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Complex Chemistry Modeling
of
Diesel Spray Combustion
P A Niklas Nordin
i
CONTENTS
Contents
Papers v
Abstra t vi
Nomen lature vii
A knowledgments ix
1 Introdu tion 1
1.1 Motivation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1
1.2 Turbulent Diesel Spray Combustion . . . . . . . . . . . . . . . . . . . . . . 1
1.3 Lagrangian Spray Cal ulations . . . . . . . . . . . . . . . . . . . . . . . . . 2
1.4 The CFD odes . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3
1.5 Stru ture of the Thesis . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3
2 Governing Equations 4
2.1 The Gas (Eulerian) Phase . . . . . . . . . . . . . . . . . . . . . . . . . . . 4
2.1.1 The Continuity Equation . . . . . . . . . . . . . . . . . . . . . . . . 4
2.1.2 The Momentum Equation . . . . . . . . . . . . . . . . . . . . . . . 5
2.1.3 The Energy Equation . . . . . . . . . . . . . . . . . . . . . . . . . . 5
2.1.4 The Turbulen e Equations . . . . . . . . . . . . . . . . . . . . . . . 6
2.1.5 The Chemistry Equations . . . . . . . . . . . . . . . . . . . . . . . 8
2.2 The Liquid (Lagrangian) Phase . . . . . . . . . . . . . . . . . . . . . . . . 9
2.2.1 The Equation of Motion . . . . . . . . . . . . . . . . . . . . . . . . 9
2.2.2 The Droplet Energy Equation . . . . . . . . . . . . . . . . . . . . . 10
2.2.3 The Droplet Mass Equation . . . . . . . . . . . . . . . . . . . . . . 11
2.2.4 The Atomization Model . . . . . . . . . . . . . . . . . . . . . . . . 13
2.2.5 The Breakup Model . . . . . . . . . . . . . . . . . . . . . . . . . . 13
2.2.6 The Collision Model . . . . . . . . . . . . . . . . . . . . . . . . . . 15
3 The Turbulen e/Chemistry Intera tion Model 17
3.1 Introdu tion . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17
3.2 Ba kground . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17
3.3 The Referen e Spe ies Te hnique . . . . . . . . . . . . . . . . . . . . . . . 18
3.4 The Partially Stirred Rea tor Con ept . . . . . . . . . . . . . . . . . . . . 20
3.5 The PaSR Model: Observations and Impli ations . . . . . . . . . . . . . . 25
4 Implementing a Lagrangian Representation of the Spray 29
4.1 Introdu tion . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 29
4.2 Tra king . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 29
ii
CONTENTS
4.3 The Equation of Motion . . . . . . . . . . . . . . . . . . . . . . . . . . . . 31

4.3.1 Turbulent Dispersion . . . . . . . . . . . . . . . . . . . . . . . . . . 32
4.3.2 Lagrangian-Eulerian Des ription Dis repan y . . . . . . . . . . . . 33
4.3.3 Lagrangian-Eulerian Coupling . . . . . . . . . . . . . . . . . . . . . 35
4.4 The Liquid Mass and Heat Transfer . . . . . . . . . . . . . . . . . . . . . . 36
4.5 The Breakup Model . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 37
4.6 The Lagrangian Solution Pro edure . . . . . . . . . . . . . . . . . . . . . . 37
5 Results and Dis ussion 39
5.1 Mesh Dependen e Analysis . . . . . . . . . . . . . . . . . . . . . . . . . . . 39
5.2 Turbulent Parameters Analysis . . . . . . . . . . . . . . . . . . . . . . . . 41
5.3 Collision Modeling . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 42
5.4 Mi ro Mixing Time . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 42
6 Con lusions 46
7 Future Work 47
8 Summary of Papers 48
Numeri al Evaluation of n-Heptane Spray Combustion at Diesel-like Conditions 48
Numeri al Evaluation of Dual Oxygenated Fuel Setup for DI Diesel Appli ation 48
Computer Evaluation of DI Diesel Engine Fueled with Neat Dimethyl Ether . . 48
Neat Dimethyl Ether: Is It Really Real Diesel Fuel of Promise? . . . . . . . . . 48
Evaluation of Ignition Quality of DME at Diesel Engine Conditions . . . . . . . 49
3-D Diesel Spray Simulations Using a New Detailed Chemistry Turbulent Com-
bustion Model . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 49
A Robust Fa e-To-Fa e Tra king 50
B The turbulen e/spray intera tion onstant Cs 51
Comment 52
Referen es 53
iii
Make everything as simple as possible, but
not simpler.
- Albert Einstein -
iv
Papers
This thesis is based on the work arried out in the following papers.
Paper I. N. Nordin and V. Golovit hev,

Numeri al Evaluation of n-Heptane Spray Combustion at Diesel-like Conditions,
7th International KIVA Users Meeting at the SAE Congress, Feb 23, 1997, Detroit
MI, Book of Abstra ts, pp. 1-5
Paper II. V. Golovit hev, N. Nordin and J. Chomiak,
Numeri al Evaluation of Dual Oxygenated Fuel Setup for DI Diesel Appli ation,
SP-1276 Advan es in SI and Diesel Engine Modeling, SAE Te hni al Paper Series,
SAEpaper 971596
The 1997 SAE Spring Fuels & Lubri ants Meeting, May 5-7, Dearborn MI
Paper III. N. Nordin, V. Golovit hev and J. Chomiak,
Computer Evaluation of DI Diesel Engine Fueled with Neat Dimethyl Ether,
Pro eedings of the 22nd CIMAC International Congress on Combustion Engines,
Copenhagen 18-21 May 1998, Vol I
Paper IV. V. Golovit hev, N. Nordin and J. Chomiak,
Neat Dimethyl Ether: Is It Really Real Diesel Fuel of Promise?,
SAEpaper 982537 presented at the
International Fall Fuels & Lubri ants Meeting & Exposition
San Fran is o, CA, O tober 19-22, 1998
Paper V. V. Golovit hev, N. Nordin, J. Chomiak, K. Nishida and K. Wakai,
Evaluation of Ignition Quality of DME at Diesel Engine Conditions,
4th International Conferen e, ICE99
Internal Combustion Engines: Experiments and Modeling, pp. 299-306
September 12-16, 1999, Capri - Naples
Paper VI. V. Golovit hev, N.Nordin, R. Jarna ki and J. Chomiak,
3-D Diesel Spray Simulations Using a New Detailed Chemistry Turbulent Combus-
tion Model,
Presented 19-22 June 2000, Paris, Fran e at:
CEC/SAE International Spring Fuels & Lubri ants Meeting and Exposition
v
Abstra t
This thesis illustrates the appli ation of omputational uid dynami s (CFD) to
turbulent rea tive two-phase ows in piston engines.
The fo us of the thesis lies on numeri al simulations of spray ombustion phe-
nomena with an emphasis on the modeling of turbulen e/ hemistry intera tion ef-
fe ts using a detailed hemistry approa h. The turbulen e/ hemistry intera tion
model a ounts for the ee ts of turbulent mi ro-mixing on the hemi al rea tion
rates. The models have been implemented in the KIVA3-V ode [1, 2, 3℄ and su -
essfully applied to spray ombustion analysis in a onstant volume and a DI Diesel
engine. The limitations and diÆ ulties of representing the spray in a Lagrangian
fashion are also adressed.
Three dierent liquid fuels have been used in the simulations: n-heptane, methanol
and dimethyl ether (DME). Detailed and redu ed hemi al me hanisms have been
developed and validated for all these fuels and reasonable agreement between ex-
perimental data and numeri al simulations has been obtained.
vi
Nomen lature
When I use a word it means just what
I hoose it to mean - neither more nor less.
- Humpty Dumpty
Latin Letters
Molar on entration mol=m3
CD Drag oeÆ ient
p Spe i heat at onstant pressure J=kgK
l;d Liquid spe i heat at onstant volume J=kgK
D Mass diusion oeÆ ient m2 =s
D Droplet diameter kg
e Spe i internal energy J=kg
fm Chemi al sour e term kg=m3 s
hm Spe i enthalpy J=kg
I Identity matrix
J Heat ux ve tor W=m2
k Turbulent kineti energy m2 =s2
md Droplet mass kg
m_ d Droplet evaporation rate kg=s
mp Par el mass kg
Nr Number of rea tions
Ns Number of spe ies
p Gas pressure Pa
r Droplet radius m
S Rate of strain tensor 1=s
T Gas temperature K
Td Liquid droplet temperature K
u Gas velo ity m=s
ud Droplet velo ity m=s
up Par el velo ity m=s
V Cell volume m3
Xv;s Mass fra tion fuel vapor at droplet surfa e -
Xv;1 Mass fra tion fuel vapor far away -
vii
Greek Letters
t Integation step s
" Turbulent kineti energy dissipation rate m2 =s3
Gaseous dynami vis osity kg=ms
Gaseous kinemati vis osity m2 =s
Rea tive mass fra tion
Rea tion rate multiplier
Thermal ondu tivity W=mK
Gas density kg=m3
l Droplet/par el/liquid density kg=m3
m Partial density of the gaseous spe ies kg=m3
_s Total liquid evaporation rate per unit volume kg=m3 s
Vis ous stress tensor N=m2
Integration step s
Momentum relaxation time s
Evaporation relaxation time
u
e s
h Heat transfer relaxation time s
m Turbulent mixing time s
!_ Chemi al rea tion rate mol=m3 s
Dimensionless Numbers
Nu Nusselt total / ondu tive heat transfer ratio
Oh Ohnesorge vis ous / ( inertia * surfa e tension )(1=2) for e ratio
Pr Prandtl momentum / thermal diusion ratio
Re Reynold inertia / vis ous for e ratio
S S hmidt momentum / mole ular diusion ratio
Sh Sherwood massp / mole ular diusion ratio
T Taylor Oh W e
We Weber inertia / surfa e tension for e ratio
viii
A knowledgments
Teamwork is essential - it allows you to blame somebody else
- Anonymous
This work was arried out at the Department of Thermo and Fluid Dynami s at Chalmers
University of Te hnology and the Thermo uids Se tion of Department of Me hani al
Engineering at Imperial College of S ien e Te hnology and Medi ine. I am grateful to
many people, but I wish to express my sin ere gratitude espe ially to the people below,
who have ontributed more than others. If someone feels left out I apologize, it is only
be ause my memory serves me ill.
Chalmers University of Te hnology
I am deeply grateful to Ass. Prof. Valeri Golovit hev for his enthusiasm and the many
helpful dis ussions. Without his help this would have looked very dierent and a lot
worse. I am also grateful to Prof. Jerzy Chomiak for making invaluable omments and
suggestions. Both of them have also been a great sour e of inspiration.
Jan Hanson for, to my big surprise, hiring me in the rst pla e.
Monika Orrba ke, Ulla Lindbergh-Thieme, Sandra Arvidsson and Birgitta Hultman for
taking are of the basi 'stu', thus leaving me with more time to surf the internet.
All friends and olleagues at TFD for reating a friendly and enjoyable atmosphere to
work in. I am also grateful to Borje Sennung and the MDC gang, for the omputer
support.
Imperial College/Computational Dynami s Ltd./Nabla Ltd.
I am also very glad to have met Henry Weller who, besides introdu ing me to FOAM and
C++, also made my time at Imperial both fun and edu ational. It has made resear h a
true joy. I am also glad to have met Henrik Rus he and Dr. Marek Duszynski, for the
many, always friendly and helpful, dis ussions.
I am also grateful to Prof. David Gosman for letting me ome to Imperial and making
me feel wel ome, and to
Dr. Hrvoje Jasak and Dr. Chris Marooney for being a great help and always answering
my questions in a friendly way.
ix
Others
For their indire t support and always enjoying, but not always fruitful, ontribution I am
grateful to all my friends, and espe ially Martin Asplund for writing a thesis that gave
me good ideas on how to write my own (BIF rulez), and also to Lars Ronnegard, Hakan
Olsen, Mats Purs he, Eva-Lena Tolstoy.
For her love - Camilla Ljus, it would denately not be as good without you.
Finan ial Support

Finally, I would like to thank the Combustion Engine Resear h Center (CERC) for pro-
viding me with the means to do the resear h summarized in this thesis.
This do ument has been typeset using LATEX.
x
1 INTRODUCTION
1 Introdu tion
\The time has ome", the Walrus said,
\to talk of many things"
- L. Carroll
1.1 Motivation
The Diesel engine is fa ing a hallenging task. Either redu e emissions or be legislated out
of existen e. Future environmental legislation will require both soot and NOx emissions to
be redu ed drasti ally. It is highly doubtful that the Diesel engine an meet these demands
without post/exhaust treatment, sin e developing and testing a new Diesel engine has
been, and still is, done by experiments, whi h is a time onsuming and expensive task.
Even though experimental resear h is reliable it oers little feedba k (in terms of what
an be improved and how to improve it) as the engine essentially is a bla k box. What
ame out and what went in is known, but the important pro ess in-between is not well
known. By using omputational uid dynami s (CFD) in onju tion with experiments it
is possible to drasti ally redu e the time and ost of the engine development pro edure.
Feedba k and ideas of how to improve details an also be obtained, sin e CFD allows the
engineer to see what is a tually happening. Even though CFD is still not reliable enough
to be trusted ex lusively, its value annot be argued. Reliable CFD models are, therefore,
the key to better and more predi tive omputations.
1.2 Turbulent Diesel Spray Combustion
Diesel spray ombustion is one of the most diÆ ult problems of applied ma ros opi
physi s as it involves the most diÆ ult problems of turbulen e, hemistry and two phase
ows. These are problems that are tightly oupled and highly non-linear, with time and
length s ales that are so small that it's questionable if they will ever be possible to resolve.
The turbulen e- hemistry intera tion is very strong and it is therefore essential to have
a reliable intera tion model for this pro ess if a urate predi tions of emissions are to be
performed. To a ount for the in uen e of the turbulent u tuations on the rea tion rate
the Partially Stirred Rea tor (PaSR) approa h has been used. This model is des ribed in
detail in Se tion 3.
A urate pollutant predi tions require a number of spe ies and rea tions, in whi h the
number is limited by the omputational resour es. A realisti approximation typi ally
states that a omplex hydro arbon ombustion system ontains 1000's of spe ies with
10000's of rea tions. Using this many spe ies and rea tions is not possible today in a
CFD appli ation. Still, as always, the more spe ies and rea tions that are in luded, the
better the a ura y. It is therefore attra tive to be able to in lude and handle a ompre-
hensive hemi al me hanism.
1
1 INTRODUCTION
Redu ing both soot and NOx is a well investigated problem, known as 'The Diesel
dilemma.' It has haunted generations of engineers and will probably ontinue to do so.
Its onsequen e is that by redu ing the soot, NOx is in reased, and vi e versa. However,
by redu ing the inje tor ori e and in reasing the fuel inje tion pressure it is possible to
redu e them both [17℄. Another re ent approa h is to use oxygenated fuel, in whi h the
oxygen atoms are readily available in the fuel itself. Among these fuels, methanol and
dimethyl ether, CH3 OH and (CH3 )2 O, respe tively, have been analyzed, and their quality
as a possible substitute for hydro arbon fuels has been evaluated.
1.3 Lagrangian Spray Cal ulations

The Diesel spray reates a highly turbulent eld with very strong gradients. The diameter
of the liquid spray is on the order of 0.1 mm and the liquid velo ity around 200-400
m/s. The subsequent ignition and ombustion involve length s ales that are even smaller
and resolving this would require an enormous amount of memory and omputational
time. Hen e, using a oarse omputational mesh is today a ne essity. But, together with
models for the sub-grid pro esses, it is possible to obtain results. Treating the spray in
a Lagrangian way is today also a ne essity sin e it does not require the nozzle region to
be fully resolved by the omputational mesh. In the Lagrangian des ription, the spray is
represented by points, often referred to as par els or droplets. The more points, the more
a urate representation of the spray. These points are then assigned properties whi h may
be as many as desired, some basi ones are lo ation, velo ity, diameter, mass, temperature
and fuel omposition. Sin e these points are of zero dimension and do not o upy any
spa e in the domain, they only serve one purpose: To a t as a marker. The Eulerian
equations, for the gas, need to know in whi h ell the liquid/gas ex hange takes pla e,
so that the intera tion terms an be distributed in the orre t position. These points are
then tra ked through the domain, in whi h they move from ell to ell, a ording to the
implemented physi s and distribute mass, momentum and energy.
The other approa h, where one treats the spray in an Eulerian way, requires the nozzle
to be resolved and be ause of the large dieren e in s ale between the inje tor ori e and
the bore of the ylinder, and limitations in omputer power, the omputational time using
this approa h is mu h longer and often too long for pra ti al purposes. Even though om-
puter speed is doubled every 18-24 months, a ording to Moore's law, a pra ti al Eulerian
treatment of the spray, with all the physi al pro esses in luded, will not be realizable for
some time. However, with the available omputer power it is now possible to have a
omputational mesh in whi h the ells are of the same order as the nozzle diameter. This
is already a reality when performing Large Eddy Simulations with sprays and it leads to
some intri ate problems. A simple question like
- In whi h ell(s) is this par el/droplet lo ated?
is suddenly a very omputationally expensive question to ask, espe ially sin e the par-
el/droplet may o upy multiple ells. Thus, in order to treat the spray in a truly orre t
2
1 INTRODUCTION
way and obtain a orre t sour e term distribution of the Lagrangian intera tion terms
the \point-representation" has to be repla ed by a \sphere-representation", or rather a
non-zero dimensional representation. Another problem related to this situation, is the
fa t that a omputational ell may be o upied by only liquid and no gas. Numeri ally
this leads to singularities, sin e the gaseous volume tends towards zero, and it has still
not been established whether or not this phenomenon is important enough to in lude.
While some laim that it an be ignored, it is the authors feeling that ignoring physi s
an never be the orre t path to follow. This is, however, a question for future resear h.
1.4 The CFD odes
Two dierent CFD odes have been used in the work arried out in this thesis. All of
the omputations have been arried out using the KIVA3-V ode [2℄ developed at Los
Alamos National Laboratories, mainly by A. Amsden. All of the work arried out on
implementing the Lagrangian des ription of the spray has been done using the FOAM
(Field Operation And Manipulation) pa kage [36℄, developed at Imperial College, mainly
by H. Weller. The transition from KIVA to FOAM was based on the limitations in the
fortran77 programming language, whi h KIVA is written in. Sin e FOAM is written in
C++, it is a more attra tive environment, as the omplexity of the CFD ode is in reased
substantially when a Lagrangian des ription is added to represent the liquid phase.
1.5 Stru ture of the Thesis
The basi equations for both the gaseous and liquid phase, together with the sub models
for the spray, are presented in Se tion 2. This is followed by a detailed des ription and
dis ussion of the turbulen e/ hemistry intera tion model in Se tion 3. In Se tion 4 the
authors experien e from implementing a Lagrangian des ription of the spray is shared.
The results in Se tion 5 are ndings that have not been in luded in the papers. The
on lusions are drawn in Se tion 6, after whi h future work is dis ussed in Se tion 7.
3
2 GOVERNING EQUATIONS
2 Governing Equations
Now is a good time to put your work
on a rm theoreti al foundation.
- Sam Morgan
This se tion presents the governing equations for both the Eulerian and Lagrangian rep-
resentation of the gas and liquid phase. Here, unless stated otherwise, the governing
equations have been averaged.
Due to the Eulerian/Lagrangian oupling the Eulerian equations will have extra sour e
terms to a ount for the phase intera tion. The numeri al treatment and implementation
of these sour e terms will be dis ussed in Se tion 4.
2.1 The Gas (Eulerian) Phase

Performing a al ulation involving ombustion requires a minimum of 3 omponents (fuel,
oxidizer and produ ts) and the governing equations for a multi- omponent mixture must
therefore be used.
2.1.1 The Continuity Equation
The ontinuity equation, or rather spe ies transport equation, for one omponent in a
multi omponent mixture reads
" !#
m m
t
+ r (m u) = r Dr
+ fm + _sm Æm1 (1)
where m is the mass density of spe ies m, the total gaseous mass density, u the gas
velo ity, fm the sour e/sink term due to hemistry (25) and _sm the sour e due to the
evaporation of the liquid1. (By onvention the fuel is ommonly set to spe ies/ omponent
1.) D is the mass diusion oeÆ ient, where we assume Fi k's law of binary diusion with
a single diusion oeÆ ient as dened in Equation (23). D in ludes the turbulent diu-
sivity repla ing the orrelations 0m u0, whi h are modeled using a Boussinesq hypothesis.
Note that all spe ies diuse equally, whi h is only true where the diusion is dominated
by turbulent diusion, as it is here. The Souret and DufourXee ts together with thermal
radiation have been negle ted. By forming the sum, = m , for (1) over all spe ies,
m
the global ontinuity equation is obtained

t
+ r ( u) = _
s (2)
1 This
thesis only deals with single omponent fuels. Thus, the Dira fun tion is limited to just j = 1
in the general ase with Æmj
4
The equation for the liquid evaporation rate, _s, is given by the relation
X Z
Np m_ d = _s dV = V _ s (3)
V V
where the l.h.s sum is the sum over all the spray par els in the ell volume, V is the volume
of the ell, Np the statisti al number of droplets in the par el and m_ d is the evaporation
rate for a single droplet, given by Equation (42)
2.1.2 The Momentum Equation
The averaged momentum equation for the gas reads

(u) 2 r(k)
t
+ r ( uu) = rp + r + Fs + g
3 (4)
where (uu)ij = uiuj , p is the gas pressure, the vis ous stress tensor, dened below, Fs
the rate of momentum gain/loss per unit volume due to the spray [3, p.16℄ and g the
spe i body for e, whi h is assumed to be onstant.
= 2S + r uI (5)
where 1 hru + (ru)T i
S= (6)
2
where and are the rst and se ond oeÆ ients of vis osity (in luding turbulent vis-
osity), see Equation (22).
2.1.3 The Energy Equation
The internal energy equation reads

(e)
+ r ( ue) = pr u r J + " + Q_ + Q_ s (7)
t
where e is the spe i internal energy, ex lusive of hemi al energy, and J is the heat ux
ve tor (8) whi h is the sum of heat ondu tion and enthalpy diusion:
!
X m
J = rT D hm r

(8)
m
where T is the gas temperature and hm is the spe i enthalpy of spe ies m. The sour e
terms Q_ and Q_ s are due to the hemi al heat release, Equation (9), and spray intera tion
[3, p.19℄, respe tively.
N
Q_ = qr !_r
X
(9)
r
r=1
5
where !_r is dened in Equation (26) and qr is the heat of rea tion r at the referen e
temperature
N
X
qr = (#0sr #00sr )(hs )ref (10)
s
f
s=1
where (hs)ref
f is the heat of formation of spe ies s at the referen e temperature.
2.1.4 The Turbulen e Equations
Although there are numerous turbulen e models available in the literature today, the k-"
model and the RNG version of it, are the only models that have been used throughout the
work arried out in this thesis. For sake of ompleteness they will be presented here as well.
Sin e the k-"-models originally was developed for in ompressible stationary ows,
they have been modied to a ount for the ee ts of ompressibility ( : ru) and spray
intera tion (W_ s), see [3, p.19℄.
The turbulent modulation due to the presen e of a Diesel spray is a omplex and not
well known pro ess. In the standard versions of the KIVA odes the spray sour e in the
k-equation an only a t as a sink, i.e., the turbulent energy is redu ed in the presen e of a
liquid par el, see [3℄. This is, however, in omplian e with the assumption that the liquid
volume fra tion is negligible and the droplets are small in omparison to the turbulent
length s ales. For a more detailed dis ussion on this topi see [22℄.
The k-"-model reads
(k) 2

+ r ( uk) = kr u + : ru + r r k " + W_ s (11)
t 3 P rk
and
(")
2

t
+ r (u") = 3 C" C" "r u + r P r" r"
1 3
"h i (12)
+ k C" : ru C" " + CsW
1 2
_ s
where : ru = ij ui=xj and the dierent onstants are given in Table 1.
The value of Cs = 1.5 has been suggested by O'Rourke in [27℄, based on the postulate
of length s ale onservation in spray/turbulen e intera tion. This an easily be shown.
Assume onstant density and an absen e of gradients. Equations (11) and (12) are then
redu ed to2 k _ s "
t
=W ; = Cs " W_ s
t k
(13)
2 If
a on lusion, whether the onstant Cs should be 1.5, or larger/smaller, one must also negle t ".
Futher dis ussion of this topi an be found in Appendix B
6
and thus
" k "
Cs =
k t t
(14)
The turbulent length s ale is dened as lt = k=", where = 1:5. Dierentiation yields,
! !
lt k " [27℄
t
= t "
= k"2 k" k
t t
=0 (15)
and for (15) to be zero, Equation (14) gives that Cs = for lt to be preserved.
It an, however, be argued that the length s ale really is onserved, sin e the dispersed
phase, as long as the droplets are small, introdu es additional dissipation, without ae t-
ing u0 . Consequently it should lead to a redu tion of lt . Thus looking at Equation (15)
again, using (13), yields
! 1
lt
t
= k"2 k" k
t
"
t
= k " W_ s( Cs ) < 0 (16)
whi h states that Cs must be less than = 1:5, sin e W_ s < 0 here, for Equation (16) to
be valid. The value of " is onstrained to satisfy the inequality
! 12 3=2
C k
"
P r"(C"2 C"1 ) Lsgs
(17)
where Lsgs is an input sub grid length s ale whose value is typi ally taken to be 4Æx,
where Æx is a representative omputational ell dimension. This prohibits the turbulent
length-s ale, lt, to grow beyond Lsgs.
In the RNG k-" model, as des ribed in [15℄, the "-equation is modied to read
!
(") 2 2 k
t
+ r (u") = 3 C" C" + 3 CC " r u "r u
1 3
(18)
"h i
+r P r r" + k (C" C ) : ru C" " + CsW_ s
1 2
"
where
(1 =0 ) k
C = ; = Sm ; Sm = (2Sij Sij )1=2 ; (19)
1 + 3 "
and
0 = 4:38; = 0:012
For ideal gases the mole ular vis osity, air T m, where T is the temperature and m=0.5,
see Equation (22). C"3 is also dependent on the polytropi exponent, n, in the expression,
p=n = onst, whi h des ribes the polytropi relation in a losed thermodynami system.
7
Typi ally, n, ranges from 1.3 to 1.4 and the value 1.4 has been used throughout the
omputations.
p
C" =
1 + 2 C" 3m(n 1) + ( 1)Æ 6C C
1
(20)
3
3
(
Æ = 01;; r ru0
u>0 (21)
The model onstants for the k-"-models are summarized in Table 1
Model C C" C" 1 C" 2 P rk P r" Cs3

Standard 0.09 1.44 1.92 -1.0 1.0 1.3 1.5
RNG 0.0845 1.42 1.68 Equation (20) 0.7194 0.7194 1.5
Table 1: Model onstants for the standard and RNG k-" turbulen e model.
and the transport oeÆ ients
" s #2
= air 1 +
C k
p
; = ; air = 1
A T 3=2
; =
2 (22)
air " T + A2 3

= p; D = (23)
Pr S
where the Prandtl and S hmidt numbers, P r and S , are input onstants and
A1 = 1:457 10 5 ; A2 = 110:0
2.1.5 The Chemistry Equations
Any multi omponent mixture involving hemi al rea tions of the form as in Table 2
1. C7 H16 + O2 ! CH2 O + H2 O
... ...
Nr . C7 H16 + O *) C7 H15 + OH
Table 2: Ex erpt of a hemi al kineti me hanism

may be written in the form
N
X N
X
#0 #00 k = 1; Nr (24)
s s
jk j *
) jk j ;
j =1 j =1
8
where #0 is the matrix of the stoi hiometri oeÆ ients for the forward rea tions, #00 is
the stoi hiometri oeÆ ients for the ba kward rea tions and j the molar number for the
j :th spe ies, Nr is the number of rea tions and Ns the number of spe ies.
The hemi al sour e term in the spe ies transport equation (1) then reads
N
X
fm = Mm (#00mr #0mr ) !_ r (25)
r
r=1
where Ns Ns
Y Y
!_ r = kf #s sr
r kb #s sr
r = kfr f kbr b (26)
0 00
s=1 s=1
and
Ear
= Ar exp
kr T nr
RT
(27)
is the generalized Arrhenius rea tion rate for the forward and ba kward rea tion rate
oeÆ ients and nr , Ar and Ea are the orresponding steri fa tor, ollision frequen y
exponent and a tivation energy, respe tively.
2.2 The Liquid (Lagrangian) Phase
This se tion presents the equation of motion, evaporation and energy for the dis rete
phase. How to solve them numeri ally, is dis ussed in Se tion 4. The models for atom-
ization, se ondary breakup and ollisions are also onsidered.
2.2.1 The Equation of Motion
Although the momentum equation (Newton's II law) for a dis rete parti le is very simple
du
md d = F (28)
dt
where md , ud and F are the droplet mass, droplet velo ity and the for e a ting on the
droplet, respe tively, it presents, as will be shown, some intri ate problems. From the
pioneering work of Basset (1888), Boussinesq (1903) and Oseen (1927) the most general
form of F is often referred to as the BBO equation and although it is still a subje t
of ontroversy, see [13℄, this is of minor importan e in systems where the density ratio
between the dis rete and ontinuous phase is of the order 102 or higher. Under these on-
ditions the added mass, Basset, Magnus (rotating droplets are not onsidered), Saman,
pressure and buoyan y for e are often negle ted and the BBO equation is redu ed to just
the drag and gravitational for e (Although the gravitational for e in Diesel sprays an
also be negle ted, it is in luded due to its simpli ity). The a ting for e on the droplet is
thus,
D2
F=
8 CD jud uj(ud u) + md g (29)
9
where CD is the drag oeÆ ient. There are numerous proposals for the expression of the
drag oeÆ ient CD [37, 32, 8, 22℄.
In this work the relation below has been used, ignoring all ee ts, su h as evaporation
rate, deformation and proximity (high liquid volume fra tion) ee ts.
8
< 24 1 + 1 Re2=3 Re < 1000

>
CD = > Red 6 d (30)
: 0:424 Re > 1000
where
ju ujD
Red = d (31)

When solving the equation of motion in pra ti e, Equations (28) and (29) are ombined
and written in the form dud
dt
= ud

u
+g (32)
u
where is the momentum relaxation time dened below

u
=
8md = 4 d D (33)
u
CD D jud uj 3 CD jud uj
2
2.2.2 The Droplet Energy Equation
The liquid droplet re eives its energy from the gas, whi h is used to in rease the liquid
temperature and over ome the latent heat of evaporation in order to evaporate the fuel.
Unless the gas is saturated with fuel vapor, evaporation is always present, i.e., m_ d < 0,
the evaporation pro ess will re eive its energy from the droplet. Thus, if the transferred
heat, from the gas, is insuÆ ient, the droplet temperature will de rease. The equation
for the heat transfer to the liquid droplet is given by
dhd
md
dt
= m_ d hv (Td) + DNu(T Td )f (34)
where p;v m_ d
f= ez z 1 ; z = DNu (35)
f is a fa tor [35℄ whi h orre ts the rate of heat ex hange due to the presen e of mass
transfer. In the review by Gosman [11℄, various orrelations for the Nusselt number are
dis ussed in more detail. The orrelation used here is
Nu = 2:0 + 0:6Re1=2 P r1=3 (36)
where the Prandtl number is dened as

Pr = p (37)

10
and all properties are evaluated using the lm temperature, i.e., the 1=3-rule
Tf = d
2T + T : (38)
3
Solving Equation (34) in pra ti e is performed by introdu ing a hara teristi heat transfer
relaxation time, h , dened as
m
h = d l;d : (39)
DNu
where l;d is the spe i heat for the liquid. Rearranging Equation (34), where
hd = l;d(Td Tref )
and using Equation (42), for the mass transfer, yields
dTd T Td
= f
1 hv (Td ) (40)
dt h l;d e
where e is dened later in Equation (45).
2.2.3 The Droplet Mass Equation
In Diesel engines, the temperature and pressure are very high and the riti al properties
for hydro arbons are very low, for instan e the riti al temperature and pressure for n-
Heptane are 540.2 K and 2.74 MPa, thus, evaporation in lassi al terms does not really
o ur. These ee ts have not been addressed yet and are a subje t for future resear h.
They will therefore be ignored here.
The ondensation pro ess is not present in Diesel engines, thus, the only transfer of
mass is from the liquid phase to the gas phase. Evaporation from a spheri al liquid droplet
has experimentally been established to follow the D2-law, i.e.,
dD2
dt
= Cevap (41)
see, for instan e, [16℄. However, the evaporation rate is more ommonly expressed in
terms of mass, or diameter, and the rate of evaporation for a single droplet is given by
the expression
!
dmd p pv;1 Xv;s Xv;1
dt
= m_ d = DDv Sh ln
p pv;s
= DDv Sh ln 1+ 1 Xv;s
(42)
where v is the density of the fuel vapor lose to the surfa e. This is estimated using the
ideal gas law p
v = (43)
RT v m
11
where p is the gas pressure and assumed to be equal to the fuel vapor pressure lose to
the surfa e. The evaporation rate is in reased by the relative velo ity, whi h is a ounted
for by the Ranz-Marshall orrelation3 Sh, where Sh is the Sherwood number and here
dened as
Sh = 2:0 + 0:6Re1=2 S 1=3 (44)
In pra ti e Equation (42) is solved by using an evaporation relaxation time, e, as
dened below: md
e = (45)
DDShv ln(1 + B )
where X Xv;1
B = v;s (46)
1 Xv;s
The evaporation rate is then given by the expressions
dmd md dD D
dt
= e
;
dt
= 3e (47)
Sin e, the mass or diameter is always redu ed, the equation above should be solved
impli itly as it prevents the diameter, or mass, from be oming negative if too large time
steps are used.
Although the pressure in a Diesel engine is typi ally above the riti al onditions for
the fuel, the following observation is important. If the liquid starts to boil, the vapor
pressure rises above the ambient pressure, whi h yields B ! 1, and the evaporation
relaxation time tends to zero, whi h in turn leads to the evaporation rate m_ d ! 1. In fa t
Equation (42) is no longer valid. Unless the liquid is lose to the riti al point, this innite
evaporation rate is not physi al. The evaporation rate at boiling point therefore has to
be oupled with the energy equation (34), sin e the evaporation rate is then governed by
how fast heat an be supplied to the liquid.
Under boiling onditions the evaporation rate equation is dedu ed from (34), where
the l.h.s is equal to zero, sin e the temperature is onstant under boiling onditions. The
boiling mass transfer rate is then given by
dmd DNu p;v
dt
= p;v
ln h (T Td ) + 1 (48)
v
Or using a hara teristi boiling relaxation time
dD D
dt
= boil
(49)
where
D2
boil = d p;v (50)
2Nu ln h (T Td) + 1p;v
3 Originally proposed by Frossling (1938) [10℄.
12
Sin e Equation (42) be omes singular lose to the boiling point, the mass transfer
should be swit hed from (42) to (48) when boil > e and the saturation pressure is
lose enough to the surrounding pressure, where lose enough is a matter of numeri al
robustness.
2.2.4 The Atomization Model
Sin e the purpose of the Lagrangian approa h is to remove the ne essity for resolving the
nozzle, the initial onditions for the spray par els must be spe ied. This an be done
by using either an atomization model or by spe ifying the initial size and spray angle as
onstants, whi h an be seen as a very simple atomization model.
As both approa hes need to be tuned for optimal performan e, the latter approa h has
been used in the urrent work, sin e it is both simpler, faster and more straight-forward.
Using an atomization model is, however, physi ally more orre t, but any advantage of
using an atomization model is louded by the un ertainties in urrent breakup models.
2.2.5 The Breakup Model
When the liquid par els have been inje ted they start to deform and break up. If the
Weber number is high enough that is. The purpose of the breakup model is to redu e
the hara teristi size of the liquid par els, due to aerodynami for es, and, if the model
in ludes it, to introdu e new par els, whi h are being stripped o the larger sized (parent)
par els. Today, there exist a number of breakup models and although the TAB model is
the one that has been used the most (whi h is standard in the KIVA ode), the Kelvin-
Helmholtz Rayleigh-Taylor (KHRT) breakup model by Reitz, see [31, 34, 33℄ will be
presented here, for referen e, as it has been implemented in the KIVA3-V [2℄ ode as well
as the FOAM pa kage [36℄. The details of implementation an be found in Se tion 4.
The KHRT breakup model has two modes for breakup. The KH mode works as follows.
New, hild, par els with the size
r = B0 (51)
are stripped from the parent par el and the radius of the parent par el is redu ed a ording
to the rate expression
dr
= r r
; kh =
3:788B1D (52)
dt kh

where B0 = 0:61, B1 = 40 are model onstants and
s
0 :34 + 0:38W e1:5

= (1 + Oh)(1 + T 0:6) r3 (53)
d
p
(1 + 0 :45 Oh)(1 + 0:4T 0:7 )
= 9:02r (1 + 0:865W e1:67)0:6 (54)
13
Figure 1: S hemati pi ture of the KH instability droplet formation pro ess. (Taken from
[31℄)
where is the wavelength of the fastest growing wave
, see Figure 1.
The Weber number for the gas is dened as
jurel j2 r
We = ; (55)

thepOhnesorge number is dened as Oh = pW e =Re , and the Taylor number as T =
l l
Oh W e. The liquid Weber number W el is dened similar to W e, but with the gas
density repla ed by the liquid density. The liquid Reynolds number is dened as
ju jr
Re = l rel :
l
l
The RT mode of breakup works in a slightly dierent way. The wavelength t = =K ,
where s
K=
jgt(l )j ; g = (g + dud ) ud (56)
3 t
dt jud j
is ompared to the droplet size and if t < r, it is assumed that RT waves have
started to grow on the surfa e of the droplets. (The droplet a eleration is obtained using
Equation (32)). The life time of the growing RT waves is then tra ked from then on, and
when the life time ex eeds the hara teristi RT time t = 1=
t , where
v
u

t =
u
tp 2 jgt(l )j3=2 (57)
27 l +
atastrophi breakup o urs, whi h immediately reates mu h smaller droplets. The
RT breakup splits the par el so that the new statisti al number is in reased by a fa tor
of r=t and the new droplet size is orre ted to ensure onservation of mass.
14
2.2.6 The Collision Model
Among the spray sub-models, the weakest model is the ollision model. This is due to
the built-in grid dependen y, whi h will be explained below. First, ollisions between
par els are only signi ant when the liquid volume fra tion is high. Although all Diesel
sprays are dense at the beginning, this is, however, a question of mesh resolution, sin e
a omputational mesh with small ells will yield a higher liquid volume fra tion than a
mesh with larger ells. The ollision model by O'Rourke [26℄ states that:
Collision between two par els o urs when they o upy the same
omputational ell and the probability for ollision is higher than a
threshold value based on the ollision frequen y,
where the ollision frequen y is dened as

v = Nd;small (Dsmall + Dlarge )2 jUd;small Ud;large jE12 (58)
4V
where E12 is the ollision eÆ ien y4 [26℄. Redu ing the ell size will have two ee ts,
in reasing the han e for ollision, a ording to Equation (58). But, it will also redu e
the domain in whi h the par els an meet. And sin e two par els not in the same ell
have zero probability of olliding, the probability in rease in Equation (58), by redu ing
V , is of no importan e. In the extreme, if the ell size is of the same order as the droplet
size, only one droplet will o upy the ell and no ollisions will o ur.
Another weakness of this formulation is that there is an equal han e for ollision
regardless of whether the par els are moving towards or away from ea h other, see Figure
2, and the han e for ollision is mu h higher if the pla e of ollision is inside a ell than
1111
0000 1111
0000
0000
1111 0000
1111
0000
1111 0000
1111
0000
1111
0000
1111 0000
1111
0000
1111
0000
1111 0000
1111
0000
1111 0000
1111
0000
1111 0000
1111
0000
1111 0000
1111
0000
1111
0000
1111 0000
1111
0000
1111
0000
1111 0000
1111
0000
1111
0000
1111 0000
1111
0000
1111
0000
1111
0000
1111 0000
1111
0000
1111
Figure 2: Two dierent ollision possibilities, in whi h the top pair of par els have equal
han e of olliding as the bottom pair.
if it is between two ells, where the latter is diÆ ult to ontrol in a omplex geometry.
These ee ts are investigated and dis ussed in more detail in Se tion 5.
Although the ollision models developed by Berlemont [5℄ are more a urate, they are
omputationally very demanding.
Therefore, the following mesh independent formulation is hereby suggested
4 In the KIVA odes E12 = 1:0:
15
Collision between two par els o urs if their traje tories interse t
and the interse tion point is rea hed at the same time, and within
the integration step.
These onditions are, however, also quite omputationally demanding if they are ap-
plied to all pairs of par els. Therefore, to sort out impossible ollisions, two prerequisites
have to be met. First, from Figure 3 it an be dedu ed that in order for two par els to
X2
r2
X1
r1 U2
U1
Figure 3: Two par els traveling towards ea h other.

ollide they have to travel towards ea h other, or U12 > 0, where
U12 = (U1 U2 ) 2
x1
x
jx x j : (59)
2 1
The se ond ondition is that the par els' relative displa ement must be larger than the
distan e between them, or U12 t > jx2 x1j (r1 + r2 ).
If these two requirements are met, the par els have a han e of olliding and the
postulate above an be expressed in mathemati al terms. If, 0 2 [0; t℄ and 0 2 [0; t℄,
where 0 and 0 is the solution to the system
jp2 p1 j
p = x + U ;
1 1 1 p = x + U ;
2 2 2 ( ; ) = 0: (60)
0 0
;
ollision will o ur if a random number, 2 [0; 1℄, is less than the ollision probability P ,
where !C
r1 + r2 1
P = max(r + r ; ) e C j j=t : 2 0 0
(61)
1 2 12
where 12 = jp2(0 ) p1 (0)j is the minimum distan e between the two traje tories
and C1 and C2 are model onstants. Where C1 is the spatial probability de ay outside
the swept ylinders by the droplets and C2 is the temporal probability de ay. C1 allows
for traje tories that are ' lose' to also have a han e of olliding. Sin e both 0 and 0
ontain the information of when the ollision o urs in time, the term e C j j=t takes 2 0 0
into a ount that the par els must be at the same pla e at the same time.
This new ondition for ollision has been implemented in the KIVA ode and the
out ome of the ollision is treated in the same way as the original model.
16
3 THE TURBULENCE/CHEMISTRY INTERACTION MODEL
3 The Turbulen e/Chemistry Intera tion Model
We all agree that your theory is razy,

but is it razy enough?
- Niels Bohr
This se tion deals with how the hemi al sour e terms in the spe ies transport equation
(1) have been modeled. The modeling approa h uses a spe ial te hnique, in whi h a
referen e spe ies is introdu ed to ompute both the rea tion rate and the hara teristi
hemi al time. As this pro edure is losely onne ted with the modeling, it is explained
in detail.
3.1 Introdu tion

It is not possible, with urrent omputer te hnology, to resolve the ame stru ture for
pra ti al purposes. Be ause of the thinness and omplex stru ture of the ame, the
omputational ell size has to be several orders of magnitude larger than required to
resolve the ame stru ture.
And sin e it is only possible to resolve variables, e.g., spe ies on entrations, on a s ale
whi h is of the same order as the ell size, the onditions in the ombustion zone are thus,
in prin iple, unknown. And sin e the sour e term, fm , in the spe ies transport equation
(1) is a fun tion of the ombustion zone parameters, it is dependent on variables, not on
a grid level, but on a sub-grid level. Hen e, using only grid level information 'straight on'
is, in most ases, not appropriate as the ombustion region stru ture unresolved. Be ause
of this, orrelating the sub-grid onditions with grid level onditions is a ne essity, sin e
the grid level onditions are the only information available.
The remainder of this se tion deals with one approa h to how to treat this problem.
3.2 Ba kground
With the introdu tion of the Eddy Break-Up model (EBU) by Magnussen and Hjertager
[24℄ in 1976, it be ame possible to treat turbulent diusion ombustion in a su esful
manner. Sin e then, the EBU model has be ome widespread and widely used in many
CFD odes. The su ess of the model an mainly be attributed to two things, the sim-
pli ity of the model, plus, at the time, la k of other diusion ame models. Although it
was rst and simple, it was not too simple. On the ontrary. In a re ent study by Gran
[14℄, in whi h dierent alternatives for a ounting for nite rate hemistry in turbulent
ombustion are investigated, it is on luded that the EBU on ept is the most attra tive
approa h for pra ti al purposes5 . Sin e the introdu tion of the EBU model, other models
5 Although this study was not dire tly related with spray ombustion.
17
have been derived, based on other prin iples, su h as the amelet on ept [29℄, the prob-
ability density fun tion (PDF) approa h [30℄ or the Lagrangian approa h [6℄. There have
also been extensions to the EBU on ept. However, all of these approa hes, ex ept for
the Lagrangian, have diÆ ulties handling omplex hemistry. The standard EBU only
uses one global rea tion. Although it is possible to extend it for omplex hemistry, it is
not lear how to do this. For instan e, one way, dierent from the one used here, an be
found in [7℄.
The amelet on ept is based on the assumption that the hemi al time s ale is mu h
faster than the turbulen e time s ale. The ame is, hen e, treated using a laminar ap-
proa h, where the turbulen e and hemistry have been de oupled. This is not appropriate
for Diesel spray ombustion as this on ept annot treat the important slow hemistry
onditions, sin e this assumption is not valid. And for predi ting the, for emissions, im-
portant ame lift-o [9℄, this is ru ial. Although, the PDF, theoreti ally, is the most or-
re t approa h, the number and omplexity of the various (unknown) orrelations between
spe ies and temperature, make the system untreatable. Using a Lagrangian approa h, the
probabilisti Eulerian Lagrangian (PEUL) model an treat omplex hemistry, although
slow hemistry is treated separately using a redu ed me hanism. In addition, fullling
the balan e equations lo ally is a problem in this approa h. Thus, it leaves some room
for improvement.
The Partially Stirred Rea tor (PaSR) on ept by Karlsson [17℄ is an extension of the
EBU approa h. The derivation is, however, somewhat ad ho and based on several pos-
tulates. It has, however, proven to work very well for turbulent Diesel spray ombustion
and provides the rst omplex hemistry treatment of the problem.
This work is a ontinuation of the work arried out by Karlsson [17℄.
3.3 The Referen e Spe ies Te hnique
Solving a hemi al system in a fully oupled fashion, when the number of rea tions is
of the order of about 100, is far too expensive. Hen e, to treat a detailed me hanism,
another approa h has been developed in whi h the rea tion set is solved sequentially, i.e.,
the rea tions are a ounted for one after another and the spe ies are updated after ea h
rea tion and fed into the next rea tion. Although the orre tness of this is yet to be
proven, it is based on the same reasoning as the widely used time splitting te hnique,
whi h is used for instan e in the KIVA odes, and thus, it appears to be a eptable.
An alternative pro edure is yet to be developed. Still, due to the stiness of the system
a spe ial te hnique, using a referen e spe ies for ea h rea tion, has been applied. This
approa h is appropriate when the integration step is larger than the smallest hemi al
time s ale, sin e the same algorithm an be applied to all rea tions without he king
whether they are slow or fast (equilibrium).
Normally, by using this approa h, the spe ies in danger of being driven to negative
on entration restri ts the integration step.
18
The referen e spe ies te hnique is used in the KIVA odes, [1, 2, 3℄, but is explained
nowhere. It will therefore be explained here.
Consider the following elementary rea tion
kf ;kb
#1 1 + #2 2 *
) #3 3 + #4 4 (62)
where #i and i are the rea tion stoi hiometri oeÆ ients and molar on entrations,
respe tively. For simpli ity, it is assumed that all #i = 1, sin e it is more spe i for
detailed hemistry, where the maximum value of #i is two for the radi al re ombination
rea tions.
The rate equation for the above rea tion is
d 1
dt
= d dt2 = !;_ d dt3 = d dt4 = !_ (63)
where !_ is dened similar to (26), but without the subs ript.
When solving Equation (63), it is ommonly a epted that one use an impli it s heme,
sin e the rea tion rate !_ is dependent on both temperature and on entration and an
dier in value by several orders of magnitude when the rea tions pro eed. The problem
is illustrated by dis retizing (63) for the forward rea tion and assuming !_ > 0
n1 +1 n1

= !_ x ) n1 +1 = n1 !_ x (64)
where !_ x is either evaluated at x = n, x = n + 1 or a ombination of both.
If !_ x is evaluated at x =n+1 n, it is lear from (64) that if the time step, , is suÆ iently
large, there is a danger of 1 be oming negative. Obviously, this is in orre t, sin e the
on entrations should tend towards the equilibrium solution !_ = 0, whi h for i = 1 yields
!eq
kb 3 4
1 eq
= kf 2
(65)
To over ome this de ien y, !_ x is evaluated at x = n+1 semi-impli itly in the following
way. Dierentiating !_ with respe t to time yields (kf and kb are held onstant)
! !
d!_ d 1 d 2 d 3 d 4
=k
dt f +
dt 2
k
1 dt + b
dt 4 3 dt (66)
whi h together with (63) yields
d!_ (67)
dt
= (kf ( 2 + 1) + kb( 4 + 3)) !_ = !_
where
= kf ( 2 + 1 ) + kb ( 4 + 3 ) (68)
19
Dis retizing Equation (67) with a semi-impli it s heme yields

!_ n+1 !_ n !_ n

= n !_ n+1 ) !_ n+1 =
1 + n (69)
To update the spe ies using !_ n+1, with the above form of !_ , would not be appropriate
either sin e the expression
" #n
!_ n !1 n !_ n kf 1 2 kb 3 4
1 = 1
1 + n ! 1 n = 1 kf ( 1 + 2 ) + kb( 3 + 4 ) (70)
n +1 n n
does not tend toward the equilibrium on entration eqi , see Equation (65). In order to
over ome this de ien y, the referen e spe ies on ept is introdu ed. The referen e spe ies
is dened as 'the spe ies most in danger of being driven negative', thus, it is the spe ies
whi h is being onsumed by the rea tion and has the lowest on entration. For the sake
of argument let's assume the referen e spe ies to be r = 1 , i.e., spe ies one. The partner
to spe ies one is, thus, 2 . Note, thus, that 2 > 1 and by assuming that kf 2 is larger
than the other terms in (68) we have
n (kf 2 )n (71)
With the above expression for , !_ n+1 an now be evaluated. For the referen e spe ies
this yields
! !
!_ n !1 n !_ n kf 1 2 kb 3 4 n kb 3 4 n
1 = 1
1 + n ! 1 n = 1 = k (72)
n +1 n n
kf 2 f 2
This way, the equilibrium ondition for ea h rea tion is automati ally ensured and
there is no need to treat equilibrium rea tions separately from the slow, kineti ally on-
trolled rea tions6.
3.4 The Partially Stirred Rea tor Con ept
In the Partially Stirred Rea tor (PaSR) approa h, a omputational ell is split into two
dierent zones, one zone, in whi h all rea tions o ur, and another, in whi h no rea tions
o ur. Thus, the omposition hanges due to mass ex hange with the rea ting zone.
Furthermore, the rea ting zone is treated as a perfe tly stirred rea tor (PSR), in whi h
the omposition is homogeneous (every spe ies is assumed to be perfe tly mixed with the
other ones). This allows us to disregard any u tuations when al ulating the hemi al
sour e terms.
6 Thisstatement is not really true, sin e eq
1 requires the equilibrium values of all the spe ies. However,
obtaining the true equilibrium value requires an iterative pro edure whi h is omputationally demanding
and therefore avoided.
20
Be ause the omputational ell is divided into two zones, the question now arise of how
to split the ell into the rea ting and non-rea ting part. How large is the mass fra tion
of the mixture taking part in the ombustion, and what governs the omposition of it?
As it turns out, the key issue in the PaSR approa h lies in answering these ques-
tions, as they des ribe the onne tion between the sub-grid information and the grid level
information.
The rea tive mass fra tion will be dened below as the al ulation is advan ed one
time step, from 0 to 1 , see Figure 4.
κ
1111111111111111
0000000000000000
*
0000000000000000
1111111111111111
0000000000000000
1111111111111111
0000000000000000
1111111111111111
0000000000000000
1111111111111111
0000000000000000
1111111111111111
C0 0000000000000000
1111111111111111
C C1
0000000000000000
1111111111111111
0000000000000000
1111111111111111
0000000000000000
1111111111111111
0000000000000000
1111111111111111
0000000000000000
1111111111111111
Figure 4: Con eptual pi ture of a PaSR

First, the model distinguishes between three molar on entrations:
0 is the averaged on entration in the feed of the ell and may be onsidered as the
initial averaged on entration in the ell.
is the unknown on entration in the rea tion zone on a sub-grid level in the unknown
rea tive fra tion of the ell material.
1 is the sought for, time averaged rea tor-exit on entration. This is also the averaged
on entration in the ell.
Having established this, the rea tor exit on entration an be obtained, from mass
onservation onsiderations, looking at Figure 4, as
1 = + (1 ) 0 (73)
where is the mass fra tion of the mixture that rea ts. Investigating Equation (73)
further, it is obvious that 1 an be obtained using a linear interpolation between 0 and
. Thus, plotting 0 , and 1 in the diagram of Figure 5, the following observations an
be made.
The whole pro ess an be divided into two sub-steps, pro eeding in parallel. In Figure
5, they are marked as I and II :
21
concentration
I II
f(c) c1
c0
τ τ mix
time
Figure 5: The rea tion/mixing step pro edure

I The initial on entration in the rea tion zone hanges from 0 to as it rea ts,
II The rea tive mixture, , is mixed with the unrea tive mixture, 0, by turbulen e,
resulting in the averaged on entration 1
Sin e 1 is the initial value for the next time step, the time between 0 and 1 must be the
integration step, . And sin e the turbulen e mixes with 0 , the time dieren e between
and 1 must be the hara teristi time for turbulen e, mix . The total rea tion time for
path I in Figure 5, an, thus, be onsidered as being in reased by the mixing time, from
to + mix .
From Figure 5 the following relations an be obtained, assuming that the slope of the
urve is equal to the rea tion rate in the rea tion zone, .
1 0 1

= = fm( ) (74)
mix
The last assumption,
1
= fm( ) mix
(75)
is also in agreement with the main assumption of the stationary amelet approa h in [20,
p.630℄. Thus,
1 0 1

= (76)
mix
whi h an be rearranged as

1 = + (1 ) 0 ; = (77)
+ mix
22
whi h learly states that if the integration step is larger than the turbulent mixing time,
i.e., 1, then most of what omes out of the rea tor will be from the rea tion
zone. Having established the rea tive fra tion, , it remains to eliminate the unknown
parameter in order to obtain 1.
Let us re apitulate the hemi al sour e term in the spe ies transport equation:
N N Ns Ns !
X X Y Y
fm ( ) = = (#00 #0 )
r r
fr Mm mr kf
r # r
s sr kb s sr #
0 00
m mr
r=1 r=1 s=1 s=1 !
XNr YNs YNs
= Mm #00mr kfr #s sr #0mr kbr #s sr
0
+ 00
| r=1 s=1 {z s=1 }

XNr YNs
1
YNs ! (78)
Mm 00 r
#mr kb s # sr 0 +
r
#mr kf s
00
# sr
0
| r =1 s =1 {z s=1 }
2
Nr
X
= (1
r r 2) = 1 2
r=1
where 1 and 2 are both positive. Above, the rea tion rate fm ( ), is evaluated at the
rea tion zone onditions . However, sin e is sub-grid information, it must be repla ed
by something known on a grid level.
Using Taylor expansion yields
f
fm ( ) = fm ( 1 ) + m ( 1 ) +
1 2 fm ( )2 (79)
2 2 1
where the diagonal elements in 2 fm = 2 are zero and the o-diagonal elements are ne-
gle ted. It should be noted that the Taylor expansion does not ontain any derivatives of
a higher order than two. Further, it is assumed that the dominating term in the Ja obian
is with respe t to the referen e spe ies, i.e., fm = r . The hemi al time an then be
dened from the Ja obian element
1 = fm : (80)
r
(Obtaining the hemi al time involves the same assumptions as when obtaining (71),
whi h is dis ussed in Se tion 3.3). Equation (79) now reads
1
fm ( ) = fm ( 1 ) (81)

By substituting the expression for in (81) with (77), we obtain
1 0
= f ( ) = f ( ) 1
1 1

(82)
m m 1 0 1
23
whi h leads to
1 0
= fm( 1 ) 1 ( 1 (1 ) 0 ) = fm ( 1 )
1
( 0 ) (83)
1
1
The terms ontaining 1 0 an, now, be grouped together as

1 + 1 ( ) = f ( ) (84)
1 0 m 1
and after manipulating the lhs, it takes the form

1 + mix ( ) = 1 0 + mix = 1 0 1
= fm ( 1) (85)
1 0
whi h nally yields
1 0

= fm( 1 ) (86)
where
= (87)
+ mix
and the nal result an be summarized as:
fm ( ) = fm ( 1 ) (88)
This is the orrelation for the hemi al sour e term on a sub-grid level, based on the
resolved information. Note that, fm ( 1) is treated impli itly, by using information from
the next time step, as des ribed in detail in Se tion 3.3.
The ex hange pro ess between the fresh, unrea ting mixture and the burned gases is
a ounted for by the hara teristi time mix .
There is a wide range of s ales in turbulent ows, from the largest eddies down to the
mole ular level, and to a ount for all these dierent s ales using only one hara teristi
value is of ourse a great simpli ation. The question is what to base the representation
mix on. In a study by Kjaldman [19℄ three dierent options have been investigated. They
were related to the Kolmogorov time s ale,
k (=")1=2 ;
the Taylor time s ale,
t k=";
and a geometri al mean of the Kolmogorov and Taylor time s ales,
p
k t k
whi h was proposed by Karlsson and Chomiak [18℄. Kjaldman reported that the Karlsson
and Chomiak approa h was better than using only the Kolmogorov time, but the best
24
results were obtained using the Taylor s ale. This result is in agreement with the ndings
here, where mix has been obtained from the k-" equation,
k
mix = Cmix ; (89)
"
and the model onstant Cmix was set to 0.005. This onstant an, however, vary between
0.001-0.3, depending on the ow. It should be noted that using mix k=" might not
always yield the best results, depending on the ow situation, as well as the hemi al
me hanism. Moreover, the small value of Cmix might be an indi ation that the Karlsson
and Chomiak approa h will yield better results using a larger onstant in front of pt k .
3.5 The PaSR Model: Observations and Impli ations
Treating the rea tive fra tion in a Lagrangian fashion, the governing equation for the
rea ting spe ies on a sub-grid s ale is
d
dt
= Dsgsr2 + f ( ) (90)
where Dsgs is the sub-grid diusion. Solving (90) presents some fundamental problems.
First, the problem is not well posed, sin e al ulating (tn+1) requires (tn), whi h is
unknown. Se ond, the spatial resolution is too oarse to resolve the dis retized operator
r.
Sin e the r operator is unresolved, the operator Dsgsr2 is modeled by the turbulent
hara teristi time as 1
D r2
sgs
mix
(91)
where mix is obtained from the turbulen e model. Note that must be repla ed by 1
in order to satisfy the equilibrium onstraint ! 1 as d =dt ! 0, f ( ) ! 0. Equation
(90) now reads
d 1
dt
= mix
+ f ( ); (92)
whi h is the same equation as used in the probabilisti Eulerian Lagrangian (PEUL)
model [6℄; if mix = IEM , where IEM is dened as the hara teristi time for Intera tion
Ex hange with the Mean.
However, using relation (74) we obtain
d
dt
= f ( ) + f ( ) = 0 (93)
implying that is in equilibrium/steady-state.
This implies that the rea tions in the rea tive zone pro eed at a rate determined by
how strong the mixing, or intera tion with the mean, is.
25
Further, let us onsider the rea tion rate for rea tion i
fmi ( ) = 1i 2i ; (94)
and re all the denition of the referen e spe ies, r , whi h is used to al ulate the rea tion
rate. Linearizing Equation (94) around r , by using the information at the urrent time
step, we nd that the linear form of (94) is given by (sin e r is only present in 2i )

fmi ( ) = (1i )0 (2i )0 0r (95)
r
Dierentiating (95) yields,
dfmi ( )
= ( 20) d dtr = ( 20) fmi ( );
i 0 i 0
dt
(96)
r r
sin e (1i )0 and (2i )0 are held onstant. To obtain the rea tion rate at the next time step,
a semi-impli it s heme is applied to (96), (supers ript zero is the value at this time step
and supers ript one denotes the value at the next time step)
dfmi ( ) f 1 f 0
= (2) f 1
i 0
dt
= 0r
(97)
whi h yields,
f0 0 = 1 0 ; = r + (2 )
0 i 0
f1 = 0 (98)
r + (2i )0 r r f0
Equation (98) yields an expression for both the rea tion rate at the next time step and
the hemi al time. By inserting (98) in (88) we nd

fmi ( ) = fmi ( 1 ) = fmi ( 1 )
+ mix
0r +(2i )0
(98) f0
= f0
0r (99)
r +(2 )
0
f0
i 0
+ mix 0r + (2)
i 0
f 0 0r
= 0r f 0 mix + (2i )0
With the above expression for the rea tion rate (99) two limiting extremes an be
identied, the homogeneous rate, mix ! 0, and, the mixing ontrolled rate, where the
term f 0mix is dominant.
Investigating the rst ase, mix ! 0, yields
f 0 0r f0
fmi ( ) = 0 f 0 mix + (2i )
! 1 + (2i )= 0r (100)
r
26
where the rea tion rate is redu ed to a quasi-laminar approa h, where = 1 , a ording to
Equation (77), in the rea tion rate terms.
Investigating the se ond ase, where f 0mix dominates, yields
f 0 0r
fmi ( ) = 0 f 0 mix + (2i )
! r (101)
r mix
whi h is equivalent to the eddy break-up rate, in parti ular the Magnussen and Hjertager
[24℄ rea tion rate. To illustrate this, let us start with the expression for the rea tion rate
given in [24℄
"
f ( ) = A min f ; ;
o B p 1
o B p
= A min f ; s ; 1 + s (102)
k s 1+s mix
where A and B are model onstants and f , o and p are the fuel-, oxidizer- and produ t
on entration, respe tively. It should be noted that the Magnussen model is valid only
for one global rea tion, in the form,
f + s o ! (1 + s) p (103)
If a more detailed me hanism is used with, for instan e, two and/or more than one
rea tion, it is not lear how to use the Magnussen model. Moreover, the un ertainties in
determining the model onstants in rease dramati ally. The produ t term, B p=(1+ s) is
not important in our analysis be ause it is introdu ed to des ribe the temperature level
orresponding to the moment when mixture ignition is a hieved.
Supposing, for simpli ity s = 1, in the rea tion of the form (103), the quasi-laminar
rea tion rate is given by the expression
jf ( )j = kf f o (104)
whi h, essentially reads
jf ( )P aSRj f o = f (1 f ) (105)
whi h redu es to the Magnussen and Hjertager rea tion rate
jf ( )Magnussenj min( f ; 1 f ) (106)
The plot of the dierent expressions for the rates, jf ( )j, an be seen in Figure 6. Thus,
to des ribe the Magnussen limiting spe ies, the minimum operator is introdu ed and from
this, it be omes lear that the Magnussen limiting spe ies and the referen e spe ies are
equivalent, as the minimum operator an be seen as approximating the fun tion (1 ).
Another interesting observation is that the PaSR rea tion rate (99) an be dedu ed in
a ompletely dierent way.
The total ele tri al resistan e, R, of two parallel onne ted resistan es R1 and R2 is
obtained in the following way
1= 1+1 (107)
R R1 R2
27
0.5
0.45
0.4 Magnussen
0.35
PaSR
0.3
reaction rate
PaSR
0.25
0.2
0.15
0.1
0.05
0
0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1
fuel concentration
Figure 6: The rea tion rates as a fun tion of fuel on entration. The two PaSR graphs
dier by a onstant two.
and by viewing the two limiting rea tion rates, (100) and (101) as parallel pro esses, the
overall rea tion rate an be written as
1 = 1 + 1
fmi ( ) f (mix ! 0) f (mix ! 1)
= 1 + (f20) = r mix
i 0 0
0r (108)
= r + (2) f mix
0 i 0 0
f 0 0r
whi h obviously is equivalent to (99).
In light of this, an analogy between ele tri al ir uits and ombustion an be drawn:
As the resistan e of two parallel onne ted resistan es is determined by their harmoni
average7 , likewise the overall rea tion rate in the PaSR model is determined by the har-
moni average of the quasi-homogeneous rate and the turbulent mixing ontrolled rate. It
is important to note that both rates must be dened using the same limiting, or referen e,
spe ies.
Even though the rea tor is split into two parts, there is only one ommon temperature
for both zones. It has not been established whether or not this simpli ation is important.
The produ tion of NOx is sensitive to the temperature and may require the onditions
in the rea tion zone to be restored and this may require keeping tra k of two dierent
temperatures. This is a question for future resear h and has not been investigated here.
7 The harmoni average only diers by a fa tor of two sin e it is dened as R2 = R11 + R12
28
4 IMPLEMENTING A LAGRANGIAN REPRESENTATION OF THE SPRAY
4 Implementing a Lagrangian Representation of the

Spray
This one is tri ky - it involves imaginary numbers, like eleventeen.
- Bill Watterson (Calvin and Hobbes)
4.1 Introdu tion

This se tion deals with how to implement a Lagrangian representation of the spray in an
Eulerian framework. At rst glan e, this might seem trivial, but as will be shown below,
there are some intri ate details whi h an lead to erroneous behavior if are is not taken.
It is the author's experien e that the way the spray models have been implemented is
of importan e sin e this an, and must, in uen e the behavior of the spray sub-models.
Hen e, omparing spray sub-models for dierent odes an be misleading, sin e a model's
behavior, good or bad, might depend on the implementation and not on the model itself.
By revealing these details it is the author's wish that by doing so it will help someone
and any mistakes made by the author will be dis overed.
The implementation below des ribes how the models have been implemented in FOAM
[36℄. This is something that might belong in a manual, but as this is a universal problem
for all CFD odes, this thesis might be the proper pla e. Moreover, this knowledge, or
information, has not been found anywhere.
4.2 Tra king
Tra king the par els is the most fundamental operation. This in ludes the 'in-whi h-
ell-am-I' fun tionality. Of ourse, the par els must have a position, but they must also
belong to a ell. This is fundamental if the par els are to intera t with the surrounding
Eulerian eld. Currently, there are two main approa hes for tra king a par el, they will
here be referred to, for la k of a better word, the Lose-Find (LF) algorithm and the
Fa e-To-Fa e (F2F) algorithm. The LF algorithm moves the par el along its path, ud t,
disregarding the mesh, and then nds out whi h ell it belongs to by performing a sear h.
This approa h is very easy to implement and suitable for expli it odes in whi h the
integration step must be small and therefore the par el does not move mu h. The sear h
algorithm thus starts by looking for the par el in the same ell (whi h is where it most
often is). If the par el does not belong to the same ell, but has moved into a new ell,
the algorithm sear hes the neighboring ells, until the par el is either found or the sear h
is expanded further to over the entire mesh. However, sear hing the entire domain is a
time- onsuming task and should be avoided; it is most probably an indi ation that there
is a problem in the tra king, or sear h, algorithm.
For an impli it ode, in whi h the integration step is mu h larger, this pro edure is
inappropriate and there is no guarantee, sin e there is no he k, that the par el passes
29
every ell along its path. See Figure 7, in whi h a par el moves from position I to II
during one time step, thereby missing several ells in-between.
I
11111111111
00000000000
00000000000
11111111111
00000000000
11111111111
00000000000
11111111111
00000000000
11111111111
00000000000
11111111111
00000000000
11111111111
00000000000
11111111111
00000000000
11111111111
00000000000
11111111111
00000000000
11111111111
00000000000
11111111111
00000000000
11111111111
00000000000
11111111111
00000000000
11111111111
00
11
00000000000
11111111111
00
11
00
11 II
00
11
Figure 7: Possible s enario using the LF tra king when the time step is too large.
This situation is una eptable for both a ura y and stability reasons, as it will reate
a sour e eld whi h is very 'spiky' and has a high intensity, sin e the LF algorithm
distributes the sour e from the par el to only one ell during the full time step. This
limits the maximum time step and the advantages of using an impli it ode are thereby
diminished.
The F2F tra king algorithm only requires one sear h, whi h is performed when the
par el is rst introdu ed into the domain. From then on there is no need to look for it
again (if the tra king algorithm is robust enough). Consider Figure 8, in whi h the par el
n^ 2
n^1
up
x
n^ 4
n^ 3
Figure 8: Par el in a ell.

is inside a ell and its position and velo ity are x and up, respe tively. A ell is dened
by its fa es and the ell fa es are dened by their outward pointing fa e normals, n^ i, and
some arbitrary point on the fa e, most ommonly the fa e enter, i. A par el does not
leave its ell during the integration step if i > 1 for all i, where
i = i
( x) n^ i : (109)
(upt) n^ i
If the par el does not hange ell, all the Lagrangian sour e terms in the Eulerian equations
an be al ulated and the par el moved to the end of its traje tory.
30
However, if some i < 1, the par el hits fa e i and = min(i) > 0 is the fa e it hits
rst. If the par el hits a fa e, the par el is then moved for t time to its new position
on fa e i, whi h is xnew = xold + upt. The sour e terms are al ulated for ell i and
the par el now belongs to the neighboring ell of fa e i. This pro edure is then repeated
until the par el has moved the whole integration step t.
This ensures the par el going through every ell it passes without any error in the
sour e term al ulation as it hanges ells and there are no time step restri tions due to
its velo ity.
Using the F2F tra king te hnique has, however, some quite intri ate loop-holes that
may result in the par els being lost, if are is not taken. These loop-holes and how to
avoid them are dis ussed in Appendix A.
As for the 'in-whi h- ell-am-I' fun tionality, the easiest way to he k whether or not
a par el belongs to a ell is by he king that i <= 0 for every fa e, where
i = (x i ) n^ i (110)
^ i the fa e normal. This
x is the position of the par el, a referen e point on fa e i and n
is a fool-proof method when the ell is a tet, but on a hex mesh, this method will fail if
i
the situation looks as in Figure 9. However, using the F2F tra king algorithm on a hex
Figure 9: Par el in a on ave ell, where the lookup will fail using the method suggested
here.
mesh, the tet de omposition has already been performed and thus the tet's are already
available.
4.3 The Equation of Motion
Dis retizing and integrating the equation of motion for a par el presents some problems
that an be ategorized under the following ategories:
Turbulent dispersion (Unresolved random u tuations in the Eulerian phase) .
Lagrangian / Eulerian des ription dis repan y.
31
Lagrangian / Eulerian oupling.

The meaning of ea h one of these will be overed in detail below.
All of the three problems mentioned above are present not only in the momentum
equation, but in the mass and energy equations as well.
4.3.1 Turbulent Dispersion
Be ause the Eulerian momentum equations have been averaged, in some way, the instan-
taneous velo ity u, a ting on the par el, is thus unknown. Writing Equation (32) in terms
of the known averaged and unknown u tuating velo ity then reads
= ud (u + u ) + g
dud 0
dt
(111)
u
where u0 is the velo ity u tuation, whi h has to be modeled, see for instan e [12, 28℄
(u0 is also in luded in the evaluation of and CD .). In order to obtain the velo ity
of the par el at the next time level, Equation (111) has to be integrated, and sin e the
u
analyti al expression of the r.h.s of (111) is unknown, it is assumed to be onstant during

the integration step. Hen e, integrating (111) yields:
u (t + t)
d 0 u (t ) =
d 0 (u (t + t) (u(t ) + u0)) t + gt
d 0 (112)
0 u
where the par el velo ity on the r.h.s has been evaluated impli itly and the gaseous
velo ity expli itly. Thus, the velo ity for the next time step is obtained from
ud (t0 ) + t(u(t0 ) + g ) t u0
ud (t0 + t) = + (113)
u u
t + t + u u
The dispersion ee t will also be present when al ulating the par el position,
Z t0 +t
dxd
dt
= ud ; ) xd (t0 + t) xd (t0 ) = t0
ud ( )d (114)
whi h is evaluated expli itly, and the random u tuation a ounting for the turbulen e,
x0 is added
xd (t0 + t) = xd (t0 ) + tud (t0 ) + x (115)
0
The purpose of in luding x0 and u0 is to a ount for the in uen e of the random
turbulent u tuations on the par el. The turbulent dispersion is important when the
relative velo ity is relatively low, like in parti les transported by air, see for instan e [23℄.
In diesel spray appli ations, it is, however, of minor importan e, sin e the relative velo ity
is very high and the liquid evaporates qui kly.
The implementation of turbulent dispersion will not be des ribed here. It is modeled
using the 'random walk pro edure' as des ribed in [28, 4℄
32
4.3.2 Lagrangian-Eulerian Des ription Dis repan y
Be ause the par el moves ontinously through the omputational mesh and the gaseous
velo ity is stored in xed positions, either ell enters or verti es, how to evaluate the
gaseous velo ity, u in Equation (113), at the par el position is an open question. The
dierent strategies are either to use the velo ity at the position losest to the par el, or
to interpolate the velo ity, using a set of the losest positions. In Figure 10, taken from
[4℄, the 2-D spray patterns from four dierent CFD odes are shown. From left to right,
they are SPICE, KIVA, CHAMPION and FLUENT. They represent the same ase, at the
same time, and although the turbulent dispersion makes the sprays look more 'random'
and dierent breakup models have been used, one important and obvious, observation
an be made. They all are very dierent. The most signi ant reason for the dieren e in
Figure 10: Spray patterns for dierent CFD odes.

the spray pattern is due to the dieren e in how the evaluation of the relative velo ity is
performed. The SPICE and CHAMPION ode use interpolation, while the others; KIVA
and FLUENT, use the value at the losest position. The par els at the tip of the spray
are traveling in an adverse pressure gradient, hen e the radial velo ity omponent, at
the tip, is in the outward dire tion. The ee t this has on the par els is most visible in
the non-interpolating odes, KIVA and FLUENT, where the par els lose to the axis of
symmetry tend to go outwards, thus reating a hollow-like shape. For the odes using
interpolation the tip of the spray is sharper. This behavior depends on the dis ontinuity
in the gaseous velo ity eld, as seen by the par el. Thus, if this behavior is to be avoided,
the type of interpolation used is important, sin e not all methods of interpolation are
ontinuous. It also matters if the velo ities are stored in a staggered arrangement or not.
33
The most ommon and easiest method of interpolation is inverse distan e weighting,
where the velo ity, u , is evaluated by using the losest verti es, or fa es, as
(x) = P1 (iu i); i = max(Æ; 1jx j) :
X
u (116)
i i i
where x is the par el position and i the position at whi h the velo ity u i is stored. Æ
is some small number to prevent division by zero. As the par el moves from one ell to
another it hanges the set from whi h the velo ity is interpolated and for the method
above, this swit h makes u appear to be non- ontinuous. Therefore, another method will
be presented below, in whi h the par el experien es a ontinuous ow eld.
This, however, assumes that the par el is in a tetrahedron. In Figure 11, the distan e
vertex i
βi
x
αi
base i
Figure 11: Interpolating inside a tetrahedron.

from vertex i, where the gaseous velo ity, ui, is stored, to base i is i + i and the distan e
from base i to the par el is i. The interpolated velo ity at the par el position, x, is then
4
X i
( )=
u x
i + i
ui : (117)
i=1
Cal ulating all the i and i is, however, quite expensive.

Using an interpolated velo ity also requires some onsideration when al ulating the
momentum ontribution to the gas. If the par el only intera ts with the ell it is in,
problems an easily arise. Consider the situation depi ted in Figure 12, in whi h the
par el is in ell 2. The velo ity of the par el is Ud and U2 < Ud < U1.
The interpolated Eulerian velo ity at the par el position an, thus, be larger than the
velo ity of the par el. This means that the par el experien es an a eleration and will
in rease its velo ity. Thus, it will gain momentum, whi h it must take from the Eulerian
phase. And, sin e the par el only intera ts with the ell it is in, this will redu e the
momentum in that ell and, hen e, lower the Eulerian velo ity.
But, how an a par el gain momentum in a ell whi h has a lower velo ity than the
par el itself? This problem has not been addressed, sin e it is not as serious for the
34
U1 U2
Ud
1 2
Figure 12: Par el in a velo ity eld with a gradient.

momentum as it is for the energy, whi h will be addressed in Se tion 4.4. In fa t, it
appears to redu e the grid dependen y, whi h will be shown in Se tion 5. It is also a
question of interpretation. Is the the velo ity in the ell a representative average or just
the value at the position it is stored?
4.3.3 Lagrangian-Eulerian Coupling
The last item, regarding the equation of motion, is how to handle the Lagrangian-Eulerian
oupling. One of the purposes with the FOAM implementation is portability and mod-
ularity. The spray pa kage should fun tion like an add-on module and it should be easy
and fast to add to an already existing ode, with a minimum of modi ations. The La-
grangian and Eulerian al ulations have therefore been fully de oupled. Advan ing the
al ulation one time step is performed in the following manner:
The Eulerian solution is frozen at time level n and the par els are advan ed one by
one, to time level n +1. All the sour e terms in the mass, momentum and energy equation
are thus evaluated using the information from time level n. When the Lagrangian phase
is done, the Eulerian al ulation is performed using the Lagrangian sour e terms from
time level n + 1.
Performing a al ulation in a fully oupled manner would not only be very expensive,
but most likely also unstable, at least for the momentum. This an easily be realized.
Imagine a par el traveling along a path, thus modifying the gas eld. It is not likely that
it will travel along the same path through the same ells in every iteration if the gaseous
velo ity eld hanges. Thus, if a par el is lose to a fa e, and it passes a dierent ell
every iteration, onvergen e will never be obtained. And sin e Murphy's Law8 always
applies, oupled momentum al ulations should be avoided. This problem is also linked
with the par el only intera ting with the ell it is urrently in. Another onsequen e of the
de oupling should also be mentioned. Imagine a onstant volume vessel, lled with zero
velo ity air. The rst par els inje ted into the vessel will experien e zero gas velo ity,
8 Edward A. Murphy, Jr. - If there are two or more ways to do something, and one of those ways
an result in a atastrophe, then someone will do it (1949). Murphy's Law is, however, more ommonly
known as - Anything that an go wrong, will, whi h is Finagle's Law of Dynami Negatives
35
the relative velo ity will therefore be higher than it should and the liquid penetration
will most likely be under-predi ted. Liquid penetration therefore not only depends on
breakup, or the evaporation model, but also on the integration step.
4.4 The Liquid Mass and Heat Transfer

The de oupling of the Lagrangian and Eulerian al ulation is most important for the
energy equation. Integration step restri tions in impli it CFD odes are mainly due to
the energy/evaporation and too large time steps may result in negative gas temperatures.
This is due to the fa t that every par el passing a ell experien es the same temperature.
Thus, if many par els pass through the same ell, the energy required to evaporate the
par els may result, when the total energy drainage is summed up, in that there is more
energy taken out of the ell than is a tually available, hen e, the negative temperature,
whi h most ertainly will rash the al ulation. One way to over ome this de ien y is to
pass a opy of the enthalpy and spe ies eld to the Lagrangian phase. When the par el
evaporates these opies are modied and subsequent par els experien e a more orre t
environment. So, when the 100:th par el passes through a ell, the par el will experien e
a older environment and the temperature is less likely to be driven to a negative value.
As in the previous se tion, the question now arises - How to evaluate the temperature at
the par el position. As mentioned earlier, the gaseous temperature at the par el position
is not obtained by interpolation. This is due to the following reason.
Imagine Figure 12 again, but now with the temperature instead of velo ity [25℄. The
droplet is in ell 2 and T2 < Td < T1 .
Interpolating the gaseous temperature may thus result in the gaseous temperature
being higher than the droplet temperature. Hen e, heat is transferred from the ell, with
a lower temperature than the droplet, to the droplet and the 2:nd law of thermodynami s
has been violated.
And the on lusion is that interpolation is not always better.
When solving the mass and energy equation numeri ally, a semi-impli it method is
preferable, espe ially for the evaporation, as this prevents the mass, or diameter, from
being driven to negative values. Hen e the new diameter of the droplet is obtained as
Dn+1 Dn D n+1 D n
t = 3e
n ) Dn+1 =
1 + t=(3en ) (118)
As the mass of the par el be omes lower than some small value it is removed from the
omputations and the mass, momentum and energy added to the gas for onsisten y. The
new par el temperature is also obtained semi-impli itly from (40) as:
!n !n
Tdn+1 Tdn f hv
t =( Tn Tdn+1 ) h l;d e
(119)
36
whi h yields " # 1" !#n

Tdn+1 =
f
1 + t Td + t f T hv
l;d e
(120)
h h
4.5 The Breakup Model

The purpose of the se ondary breakup model is to redu e the hara teristi size of the
par els due to aerodynami for es. Among the spray sub-models, it is the se ondary
breakup model that has attra ted the most attention. Modifying the breakup model is
relatively straightforward, sin e the mass, heat and momentum transfer depend on the
size of the droplets. It is, thus, by ontrolling the size of the par els possible to in uen e
both evaporation rate history and liquid penetration, with only one model.
The rate expression used to al ulate the size of the parent par el in Equation (52) is
dis retized using an impli it method:
rn+1 rn
= rn+1 r
; ) rn+1 = 1 +

t 1 rn + t r (121)
t kh kh kh
The size of the hild par el, r , stripped from the parent par el, is used to al ulate
how mu h mass that has been stripped from the parent par el. But, sin e adding a par el
every time step would lead to a dependen e of time step and an abundan e of small
droplets, a limit of how mu h mass must be stripped before a new par el is introdu ed
into the al ulation, is used. This is typi ally 5-10 % of the parent par el mass.
If a new par el is introdu ed, the hild par el inherits the statisti al number of droplets
from the parent par el and its radius is set to r . The new parent radius is dedu ed, as
normal, from the rate equation and the number of droplets in the parent par el is set so
that the liquid mass is onserved.
The RT mode of the KHRT breakup model does not introdu e any new par els. When
RT breakup o urs, the par els new statisti al number of droplets is set to
r
Np;new = max(1; )Np;old ; (122)
t
and the new radius is set to onserve mass.

4.6 The Lagrangian Solution Pro edure
Be ause of the de oupling of the liquid and gas phase, the liquid phase is treated rst.
This is done in the following way:
1. Existing par els are moved up to the urrent time, while at the same ex hanging
heat, mass and momentum. During this phase the sour e terms for the phase
intera tion are al ulated.
37
2. The mass and number of par els to be inje ted during the urrent time step are
al ulated and the new par els are inje ted, either sequentially or all at the same
time, and moved up to the urrent time.
3. Clean up the spray. Par els with very small mass are removed from the al ulation.
4. The various sub-models are applied sequentially: breakup, ollision and turbulent
dispersion.
The par els have now been moved from time level n to time level n + 1.
38
5 RESULTS AND DISCUSSION
5 Results and Dis ussion

\ Oh bother", said Pooh
- A.A. Milne
The results summarized in this se tion are ndings that have not been in luded in the
papers. The reader is, therefore, referred to the papers for results regarding experimental
omparisons and engine appli ations.
In this se tion, the various parametri studies behind the above mentioned results
are presented, sin e these studies often have to be left out of the papers due to volume
restri tions in the material presented for publi ation.
All the studies below have been done in a onstant volume, sin e this allows for more
ontrol over the simulation.
By in luding many spe ies and rea tions in the simulations, the omputational time is
naturally in reased. However, the in rease is not dramati . Typi al run times are in the
order of one hour to one day for a 2D ase and one to two weeks for a 3D ase, depending,
of ourse, on how long the simulation time is.
The omputers used to perform the simulations were either LINUX based PCs or an
SGI Origin2000.
5.1 Mesh Dependen e Analysis
The liquid penetration is sensitive to the ell size, espe ially in the radial dire tion. As an
2−D, 50 bar, 800 K, 6.0 mg N−Heptane
6
0.5x0.5mm
0.5x1.0mm
2
1.0x0.5mm
1.0x1.0mm
0
0 0.2 0.4 0.6 0.8 1 1.2 1.4 1.6 1.8 2
time (s) −3
x 10
Figure 13: Leading droplet position for dierent grids with resolution r x z.
be seen in Figure 13, by redu ing the ell size in the radial dire tion, the liquid penetration
is in reased and in general, using a ner mesh will in rease the liquid penetration. The
breakup model used for obtaining the results in Figure 13 was the TAB model. The TAB
model is known to produ e very small droplets lose to the inje tor. To investigate the
39
reasons behind the sensitivity to ell size, two dierent 2-D axi-symmetri grids were used
with ell sizes r = 1:0 mm and r = 0:5 mm, while the ell size along the axis of
symmetry was 1.0 mm. The breakup model was turned o and two dierent sizes of the
initial droplet size were used on ea h grid. They were 1.0 m and 0.01 m. The inje ton
velo ity was set to a onstant 223 m/s. Sin e the drag, heat and mass transfer depend on
the relative velo ity, investigating the relative velo ity lose to the inje tor was performed
by averaging the relative velo ity for all droplets loser than 3.0 m from the inje tor.
No interpolation No interpolation
10000 5
r0=1.0mu, dr=1.0mu r0=1.0mu, dr=1.0mm
r0=0.01mu, dr=1.0mm r0=0.01mu, dr=1.0mm
r0=1.0mu, dr=0.5mm r0=1.0mu, dr=0.5mm
r0=0.01mu, dr=0.5mm r0=0.01mu, dr=0.5mm
8000 4
Leading droplet position (cm)

Relative velocity (cm/s)
6000 3
4000 2
2000 1
0 0
0 0.0005 0.001 0 0.0005 0.001
Time (s) Time (s)
Figure 14: Averaged relative velo ity for the par els within 3.0 m from the inje tor and
the orresponding leading droplet position, with no interpolation
Interpolation Interpolation
10000 5
r0=1.0mu, dr=1.0mm r0=1.0mu, dr=1.0mm
r0=0.01mu, dr=1.0mm r0=0.01mu, dr=1.0mm
r0=1.0mu, dr=0.5mm r0=1.0mu, dr=0.5mm
r0=0.01mu, dr=0.5mm r0=0.01mu, dr=0.5mm
8000 4
Leading droplet position (cm)
Relative velocity (cm/s)
6000 3
4000 2
2000 1
0 0
0 0.0005 0.001 0 0.0005 0.001
Time (s) Time (s)
Figure 15: Averaged relative velo ity for the par els within 3.0 m from the inje tor with
interpolation
In Figure 14, the dieren e in relative velo ity for the 1.0 m droplets is very small,
40
while the dieren e for the 0.01 m droplets is very large. The momentum ex hange is
mu h larger for the smaller droplets. Hen e, if the ells are small enough to apture the
velo ity gradient lose to the inje tor, this will result in a gaseous jet with a velo ity lose
to the liquid par els and, thus, a low relative velo ity. When the grid is too oarse, the
numeri al diusion, together with the fa t that the momentum in rease yields a lower
in rease in velo ity, results in a mu h higher relative velo ity.
In Figure 14, no interpolation was used to al ulate the relative velo ity and to inves-
tigate the ee t of using interpolation, the same ases are shown in Figures 15.
As an be seen, by omparing Figure 15 with 14, when using interpolation, the dier-
en e in both relative velo ity and liquid penetration is redu ed. This will, thus, redu e
grid sensitivity sin e the phase ex hange depends on, espe ially, the relative velo ity.
5.2 Turbulent Parameters Analysis
The in uen e of the turbulen e parameters on vapor penetration was investigated in
Figure 16. The two parameters varied were the turbulent energy, k, and the turbulent
length s ale lt . As an be seen, the largest in uen e on the penetration is obtained by
800 K, 50 bar, N−Heptane 6.0 mg, dr*dz = 0.5 mm * 1.0 mm
8
6
Vapor Penetration, 10 % mass. (cm)
3 tkei= 10, scli= 0.01

tkei= 10, scli= 0.1
tkei= 10, scli=1.0
2 tkei= 1000, scli= 0.01
tkei= 1000, scli= 0.1
tkei= 1000, scli=1.0
1
tkei=100000, scli= 0.01
tkei=100000, scli= 0.1
tkei=100000, scli=1.0
0
0 0.2 0.4 0.6 0.8 1 1.2 1.4 1.6 1.8 2
Time (s) −3
x 10
Figure 16: Vapor penetration for dierent ombinations of turbulent parameters.

varying the turbulent length s ale, where the general trend is that in reasing the turbulent
length s ale redu es the vapor penetration. This an be explained by the hange in
turbulent vis osity t .
k2
t = C = C k1=2 lt (123)
"
Hen e, the turbulent vis osity is linearly dependent on the length s ale, while the variation
in k is only to the power of 1=2. Thus, in reasing the initial turbulent length s ale will
in rease the gaseous ee tive vis osity, whi h redu es the penetration length. In reasing
41
the turbulent energy should, thus, also de rease the penetration length, but the total
ee t is un lear as the longest penetration, for a given lt , is for the medium value of k.
The redu tion in penetration is due to the diusion of the fuel vapor.
5.3 Collision Modeling
As pointed out in Se tion 2.2.6, the standard ollision model in the KIVA ode is very grid
dependent. To show this, two impinging jets are set up in a onstant volume as in Figure
17. To minimize the in en e of the gas, the breakup model was turned o and the size of
the droplets were set to the size of the nozzle, with a diameter of 0.1 mm. This allows the
droplets to move relatively undisturbed the gaseous eld, preventing them from following
any eventual gas motion. The turbulent dispersion was also turned o. To investigate
the in uen e of the size of the grid ells and where the ollision o urs in the mesh, four
dierent grids were used, where the number of grid ells in the horisontal dire tion was
varied between 10, 11, 20 and 21. Sin e the expe ted pla e of ollision is in the enter of
the domain, the ollisons will o ur on a grid line, for an even number of horisontal ells,
and in the enter of a ell, for an odd number of horisontal ells. In Figure 17, the top row
is the 20- ell ase and the bottom row is the 21- ell ase. No ollision model was used (for
referen e) in the left, in the enter the original ollision model is used and to the right the
mesh independent ollision formulation is used. Looking at Figures 17(b) and 17(e), in
whi h the original ollision model has been used, it is lear that the han e for ollision is
pra ti ally redu ed to zero when the par els meet at a grid line. By doubling the ell size,
the probability for ollision is redu ed by half. However, by doubling the size of the ell,
a larger number of par els o upies the same ell and the ee t an be seen by omparing
Figure 17(e) with 18(e). Many more par els ollide in the larger sized ells ase 18(e),
than in 17(e), where the ells are half the size. This feature is very unattra tive, sin e the
standard pro edure to he k for a grid-indepent solution will not work in this ase. In
fa t, by redu ing the ell size in absurdum, par els will move independently of the others
and never ollide, sin e the ells are too small to hold more than one droplet.
Investigating the results from the mesh independent formulation, it is obvious that the
results are truly mesh independent. Although this method is more expensive, it is still
attra tive as it oers a solution to an otherwise unsolvable problem. In the simulations
below the onstant, C2 = 0, in Equation (61), whi h means that all par els rossing ea h
others path, within the time step, will ollide. This overpredi ts the ollision frequen y
and was used here only for demonstration purposes.
5.4 Mi ro Mixing Time
To investigate the in uen e of dierent mi ro mixing times, mix . Constant inje tion with
a liquid temperature of 300K into a gas with 50bar, 800K was set up. The ' old' liquid
was hosen to make the ame lifto longer, hen e enhan ing any dieren e in mix. The
42
(a) 20x50, no model (b) 20x50, kiva model ( ) 20x50, new model
(d) 21x50, no model (e) 21x50, kiva model (f) 21x50, new model
Figure 17: Comparison of ollision models for two dierent grids, with 'smaller' ells
gures in Figure 19 are arranged in in reasing order, where the shortest expression for
mix is at the top and the longest at the bottom. It is immediately lear that by in reasing
the mixing time, the ame lift o is in reased., whi h is in omplian e with Equations
(87) and (88).
43
(a) 10x50, no model (b) 10x50, kiva model ( ) 10x50, new model
(d) 11x50, no model (e) 11x50, kiva model (f) 11x50, new model
Figure 18: Comparison of ollision models for two dierent grids, with 'larger' ells
44
(a) mix = 0
(b) mix = 0:2

pk t
( ) mix = 0:02t
(d) mix = 0:2t
Figure 19: The temperature eld for ontinous spray inje tion using dierent mixing
times.
45
6 CONCLUSIONS
6 Con lusions
I do not feel obliged to believe that the same God who has endowed us with sense, reason, and
intelle t has intended us to forgo their use.
- Galileo Galilei
This thesis presents the appli ation of CFD to spray ombustion analysis. Improved
sub-models for turbulen e/ hemistry intera tion using a detailed hemistry approa h
is presented. The omputer model was applied to a onstant volume apparatus with
n-heptane and DME as a fuel and reasonable agreement with experimental data was
a hieved, although spray simulations are sensitive to the ell size.
When omparing numeri al spray ombustion simulations with experimental data, it
is important to know the initial onditions of the turbulen e hara teristi s and to use a
orre t inje tion rate s hedule of the liquid fuel, sin e the simulation is espe ially sensitive
to these parameters. However, it is not ertain that the best result would be obtained if
the experimental results of these parameters were obtained and used in the simulation,
as this might depend on the hoi e of turbulen e model, as well. In this thesis the k-",
either standard or RNG, has been used throughout and no spe ial investigation of this
statements has been performed. However, the k-" model is 'tuned' only for stationary
situations, while spray ombustion is a highly transient phenomenon.
Constant volume al ulations are attra tive, sin e they oer the possibility to study the
in uen e of ea h parameter. In an engine al ulation, in whi h the ell size and turbulent
parameters are more diÆ ult to ontrol, it is even more important that experimental
results are available to validate the al ulations. Still, when the problem setup has been
tuned, good agreement an be obtained.
In ontrast to single-phase ows where it is almost always possible to obtain mesh
independent results, whi h are dependent only on the models, Lagrangian spray al u-
lations do not obey this 'law,' be ause the smaller the ell size does not always yield a
better result. If a omplete solution to this problem ould be dis overed, it would be a
major breakthrough in the modeling.
46
7 FUTURE WORK
7 Future Work
I like work; it fas inates me. I an sit and look at it for hours
- Jerome K. Jerome
In order to a urately predi t the emissions in spray ombustion, a minimum require-

ment is, at least, that the initial fuel vapor distribution is orre t. Sin e this is supplied
by the spray models, it is important to have as a urate and reliable behavior of the spray
as possible. Future work will fo us on improving the Lagrangian treatment of the spray
in regions with a high liquid volume fra tion.
It is still an open question whether or not this ee t is important enough to in lude.
A bug-free implementation of the above mentioned phenomena in a CFD ode built on
fortran77 is an extremely tedious and time onsuming task. However, by using obje t-
oriented programming te hniques it is hoped that a proper investigation of this an be
turned into a reality. Improving the PaSR model is also, as always, a question for future
resear h.
47
8 SUMMARY OF PAPERS
8 Summary of Papers
Numeri al Evaluation of n-Heptane Spray Combustion at Diesel-

like Conditions
This paper fo uses on 2D axi-symmetri spray ombustion simulations in a onstant
volume with n-heptane as a fuel. A detailed hemi al me hanism was implemented in the
KIVA ode with the purpose of verifying the hemistry model and nding an optimal
grid size for the behavior of the spray. For this purpose, lo al measurements, using Raman
spe tros opy, of mixture on entration was used together with ignition delay and liquid
spray penetration measurements, obtained at Aa hen [21℄.
Numeri al Evaluation of Dual Oxygenated Fuel Setup for DI
Diesel Appli ation
Using methanol as a diesel fuel is promising due to the redu tion of parti ulate and NOx
emissions. However, the poor ignition quality of methanol ne essitates the use of an
ignition improver. In this study, Dimethy Ether (DME) was sele ted, sin e gaseous DME
an be manufa tured from methanol on board the vehi le through a atalyti system, and
the ignition quality of DME is ex ellent. When adding DME to the intake-air, are should
be taken as to how mu h DME is to be added. Adding the wrong amount an prove to
have the opposite ee t of that whi h is intended. To study this, a hemi al me hanism
was developed and implemented in the KIVA ode and the optimal addition amount of
DME was numeri ally evaluated.
Computer Evaluation of DI Diesel Engine Fueled with Neat
Dimethyl Ether
Dimethyl ether has, due to Haldor Topse A/S (see below), re eived an in reasing amount
of interest as a potential diesel fuel. However, there is a la k of fundamental data in the
kineti s of DME oxidation at high pressures and temperatures. This paper fo uses on de-
veloping a detailed hemi al me hanism of methanol+DME/Air oxidation and omparing
the ignition delay times obtained in sho k tube experiments. The hemi al me hanism
was implemented into the KIVA ode and applied to a onstant volume appli ation and
a 2D axi-symmetri Volvo DI Diesel engine with methanol as a fuel and DME in a purely
gaseous state.
Neat Dimethyl Ether: Is It Really Real Diesel Fuel of Promise?
This paper is a ontinuation of the work arried out in the paper des ribed above, Com-
puter Evaluation of DI Diesel Engine Fueled with Neat Dimethyl Ether.
48
8 SUMMARY OF PAPERS
Haldor Topse A/S stated in 1995 that dimethyl ether has the potential of being a real
diesel fuel in the future. It has low parti ulate emissions and ex ellent ignition qualities
and it does not require any spe ial treatment of the fuel inje tion equipment, sin e it is
non- orrosive to metals.
This paper is a numeri al evaluation of how valid that statement was. For this purpose
a detailed hemi al me hanism was developed and implemented in the KIVA ode. The
hemi al me hanism was ompared with experimental data for ignition delay times with
good agreement. The la k of spray ombustion experiments with DME as a fuel prevented
any su h omparisons and the model was tuned with n-heptane as a fuel.
Evaluation of Ignition Quality of DME at Diesel Engine Condi-
tions
Previously la king onstant volume experimental data for DME, this paper is a ontinu-
ation of the paper above and presents a omparison with the experiments performed at
the University of Hiroshima. Good agreement is obtained and the simulations onrm
the high ignition quality of DME.
3-D Diesel Spray Simulations Using a New Detailed Chemistry
Turbulent Combustion Model
This is a presentation of the latest models for turbulen e/ hemistry intera tion together
with a new hemi al me hanism, to whi h a soot model has been added and the physi al
properties of the n-heptane have been repla ed with the properties of a real Diesel #2
grade fuel. The Volve engines AH10A245 and D12C were simulated using a 3D se tor
mesh, and the simulations were ompared with experimental data for the pressure tra e.
Fair agreement was obtained.
49
A ROBUST FACE-TO-FACE TRACKING
A Robust Fa e-To-Fa e Tra king
To tra k par els through any mesh in a reliable and robust way is only possible when the
ells are tetrahedral. This rather strong on lusion will be shown below. Sin e many CFD
odes use hexahedral ells this requires the hex- ells to be split into tets. An operation
quite ostly if performed every time it is required. Thus, the optimal way is to perform
this de omposition in the beginning, or every time the mesh has hanged, and then store
this information.
Be ause of the fa e to fa e addressing, a par el is not allowed to travel through a
vertex whi h in a dis rete world, where the representation of a real number is nite, has
a 100 % han e of happening. Looking at Figure 20, this means that a par el going from
ell 1 to ell 4 is not allowed to travel along path II , going dire tly from ell 1 to ell 4.
Path I , however, is perfe tly valid. This is due to the fa t that a fa e is only shared by
two ells, and when a par el hits a fa e it must go into the the other ell sharing this fa e.
Thus, if the par el travels along path II , it an either go into ell 2 or ell 3, but not ell
4. Hen e, the verti es, and edges as well, are holes, through whi h the par els an es ape,
and this is one way to lose them.
1 2
I
II
3 4
Figure 20: Two theoreti ally possible ways for a par el to go from ell 1 to ell 4
The other way to lose par els is fa e-warpage, whi h happens when a fa e is des ribed
by more than three points. Thus, for a hexahedral ell, in whi h a fa e has four points, it
is possible for one point, or more, to not lie on the fa e plane. Be ause a fa e is des ribed
by a fa e normal and a fa e point only, a situation like in Figure 21, where fa e is
warped, may o ur. Cells 1 and 2 only share two verti es. The other two verti es for fa e
may thus be arranged so that one of them is higher, and the other lower, than the 2
shared verti es. Resulting in a situation depi ted in Figure 21.
A par el going from ell 1 hits fa e i. Be ause only ells 1 and 2 share fa e i, the
par el is now believed to travel into ell 2. Hen e, the par el moves to ell 2 and has now
been 'lost'. This will not be dis overed unless a he k is performed every time the par el
hanges ells, whi h slows down the al ulations and makes the whole point of the F2F
algorithm useless.
50
B THE TURBULENCE/SPRAY INTERACTION CONSTANT CS
1 2
i j
α
Figure 21: Tra king a par el on a warped mesh.

To remedy fa e warpage it is ne essary to de ompose the ells into tetrahedrals using
the verti es. This ensures that the par el enters the orre t ell as it rosses a fa e, and
a situation like Figure 21 be omes impossible.
B The turbulen e/spray intera tion onstant Cs

The value of Cs = 1:5 (in front of the spray/turbulen e intera tion term in the "-equation)
is hosen on basis that this onserves the turbulent length s ale, lt . It is, however, shown
below that Cs = 1:5 is the worst possible hoi e.
By assuming no gradients and onstant density, and without negle ting ", in the k-"
equations, they are redu ed to
k
t
= " + W_ s; " = " C" " + CsW_ s
t k 2 (124)
After some manipulation, the equation for the turbulent length s ale an be written as
" lt
1
k
= ( Cs)W_ s + (C" )"
t 2 (125)
where the turbulent length s ale is lt = k =" and = 1.5.
It is not possible to draw any denite onlusion about the value on Cs, and its in uen e
on the length s ale sin e the magnitude of " is unknown.
The on lusion that Cs = 1:5 onserves the length s ale is therefore erroneous.
In fa t, by setting Cs = = 1:5 Equation (125) is redu ed to
" lt
k 1 t = (C" 2 )" > 0: (126)
Thus, if Cs = 1:5, the only on lusion that an be drawn, is that the turbulent length
s ale in reases, when it should de rease.
51
B THE TURBULENCE/SPRAY INTERACTION CONSTANT CS
Comment
It is generally agreed that it is not possible to re onstru t a CFD ode using the do umen-
tation only, meaning that there are undo umented features and tri ks, never mentioned
in text, that make the ode work.
It is the authors experien e that this also applies to model des riptions, and this is
not dis overed until one tries to implement the model. It is therefore the author's wish
that all details of the models des ribed herein and how they have been implemented are
made perfe tly lear, and for those using the KIVA3-V ode all models are therefore avail-
able at the KIVA JumpStation, http://www.tfd. halmers.se/~nordin/KJS/, for anyone to
download.
52
Referen es
[1℄ A.A. Amsden. KIVA-3: A KIVA Program with Blo k-Stru tured Mesh for Complex
Geometries. LA-12503-MS, Mar h, 1993.
[2℄ A.A. Amsden. KIVA-3V: A Blo k-Stru tured KIVA Program for Engines with Ver-
ti al or Canted Valves. LA-13313-MS, July, 1997.
[3℄ A.A. Amsden, P.J. O'Rourke, and T.D. Butler. KIVA-II: A omputer Program for
Chemi ally Rea tive Flows with Sprays. LA-11560-MS, May, 1989.
[4℄ C Bergstrom. Numeri al Modeling of Fuel Sprays. PhD thesis, Lund Institute of
Te hnology, 1999.
[5℄ A. Berlemont, F. Benoist, and G. Gousbet. In uen e of Collisions on Parti le Flu -
tuating Velo ities Using a Lagrangian Approa h. Numeri al Methods in Multiphase
Flows, ASME, Vol. 185:23{28, 1994.
[6℄ R. Borghi. Turbulent Combustion Modelling. Prog in Energy and Combustion S i-
en e, Vol 14:245{292, 1988.
[7℄ A. Brink, C. Mueller, P. Kilpinen, and M. Hupa. Brief Communi ation: Possibilities
and Limitations of the Eddy Break-Up Model. Combustion and Flame, Vol. 123:275{
279, 2000.
[8℄ G.H. Chiang, M.S. Raju, and W.A. Sirignano. Numeri al Analysis of Conve ting,
Vaporizing Fuel Droplets with Variable Properties. International Journal of Heat
and Mass Transfer, 1991.
[9℄ J. Chomiak and A. Karlsson. Flame Lifto in Diesel Sprays. Twenty-Sixth Symposium
(International) on Combustion/The Combustion Institute, pages 2557{2564, 1996.
[10℄ C. Crowe, M. Sommerfeld, and Y. Tsuji. Multiphase Flows with Droplets and Parti-
les. CRC Press LLC, 1998.
[11℄ A.D. Gosman and D. Clerides. Diesel Spray Modelling: A Review. ILASS-Europe
Annual Meeting, Floren e, Italy 9-11 July, 1997.
[12℄ A.D. Gosman and E. Ioannides. Aspe ts of Computer Simulation of Liquid-Fueled
Combustors. J. of Energy, Vol 3(6):482{490, 1983.
[13℄ G. Gousbet and A. Berlemont. Eulerian and Lagrangian approa hes for predi ting the
behaviour of dis rete parti les in turbulent ows. Progress in Energy and Combustion
S ien e, Vol 25:133{159, 1999.
53
REFERENCES
[14℄ I.R. Gran. Mathemati al Modeling and Numeri al Simulation of Chemi al Kineti s
in Turbulent Combustion. PhD thesis, University of Trondheim, The Norwegian
Institute of Te hnology, Trondheim, 1994.
[15℄ Z. Han and R.D. Reitz. Turbulen e Modeling of Internal Combustion Engines Using
RNG k-" Models. Combustion S ien e and Te hnology, Vol 106(4-6):267{295, 1995.
[16℄ A.M. Kanury. Introdu tion to ombustion phenomena. Gordon and Brea h S ien e
Publishers, 1975.
[17℄ J.A.J. Karlsson. Modeling Auto-Ignition, Flame Propagation and Combustion in
Non-stationary Turbulent Sprays. PhD thesis, Chalmers University of Te hnology,
Goteborg, 1995.
[18℄ J.A.J. Karlsson and J. Chomiak. Physi al and Chemi al Ee ts in Diesel Spray
Ignition. 21st Congress of CIMAC, Interlaken Switzerland, May 15-18, 1995.
[19℄ L. Kjaldman, A. Brink, and M. Hupa. Mi ro mixing time in the eddy dissipation
on ept. Combustion S ien e and Te hnology, Vol. 154:207{227, 2000.
[20℄ A.Y. Klimenko and R.W. Bilger. Conditional Moment Closure for Turbulent Com-
bustion. Progress in Energy and Combustion S ien e, 25:595{687, 1996.
[21℄ H.J. Koss, D. Bruggeman, A. Wiartalla, H. Ba ker, and A. Breuer. Results from
Fuel/Air Ratio Measurements in a n-Heptane Inje tion Spray. IDEA EFFECT,
Subprogramme A.2, Revised Additional Report, 1992.
[22℄ C. Kralj. Numeri al Simulation of Diesel Spray Pro esses. PhD thesis, Imperial
College of S ien e Te hnology and Medi ine, 1995.
[23℄ C. Ljus. On Parti le Transport and Turbulen e Modi ation in Air-Parti le Flows.
PhD thesis, Chalmers University of Te hnology, 2000.
[24℄ B.F. Magnussen and B.H. Hjertager. On Mathemati al Modeling of Turbulent Com-
bustion with Spe ial Emphasis on Soot Formation and Combustion. The 16th Sym-
posium (International) on Combustion, the Combustion Institute, page 719, 1976.
[25℄ C. Marooney, Computational Dynami s, 2000. Personal Communi ation.
[26℄ P.J. O'Rourke. Colle tive Drop Ee ts on Vaporizing Liquid Sprays. Te hni al
Report LA-9069-T, Los Alamos National Laboratory, 1981.
[27℄ P.J. O'Rourke. oral presentation at the 23:rd Dire t Inje tion Stratied Charge
Working Group Meeting, Los Alamos National Laboratory, Mar h, 1986.
54
REFERENCES
[28℄ P.J. O'Rourke. Statisti al Properties and Numeri al Implementation of a Model

for Droplet Dispersion in a Turbulent Gas. Journal of Computational Physi s, Vol.
83:345{360, 1989.
[29℄ N. Peters. Laminar diusion amelet models in non premixed turbulent ombustion.
Progress in Energy and Combustion S ien e, Vol 10:319{339, 1984.
[30℄ S.B Pope. PDF Methods For Turbulent Rea tive Flows. Progress in Energy and
Combustion S ien e, Vol. 11:119{192, 1985.
[31℄ R.D. Reitz. Modeling Atomization Pro esses in High-Pressure Vaporizing Sprays.
Atomization and Spray Te hnology, Vol. 3:309{337, 1987.
[32℄ M. Renksizbulut and M.C. Yuen. Experimental Study of Droplet Evaporation in a
High-Temperature Air Stream. ASME Journal of Heat Transfer, Vol. 105:384{388,
May 1983.
[33℄ L.M. Ri art, J. Xin, G.R. Bower, and R.D. Reitz. In-Cylinder Measurement and
Modeling of Liquid Fuel Spray Penetration in a Heavy-Duty Diesel Engine. SAE
Paper 971591, 1997.
[34℄ T.F. Su, M. Patterson, R.D. Reitz, and P.V. Farrell. Experimental and Numeri al
Studies of High Pressure Multiple Inje tion Sprays. SAE Paper 960861, 1996.
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up period of inje ted fuel droplets vaporizing in air. NACA, TN 3179, 1954.
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[37℄ M.C. Yuen and L.W. Chen. On Drag of Evaporating Liquid Droplets. Combustion
S ien e and Te hnology, Vol. 14:147{154, 1976.
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Complex Chemistry Modeling

Nomen lature vii

4.3 The Equation of Motion . . . . . . . . . . . . . . . . . . . . . . . . . . . . 31

B The turbulen e/spray intera tion onstant Cs 51

Paper I. N. Nordin and V. Golovit hev,

Finan ial Support

This do ument has been typeset using LATEX.

1.3 Lagrangian Spray Cal ulations

2.1 The Gas (Eulerian) Phase

The averaged momentum equation for the gas reads

The internal energy equation reads

2.1.4 The Turbulen e Equations

Model C C" C" 1 C" 2 P rk P r" Cs3

2.1.5 The Chemistry Equations

Table 2: Ex erpt of a hemi al kineti me hanism

where  is the momentum relaxation time de ned below

2.2.2 The Droplet Energy Equation

3 Originally proposed by Frossling (1938) [10℄.

2.2.6 The Collision Model

Figure 3: Two par els traveling towards ea h other.

3 The Turbulen e/Chemistry Intera tion Model

We all agree that your theory is razy,

3.1 Introdu tion

Dis retizing Equation (67) with a semi-impli it s heme yields

Figure 4: Con eptual pi ture of a PaSR

Figure 5: The rea tion/mixing step pro edure

| r=1 s=1 {z s=1 }

and after manipulating the lhs, it takes the form

4 Implementing a Lagrangian Representation of the

4.1 Introdu tion

Figure 8: Par el in a ell.

 Lagrangian / Eulerian oupling.

analyti al expression of the r.h.s of (111) is unknown, it is assumed to be onstant during

4.3.2 Lagrangian-Eulerian Des ription Dis repan y

Figure 10: Spray patterns for di erent CFD odes.

Figure 11: Interpolating inside a tetrahedron.

Cal ulating all the i and i is, however, quite expensive.

Figure 12: Par el in a velo ity eld with a gradient.

4.4 The Liquid Mass and Heat Transfer

whi h yields " # 1" !#n

4.5 The Breakup Model

and the new radius is set to onserve mass.

5 Results and Dis ussion

Leading droplet position (cm)

Time (s) Time (s)

Time (s) Time (s)

3 tkei= 10, scli= 0.01

Figure 16: Vapor penetration for di erent ombinations of turbulent parameters.

(b) mix = 0:2

(d) mix = 0:2t

In order to a urately predi t the emissions in spray ombustion, a minimum require-

Numeri al Evaluation of n-Heptane Spray Combustion at Diesel-

A Robust Fa e-To-Fa e Tra king

Figure 21: Tra king a par el on a warped mesh.

B The turbulen e/spray intera tion onstant Cs

[28℄ P.J. O'Rourke. Statisti al Properties and Numeri al Implementation of a Model

You might also like

Model C C" C" 1 C" 2 P rk P r" Cs3

where is the momentum relaxation time dened below

3 Originally proposed by Frossling (1938) [10℄.

Lagrangian / Eulerian oupling.

Figure 10: Spray patterns for dierent CFD odes.

Figure 16: Vapor penetration for dierent ombinations of turbulent parameters.

(b) mix = 0:2

(d) mix = 0:2t