Discrete Particle Simulation

Chemical Engineering Science 62 (2007) 33783396
www.elsevier.com/locate/ces
Discreteparticlesimulationof particulatesystems: Theoretical developments
H.P. Zhu, Z.Y. Zhou, R.Y. Yang, A.B. Yu
Centre for Simulation and Modelling of Particulate Systems, School of Materials Science and Engineering, The University of New South Wales,
Sydney, NSW 2052, Australia
Received 8 October 2006; received in revised form 10 December 2006; accepted 25 December 2006
Available online 23 March 2007
Abstract
Particle science and technology is a rapidly developing interdisciplinary research area with its core being the understanding of the relationships
between micro- and macroscopic properties of particulate/granular mattera state of matter that is widely encountered but poorly understood.
The macroscopic behaviour of particulate matter is controlled by the interactions between individual particles as well as interactions with
surrounding uids. Understanding the microscopic mechanisms in terms of these interaction forces is therefore key to leading to truly
interdisciplinary research into particulate matter and producing results that can be generally used. This aim can be effectively achieved via
particle scale research based on detailed microdynamic information such as the forces acting on and trajectories of individual particles in
a considered system. In recent years, such research has been rapidly developed worldwide, mainly as a result of the rapid development of
discrete particle simulation technique and computer technology. This paper reviews the work in this area with special reference to the discrete
element method and associated theoretical developments. It covers three important aspects: models for the calculation of the particleparticle
and particleuid interaction forces, coupling of discrete element method with computational uid dynamics to describe particleuid ow,
and the theories for linking discrete to continuum modelling. Needs for future development are also discussed.
2007 Elsevier Ltd. All rights reserved.
Keywords: Powder technology; Particulate processes; Multiphase ow; Simulation; Mathematical modelling
1. Introduction
Particle science and technology is a rapidly developing
interdisciplinary research area with its core being the under-
standing of the relationships between micro- and macroscopic
properties of particulate/granular mattera state of matter that
is widely encountered but poorly understood. Previous studies
are largely at a macroscopic or global scale, the resulting infor-
mation being helpful in developing a broad understanding of
a particulate process of particular interest. However, the lack
of quantitative fundamental understanding makes it difcult
to generate a general method for reliable scale-up, design and
control/optimization of processes of different types.
The macroscopic behaviour of particulate matter is controlled
by the interactions between individual particles as well as in-
teractions with surrounding gas or liquid and wall. Understand-
ing the microscopic mechanism in terms of these interactions
Corresponding author. Tel.: +61 2 9385 4429; fax: + 61 2 9385 5956.

E-mail address: a.yu@unsw.edu.au (A.B. Yu).
0009-2509/$ - see front matter 2007 Elsevier Ltd. All rights reserved.
doi:10.1016/j.ces.2006.12.089
is therefore the key leading to truly interdisciplinary research
into particulate matter and producing results that can be gen-
erally used. This aim can be effectively achieved via particle
scale research based on detailed microdynamic information. In
recent years, such research has been rapidly developed world-
wide, mainly as a result of the rapid development of discrete
particle simulation technique and computer technology. Several
discrete modelling techniques have been developed, including
Monte Carlo method, cellular automata and discrete element
method (DEM). DEM simulations can provide dynamic infor-
mation, such as the trajectories of and transient forces acting
on individual particles, which is extremely difcult, if not im-
possible, to obtain by physical experimentation at this stage of
development. Consequently, it has been increasingly used in
the past two decades or so.
Two types of DEMs are most common: soft-particle and
hard-particle approaches. The soft-sphere method originally
developed by Cundall and Strack (1979) was the rst granular
dynamics simulation technique published in the open literature.
In such an approach, particles are permitted to suffer minute
H.P. Zhu et al. / Chemical Engineering Science 62 (2007) 33783396 3379
180
160
140
120
100
80
60
40
20
0
N
u
m
b
e
r

o
f

p
u
b
l
i
c
a
t
i
o
n
s
1990 1995 2000 2005
Year
Fig. 1. Number of publications related to discrete particle simulation in
the recent 20 years, obtained from the Web of Science with the following
keywords: discrete element method/model, distinct element method/model,
discrete particle simulation/method/model, and granular dynamic simulation.
deformations, and these deformations are used to calculate elas-
tic, plastic and frictional forces between particles. The motion
of particles is described by the well-established Newtons laws
of motion. A characteristic feature of the soft-sphere models
is that they are capable of handling multiple particle contacts
which are of importance when modelling quasi-static systems.
By contrast, in a hard-particle simulation, a sequence of col-
lisions is processed, one collision at a time and being instan-
taneous; often the forces between particles are not explicitly
considered. Therefore, typically, hard-particle method is most
useful in rapid granular ows. The two DEMs, particularly
the soft-sphere method, have been extensively used to study
various phenomena, such as particle packing, transport prop-
erties, heaping/piling process, hopper ow, mixing and gran-
ulation. DEM has been coupled with computational uid
dynamics (CFD) to describe particleuid ows such as u-
idization and pneumatic conveying.
A survey of the literature indicates that many papers relating
to DEM have been published in the past two decades or so,
as shown in Fig. 1. The rapid development and application of
DEM can also be highlighted by the large number of papers
based on DEM at major international conferences, for example,
from 29 in 2001 to 80 in 2005 for the International Conference
on Powders and Grains, and from 34 in 2002 to 92 in 2006 for
the World Congress on Particle Technology. In spite of the large
bulk volume, little effort has been made to comprehensively
review and summarize the progress made in the past, except for
a few relatively focused reviews including, for example, Tsuji
(1996) on the work in Japan, Mishra (2003a,b) on tumbling
milling processes, Yu (2004) on the work done in his laboratory,
Richards et al. (2004) on environmental science, and Bertrand
et al. (2005) on mixing of granular materials.
To overcome this gap, we have recently reviewed the ma-
jor work in this area with special reference to the soft-particle
model. It is based on the publications from the Web of Science
available until the mid of 2006, and covers the development of
simulation techniques and their application to the study of par-
ticle packing, particle ow and particleuid ow. This article,
as part of the review effort, presents a summary of the major
theoretical developments in DEM, which are for convenience
grouped into three important aspects: models for the calcula-
tion of the particleparticle and particleuid interaction forces,
coupling of DEM with CFD to describe particleuid ow, and
technique for linking discrete to continuum modelling. Needs
for future development are also discussed.
2. Governing equations and force models
A particle in a granular ow can have two types of motion:
translational and rotational. During its movement, the particle
may interact with its neighbouring particles or walls and inter-
act with its surrounding uid, through which the momentum
and energy are exchanged. Strictly speaking, this movement is
affected not only by the forces and torques originated from its
immediate neighbouring particles and vicinal uid but also the
particles and uids far away through the propagation of dis-
turbance waves. The complexity of such a process has deed
any attempt to model this problem analytically. In DEM ap-
proach, it is generally assumed that this problem can be solved
by choosing a numerical time step less than a critical value so
that during a single time step the disturbance cannot propagate
from the particle and uid farther than its immediate neigh-
bouring particles and vicinal uid (Cundall and Strack, 1979).
Thus, at all times the resultant forces on a particle can be deter-
mined exclusively from its interaction with the contacting par-
ticles and vicinal uid for a coarse particle system. For a ne
particle system, non-contact forces such as the van der Waals
and electrostatic forces should also be included. Based on these
considerations, Newtons second law of motion can be used
to describe the motion of individual particles. The governing
equations for the translational and rotational motion of particle
i with mass m
i
and moment of inertia I
i
can be written as
m
i
dv
i
dt
=
j
F
c
ij
+
k
F
nc
ik
+ F
f
i
+ F
g
i
, (1)
I
i
d
i
dt
=
j
M
ij
, (2)
where v
i
and
i
are the translational and angular velocities of
particle i, respectively, F
c
ij
and M
ij
are the contact force and
torque acting on particle i by particle j or walls, F
nc
ik
is the non-
contact force acting on particle i by particle k or other sources,
F
f
i
is the particleuid interaction force on particle i, and F
g
i
is
the gravitational force. Fig. 2 schematically shows the typical
forces and torques involved in a DEM simulation.
Various models have been proposed to calculate these forces
and torques, which will be discussed below. Once the forces
and torques are known, Eqs. (1) and (2) can be readily solved
numerically. Thus, the trajectories, velocities and the transient
forces of all particles in a system considered can be determined.
3380 H.P. Zhu et al. / Chemical Engineering Science 62 (2007) 33783396
v
i
nc
ik
F
t
ij
f
n
ij
f m
i
g
r
ij
m
c
ij
F
i
k
j
v
j
h
j
Fig. 2. Schematic illustration of the forces acting on particle i from contacting
particle j and non-contacting particle k (capillary force here).
2.1. Contact forces between particles
In general, the contact between two particles is not at a sin-
gle point but on a nite area due to the deformation of the
particles, which is equivalent to the contact of two rigid bodies
allowed to overlap slightly in the DEM. The contact traction
distribution over this area can be decomposed into a compo-
nent in the contact plane (or tangential plane) and one normal
to the plane, thus a contact force has two components: normal
and tangential. It is very difcult to accurately and generally
describe the contact traction distribution over this area and then
the total force and torque acting on a particle, as it is related to
many geometrical and physical factors such as the shape, ma-
terial properties and movement state of particles. Alternatively,
to be computationally efcient and hence applicable to multi-
particle systems, the DEM generally adopts simplied models
or equations to determine the forces and torques resulting from
the contact between particles.
Various approaches have been proposed for this purpose.
Generally, linear models are the most intuitive and simple mod-
els. The most common linear model is the so-called linear
springdashpot model proposed by Cundall and Strack (1979),
where the spring is used for the elastic deformation while the
dashpot accounts for the viscous dissipation. The linear spring
model without inclusion of dashpot has also been used by, for
example, Di Renzo and Di Maio (2004). More complex and the-
oretically sound model, HertzMindlin and Deresiewicz model,
has also been developed. Hertz (1882) proposed a theory to
describe the elastic contact between two spheres in the normal
direction. He considered that the relationship between the nor-
mal force and normal displacement was nonlinear. Mindlin and
Deresiewicz (1953) proposed a general tangential force model.
They demonstrated that the forcedisplacement relationship de-
pends on the whole loading history and instantaneous rate of
change of the normal and tangential force or displacement. A
complete description of the theory of Mindlin and Deresiewicz
can be seen in the recent work of Vu-Quoc and Zhang (1999a,b)
and Di Renzo and Di Maio (2004). Due to its complication,
however, the complete HertzMindlin and Deresiewicz model
is time-consuming for DEM simulations of granular ows of-
ten involving a large number of particles, and is therefore not
so popular in the application of DEM.
Various simplied models based on the Hertz, and Mindlin
and Deresiewicz theories have been developed for DEM mod-
elling. For example, Walton and Braun (1986a) and Walton
(1993) used a semi-latched spring forcedisplacement model
in the normal direction, and an approximation of the Mindlin
and Deresiewicz contact theory for the cases of constant
normal force in the tangential direction. Thornton and Yin
(1991) proposed a more complex model to simulate the tan-
gential force. While adopting the Hertz theory for the nor-
mal force, different from Walton and Brauns model, their
model assumes that the incremental tangential force due to
the incremental tangential displacement depends on the vari-
ation of the normal force. Both Walton and Brauns model
and Thornton and Yins model for tangential force are the
direct simplications of the Mindlin and Deresiewicz the-
ory. A more intuitive model was adopted by Langston et al.
(1994). They used a direct forcedisplacement relation
for the tangential force and the Hertz theory for the nor-
mal force. Due to its simplicity and intuitiveness, the
model has been extensively used to study the dynamic
behaviour of granular matter (Langston et al., 1995a,b;
Zhou et al., 1999; Zhu and Yu, 2002). More recent ad-
vances on contact force incorporating the plastic deforma-
tion have also been made by Thornton (1997) and Vu-Quoc
and Zhang (1999a,b). However, they need more experimen-
tal validation. The above models are often used miscella-
neously (Schfer et al., 1996; Ltzel et al., 2000). Table 1
shows the equations for some commonly used force models
for spherical particles, including the linear springdashpot
model, the simplied HertzMindlin and Deresiewicz
model by Langston et al. (1994), and Walton and Brauns
model.
The interparticle forces act at the contact point between par-
ticles rather than the mass centre of a particle and they will
generate a torque causing the particle to rotate. Generally, the
torque is contributed by two components of the tangential and
asymmetrical normal traction distributions as shown in Fig. 3.
Compared with the contribution of the tangential component,
the determination of the contribution of the normal component,
usually called as rolling friction torque, is very difcult and is
still an active research area (Greenwood et al., 1961; Johnson,
1985; Brillianton and Pschel, 1998; Kondic, 1999). The rolling
friction torque is considered to be negligible in many DEM
models. However, it has been shown that the torque plays a
signicant role in some cases involving the transition between
static and dynamic states, such as the formations of shear band
(Iwashita and Oda, 1998, 2000) and heaping (Zhou et al., 1999),
and movement of a single particle on a plane (Zhou et al., 1999;
Zhu and Yu, 2006).
The treatment of the contact force between non-spherical
particles is far more complicated. Two techniques have been
Table 1
Contact force and torque models
Force models Normal force Tangential force References
Linear springdashpot f
n
= K
n
o
n
n
c
C
n
(v
c
n
c
)n
c
f
t
= K
t
v
t
c
+ C
t
(v
c
n
c
) n
c
Cundall and Strack (1979)
model
Simplied HertzMindlin f
n
=
4
3
E
(o
n
)
3/2
n
c
f
t
= j|f
n,e
|(1 (1 |v
t
c
|/o
max
)
3/2
) v
t
c
Langston et al. (1994, 1995a,b),
and Deresiewicz model C
n
(8m
o
n
)
1/2
+2C
t
(1.5 m |f
n,e
| Zhou et al. (1999) and
(v
c
n
c
)n
c

1 |v
t
c
|/o
max
/o
max
)
1/2
Zhu and Yu (2002)
(v
c
n
c
) n
c
Walton and Brauns model Walton and Braun (1986a),
and Walton (1993)
f
n
=
k
1
o
n
n
c
,

o
n
0
(loading)
k
2
(o
n
o
n0
)n
c
,

o
n
<0
(unloading)
f
t
=
t
+ k
0
t
1
ft f
t
jfnf
1/3
v
t
c
if v
t
c
in initial direction
f
t
+ k
0
t
1
f
t
ft
jfn+f
1/3
v
t
c
if v
t
c
in opposite direction
where f
t
= |f
t
|, f
n
= |f
n
|.
Torque models Rolling friction torque Torque from tangential forces References
Method 1 m
r
= k
r
r
C
r
d
r
/dt m
t
= R f
t
Iwashita and Oda (1998, 2000)
Method 2 m
r
= min{j
r
|f
n
|, j
r
|
n
|}
n
Zhou et al. (1999),
and Zhu and Yu (2002)
Fig. 3. Normal traction distribution exerted on particle i due to the collision
with particle j (Zhu and Yu, 2003).
proposed to cope with particles of irregular shapes. One is to
model a non-spherical particle as a collection of spherical par-
ticles (Gallas and Sokolowski, 1993; Pelessone, 2003; Bertrand
et al., 2005). The advantage of the strategy is that it can be
used to handle particles with very complex shapes, and only
a contact model for spherical particle is required. The other
technique considers that particles are of a given shape, such as
ellipsoid, polygon and cylinder, and determines whether or not
there is a contact between two such neighbouring particles by
solving the underlying mathematical equations (Kohring et al.,
1995; Favier et al., 2001; Wait, 2001; Dziugys and Peters, 2001;
Cleary and Sawley, 2002; Munjiza et al., 2003; Langston et al.,
2004). The contact force model used in this approach is one
for spherical particles (Favier et al., 2001; Cleary and Sawley,
2002) or its modication (Kohring et al., 1995). This approach
is more accurate than the rst one, but is computationally more
demanding.
As discussed above, linear and nonlinear contact force mod-
els have been developed for DEM simulations. Theoretically,
the more complex nonlinear models simplied based on the
Hertz and MindlinDeresiewicz theories should be more accu-
rate than the linear model. However, in contrast, the numeri-
cal investigations conducted by Di Renzo and Di Maio (2004)
showed that the simple linear model sometimes gives better re-
sults. This may be because theoretical models are often based
on geometrically ideal particles, whereas there are no such per-
fect particles in practical applications. Selection of proper pa-
rameters also plays an important role in generating accurate
results. Complicated models may also consume computational
time with insignicant gain in DEM simulations. Moreover,
as recently demonstrated by Zhu and Yu (2006), most of the
force models were developed focused on one or two aspects or
based on simplied conditions, their combination in DEM sim-
ulation may lead to theoretical or conceptual problems. These
issues should be considered in the further development of force
models.
2.2. Non-contact forces between particles
When ne particles are involved and/or moisture exists, non-
contact interparticle forces may affect the packing and ow be-
haviour of particles signicantly. In the past, the interparticle
forces were often evaluated by some empirical indexes such
as Hausner ratio, angle of repose and shear stress (Hausner,
1972; Svarovsky, 1987). These indexes may partially interpret
the behaviour of particles (see, for example, Geldart and Wong,
1984, 1985; Svarovsky, 1987; Yu and Hall, 1994), but general
Table 2
List of a few typical non-contact forces
Cohesive force Origin Formula References
van der Waals force Molecular dipole interaction F
v
=
Ad
p
24h
2
n
ij
Hamaker (1937),
and Israelachvili (1991)
Electrostatic force Coulomb force F
e
=
Q
2
16q
0
h
2
1
h
(R
2
+h
2
)
n
ij
Krupp (1967)
Liquid bridge force (static) Surface tension (capillary pressure F
l
= [2R sin msin(0 +m) +R
2
psin
2
m] n
ij
Fisher (1926),
and contact line force) Princen (1968), and Lian et al. (1993)
1.0E-08
1.0E-07
1.0E-06
1.0E-05
1.0E-04
1 10 100 1000
Particle Diameter (m)
I
n
t
e
r
p
a
r
t
i
c
l
e

F
o
r
c
e

(
N
)
Weight
Electrostatic
Capillary Force
Van der Waals Force
Fig. 4. Comparison of the magnitude of interparticle forces calculated based
on: (i) van der Waals forces: A = 6.5 10
20
J, h = 1.65

A, (ii) capillary
force: = 72.8 10
2
Nm
1
(water); (iii) electrostatic forces: c
r
= 1; and
(iv) weight: j
g
= 3 10
3
kg m
3
(Rumpf, 1962).
quantitative application is still difcult. This difculty can be
overcome by DEM because such forces can be directly con-
sidered. Often the non-contact forces involve a combination of
three fundamental forces, i.e. the van der Waals force, capil-
lary force and electrostatic force, which can act concurrently or
successively to different extents. Table 2 lists the forces, their
origin and equations for their estimation. Their relative impor-
tance varies, depending on a range of variables as illustrated in
Fig. 4. In this section the mechanisms of these forces and the
application in DEM modelling will be briey discussed.
The van der Waals force is the force between molecules
having closed shell and consists of several types of interactions
(Israelachvili, 1991). The van der Waals force between
molecules is proportional to h
6
, where h is the separation
distance (Fig. 2). For two particles, the van der Waals force,
obtained by integration of all forces for all pair of molecules,
decays much more slowly with distance than for two molecules,
and is proportional to h
2
.
The Hamaker theory (Hamaker, 1937) is usually used in
DEM simulation to calculate the van der Waals force. This
theory is based on the assumption of pairwise additivity
and starts from the interactions between individual atoms (or
molecules) and postulates their additive so that the van der
Waals attraction between macroscopic bodies can be calculated
by integration over all pairs of atoms (de Boer, 1936; Hamaker,
1937). The equation from the Hamaker theory shows the van
der Waals force becomes innite as two particles get into con-
tact (h = 0), which induces a singularity problem in DEM
simulation. To solve this problem, a cut-off distance is as-
sumed in the calculation of this force, and this distance ranges
from 0.165 to 1 nm (Krupp, 1967; Israelachvili, 1991; Yen and
Chaki, 1992; Yang et al., 2000).
The contribution due to the dispersion interaction to the total
van der Waals force decays rapidly as the separation distance
between the two interaction bodies becomes larger than a few
nanometers, since the time taken for the electromagnetic eld
to propagate is not the same, with the period of the uctuating
dipole itself at the separation distance larger than a fewnanome-
ters (Hough and White, 1980; Israelachvili, 1991). This re-
tardation effect should be taken into account for interactions
between macroscopic bodies, especially in a liquid medium. A
simple and accurate expression of the correction factor for the
retardation effect in practical applications is given by Zhang
et al. (1999a). Real particles are not rigid and will deform elas-
tically and/or plastically at the contact point, even under zero
external load. For plastic deformation, the van der Waals force
must include a term for the extended contact area (Visser, 1989;
Forsyth et al., 2001).
The classical Hertz contact theory is for the elastic deforma-
tion of bodies in contact, but neglects the adhesion force due
to the van der Waals attraction. The JKR (Johnson et al., 1971)
and DMT (Derjaguin et al., 1975) models are two commonly
used models developed to improve the Hertz model. The JKR
model is derived based on contact mechanics and recognizes
that both tensile and compressive interactions contribute to the
total contact radius. On the other hand, the DMT model han-
dles the Hertz deformation and adhesion effect separately. It
is more straightforward to be implemented in DEM simula-
tion. In particular, the van der Waals force is calculated accord-
ing to the equation for smooth spheres, as listed in Table 2.
The so-called Hamaker constant is the only parameter to be
determined for given geometry and materials. Theoretically
speaking, this constant depends on many variables related to
physical and chemical properties such as particle surface rough-
ness or asperity, medium chemistry and so on (Israelachvili,
1991). It is difcult to evaluate the effects of these variables
comprehensively. In numerical modelling, this constant is of-
ten treated as a lumped parameter and determined empirically
(see, for example, Yang et al., 2000; Dong et al., 2006).
The electrostatic force exists between charged particles. The
electrostatic forces can be catagorized into three types: Coulom-
bic forces, image-charge forces and space charge forces. Krupp
(1967) has given a detailed discussion of various situations.
The electrostatic forces between particles are usually approxi-
mated by the classical Coulomb equation. Rumpf (1962) com-
pared the van der Waals attractive force with the electrostatic
forces produced by contact potential or by excess charges. The
results showed that the van der Waals force is greater by one
order of magnitude than the electrostatic force for micro-sized
particle. In some DEM simulations, instead of determining ex-
plicitly the non-contact forces such as the van der Waals and
electrostatic forces, the concept of surface energy is incorpo-
rated in the simulation (Subero et al., 1999; Antony, 2000;
Moreno et al., 2003).
The capillary force is mainly due to the surface tension at
solid/liquid/gas interfaces. For the cases shown in Fig. 2, the
force due to the reduced hydrostatic pressure in the bridge itself
can be given by (Fisher, 1926; Princen, 1968)
F
l
= 2R sin msin(m + 0) + R
2
psin
2
m, (3)
where is the liquid surface tension, m is the half-lling an-
gle, and 0 is the contact angle. The reduced hydrostatic pres-
sure within the bridge, p, can be given by the LaplaceYoung
equation, which states that the mean curvature of the meniscus
prole is constant and proportional to p. A number of ana-
lytical (Orr et al., 1975; Gao, 1997) and numerical (Erle et al.,
1971; De Bisschop and Rigole, 1982; Lian et al., 1993) solu-
tions have been proposed. Comparisons between these solutions
and the comprehensive set of experimental data (Mason and
Clark, 1965) have shown there is a good agreement (Mazzone
et al., 1987).
Fisher (1926) used a toroidal approximation for the shape of
the liquid bridge. Two different methods have been adopted:
the neck or gorge method which estimates the force at the neck
of the bridge (Hotta et al., 1974), and the contact method which
considers the force at the liquid bridge solid contact region
(Adams and Perchard, 1985). Both methods show reasonable
accuracy theoretically (Orr et al., 1975), experimentally (Cross
and Picknett, 1963; Mason and Clark, 1965) and numerically
(Lian et al., 1993). However, they may underestimate the force
as the separation distance increases (Mazzone et al., 1987).
Lian et al. (1993) presented an approach to improve the gorge
method by introducing simple scaling coefcients.
To provide the capillary force as an explicit function of liq-
uid bridge volume and the separation distance which is easy
to implement into DEM simulations, some approximate solu-
tion procedures or approximate descriptions of the exact so-
lutions have been proposed (Simons et al., 1994; Weigert and
Ripperger, 1999; Willett et al., 2000). The error of these approx-
imations is around 4% when the liquid-to-solid volume ratio is
0.1% but increases with increasing the volume ratio. The accu-
racy can be greatly improved with a considerably more com-
plex expression which is valid for volume ratio less than 10%
and gives an error in the force estimate of less than 3% (Willett
et al., 2000). To calculate the capillary force between spheres
of an unequal size, the Derjaguin approximation (Israelachvili,
1991) is a relatively accurate method for small bridge volumes
and for separation distances excluding those at close-contact
and near-rupture (Willett et al., 2000).
To implement the capillary force in DEM simulation, liquid
distribution among particles has to be determined. Muguruma
et al. (2000) assumed that liquid can transport among particles
and is distributed evenly among all gaps smaller than the rupture
distance. On the other hand, Mikami et al. (1998) assumed that
liquid is distributed evenly among particles and liquid transport
between particles can be neglected if liquid viscosity is suf-
ciently small. By combining them together, Yang et al. (2003)
assumed liquid being distributed evenly and not transferable
among particles. Once the particle gap is smaller than the rup-
ture distance, a liquid bridge is formed and the liquid assigned
to a particle will be evenly distributed to its liquid bridges.
2.3. Particleuid interaction forces
The surrounding uid will interact with particles, generat-
ing various particleuid interaction forces, in addition to the
buoyancy force. For example, the movement of particles is al-
ways resisted by stagnant uid. The particleuid interaction
force, mainly the drag force, is the driving force for uidiza-
tion. Therefore, particleuid interaction forces must be prop-
erly considered. To date, a number of such forces have been
implemented in DEM simulation, including particleuid drag
force, pressure gradient force, and other unsteady forces such
as virtual mass force, Basset force, and lift forces (for example,
Li et al., 1999; Xiong et al., 2005; Potic et al., 2005).
For an isolated particle in a uid, the equation to determine
the drag resistance force is well established, described by New-
tons equation (Table 3). The particleuid drag coefcient, C
d
,
is dependent upon Reynolds number, Re, in addition to liquid
properties. There are three regions: the Stokes Law region, the
transition region, and Newtons law region. For each region,
the drag coefcient is determined by well-established correla-
tions. But for a particulate system, the problem becomes much
more complicated. The presence of other particles reduces the
space for uid, generates a sharp uid velocity gradient and,
as a result, yields an increased shear stress on particle surface.
The enhancement of the drag is closely associated with particle
conguration, particleuid slip velocity and the properties of
both particle and uid.
In general, two methods have been used to determine
particleuid drag force. The rst one is based on empiri-
cal correlations for either bed pressure drop (for example,
Ergun, 1952; Wen and Yu, 1966) or bed expansion experiment
(Richardson, 1971). The effect of the presence of other par-
ticles is considered in terms of local porosity, involving the
exponent (see Table 3) and related to the ow regimes or parti-
cle Reynolds number (see, for example, Di Felice, 1994). The
value of the exponent varies in a rather large range (from 3
to 10) (Morgan et al., 1970) and its accurate quantication is
important. The other method is based on numerical simulations
Table 3
Particleuid interaction forces
Forces Correlations References
Drag force For an isolated particle moving through a gas,
F
d
= C
d
j
f
d
2
p
|u v|(u v)/8
Effect of surrounding particles is described by a
voidage function, f (c
f
):
F
d
= f (c
f
)C
d
j
f
d
2
p
|u v|(u v)/8
C
d
= 24(1 + 0.15Re
0.687
p
)/Re
p
(Re
p
<1000)
C
d
= 0.44(Re
p
>1000) Re
p
=j
f
d
p
c
f
|u v|/j
f
F
d
=[
pf
(u v)/j
f
Ergun (1952), and
[
pf
= 150
(1c
f
)
2
c
f
j
f
(m
p
dp)
2
+ 1.75(1 c
f
)
j
f
m
p
dp
|u v|(c
f
0.8) Wen and Yu (1966)
[
pf
=
3
4
C
d
|uv|j
f
(1c
f
)
dp
c
2.7
f
(c
f
>0.8)
f (c
f
) =c
(:+1)
f
Di Felice (1994)
: = 3.7 0.65 exp[(1.5 log Re
p
)
2
/2]
F = F
0
(m) + F
1
(m)Re
2
p
(Re
p
<20) Koch and Sangani (1999), and
F = F
0
(m) + F
3
(m)Re
2
p
(Re
p
>20) Koch and Hill (2001)
F
0
(m) =
1+3(m/2)
1/2
+(135/64)mln m+16.14m
1+0.681m8.48m
2
+8.16m
3
(m<0.4)
F
0
(m) = 10m/(1 m)
3
(m>0.4)
F
1
(m) = 0.110 + 5.10 10
4
e
11.6m
F
3
(m) = 0.0673 + 0.212m + 0.0232(1 m)
5
Pressure F
p
= V
p
dp/dx = V
p
(j
f
g +j
f
u du/dx) Anderson and Jackson (1967)
gradient It is of general validity and all relevant contributions are included when
force dp/dx is evaluated from the uid equation of motion.
Virtual F
Vm
= C
vm
j
f
V
p
( u v)/2 Odar and Hamilton (1964), and Odar (1966)
mass C
Vm
= 2.1 0.132/(0.12 + A
2
c
)
force A
c
= (u v)
2
/(d
p
d(u v)/dt )
Basset force F
Basset
=
3
2
d
2
p
j
f
j
f
t
0
( u v)
t t
dt
+
(uv)
0
)
Reeks and Mckee (1984), and

where (u v)
0
is the initial velocity difference Mei et al. (1991)
Saffman force F
Saff
= 1.61d
2
p
(j
f
j
f
)
1/2
|
c
|
1/2
[(u v)
c
] Saffman (1965, 1968)
c
= u
Magnus force F
Mag
=

8
d
2
p
j
f
1
2
u
d
(u v)
Rubinow and Keller (1961)

where
1
2
u is the local uid rotation and
d
is the particle rotation.
One notes that the lift would be zero if the particle rotation is equal to
the location rotation of the uid
at a microscale, where the techniques used include the direct
numerical simulation (DNS) (Choi and Joseph, 2001) and
LatticeBoltzmann (LB) computation (Zhang et al., 1999b).
Although rational, but limited by the current computational
capability, to date the numerical studies have been applied
only to relatively simple systems. The commonly used correla-
tions for determining the uid drag force are listed in Table 3.
Li and Kuipers (2003) did a systematic study to quantify the
difference among these correlations. Their results indicate
that these correlations possess similar predictive capability,
although their accuracy may differ.
Other particleuid interaction forces have also been consid-
ered, particularly when the uid involved is liquid rather than
gas. These include the pressure gradient force, unsteady force
and lift forces (Crowe et al., 1998). In general, the pressure gra-
dient force includes not only the buoyancy force due to gravity
but also the acceleration pressure gradient in uid. There are a
few forces in this connection, including the virtual mass force
and the Basset force. The virtual mass force relates to the force
required to accelerate the surrounding uid, and is also called
the apparent mass force because it is equivalent to adding a
mass to a particle. The Basset force describes the force due to
the lagging boundary layer development with changing relative
velocity. It accounts for the viscous effects. This term addresses
the temporal delay in boundary layer development as the rel-
ative velocity changes with time, and is sometimes called the
history term. According to Hjelmfel and Mockros (1966), the
Basset term and virtual mass term become insignicant under
some conditions, e.g., for small density ratio (j
f
/j
s
10
3
).
The lift forces, including Saffman lift force and Magnus lift
force, on a particle are due to the rotation of the particle. The
Saffman lift force is caused by the pressure distribution induced
by the resultant velocity gradient. On the other hand, the Mag-
nus force is developed by a pressure differential on the surface
of the particle resulting from the velocity differential due to
rotation. Equations to calculate these forces are listed in Table 3.
Their implementation in DEM simulation will depend on the
particulate system considered but is rather straightforward.
3. Particleuid ow
Particle ow is often coupled with uid (gas and/or liquid)
ow. In fact, coupled particleuid ow can be observed in
almost all types of particulate processes. Understanding the fun-
damentals governing the ow and formulating suitable govern-
ing equations and constitutive relationships are of paramount
importance to the formulation of strategies for process devel-
opment and control. This necessitates a multiscale approach to
understand the phenomena at different length and time scales
(see, for example, Villermaux, 1996; Li, 2000; Kuipers, 2000;
Li and Kwauk, 2003; Bi and Li, 2004). In the past, many stud-
ies have been done at either atomic/molecular scales related
to the thermodynamics and kinetics or large scales related to
the macroscopic performance of an operational unit or plant.
However, what is missing is the quantitative understanding of
microscale phenomena related to the behaviour of particles,
droplets and bubbles. Without this information, it is difcult
to generate a general method for reliable scale-up, design and
control of particulate processes of different types. Therefore,
particles scale modelling of particleuid ow has been a re-
search focus in the past decade. DEM plays an important role
in this development (Yu and Xu, 2003; Yu, 2004).
3.1. Numerical methods
In principle, for any particleuid ow system, the solu-
tion of Newtons equations of motion for discrete particles and
the NavierStokes equations for continuum uid together with
boundary and initial conditions will nally determine the solids
and uid mechanics. In practice, however, there are usually a
large number of particles. Consequently, this requires a very
large number of governing equations to be solved for the mo-
tion of each of the particles and the resolution of the uid eld
has to be ne enough to resolve the ow of continuum uid
through the pores among closely spaced particles. As a result,
depending on the time and length scales of interest, simpli-
cations have to be made when this theoretical approach is fol-
lowed.
The existing approaches to modelling particle ow can be
classied into two categories: the continuum approach at a
macroscopic level and the discrete approach at a microscopic
level. In the continuum approach, the macroscopic behaviour
is described by balance equations, e.g., mass and momentum
as used in the two uid model (TFM), closed with constitutive
relations together with initial and boundary conditions (see,
for example, Gidaspow, 1994). This approach is preferred in
process modelling and applied research because of its com-
putational convenience. However, its effective use heavily de-
pends on constitutive or closure relations and the momentum
exchange between particles of different type. In the past, dif-
ferent theories have been devised for different materials and for
different ow regimes. However, to date, there is no accepted
continuum theory applicable to all ow conditions. As a re-
sult, phenomenological assumptions have to be made to obtain
the constitutive relations and boundary conditions, which have
very limited application (see, for example, Zhang et al., 1998).
The discrete approach is based on the analysis of the motion
of individual particles and has the advantage that there is no
need for global assumptions on the solids such as steady-state
behaviour, uniform constituency, and/or constitutive relations.
Various methods have been developed in the past. A major type
of discrete approach is based on DEM as discussed above. The
method considers a nite number of discrete particles inter-
acting by means of contact and non-contact forces, and every
particle in a considered system is described by Newtons equa-
tions of motion. In principle, it is similar to molecular dynamic
simulation (MDS) but the forces involved differ because of the
difference in time and length scales.
The time and length scales for uid ow can also range
from discrete (e.g., MDS, LB, pseudo-particle method (PPM))
to continuum DNS, large eddy simulation (LES), and other
conventional CFD techniques including TFM description). In
principle, they all can be combined with DEM to describe the
coupled particleuid ow. Indeed, many of them have been
tried, including, for example, LB-DEM (Cook et al., 2004),
PPM-DEM ( Ge and Li, 2001, 2003a,b), DNS-DEM (Hu, 1996;
Pan
et al., 2002), LES-DEM (Zhou et al., 2004ac), in addition to
the CFD-DEM model which, sometimes referred to as the com-
bined discrete and continuum model (CCDM), is most popu-
larly used as discussed below. The so-called smoothed particle
hydrodynamics (SPH) (Potapov et al., 2001) and front track-
ing (FT) (Annaland et al., 2005, 2006) were also attempted.
Instead of DEM, other discrete particle models were also at-
tempted, such as direct simulation Monte Carlo (DSMC) (Yuu
et al., 1997; Tsuji et al., 1998). Smoothed particle (SP) method
was also tried to replace the TFM to eliminate spatial mesh in
computation (Yuu et al., 2000b; Sugino and Yuu, 2002).
Table 4 lists a few representative combinations of different
length scales for uid and particle phases and their relative
merits in different aspects, where for convenience, relative to
particle phase, they can also be categorized into three groups:
sub-particle, pseudo-particle and computational cell (Yu, 2005).
The advantage/disadvantages of the numerical methods pro-
posed can be further understood with reference to the three pop-
ular models: TFM, DNS-DEM, and CFD-DEM, as discussed by
Yu and Xu (2003).
In TFM, both gas and solid phases are treated as interpene-
trating continuum media in a computational cell which is much
larger than individual particles but still small compared with the
size of process equipment so that the number of governing equa-
tions is greatly reduced (Anderson and Jackson, 1967). Since
the rst numerical simulation of realistic bubbles by Pritchett
et al. (1978), TFM has dominated uidization modelling for
decades, as summarized by Gidaspow (1994) and others, for ex-
ample, Kuipers and van Swaaij (1997) and Arastoopour (2001).
However, its effective use heavily depends on constitutive or
closure relations for the solid phase and the momentum ex-
change between phases which are not possible to obtain within
its framework; this is particularly true when dealing with differ-
Table 4
Typical models for particleuid ow and their relative merits (Yu, 2005)
Model type Length scale for uid
phase
Sub-particle (discrete
or continuum)
Pseudo-particle (discrete) Computational cell (contin-
uum)
Computational cell (contin-
uum)
Length scale for par-
ticle phase
Particle (discrete) Particle (discrete) Particle (discrete) Computational cell (contin-
uum)
Nature of coupling Discrete + discrete or
continuum + discrete
Discrete + discrete Continuum + discrete Continuum + continuum
Example LB-DEM or DNS-
DEM
PPM-DEM CFD-DEM TFM
Closure of equations Yes (but may ex-
perience numerical
difculty for sys-
tems with strong
particleparticle inter-
actions)
No (difculty to determine
physical properties of a
pseudo-particle)
Yes No (constitutive relation for
solid phase and phase interac-
tions not generally available)
Incorporation of distribution
effects of dispersed, solid
phase
Yes Yes Yes No
Computational effort Extremely demanding Very demanding Demanding Acceptable
Suitability for engineering ap-
plication in relation to process
modelling and control
Extremely difcult Very difcult Difcult Easy
Suitability for fundamental
research in relation to particle
physics
Most acceptable
(particleuid inter-
action forces can be
determined and used
for CCDM)
Acceptable (but only valid for
well-dened PPM system)
Acceptable No
ent types of particles that should be treated as different phases.
In fact, development of a general theory to describe granular
ow is a research area challenging the whole scientic commu-
nity (see, for example, Jaeger et al., 1996; de Gennes, 1999).
In DNS-DEM, the uid eld is resolved at a scale compa-
rable with the particle spacing while particles are treated as
discrete moving boundaries (Hu, 1996). One of the key fea-
tures of the method is that the particleuid system is treated
implicitly by using a combined weak formulation. DNS has
great potential to produce detailed results of hydrodynamic in-
teractions between uid and particles in a system (Pan et al.,
2002). However, one major weakness of this model is its capac-
ity in handling particle collisions. In the earlier development,
the particle collisions were not modelled at all; if the gap be-
tween two approaching particles was less than a preset small
value, the simulation had to stop (Pan et al., 2002). In a re-
cent development, a repulsive body force was introduced into
the momentum equation to prevent possible collisions between
particles (Glowinski et al., 2000; Singh et al., 2000). There-
fore, so far, DNS or DNS-based models have mainly been ap-
plied to particleliquid systems where the hydrodynamic in-
teraction is dominant and particleparticle interaction is non-
violent. This limits its applicability to gas uidization where
particle collisions and interparticle forces are signicant. From
this point of view, LB-DEM is probably a more promising
approach.
In CFD-DEM coupling approach, the motion of individual
particles is obtained by solving Newtons equations of motion
while the ow of continuum gas is determined by the CFD on
a computational cell scale ( Tsuji et al., 1993; Hoomans et al.,
1996; Xu and Yu, 1997, 1998). While the governing equations
for uid phase are the same as those in TFMa treatise that has
been widely accepted in engineering application, its governing
equations for solid ow are mainly based on DEM. Therefore,
if focused on the solid phase, CFD-DEM has a feature similar
to the so-called molecular dynamic simulation (MDS) (Allen
and Tildesley, 1987). The main difference between DEM and
MDS is that the forces involved differ because of the different
length scales concerned. It is also due to the implementation of
interparticle forces that distinguishes the CFD-DEM from the
previous CFD modelling of gassolid ow where the interac-
tion among particles is often ignored (see, for example, Crowe
et al., 1977; Tanaka et al., 1996).
As pointed out by Yu and Xu (2003), at this stage of develop-
ment, the difculty in particleuid ow modelling is mainly
related to solid phase rather than uid phase. Therefore, the
CFD-DEM is attractive because of its superior computational
convenience as compared to DNS- or LB-DEM and capability
to capture the particle physics as compared to TFM. Therefore,
the present review of particleuid ow is mainly along with
the CFD-DEM work.
3.2. Governing equations and coupling schemes
The CFD-DEM approach was rstly proposed by Tsuji et al.
(1992, 1993), and then followed by many others. The approach
was rationalized by Xu and Yu (1997, 1998). As mentioned
above, by this approach, the motion of discrete particles is
described by DEM on the basis of Newtons laws of motion
applied to individual particles and the ow of continuum
uid by the traditional CFD based on the local averaged
NavierStokes equations. Therefore, for particle phase, the
governing equations are the same as Eqs. (1) and (2). For
uid phase, the governing equations comply with the law of
conservation of mass and momentum in terms of local-average
variables (Anderson and Jackson, 1967) and are the same as
those used in TFM. Two formulations, referred to as Model A
and Model B, have been proposed (Gidaspow, 1994). Model
A assumes that pressure drop shares between the gas and solid
phases, and Model B in the gas phase only. Both formulations
have been used in CFD-DEM, given by
for Model A:
jc
f
jt
+ (c
f
u
f
) = 0, (4)
j(j
f
c
f
u
f
)
jt
+ (j
f
c
f
u
f
u
f
) = c
f
p F
A
+ (c
f
)
+ j
f
c
f
g (5)
and for Model B:
jc
f
jt
+ (c
f
u
f
) = 0, (6)
j(j
f
c
f
u
f
)
jt
+ (j
f
c
f
u
f
u
f
) = p F
B
+ (c
f
)
+ j
f
c
f
g, (7)
where u and p are, respectively, the uid velocity and pressure;
, c
f
and V are the uid viscous stress tensor, porosity and
volume of a computational cell, respectively. F
A
and F
B
are the
volumetric particleuid interaction forces for the two models.
Note that the denition of the total particleuid interaction
force can vary depending on how one interprets Eqs. (5) and
(7). As the case in TFM, there is a link between F
A
and F
B
,
given by F
B
= F
A
/c
f
j
f
c
s
g (c
s
= 1 c
f
) (Feng and Yu,
2004a).
For monosized particles, there is little difference between
Models A and B in the CFD-DEM simulations (Feng and Yu,
2004b; Kafui et al., 2004), which is consistent with the TFM
simulation (Bouillard et al., 1989). However, Feng and Yu
(2004a) recently demonstrated that for the uidization of bi-
nary mixtures of particles, there is a signicant difference be-
tween the Model A and Model B simulations. Comparison with
the physical experiments conducted under comparable condi-
tions, and the analysis of the numerical scheme to implement
a CCDM simulation suggest the Model B formulation is more
favoured. Further studies may be necessary in order to clarify
fully this important issue.
The modelling of the solid ow by DEM is at the individual
particle level, whilst the uid ow by CFD is at the compu-
tational cell level. As shown in Fig. 5, their coupling is nu-
merically achieved as follows (Xu and Yu, 1997; Xu et al.,
2001). At each time step, DEM will give information, such
as the positions and velocities of individual particles, for the
Discrete Model v
i
, (x, y, z)
i
,
i
u
i
,(u v)
i
, Re
p,i Continuum Model
f
pf, i
f
pf, i
F
pf
k
c
i=1
=
AV
Fig. 5. Coupling and information exchange between continuum (CFD) and
discrete (DEM) models (Xu et al., 2001).
evaluation of porosity and volumetric uid drag force in a com-
putational cell. CFD will then use these data to determine the
uid ow eld which then yields the uid drag forces acting on
individual particles. Incorporation of the resulting forces into
DEM will produce information about the motion of individual
particles for the next time step.
In theory, this coupling method is used by most of the in-
vestigators. However, examination of the previous implemen-
tations by different investigators showed that different schemes
have been employed to couple the two phases modelled at dif-
ferent length scales. According to Feng and Yu (2004a), there
are three schemes in the previous CFD-DEM simulation of
gassolid ow in uidization:
Scheme 1: The force from the particles to the gas phase
is calculated by a local-average method as used in the TFM,
whereas the force from the gas phase to each particle is calcu-
lated separately according to individual-particle velocity (Tsuji
et al., 1993; Hoomans et al., 1996; Kawaguchi et al., 1998,
2000a,b; Ouyang and Li, 1999a,b; Yuu et al., 2000a,b; Bin
et al., 2003; Limtrakul et al., 2003).
Scheme 2: The force from the particles to the gas phase is
calculated rst at a local-average scale as used in scheme 1.
This value is then distributed to individual particles according
to a certain average rule (Mikami et al., 1998; Rong et al.,
1999; Kaneko et al., 1999; Kuwagi et al., 2000; Rhodes et al.,
2001ac; Han et al., 2003).
Scheme 3: At each time step, the particle uid interaction
forces on individual particles in a computational cell are cal-
culated rst, and the values are then summed to produce the
particleuid interaction force at the cell scale (Xu and Yu,
1997, 1998; Hoomans et al., 2000; Helland et al., 2000; Xu
et al., 2000, 2001; van Wachem et al., 2001; Kafui et al., 2002;
Li and Kuipers, 2002, 2003; Zhou et al., 2002a,b; van Wachem
and Almstedt, 2003; Feng et al., 2003, 2004; Bokkers et al.,
2004; Li et al., 2004).
According to the Newtons third law of motion, the force
of the solid phase acting on the gas phase should be equal to
the force of the gas phase acting on the solid phase but in the
opposite direction. Scheme 1 does not guarantee that this con-
dition can always be satised. Consequently, it is not reason-
able. Indeed, this scheme was used only in the early stage of
CFD-DEM development, although it can still be found occa-
sionally. Scheme 2 can satisfy Newtons third law. However,
it uniformly distributes the interaction force among the par-
ticles in a computational cell irrespective of the different
behaviours of these particles in the cell. This scheme can-
not fully represent reality, as the particleuid interaction
forces for the particles in the cell should differ for non-
uniform particleuid ow. In addition, in the calculation of
the particleuid interaction force, a mean particle velocity
has to be used. The appropriate method for calculating this
mean particle velocity is still an open question, particularly
for multisized particle systems. Scheme 3 can overcome the
above problems associated with schemes 1 and 2. Indeed, this
scheme has been widely accepted since its rst introduction by
Xu and Yu (1997, 1998).
4. Transition from discrete to continuum
By use of a proper averaging procedure, a discrete particle
system can be transferred into a corresponding continuum sys-
tem. Extensive research has been carried out to develop such
averaging methods. Various methods have been proposed to
derive the balance equations of the continuum system. Earlier
work often ignored the effect of the rotational motion of parti-
cles. Thus, the resultant balance equations are only for mass and
linear momentum. These equations are the same as those in the
Table 5
Equations for calculation of stress and couple stress
Methods Equations Availability References
Volume average
Method 1 T =
1
V
j>i
(u
i
u
j
)x
ij
f
ij
Valid for quasi-static systems, Drescher and de Josselin de Jong (1972)
not sure if satisfying governing
equations and valid for other systems
Method 2 T =
1
V
j>i
(u
i
r
ij
u
j
r
ji
) f
ij
Rothenburg and Selvadurai (1981),
Christoffersen et al. (1981),
and Kanatani (1981)
Method 3 T =
1
V
pV
c
p
V
C
p
c=1
f
c
l
pc
Ltzel et al. (2001),
and Luding et al. (2001)
M =
1
V
pV
c
p
V
C
p
c=1
(l
pc
f
c
) l
pc
Timevolume average
Method 4 T =
1
VT
T
0
i
m
i
v
i
v
i
+
j>i
I
ij
f
ij
ds Valid for rapid ows, Walton and Braun (1986a,b)

not sure if satisfying governing
equations and valid for other systems
Method 5 T =
1
VT
T
0
i
u
i
m
i
v
i
v
i
+
j>i
u
ij
I
ij
f
ij
ds Zhang and Campbell (1992)

M =
1
VT
T
0
i
u
i
I
i
v
i
+
j>i
u
ij
I
ij
m
ij
ds
classical continuummechanics, no matter which method is used
to derive them. However, recent studies have illustrated that the
gradient of particle rotation in some cases such as shear band
is very high (Oda and Iwashita, 1999). Therefore, additional
quantities should be included in the continuum formulation to
describe this gradient. Based on such consideration, an extra
equation has been derived to describe the rotation of particles.
Therefore, complete balance equations for a continuum system
include those of mass, linear momentum and angular momen-
tum. According to Zhu and Yu (2002), these equations can be,
respectively, given by
D(j) + j u = 0, (8)
D(ju) + ju u = T + jg, (9)
D(z) + z u = M + M
. (10)
The main macroscopic quantities involved in these balance
equations include mass density j, velocity u, angular velocity
, stress tensor T and couple stress tensor M.
These macroscopic variables can be linked to the microscopic
variables in the discrete approaches by means of local averag-
ing. In the past, various averaging methods have been proposed
to link the macroscopic variables to the microscopic variables
based on different theoretical considerations. They can be clas-
sied into: volume, timevolume and weighted timevolume
averaging methods. For the volume method, there are two ways
Table 6
Equations linking microscopic to macroscopic variables (Zhu and Yu, 2002)
Macroscopic variables
a
Equations linking microscopic to macroscopic variables
Mass density
j =
Tt
i
h
i
m
i
ds
Velocity
u =
1
j
Tt
i
h
i
m
i
v
i
ds
Angular velocity
=
1
z
Tt
i
h
i
I
i
i
ds
Stress
T =
Tt
i
h
i
m
i
v
i
v
i
ds +
Tt
j>i
g
ij
d
ij
f
ij
ds +
Tt
i
g
b
i
d
b
i
f
b
i
ds
Couple stress
M =
Tt
i
h
i
I
i
v
i

i
ds +
1
2
Tt
j>i
g
ij
d
ij
(m
ij
m
ji
) ds +
Tt
i
g
b
i
d
b
i
m
b
i
ds
Rate of supply of M
=
1
2
Tt
j>i
(m
ij
+ m
ji
)(h
i
+ h
j
) ds
internal spin
where h
i
= h(r
i
r, s t ), z =
Tt
i
h
i
I
i
ds, v
i
= v
i
u, g
ij
=
1
0
h( r
i
+ rd
ij
r, s t ) dr, g
b
i
=
1
0
g(r
i
+ rd
b
i
r, s t ) dr.
a
These macroscopic quantities depend on the weighting function h(r, s). A weighting function has been recommended (Zhu and Yu, 2002, 2005b)
h( r, t ) =
1
2
2
c
0
Lt
(L
2
t
t
2
)Lp(L
2
p
r
2
)
exp
1
2
ln
2 Lt + t
Lt t
+ ln
2
Lp+ r
Lp r
, ( r, t ) O
0, others
where c
0
is the normalized constant of weighting function, L
t
, L
p
are parameters determining domain O.
to dene the stress tensor of an assembly of particles. First,
the average stress is expressed in terms of the external forces
acting at the boundary points of the assembly (Drescher and
de Josselin de Jong, 1972). Secondly, the stress tensor is
expressed in terms of individual contact forces within the
assembly of particles (Rothenburg and Selvadurai, 1981;
Christoffersen et al., 1981; Kanatani, 1981). More com-
plex expressions of stress and the micro-mechanical def-
inition of couple stress have also been considered in
some recent studies (Oda, 1999; Ltzel et al., 2000, 2001;
Tordesillas and Walsh, 2002). For example, the models of
Ltzel et al. (2000, 2001) and Luding et al. (2001) included
more macroscopic characteristics such as volume fraction and
fabric tensor. The volume averaging approaches is mainly
developed to describe quasi-static systems. Therefore, the
inertial effect is ignored in these approaches. Walton and
Braun (1986a,b) proposed an alternative method based on
timevolume averaging in their study of a rapid granular
ow, which was later improved by Zhang and Campbell
(1992) and Campbell (1993a,b) to include a couple stress
term. The timevolume averaging has been demonstrated to be
applicable to simple shear rapid ows, but its applicability to
other granular ows has been questionable (Babic, 1997). It is
not clear if the macroscopic properties obtained by use of the
volume and timevolume averaging conform with those in the
balance equations (8)(10) in the continuum approach (Luding
et al., 2001). Some commonly used equations for the two
approaches are shown in Table 5 (for brevity, only stress and
couple stress are included).
Babic (1997) rst proposed a weighted timevolume aver-
aging method, which is able to overcome the above problems.
This method has been further developed by Zhu and Yu (2001,
2002) to be suitable for the entire considered domain as shown
in Table 6. The concept is shown in Fig. 6. The averaging
method has been extended to study the constitutive behaviour of
granular materials (Glasser and Goldhirsch, 2001; Goldhirsch
and Goldenberg, 2002) and the macro-dynamical behaviour of
granular ows (Zhu and Yu, 2003, 2005a,b). The developed
approach is suitable for all ow regimes. The selection of the
sample size, where the averaging is conducted, is the main
problem in the application of this averaging method. To date,
this problem has not been properly solved.
Nevertheless, the combined approach of discrete approach
and averaging method takes into account the discrete nature of
granular materials and does not require any global assumption
and thus allows a better understanding of the fundamental
mechanisms of granular ow. It has been extensively used
to investigate the dynamics of granular ows. These stud-
ies show that it can be used to analyze the macro-dynamical
behaviour of granular ows under different operational
conditions and micro-properties of granular material (Langston
et al., 1995a; Potapov and Campbell, 1996, Zhu and Yu, 2003,
2005b; Heyes et al., 2004), to depict the intrinsic character-
istics of granular materials such as the constitutive relation-
ship under various ow conditions (Oda and Iwashita, 2000;
Alonso-Marroquin and Herrmann, 2005), and to test the contin-
uum theories (Makse and Kurchan, 2002). The approach offers
a convenient way to link fundamental understanding generated
from DEM-based simulations to engineering application often
achieved by continuum modelling.
0
L
p
r
g(r)
Probe point
4L
p
3
c(
p
)
Fig. 6. Concept of weighting for space averaging (the same idea applied to
time averaging) (Zhu and Yu, 2002).
-12
-9
-6
-3
0
3
-15 -12 -9 -6 -3 0 3 6 9 12
l
o
g
(
L
e
n
g
t
h

S
c
a
l
e
)

(
m
)
log(Time Scale) (s)
Fig. 7. Schematic illustration of the approaches at different time and length scales, their research needs (aims) and links (represented by arrows).
5. Concluding remarks
The multiscale phenomena associated with particulate mat-
ter poses a need for multiscale modelling and analysis. Fig.
7 schematically shows the approaches at different time and
length scales. Since the bulk behaviour of particulate mat-
ter depends on the collective interactions among individual
particles, it is the particle scale modelling and analysis that
plays a crucial role in elucidating the underlying fundamen-
tals and linking fundamental to applied research. Indeed, this
has been the major research effort in particulate research in
the past years, as seen from Fig. 1. The extensive investiga-
tions under different packing/ow conditions at either macro-
or microscopic level by various investigators worldwide, as
reviewed by Zhu et al. (2006), clearly indicate that DEM-
based discrete particle simulation is an effective way to achieve
this goal.
We have seen the rapid development in establishing the the-
ories and models for this approach since the pioneer work of
Cundall and Strack (1979). In this review, we show this devel-
opment by highlighting three important aspects mainly related
to the modelling of particle or particleuid ow. First, the the-
ories underlying the DEM and models for calculating the con-
tact forces between particles are more soundable, although not
perfect yet. Secondly, more forces have been implemented in
DEM simulation, which makes the DEM model more applica-
ble to particulate research. The most important development in
this direction is the so-called CFD-DEM or CCDM approach
which can handle the particleuid ow widely encountered
in process engineering. Thirdly, the theory to link the discrete
simulation to continuum modelling is gradually established,
generating a new but natural analytical method to depict the
fundamentals governing the behaviour of particulate/granular
matter. This is an important step for continuum-based process
modelling.
While DEM or CFD-DEM, as a state-of-the-art simulation
technique, is increasingly used to study the physics of particu-
late and/or multiphase ow related to various industrial prob-
lems, as pointed out by Yu (2004), future effort will be made
to meet the following research needs (also refer to Fig. 1).
Microscale: To develop a more comprehensive theory and ex-
perimental techniques to study and quantify the interaction
forces between particles, and between particle and uid un-
der various conditions, generating a more concrete basis for
particle scale simulation.
Macroscale: To develop a general theory to link the discrete
and continuum approaches, so that particle scale informa-
tion, generated from DEM or DEM-based simulation, can
be quantied in terms of (macroscopic) governing equations,
constitutive relations and boundary conditions that can be
implemented in continuum-based process modelling.
Application: To develop more robust models and efcient
computer codes so that the capability of particle scale sim-
ulation can be extended, say, from two-phase to multiphase
and/or from simple spherical to complicated non-spherical
particle system, which is important to transfer the present phe-
nomenon simulation to process simulation and hence meet
real engineering needs.
Notations
A Hamaker constant, J
c
0
normalized constant of weighting function, dimen-
sionless
C
d
uid drag coefcient on an isolated particle, dimen-
sionless
C
n
damping coefcient, dimensionless
C
r
viscosity coefcient, dimensionless
C
t
tangential damping coefcient, dimensionless
C
Vm
virtual mass force coefcient, dimensionless
d
p
particle diameter, m
d
ij
branch vector connecting the mass centres of parti-
cles i and j, m
d
b
i
ray from the mass centre of particle i to jO, m
E
reduced Youngs modulus, dimensionless

f
c
contact force, N
f
ij
interaction force between particle i and j, N
f
n
normal component of interparticle contact force, N
f
n,e
elastic component of normal interaction between par-
ticles, N
f
pf ,i
interaction force between uid and particle i, N
f
t
tangential component of interparticle contact force,
N
f
t
initially equal to 0 and set to the value of f
t
whenever
v
t
c
reverses its direction, N
F
c
ij
contact force acting on particle i by particle j, N
F
nc
ik
non-contact force acting on particle i by particle k, N
F
f
i
particleuid interaction force on particle i, N
F
g
i
gravitational force on particle i, N
F
A
volumetric particleuid interaction force in Model
A, Nm
3
F
B
volumetric particleuid interaction force in Model
B, Nm
3
F
Basset
Basset force, N
F
d
interaction force between isolated particle and uid,
N
F
e
electrostatic force, N
F
l
liquid bridge force, N
F
Mag
Magnus force, N
F
pf
volumetric particleuid interaction force, Nm
3
F
p
pressure gradient force, N
F
Saff
Saffman force, N
F
v
van der Waals force, N
F
Vm
virtual mass force, N
g gravitational acceleration, ms
2
h surface gap between two spheres, m
I moment of inertia of particle, kg m
2
l
pc
branch vector from the centre of particle p to its
contact c, m
l
ij
branch vector connecting the centroids of particle i
and j, m
K
n
normal spring coefcient, dimensionless
k
1
spring constants for loading, dimensionless
k
2
spring constants for unloading, dimensionless
k
c
number of particles in a computational cell, dimen-
sionless
k
0
t
initial tangential stiffness, Nm
1
k
r
rolling stiffness, Nm
1
K
t
tangential spring coefcient, dimensionless
L
t
parameter to determine domain O in weighting func-
tion, s
L
p
parameter to determine domain O in weighting func-
tion, m
m mass of particle, kg
m
r
torque from rolling friction, Nm
m
t
torque from tangential forces, Nm
M couple stress tensor, Pa
M
ij
torque acting on particle i by particle j, Nm
n
c
unit normal vector at contact
p pressure, Pa
p reduced hydrostatic pressure within the bridge, Pa
q
0
permittivity of vacuum, C
2
J
1
m
1
Q particle charge, C
r
ij
position vector of the contact point between particles
i and j, m
R vector of the mass centre of the sphere to contact
plane, m
R particle radius, m
R
reduced particle radius, dimensionless

Re reynolds number, dimensionless
Re
p
relative Reynolds number around particle, dimen-
sionless
t time, s
T stress tensor, Pa
T duration of the time periodic cell, s
u velocity, ms
1
u
i
equals to 1 if the centroid of particle i is located with
V and zero otherwise, dimensionless
V the averaging volume, m
3
v translational velocity, ms
1
v
i
uctuation velocity of particle i with respect to the
averaged velocity, ms
1
v
t
c
relative tangential displacement at contact, m
v
t
c
unit vector of v
t
c
, m
V
p
volume of particle, m
3
V volume of a computational cell, m
3
x x direction in a coordinate system, m
x
ij
position vector of the contact point between particles
i and j, m
y y direction in a coordinate system, m
z z direction in a coordinate system, m
Greek letters
: coefcient dened by Di Felice (1994), dimension-
less
[
pf
momentum exchange coefcient, kg m
3
s
1
liquid surface tension, Pa
o
n
relative normal displacement at contact, m
o
max
the maximum o
t
when the particles start to slide, m
c
f
volumetric fraction by uid, dimensionless
c
s
volumetric fraction by solid, dimensionless
0 contact angle between two particles, dimensionless
r
relative particle rotation, dimensionless
j sliding friction coefcient, dimensionless
j
f
uid viscosity, Pa s
j
r
rolling friction coefcient, dimensionless
j
r
rotational stiffness, Nm
j mass density for solid phase, kg m
3
j
f
uid density, kg m
3
j
s
solid density, kg m
3
stress tensor, Pa
m half-lling angle as indicated inFig. 2, dimensionless
m solid fraction, dimensionless
m
p
sphericity, dimensionless
angular velocity, s
1
n
the component of the relative angular velocity in con-
tact plane, s
1

n
unit vector of
n
, s
1
c
p
V
weight of the particles contribution to the average,
dimensionless
i
uctuation angular velocity of particle i, s
1
O average domain, m
3
s
Subscripts
c contact
d damping
f uid
i particle i
ij between particles i and j
j particle j
k particle k
n normal component
t tangential component
Acknowledgement
The authors are grateful to the Australian Research Council
for the nancial support of their work.
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Chemical Engineering Science 62 (2007) 33783396

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Reeks and Mckee (1984), and

Rubinow and Keller (1961)

ds Valid for rapid ows, Walton and Braun (1986a,b)

ds Zhang and Campbell (1992)

reduced Youngs modulus, dimensionless

reduced particle radius, dimensionless

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