrogate property.
liquid density (p1) were predicted to be the second most
sensitive properties.
It is notable that use of the liquid specific heat of the
diesel-surrogate for that of the biodiesel-surrogate (see
Fig. 5) slows down evaporation such that the drop life
time becomes longer than that for the biodiesel-
surrogate case. Vapor pressure, which is the most
different property between the biodiesel and diesel
surrogate fuels (refer to Fig. 2), governs the fuel mass
fraction at the drop surface, and thus the evaporation
until the boiling temperature (or critical temperature
under supercritical ambient pressure conditions) is
reached. The fuel vapor specific heat (p7) becomes an
important factor when the fuel drop vaporizes rapidly
near the boiling regime because the temperature
distribution near the drop surface is significantly affected
by the specific heat of the gas mixture that includes a
large fraction of fuel vapor supplied from the drop
p11
surface. Therefore, variation of vapor specific heat alters
the heat transfer from the surrounding gas mixtures.
p5 Liquid density (p1) change mostly affects the swelling of
the drop, which implies that the sensitivity to this
property may be significantly coupled to the breakup,
collision/coalescence, and drop deformation processes
in spray injection cases.
0.04 0.05 0.06 SPRAY SIMULATIONS
Simulations of biodiesel and diesel surrogate sprays
injected into an engine cylinder were performed for three
different operating conditions. Two different piston bowl
geometries and two boost pressures were considered so
as to compare the effects of spray impingement and
ambient pressures. Due to the sufficiently large bore of
the heavy-duty engine, spray impingement on the
cylinder walls is minimized. By comparing the two cases
with different boost pressures for the same bowl
geometry of the 1.9 L light-duty engine, the effects of
physical property differences due to boost pressure
differences can be examined.
In Fig. 16, pressure profiles of combustion of biodiesel
and diesel surrogate fuels in the large bore engine are
compared for four different injection timings. Earlier
injection timing allows more time for vaporization and
mixing before ignition. This results in smaller differences
of ignition timing than for cases with later injection
timings. Note that, since the same combustion model
was used for both fuels, the differences of ignition
timings are only due to the effects of the physical
property differences of the fuels on the mixture
preparation process. Fuel sprays that are injected into
an already ignited gas mixture meet higher temperature
gases, and thus their vaporization is further enhanced.
Therefore, it is expected that the effects of the physical
property differences become less important in terms of
their effect on the peak cylinder gas pressure as
injection timings are advanced.
 biodiesel diesel

biodiesel diesel
(a)
(a)

biodiesel diesel

biodiesel diesel
(b) (b)

biodiesel diesel

Figure 17. Distributions of temperature and drop (c)

locations at 20 deg atdc in the plane of the spray for
injection timings of (a) –20 deg atdc and (b) –6 deg atdc.
Simulated engine is the large bore heavy-duty engine.
biodiesel diesel
biodiesel, cainj= -20
13 biodiesel, cainj= -15
12 biodiesel, cainj= -10
(d)
biodiesel, cainj= -6
11
diesel, cainj= -20
pressure [MPa]

10 diesel, cainj= -15

9
-20
8
7
6 locations in the plane of the spray for two different
5 -6
4
-20 -10 0 10 20
crank angle [deg atdc]
Figure 18. Effects of physical property difference on
combustion in a small bore light-duty engine. Injection
timings were varied from -20 to -6 deg atdc. Solid lines
are for the biodiesel-surrogate and dotted lines are for
the diesel-surrogate.
The coupled effects of injection timing and physical
property differences can be seen in the distributions of
temperature and drop locations shown in Fig. 17. For the
injection timing of –20 deg atdc, the spray drops
vaporize well and fuel vapor mixes well with air in both
cases. It is seen that the air in the entire cylinder region
is utilized in the combustion even though the distribution
of high temperature regions is a bit different due to the
different vaporization history of the sprays in the two fuel
cases.
However, for the injection timing of –6 deg atdc, more
droplets are seen, and the high temperature zones tend
diesel, cainj= -10
diesel, cainj= -6
Figure 19. Distributions of temperature and drop
injection timings. (a) at crank angle -4 deg atdc with
injection at –20 deg atdc, (b) at crank angle +20 deg
30
atdc with injection at –20 deg atdc, (c) at crank angle +4
deg atdc with injection at –6 deg atdc, and (d) at crank
angle +20 deg atdc with injection at –6 deg atdc. The
simulated engine is the small bore light-duty engine.
to move to the outer region of the piston bowl and the
squish region in the biodiesel-surrogate case.
When the small bore light duty diesel engine with a
similar compression ratio (16.5) was simulated, the
effects of injection timing variation were found to be
complicated by spray-wall interactions. Thus, the
operating conditions for the engine were chosen to
highlight the effects of spray breakup and spray-wall
interactions. Compared to the large bore case, the
sprays are expected to have poorer breakup
characteristics (the ambient gas density at the time of
injection is lower) and more wall impingement (maximum
available distance for penetration before impingement is
much shorter). Figure 18 shows the pressure profiles of
combustion of biodiesel and diesel surrogate fuels in the
light-duty engine with a IVC gas pressure of 1.93 bar.
For the injection timings considered in this study, the
trend of ignition timing differences with injection timing
variation are seen to be similar to those of the large bore
 biodiesel, cainj= -20
18 biodiesel, cainj= -15
biodiesel, cainj= -10
16 9.5
biodiesel, cainj= -6
diesel
14 -20 diesel, cainj= -20
9.0 p1
diesel, cainj= -15
pressure [MPa]

diesel, cainj= -10 p2 biodiesel

12 8.5

pressure [MPa]
diesel, cainj= -6
p3
10 8.0
p7
7.5
8 -6 p4
p11
6 7.0
p6
4 6.5
p5, p8,p9,p10
-20 -10 0 10 20 30
6.0
crank angle [deg atdc] 0 5 10 15 20

Figure 20. Effects of physical property difference on crank angle [deg atdc]
combustion in a small bore light-duty engine operated
(a)
under boost pressure (Pivc=2.926 bar). Injection timings
were varied from -20 to -6 deg atdc. Solid lines are for 1
the biodiesel-surrogate and dotted lines are for the

CA50 difference [deg CA]

diesel-surrogate. 0

-1
engine, but the differences of ignition timings and peak
cylinder pressures are predicted to be larger. Therefore, -2
it can be stated that the effects of physical property
differences become more significant at operating -3
conditions where more spray impingement is expected.
In order to confirm the argument, in-cylinder spray -4
distributions for the two fuel cases are shown in Fig. 19, te re

va eat
liq ion
su pr sity

nt d

liq d
p. ff
p. c
va Cp
liq isc

od p

l
po en l

se
se

va Vis
la Con

n
va . Di
together with the corresponding temperature fields for

Bi C
ce su

Co
ns

h
.V

ie
ie

p.

.
rfa es

p
D
d

.
two injection timings.

te
r
va

In the case with earlier injection timing (-20 deg atdc), it

is expected that more spray droplets impinge on the (b)
walls (note that the ambient gas density at the time of
injection is lower than in later injection cases, thus the 100
liquid length is longer and the drop sizes after breakup
vaporized fuel @ EOI [%]

are bigger). However, earlier injection also allows a 90

longer time for fuel vaporization and fuel/air mixing in the
high temperature environment before ignition occurs,
which compensates for increased wall impingement. 80
Investigation of cases with various vapor pressures
indicated that the competition between the two effects 70
depends on the vapor pressures of the fuel (results not
shown). For the vapor pressure of the biodiesel- 60
surrogate used in the present study, the overall spray
impingement on the walls was predicted not to vary
va e at
te re
liq ion
rfa es y

liq d
nt d

p. ff
p . sc
va Cp
liq isc

od p

l
d el

se
su pr sit

la Con

n
va . Di

Bi C
ce su
s

va Vi
Co
ns

h
.V

ie
or e n
ie

p.

much for the injection timings considered in this study,

p
D

.
te

as seen in Fig. 19..

p
va

When the ambient gas density at the time of injection is (c)

increased to promote spray breakup by elevating the
boost level, it is evident from Fig. 20 that the reduced
wall impingement helps form a better-mixed charge and
the effects of physical property differences become less
dependent on the injection timings. Figure 20 shows
very similar trends to those of the large bore engine (Fig.
16) in terms of the pressure profiles for the combustion
of the biodiesel and diesel surrogate fuels for the various
injection timings.
Figure 21. Sensitivity of combustion to individual
physical properties. (a) Profiles of in-cylinder gas
pressure near the time of ignition, (b) crank angle of
50% heat release point compared to the baseline, and
(c) vaporized mass at the time of end of injection
normalized by the total injected fuel. Base fuel is the
biodiesel-surrogate. Small bore light-duty engine
operated at the lower boost pressure. Injection timing
was –6 deg atdc.
 9.5 Soot, biodiesel
diesel 0.14 140
Soot, diesel
9
0.12 NOx, biodiesel 120
p3, p4, p5, p6, p11
8.5 NOx, diesel
pressure [MPa]

0.1 100

Soot [g/kg-f]

NOx [g/kg-f]
8
0.08 80
7.5 p7
0.06 60
7
p1
0.04 40
6.5 p2 biodiesel
0.02 20
6
0 5 10 15 20 0 0
crank angle [deg ATDC] -25 -20 -15 -10 -5 0
start of injection command [deg atdc]
(a)
4.0 Figure 23. Predicted emissions of the biodiesel and
diesel surrogates for various injection timings. The small
CA50 difference [dgeCA]

3.5
3.0 bore light-duty engine with the lower boost pressure was
2.5 simulated
2.0
1.5
The sensitivity of the engine simulations to the individual
1.0 physical properties was investigated by replacing one
0.5 property of the base fuel with that of the other. Two
0.0 sensitivity runs with each of the two fuels set to the
properties of the base fuel were performed. All of the 11
te r e

va a t
liq ion
su pr ity

liq d
nt d

p. ff
p. c
va Cp
liq isc

od p

l
de e l

se
va Vis

physical properties were considered in the study.

l a on

va Di

Bi C
he
ce su
or n s
s

Co
ns
.V

ie
ie

p.
.C

.
p.
rfa es
D

te

Figure 21 shows the results of the sensitivity simulations

p
va

in terms of the pressure profiles near the time ignition,

(b) the crank angle of 50% mass burnt, and the vaporized
100
fuel mass at the end of injection. In this case, the base
fuel was the biodiesel-surrogate. The small bore light-
vaporized fuel @ EOI [%]

duty engine operated at the lower boost pressure was

90 simulated with injection timing of –6 deg atdc.

80 From the comparison of the results of the biodiesel and

diesel surrogate combustion, it is seen that no single
70
property has a dominant effect on the combustion
characteristics. However, the effects of the individual
properties are predicted to be significant.
60

As in the single drop vaporization cases (refer to Fig.

va at
te re
liq ion
su r pr sity

liq d
nt d

p ff
p . sc
va Cp
liq isc

od p

l
po den l

se
se

l a on

n
va Di

Bi C
he
ce su

va . Vi
Co
ns
.V

ie
ie

p.
.C

15), the liquid density (p1) and vapor heat capacity (p7)
p.
rfa es
D

te

are predicted to be very influential in the engine

va

combustion cases, as well. It is interesting that the vapor

(c)
Figure 22. Sensitivity of combustion to individual
physical properties. (a) Profiles of in-cylinder gas
pressure near the time of ignition, (b) crank angle of
50% heat release point compared the baseline, and (c)
vaporized mass at the time of end of injection
normalized by the total injected fuel. Base fuel is the
diesel-surrogate. Small bore light-duty engine with
cr=16.5. Injection timing was –6 deg atdc.
pressure does not seem to have as dominant an effect
on the combustion as in the single drop cases. It is
notable that the surface tension change (p3) advanced
the ignition timing significantly. As can be seen from the
vaporized fuel mass at the end of injection shown in Fig.
21 (c), the reduction of surface tension from that of the
biodiesel-surrogate to that of the diesel-surrogate affects
the breakup process, resulting in a smaller average drop
size, and this substantially enhances vaporization.
Although the vaporized mass in the case of density (p1)
variation is increased up to 92% of the diesel-surrogate
case by the end of injection, its ignition timing and 50%
mass burning point are still much more retarded than
that of the diesel-surrogate, This indicates that the
overall combustion behavior is described not by a single
property effect but by the coupled effects of all of the
properties.
It is also interesting that the variation of individual
properties considered here does not always seem to
affect the combustion in the direction toward the diesel-
surrogate case. For example, it was predicted that the
change of latent heat (p6) and liquid heat capacity (p11)
slowed down the evaporation process and retarded the
ignition timing and the 50% mass burning point most.
With the properties of the diesel-surrogate as the
baseline, the results of the sensitivity simulations that
were obtained for the same operating conditions as used
for the biodiesel-based case are shown in Fig. 22. Vapor
pressure (p2) was again the most influential property in
terms of its effect on ignition timing, while the 50%
burning point was most sensitive to the density change
(p1). It is interesting that the 50% burning points were
later than those of the diesel-surrogate for all the
sensitivity runs considered in this case. Overall, the
sensitivity of the engine combustion calculations to the
individual physical properties was much less than that in
the biodiesel-based case. Therefore, it does not seem to
be appropriate to use the properties of the diesel-
surrogate for spray combustion simulations of the
biodiesel-surrogates with only some of the properties
replaced with those of the biodiesel-surrogate. Accurate
estimation of as many individual physical properties of
biodiesel as possible is desirable for reliable predictions
of biodiesel fueled engine operation.
The soot and NOx emissions of the two fuel cases are
compared in Fig. 23. As the injection timing is retarded,
ignition timings are delayed and the peak values of the
local maximum and average temperatures decrease.
This results in deceased NOx emissions and a slight
increase in soot emissions. However, the predictions of
the NOx and soot magnitudes do not agree with
experimental observations that NOx increases and soot
decreases with increasing biodiesel fraction [2,3,7].
These observations probably result from differences in
the chemical oxidation mechanisms of diesel and
biodiesel, which were not modeled in the present study.
The effect of reaction chemistry differences between the
two fuels is under investigation using a reduced kinetics
mechanism for a biodiesel surrogate fuel [9].
Nonetheless, the usefulness of the present
computational predictions for explaining the effects of
the physical property differences is well demonstrated in
the present study.
SUMMARY AND CONCLUSIONS
Using the physical properties of the biodiesel-surrogate
fuels obtained from accurate compilations of the
individual components, numerical simulations of
combustion in small and large bore compression ignition
engines were performed and compared with
corresponding results from diesel fueled engine
simulations. The same reaction mechanism was used
for the two fuels in order to separate chemistry effects
from physical property effects. Three different operating
conditions were considered to study the coupled effects
of the physical property differences and spray injection
conditions. Also, the effects of injection timing on
combustion phasing for the two fuels were investigated.
The sensitivity of combustion calculations to the
individual properties was also examined for non-reacting
single drop evaporation and engine spray combustion.
Based on the results, the following conclusions were
drawn.
1. Differences of the physical properties between the
biodiesel and diesel surrogate fuels significantly affect
in-cylinder mixture conditions before ignition, as well as
the subsequent combustion process. Biodiesel
properties tend to slow down vaporization, increase fuel
impingement on the walls, delay the start of ignition, and
lower the peak in-cylinder gas pressure.
2. The effects of physical property differences on mixture
preparation tend to be reduced as the injection timing is
advanced. However, the injection timing effects are
strongly coupled with the extent of fuel impingement on
the combustion chamber walls.
3. From the single drop evaporation results, the liquid
density and vapor pressure were found to be the most
influential properties among the 8 liquid phase fuel
properties considered in that study.
4. The results from the engine combustion study indicate
that vapor pressure differences do not affect the
simulations as much as would be expected from single
drop studies due to the competing effects of other fuel
properties. When the physical properties of the diesel-
surrogate fuel were chosen as the baseline values,
calculations of spray combustion were found to be much
less sensitive to changes in individual property values
corresponding to those in the biodiesel-based case. This
indicates that it is important to accurately specify all of
the physical properties for biodiesel fuel, since they have
a coupled effect.
5. No single physical property explained the differences
seen in the ignition delay between the biodiesel and
diesel surrogate fuels. The overall differences in
combustion behavior are due to the coupled effects of
differences of multiple properties rather than a single
dominant property.
6. Replacement of the physical properties alone may
not capture the emission characteristics associated with
biodiesel-fueled engine operation reported in literature.
Therefore, an appropriate chemistry mechanism such as
that of Brakora et al. [9] needs to be incorporated for
accurate prediction of emissions.
ACKNOWLEDGMENTS
This research was partially sponsored by the Laboratory
Directed Research and Development Program of Oak
Ridge National Laboratory (ORNL), managed by UT-
Battelle, LLC for the U. S. Department of Energy under
Contract No. DE-AC05-00OR22725. The authors thank
ORNL for funding support.
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29. Kee, R.J., Rupley, F.M., Miller, J.A., “CHEMKIN-II: A
FORTRAN Chemical Kinetics Package for the Analysis
of Gas Phase Chemical Kinetics,” Sandia Report SAND
89-8009, 1989.
30. Beale, J.C., and Reitz, R.D., “Modeling Spray
Atomization with the Kelvin-Helmholtz/Rayleigh-Taylor
Hybrid Model,” Atomization and Sprays, 9, 623-650,
1999.
31. Liu, A.B., Mather, D., Reitz, R.D., “Modeling the
Effects of Drop Drag and Breakup on Fuel Sprays,” SAE
930072, 1993.
32. Ra, Y., and Reitz, R.D., “A Model for Droplet
Vaporization for Use in Gasoline and HCCI Engine
Applications,” Journal of Engineering for Gas Turbines &
Power, 126(2), 422-428, 2004.
33. Ra, Y. and Reitz, R.D., “The Application of a Multi-
Component Vaporization Model to Gasoline Direct
Injection Engines,” Int. J. of Engine Research, 4(3), 193-
218, 2003.
34. O'Rourke, P.J., and Amsden, A. A., “A spray/wall
interaction submodel for the KIVA-3 wall film model,”
SAE 2000-01-0271, 2000.
35. Opat, R., Ra, Y., Gonzalez, M.A., Krieger, D., R.,
Reitz, R.D., Foster, D. E., Durrett, R.P., and Siewert,
R.M., “Investigation of Mixing and Temperature Effects
on HC/CO Emissions for Highly Dilute Low Temperature
APPENDIX A. A model of transcritical droplet
vaporization.
During the lifetime of drop evaporation at supercritical
ambient conditions, the vapor pressure of a liquid droplet
at a subcritical liquid temperature cannot exceed the
ambient pressure, thus it cannot be subjected to boiling
evaporation. However, when droplets are heated by heat
transfer from the surrounding gases at supercritical
conditions, which is possible under diesel condition, the
surface temperature of the droplet can reach the critical
mixing temperature, while the temperature of the drop
interior remains sub-critical. In this case, the phase
change near the critical mixing line on a phase
equilibrium plot is very complex and involved due to high
pressure gas absorption and non-ideal gas behavior. In
order to model the phase change of liquid fuel drops
under transcritical conditions, a simple model that
employs the concept of effective radius of phase change
was used to estimate the amount of fuel to be treated as
vaporized during a given time step during the
evaporation calculation.
The assumptions made in the model include; 1) the
critical mixing line is independent of ambient pressure,
i.e., the critical mixing temperature is equal to the critical
temperature. 2) no absorption of gases into the liquid
drop is assumed. 3) the droplet and the surrounding gas
mixtures are bounded by a sharp phase transition
boundary. 4) the density of the liquid drop interior is
uniform and is evaluated at the average drop interior
temperature. 5) only the temperature gradient within the
drop-gas interface is considered in evaluation of heat
transfer into the drop interior. 6) a quasi-steady state
vaporization process is assumed.
The effective radius of a droplet beyond which the liquid
is regarded vaporized is calculated from the
characteristic length of heat transfer at the drop surface
that is at the critical temperature. From dimensional
analysis, the characteristic length of heat transfer, lc, can
Combustion in a Light Duty Diesel Engine,” SAE 2007-
01-0193, 2007.
36. Patel, A., Kong, S.C., and Reitz, R.D., “Development
and Validation of a Reduced Reaction Mechanism for
HCCI Engine Simulations,” SAE 2004-01-0558, 2004.
37. http://www.me.berkeley.edu/gri_mech/
38. Kong, S.C., Sun, Y., and Reitz, R.D., “Modeling
Diesel Spray Flame Lift-Off, Sooting Tendency and NOx
Emissions Using Detailed Chemistry with
Phenomenological Soot Model,” Journal of Gas Turbines
and Power, 129, 245-251, 2007.
39. Hiroyasu, H. and Kadota, T., “Models for
Combustion and Formation of Nitric Oxide and Soot in
DI Diesel Engines,” SAE 760129, 1979.
40. Araújo, M.E., Meireles, M.A.A., “Improving phase
equilibrium calculation with the Peng-Robinson EOS for
fats and oils related compounds/supercritical CO2
systems.” Fluid Phase Equilibria 169, 49-64, 2000.
be determined from the thermal diffusivity, α (= k / ρcv ) ,
and a characteristic heating time, τc, i.e.,
k
l c ~ ατ c = τc A-(1)
ρc v
where k and ρ are the thermal conductivity and density
of the liquid droplet, respectively, evaluated at the
interior drop temperature.
The characteristic heating time can be obtained from the
elapsed time to heat up the entire drop mass from the
initial temperature to final temperature assuming no
critical phase change from the drop surface and given
the heat flux from the drop surface to the drop interior.
The energy balance equation for this heating process is
given as
(Td , f − Td )
ρVcv ~ Ah f ,eff (Ts − Td )
τc
or
rd (Td , f − Td )
τ c ~ ρcv A-(2)
3 h f ,eff (Ts − Td )
where V is the volume of the drop, cv is the specific heat
of the liquid drop, Td,f is the final drop temperature after
heating, Td is the initial drop temperature, A is the drop
surface area, hf,eff is the effective heat transfer coefficient
that takes the effects of internal circulation of the liquid
drop into account, rd is the drop radius, and Ts is the
drop surface temperature, which is equal to the critical
temperature. Therefore, the effective radius of phase
change is determined using a model constant, χ, as
 k r (Td , f − Td )
l c ~ ατ c = χ ρcv d
ρcv 3 h f ,eff (Ts − Td )

rd k (Td , f − Td )
=χ A-(3)
3h f ,eff (Ts − Td )

A constant value of χ=0.05 was used, in the present

study. The transcritical vaporization model was
combined with the evaporation model reported in Ref.
[32].

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