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Article history:
Received 20 August 2014
Received in revised form
15 March 2015
Accepted 3 April 2015
Available online 28 April 2015
This paper analyzes published works on the emission models of diesel and BD1 fuels. To the best our
knowledge, this is the rst comprehensive survey that reviews various modeling aspects of soot emitted
from the combustion of diesel and BD fuels. The pros and cons of past and recent soot models, the
chronological advancement of diesel combustion chemistry, and soot modeling approaches are highlighted in this review. Soot models are divided into three main groups of empirical, semi-empirical, and
detailed soot model. Phenomenological model is also explored as a soot model which is one of the most
extensively investigated soot models in recent years. Soot formation mechanism is discussed with an
emphasis on their molecular structure. In a vast majority of the papers reviewed, acetylene was used as a
soot precursor, and also as a reactant for soot mass growth and aromatics formation in diesel soot
modeling studies. Thus, it is recommended that the formation and consumption of acetylene and
aromatic compounds should be included in the diesel soot modeling. For BD, aromatic compounds are
found at very low concentrations during the combustion, so the contribution of aromatic compounds to
soot formation may be reduced or excluded in BD soot modeling. Unlike diesel, oxygen in BD fuels is
found very important in soot oxidation, thus, formation and consumption of oxygen molecules, radicals
and OH2 should be incorporated in the soot modeling as well. Finally, regardless of their structures,
simple molecules such as MB3 and MD4 are found practical as BD surrogates in many modeling papers.
Published by Elsevier Ltd.
Keywords:
Soot formation
Particulate matter
Combustion modeling
Precursor formation
Oxygenated fuel
Contents
1.
2.
3.
4.
Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Soot composition and structure . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Soot formation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
3.1.
Precursors for soot formation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
3.2.
Nucleation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
3.3.
Mass growth . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
3.4.
Coagulation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
3.5.
Oxidation process . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Modeling . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
4.1.
Empirical and semi-empirical soot models . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
4.2.
Recent studies on soot modeling with emphasis on phenomenological studies . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
4.3.
Soot formation mechanism from oxygenated fuels . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Corresponding author. Tel.: 1 419 530 8084; fax: 1 419 530 8086.
E-mail address: dong.kim@utoledo.edu (D.-S. Kim).
1
Biodiesel.
2
Hydroxide bonds.
3
Methyl butanoate.
4
Methyl decanoate.
http://dx.doi.org/10.1016/j.rser.2015.04.019
1364-0321/Published by Elsevier Ltd.
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5. Conclusion . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 644
Acknowledgement. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 645
References . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 645
1. Introduction
Particulate matter.
3. Soot formation
The formation of soot is a complex process, an evolution of
matter in which a number of molecules undergo many chemical
and physical reactions within a few milliseconds. It is still not
637
Fig. 1. (a) SEM image of soot aggregates in diesel exhaust collected from a Toledo
Area Regional Transit Authority (TARTA) bus (b) Substructure of a soot particle (c1)
Microstructure of diesel soot particles [26] (c2) HRTEM image of collected soot
from a combustion chamber.
Fig. 3. Schematic diagram of the soot formation step process from gas phase to solid agglomerated particles in ve steps [25].
638
happens all the time during and after soot formation. Oxidizing
elements are O, O2, and OH under fuel-rich conditions, but in fuellean media H2O, CO2, NO, N2O, and NO2 are also possible oxidants
[19]. More oxidation models in which oxidants other than O2 are
involved are presented elsewhere [19,40].
A comprehensive review for the fundamentals of soot formation mechanism is beyond the scope of this review. More in-depth
reviews were provided by earlier studies [16,17,24,28].
4. Modeling
Soot mechanism is difcult to be mathematically modeled
because of the large number of primary components of diesel
fuel, quite complex combustion mechanisms, and the heterogeneous interactions during soot formation [41].
Soot models are broadly categorized into three subgroups
[42]. Empirical (equations that are adjusted to match experimental soot proles), semi-empirical (combined mathematical
equations and some empirical models which used for particle
number density and soot volume and mass fraction), and
detailed theoretical mechanisms (covers detailed chemical
kinetics and physical models in all phases) are usually available
in literatures for soot models.
Empirical models use correlations of experimental data to
predict trends in soot production [4345]. Empirical models are
easy to implement and provide excellent correlations for a given
set of operating conditions. However, empirical models cannot be
used to investigate the underlying mechanisms of soot production.
So, these models are not exible enough to handle changes in
operating conditions. They are only useful for testing previously
established designed experiments under specic conditions.
Second, semi-empirical models solve rate equations that are
calibrated using experimental data [43,46,47]. Semi-empirical
models reduce computational costs primarily by simplifying the
chemistry in soot formation and oxidation. Semi-empirical models
reduce the size of chemical mechanisms and use simpler molecules, such as acetylene as precursors.
Detailed theoretical models use extensive chemical mechanisms containing hundreds of chemical reactions in order to predict
concentrations of soot. Detailed theoretical soot models contain all
the components present in the soot formation with a high level of
detailed chemical and physical processes.
Such comprehensive models (detailed models) usually take
high nancial burden for programing and operating, and much
computational time to produce a converged solution. On the
other hand, empirical and semi-empirical models ignore some
of the details in order to make complex model simple and to
reduce the computational cost and time. Thanks to recent
technological progress in computation, it becomes more feasible
to use detailed theoretical models and obtain more realistic
results. However, further advancement of comprehensive theoretical models must be preceded by the more detailed and
accurate formation mechanisms.
On the other hand, models that are based on a phenomenological description have found wide use recently. Phenomenological
soot models, which may be categorized as semi-empirical models,
correlate empirically observed phenomena in a way that is consistent with the fundamental theory, but is not directly derived
from the theory. Phenomenological models use sub-models developed to describe the different processes (or phenomena) observed
during the combustion process. These sub-models can be empirically developed from observation or by using basic physical and
chemical relations. Advantages of phenomenological models are
that they are quite reliable and yet not so complicated. So, they are
useful, especially when the accuracy of the model parameters is
639
dt
dt
dt
dmsf
Af mf g P 0:5 e Esf =RT
dt
dmsc
Po
Ac ms 2 P 1:8 e Esc =RT
dt
P
where msf is the mass of the formed soot, and mfc is the mass of
oxidized soot. Esf and Esc are activation energies of soot formation
640
and Khan et al. [50,65] presented ones of the earliest models for
the prediction of soot production from a diesel engine, variety of
soot models with different levels of complexity have been proposed and applied to soot formulation.
As mentioned earlier soot formation and oxidation are very
complex, and it is not possible to exactly model a complex process
only with simplied models. Unlike the empirical and semiempirical models which extremely simplify the soot formation
process, the detailed model describes the formation, growth, and
oxidation of soot with a detailed chemical reaction mechanism.
The extremely high demand of computing time of detailed soot
models makes them unrealistic for simulation of diesel engine
combustion. Hence, most of the investigations conducted in a real
conguration such as multidimensional diesel engines utilize
coarse modeling schemes to take advantage of easy implementation and low computational cost. This section reviews the published papers that focused on the detailed models and those with
the emphasis on phenomenological methods.
With recent advances in computer technology and developments in mathematical sub-models, it is now possible to
obtain useful predictions and visualizations of complex systems. Therefore, numerical simulation of such complex systems
is considered in many areas. In soot modeling, numerical
simulations can also be divided into two main classes: phenomenological modeling and multidimensional CFD modeling.
In phenomenological modeling, the spatial variations are often
simplied by zero-dimensional or one-dimensional models,
while multidimensional modeling is designed to take into
account all the spatial variations of reactive uid ow in diesel
engines simultaneously [26]. In order to improve the accuracy
and predictability, phenomenological multi-step soot models
have been implemented in many empirical, semi-empirical and
detailed models. In other words, phenomenological models
describe the complex process of soot formation and oxidation
in terms of several global steps that are particularly advantageous for practical combustion simulations.
In 1994, Fusco et al. [66] proposed a phenomenological
soot model to overcome some limitations of the previous soot
models for combustion conditions of a diesel engine. The
model accounts for the number of carbon atoms of the major
constituent molecules in the fuel and incorporates the physical process of inception, surface growth, coagulation and
oxidation into the eight-step phenomenological soot model.
They also compared their model with the existing two-step
empirical models and criticized the non-applicability of the
two-step empirical models for a wide range of operation
conditions in diesel engines. The model consists of four
differential equations balancing between the rates of particle
number change, soot precursor radicals, acetylene and soot
volume fraction. Just like the previous formulations, Arrhenius-type rate expression has been used for most of the
Inert products
(3)
(1)
Pyrolysis
Oxidation
Soot precursor
radicals
Inert products
Inception
(5)
Fuel
(2)
(4)
Oxidation
Oxidation
Soot
particles
(6)
Growth species
(acetylene)
(7)
Surface
growth
(8)
Coagulation
Soot
particles
Inert products
Fig. 4. Schematic diagram of eight-step phenomenological soot model presented
by Fusco et al. [66].
develop a nine-step model [67]. The nine-step model had a fundamental weakness which is still unable to express the role of fuel
composition and structure whereas each of the acetylene formation rates is reported to be dependent on fuel structure [25].
Conventional diesel fuel contains around 3035% PAHs, and
numerous studies in recent years have demonstrated that aromatics such as PAHs play a key role in the soot formation process
in diesel engines [68,69]. Idicheria and Pickett [69] focused on the
role of PAH in soot formation in diesel combustion. They came to
the conclusion that PAH chemistry might play an important role
both for accurate prediction of soot mass and distribution. Therefore, the chemical kinetic mechanisms of the mixture of n-heptane
and aromatics (to present as a diesel surrogate) included in recent
modeling studies are considered more accurate to simulate soot
formation than previous models. Since it is not practically possible
to have kinetic reaction mechanisms for all of the hundreds or
even thousands of species present in conventional diesel fuel,
n-heptane is used in many modeling studies of diesel combustion
as a diesel surrogate [30,70,71]. N-heptane has a cetane rating of
56 that is typical of ordinary diesel fuels, and that is why the
combustion process in diesel engines has often been simulated
using n-heptane as a surrogate diesel fuel [71].
In Tao et al.'s [70] model, diesel fuel is assumed to be singlecomponent, and its oxidation chemistry is represented only by the
n-heptane kinetics. The chemical mechanism simplied to a size of
65 species and 273 elementary reactions. Here formation reactions
of PAHs (up to few aromatic rings) from acetylene were considered
as initiator for soot formation in soot modeling.
In 2002, Frenklach assumed the formation and growth of
PAHs as the rst step in soot formation [37]. In this model, the
particles grow via surface reactions similar to the growth reactions for PAHs, i.e., mainly by the HACA mechanism. When
particles collide with each other, either they form new spherical particles or agglomerates. In that paper, the discussion
shifted from phenomenological possibilities to specics of reaction pathways.
In a parallel study with Liu et al. [67], nine-step phenomenological soot model was updated for predicting soot formation and
oxidation processes in diesel engines by Tao et al. [72]. The brand
new model presented by Tao and coworkers consist of two parts,
detailed chemical reaction mechanism and a phenomenological
semi-empirical soot model.
Tao's model retains the main features of his original model
[43,66], but contains three major modications: (1) fuel pyrolysis leads solely to acetylene formation; (2) the soot precursor is formed merely via acetylene (i.e., not directly from
fuel); (3) an OH-related soot oxidation step is added. In the
earlier study of Liu et al. [67], the OH concentrations were
calculated using the concept of chemical equilibrium, the
assumption of which was unfortunately unrealistic when
applied to transient diesel combustion processes. The updated
nine-step soot model [72] was successfully applied to analyze
the soot distribution structure in a conventional diesel for a
benchmark heavy-duty diesel engine (Cummins) based on
which a comparison to the two-step soot model was attempted.
In 2010, Vishwanathana and Reitz [73] presented a practical
model framework only based on four fundamental steps: soot
inception through a four-ring PAH species, surface growth of
acetylene, coagulation of acetylene to form soot, and soot oxidation via oxygen and OH. They concluded that the soot model is
fairly sensitive to the PAH chemical mechanism [74].
Simultaneously, Cheng et al. [75] presented an improved
detailed soot model for the numerical investigation of soot
formation, mass concentration, and size distribution in diesel
engines. The effects of soot precursors, including isomers of
641
642
Table 1
Concise description of works done on soot modeling mainly for diesel engines.
Author name
(year)
Belardini et al.
[41]
Frenklach et al.
[82,83]
Model specication
Results/notes
Both experiments and models reveal that soot emissions peak when the
start of injection (SOI) occurs.
A reduced n-heptane chemistry mechanism has been extended to include Soot formation and growth regions are not adequately represented by
PAH species up to four fused aromatic rings (pyrene).
using acetylene alone as the soot inception species.
Various soot inception species have been tested.
A simpler model that only considers up to phenanthrene (A3) as the soot
inception species has good possibilities for better soot location
predictions.
Tao et al. [72]
Nine-step phenomenological soot model.
Nine-step model is not only computationally efcient but also
Model includes a detailed chemical reaction mechanism and a
fundamentally sound.
phenomenological semi-empirical soot model.
After calibration, the model is suitable to be integrated with genetic
algorithms for system optimization over a controllable range of
operations.
Mosbach et al.
A detailed model for the formation of soot in internal combustion engines A detailed chemical kinetic mechanism describing the combustion of
PRFs is extended to include small PAHs such as pyrene, which function as
[86]
describing not only bulk quantities such as soot mass, number density,
soot precursor species for particle inception in the soot model.
volume fraction, and surface area but also the morphology and chemical
composition of soot aggregates.
Even with a detailed chemical mechanism, soot formation and oxidation
Jia et al. [76])
An improved phenomenological soot model coupled with a reduced
n-heptane chemical to describe soot formation and oxidation processes in still remain as challenges.
HCCI combustion.
The phenomenological soot model coupled with reduced fuel chemical
mechanism showed satisfactory agreement with the experiments.
Vishwanathana Reduced n-heptane and PAH chemistry mechanisms are formulated from The model is based on four fundamental steps: soot inception through a
the literature.
four-ring PAH species, surface growth through acetylene, soot
and Reitz
Acetylene was selected as a soot precursor.
coagulation, and oxygen- and OH-induced soot oxidation.
[73,74]
Sukumaran
A multistep soot model coupled with reaction mechanisms for fuel
Soot emissions from the engine are highly sensitive to local temperature
et al. [87]
oxidation and PAH formation.
and chemical compositions.
N-heptane mechanism is combined with a detailed PAH mechanism, by
choosing pyrene as precursor.
The overall reaction mechanism consists of 68 species and 145 reactions
and is used with a multistep soot model.
Pang et al. [78] 12 Species and 26 reactions for the formation of PAH are integrated into a The results prove a very good agreement with experimental data and the
skeletal mechanism for the oxidation of PRF (n-heptane and iso-octane).
necessity of including PAHs chemistry for soot modeling.
Six-step phenomenological soot model with PAHs (A3 and A4) as a
precursor.
Particle surface growth by A1 is added in the new soot model.
Naik et al. [88] N-hexadecane, heptamethylnonane, 1-methylnaphthalene, and decalin
A new pseudo-gas soot model coupled with the fuel chemistry to
are used to represent standard European diesel.
simulate an in-cylinder soot nucleation, growth, and oxidation processes.
A validated detailed surrogate mechanism containing 392 species and
2579 reactions was employed to model the chemistry of fuel combustion
and emissions.
Analyses are conducted under low-temperature combustion (LTC)
condition.
Cheng et al. [75] An improved soot model coupled with a detailed mechanism of reduced
The particle emissions increase with increasing engine load.
diesel surrogate fuel (n-heptane / toluene).
Chemical kinetic mechanism contains 70 species and 313 reactions.
Particle concentration and average particle size signicantly increase at
Isomers of acetylene and PAHs are selected as precursors.
the starting stage of the combustion process and quickly stabilize.
Vishwanathan
and Reitz
[34]
643
107
108
109
105
105
91
110
110
644
considering the fact that PAH is a main cause for soot formation,
BD has an advantage of low PAH formation as BD was observed to
emit lower PAH emissions than normal diesel [101]. It was
reported that potential for soot precursor formation disappears
almost completely at an oxygen-fuel ratio of 25 wt% [102], and
drops to an insignicant level with extra 3040 wt% oxygen in a
fuel [103]. It means that the BD's molecular structure and its
oxygen content should be the main factors for soot precursor
formation. A summary listing of references and fuels including BD
is presented by Tree and Svensson [25] (Fig. 7), which is sufcient
to draw several conclusions on the effects of oxygen contents on
soot formation. It should be recognized that the results are
gathered from the in-cylinder soot data while others are obtained
from the exhaust emission data. Some of the ndings are as
follows:
1) Soot emissions are reduced by increasing fuel oxygen contents,
based on Smith's study [104]. The reason would be because of
oxidization of acetylene to relatively inert products in the
presence of enough O2 and OH.
2) More than one study has demonstrated a complete or near
complete elimination of soot when fuel oxygen content reaches
30% or more.
3) Scattered data points indicate that mass fraction of oxygenated
fuel can have various amounts of percent PM reduction.
4) Miyamoto et al. [91,105] and Nabi et al. [106] have reported a
nearly linear decrease in soot concentration as fuel oxygen
contents increase. The linear relationship is very interesting
because the required oxygen content to burn the fuel should be
related to molar quantities for oxygen and carbon, not the mass
of them.
According to Curran et al. [103], n-heptane was used as a
representative surrogate of diesel fuel, and methanol, ethanol,
dimethyl ether, dimethoxymethane and MB were used as oxygenated fuel additives to simulate the oxygenated contents. It was
found that when the overall oxygen content in the fuel reached
approximately 3040% by mass, production of soot precursors fell
apparently to zero. Later on Mueller and coworkers [111] explored
characteristics of soot and soot-precursor formation from oxygenated fuels (di-butyl maleate and tri-propylene glycol methyl
ether). They dened four goals for their study:
1. To introduce the oxygen ratio for accurate quantication of
reactant-mixture stoichiometry for both oxygenated and nonoxygenated fuels.
2. To provide experimental results demonstrating that some oxygenates are more effective at reducing diesel soot than others.
3. To present results of numerical simulations showing that
detailed chemical-kinetic models without complex uid
mechanics can capture some of the observed trends in the
sooting tendencies of different oxygenated fuels.
4. To provide further insight into the underlying mechanisms by
which oxygenate structure and in-cylinder processes can affect
soot formation in diesel engines.
In 2013, a simplied chemical reaction mechanism was developed for modeling the combustion process and soot emissions
for both non-oxygenated and oxygenated HC fuels by Wang
et al. [96]. The nal mechanism consists of 76 species and 349
reactions [96]. They reported that soot emission can be greatly
reduced by addition of n-butanol. By blending n-butanol into a
non-oxygenated HC fuel, air entrainment is enhanced by reducing the overall fuel to air ratio by introducing extra available
oxygen atoms through the n-butanol molecule. The predicted
5. Conclusion
Fundamental concepts and models about soot mechanism in
diesel and BD emission from combustion are examined in this
review paper. Fuel combustion process is very complex, and their
detailed mechanisms on soot are not quite well understood. From
the literature review, it can be observed that the emission of soot
from the BD-fueled engine is less than ULSD. However, more
experimental and theoretical studies are needed to describe the
complicated process of soot mechanisms in BD combustion.
Soot formation and oxidation steps were incorporated in
early studies on soot mechanism. Later on, due to emerging
new computational systems along with modern experimental
and analytical tools, common steps in soot mechanism were
identied. Following these steps results in more accurate
results compared to experimental data as described earlier.
Among the proposed models for different combustion systems, empirical and semi-empirical soot models are found
relatively simple and practical for specic systems where
experimental results have been implemented into the models.
In recent years, phenomenological models have been found to
be more effective tool for simple and easy prediction of soot
mechanism, but case by case adjustment of the implemented
parameters may be needed. Detailed models were introduced
as the most accurate and comprehensive models. These
models require a great deal of computational time and cost.
Acknowledgement
The authors express their gratitude to the United States
Department of Transportation (USDOT) under Grant number
DTRT12-G-UTC21 and Mineta National Transit Research Consortium (MNTRC) for funding the BD study. The views expressed in this paper are those of the authors alone and do not
represent the views of the funding organizations.
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