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A poly-ellipsoid particle for non-spherical discrete element method

Article  in  Engineering Computations · August 2009

DOI: 10.1108/02644400910975441

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A Polly-Ellipsoid Particle for Non-Spherical DEM
John F. Peters, Mark A. Hopkins, Raju Kala, and Ronald E. Wahl
US Army Engineer Research and Development Center,
Vicksburg, Mississippi 39180-6199
john.f.peters@erdc.usace.army.mil

Abstract
The poly-ellipsoid is a simple non-symmetric shape to describe particles in discrete
element simulations that incurs a computational cost similar to ellipsoidal particles.
The basis of the representation is the observation that ellipsoids having different as-
pect ratios can be joined along their respective principal planes to produce a compound
surface that is continuous in both surface coordinate and normal direction. Because
each octant of the poly-ellipsoid is described as an ellipsoid, the mathematical rep-
resentation of the particle shape can be in the form of either an implicit function or
as parametric equations. The particle can be implemented in any contact algorithm
designed for ellipsoids with minor modifications to determine in which set of octants
the potential contact occurs. The particle surface is defined by six parameters (versus
the 24 parameters required to define the eight component ellipsoids) owing to depen-
dencies among parameters that must be imposed to create continuous intersections.
Despite the complexity of the particle shapes, the particle mass, centroid, and moment
of inertia tensor can all be computed in closed form facilitating random generation of
particles of large representative assemblages.

Introduction
The discrete element method (DEM) (Cundal and Strack, 1979) provides a means to
perform detailed numerical simulations of granular systems, thus providing access to
details of particle motion and contact forces not available from physical experiments
alone. The use of DEM and physical experiments in tandem provides engineers and
physicists a new view of how granular media behave, which has led to a very dif-
ferent understanding of granular mechanics. DEM simulations can now be used to
model very large-scale particle systems in three dimensions under realistic boundary
conditions such that capabilities now extend beyond the study of simple academic
problems. However, the accuracy of large-scale simulations is still limited by the prac-
tical necessity of representing particles as simple shapes, usually spheres, which can
greatly bias the conclusions made from simulation-based studies, particularly in regard
to the role of particle rotations. One approach to limiting rotations is to use compound
particles composed of clusters of spherical particles that rotate as non-spherical rigid

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bodies (e.g. Favier et. al. (2001) and Lu and McDowell (2007) ). The advantage
to the cluster particle approach is that the numerical procedure for contact detection
is nearly unaltered. The disadvantage lies in the fact that particle shape is only ap-
proximated. Alternatively, resistance to rotation can be implemented directly into
the contact laws (Tordesillas and Walsh, 2002), without incurring significant loss in
computational efficiency, which produces much more realistic bulk behavior but does
not necessarily address all aspects of the micro-mechanics of non-spherical particles.
Other non-spherical shapes such as ellipsoids and hyper-ellipsoids have been used to
extend the particle representation (e.g. Cleary and Stokes (1997) and Kuhn (2002)).
The computational costs for such shapes are greater than simple spherical particles,
but it has been demonstrated that simulations of sufficient size can be performed to be
of practical use. In all cases, the motivation of the non-spherical particle is to achieve
more realistic particle rotations and allow bulk properties to be represented. There-
fore, these approaches are useful in prototype-scale computations where the DEM is
used similarly to the finite element method to capture large-scale non-continuous mo-
tions (e.g. Horner et. al. (2001)). For micromechanical studies, greater fidelity to
the actual particle characteristics is needed to avoid creating a blind spot to behavior
not obtainable from surrogate particle shapes that are overly symmetric or incorrectly
portray angularity of real particles.
In principle, particle shape is not a limitation to the DEM method. Complex shapes
have been constructed from polyhedral representations (Efran et. al. (2004)), which
have been constructed from measurements of real particles. Such shapes have been
used in simulations of sufficient size to be practical for modeling materials handling
systems such as scoops and loaders. The issue is ability to model particles in sufficient
numbers to recreate granular media that can be studied as a continua, which depend
on the efficiency of contact detection algorithms and the compactness of representation
(i.e. the number of parameters needed to describe the geometry of each particle). This
paper presents a simple non-symmetric shape that incurs a computational cost similar
to elliptical particles. The shapes are smooth, and thus suitable for modeling pebble-
like particles. However, the shapes can be quite non-symmetric providing a greater
range in representing realistic assemblies in which sphericity, aspect ratio, and to some
extent, angularity can be varied.

Particle Geometry
The basis of the particle representation is the observation that ellipsoids having dif-
ferent aspect ratios can be joined along their respective principal planes to produce a
compound particle with a surface that is continuous in both surface coordinate and
normal direction. In Figure 1, a compound shape is created by joining octants from
eight different ellipsoids. Accordingly, such shapes will be referred to as poly-ellipsoids.
Consider a unit ellipsoid centered at (xo , yo , zo ), which can be described alternatively
as an implicit function

α2 (x − xo )2 + β 2 (y − yo )2 + γ 2 (z − zo )2 − 1 = 0 (1)

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or as parametric equations

x = xo + a sin θ sin φ, y = yo + b cos θ sin φ, z = zo + c cos φ, (2)

where the principal axes of the ellipsoid correspond with the coordinate axes (x, y, z),
the parameters α, β, and γ control the elongation of shape along each principal direc-
tion, and a = 1/α, b = 1/β, and c = 1/γ. Thus, the shape of the ellipsoid component
is defined by 3 parameters. To this must be added three parameters that define the
orientation of the principal axes. The particle surface of the poly-ellipsoid is defined by
6 parameters rather than the 24 parameters that define the eight component ellipsoids
owing to dependencies among parameters that must be imposed to create continuous
intersections at intersections along the principal planes. For example, The ellipsoids
that join in octants 1 and 2 are given by the equation pair
α1 (x − xo )2 + β1 (y − yo )2 + γ1 (z − zo )2 − 1 = 0 (3)
and
α2 (x − xo )2 + β2 (y − yo )2 + γ2 (z − zo )2 − 1 = 0. (4)
With reference to the parametric form of the equations, at this intersection, θ = 0 and
the coordinates y and z must be equal for all φ. Thus, β1 = β2 and γ1 = γ2 . Similar
relationships can be made for the boundaries shared by each pair of octants, yielding
six independent parameters. An alternative interpretation of the particle shape is that
of an ellipsoid for which different elongations are used in the positive and negative
directions of each principal axes giving the parameter set (α+ , β + , γ + , α− , β − , γ − ). All
eight ellipsoid components share the same principal axes, requiring three parameters
to define the orientation of the particle in space. The full compatibility relationship is
given by

α2 = α3 = α6 = α7 = α +
α1 = α4 = α5 = α8 = α −

β1 = β2 = β5 = β6 = β +
(5)
β3 = β4 = β7 = β8 = β −

γ1 = γ2 = γ3 = γ4 = γ+
γ5 = γ6 = γ7 = γ8 = γ−

The range in shapes that can be captured by the poly-ellipsoid is quite broad as
illustrated in Figure 2. The sphere and ellipsoid, of course, can be modeled exactly.
However, elongated, flattened, rod-like shapes are also possible. Thus, this class of
particle gives a good approximation to well-rounded aggregates derived from stream-
deposited materials.
Despite the complexity of the particle shapes, the particle mass, centroid, and
moment of inertia tensor can all be computed in closed form. Consider the case of an
octant of an ellipsoid in which the principal axes are aligned with the coordinate axes
with parameters (α, β, γ). Using a procedure similar to Weisstein (2007) the following
can be readily obtained for each octant: (see Appendix):

3
 Figure 1: Particle created by combining the octants of eight ellipsoids.

Volume.
π
V = αβγ (6)
6
Centroid.
3 3 3
x = α, y = β, z= γ (7)
8 8 8
Surface Normal

ni = (αx, βy, γz) (8)

Moment of Intertia.
ρV 2 ρV ρV
 
(β + γ 2 ) αβ αγ
 5 4 4 
 
 
 ρV ρV 2 ρV 
I= αβ (α + γ 2 ) βγ  (9)

 4 5 4 

 
ρV ρV ρV 2
 
αγ βγ (α + β 2 )
4 4 5
These quantities are all computed relative to the center of geometry (see Figure 4).
For integration of the equations of motion, the centroid and moment of inertia tensors
must be known for the poly-ellipsoid relative to the center of mass as given by
8
X 8
X 8
X
M i xi Mi y i Mi z i
i=1 i=1 i=1
xc = 8
, yc = 8
, zc = 8
. (10)
X X X
Mi Mi Mi
i=1 i=1 i=1

The composite moment of inertia about the axes of geometry are found by simple
summation of the octant quantities, whereby for example

4
Figure 2: Samples of particles created from poly-ellipsoid shapes. Starting from the top left,
these shapes will be referred to as sphere, egg, half-dome, ellipsoid, carrot, and disc (both
side and edge views shown).

8
X
c i
Ixx = Ixx , (11)
i=1

which can be used to compute the moments of inertial using the parallel axis theorem
whereby for example, the diagonal term is given by
8
X
c
Ix̄x̄ = (Ixx + x2c M ) (12)
c=1

and for an off diagonal term

8
X
c
Ix̄ȳ = (Ixy + xc y c M ) = Iȳx̄ . (13)
c=1

Example Computations
Example computations were performed on five particle shapes using two contact de-
tection methods. The simulations of a triaxial test were performed on problems with
1700 particles (see Figure 5). The code is written for parallel computations and could
therefore the total number of particles could be increased to several hundred thousand

5
 Figure 3: Surface showing both Cartesian and spherical coordinates

particles depending on the number of processors available. The simulations involved

interactions between particles, particles and platten, and particles and membrane.
The advantage of the poly-ellipsoid is that any method that is suited for ellipsoids
can be readily modified for the poly-ellipsoid by an additional check in the calculation
to determine which octant a potential contact point sits. For this example, contact
detection was based on the algorithm of Hopkins (2004) and the Newton-Raphson
procedure of Cleary et. al. (1997). As reported by Cleary et. al. (1997) that Newton-
Raphson iteration was slower for contacts with small radius of curvature. Particles
with sharp edges, such as the half-dome shape, were found to be especially troubling.
After some modification, the Hopkins algorithm gave reliable contact detection for all
particles although the Newton-Raphson procedure generally failed to converge when
the contact point fell on a sharp edge.

Discussion
The smoothness of the poly-ellipsoid particles is still a limiting factor in modeling the
full range of particle shapes found in natural materials. These shapes are suited best
for rounded materials common to river deposits. Contacts are necessarily between
sooth surfaces. Materials derived from crushed stone are angular whereby contacts
typically are edge to face. While contact behavior can be parameterized to account
for features such as surface roughness and local curvature, the practical difficulty in
defining the requisite parameters makes such an approach unattractive for fundamental
studies. Further, tendency for particles to pack is controlled by angularity as well as
simply shape. Therefore, an efficient procedure for modeling angular materials is still

6
 Figure 4: Comparison of center of geometry to center of mass.

of interest.
As noted in the introduction, the problem in this case is the compactness of param-
eterization; angular particles must be modeled by polygonal faces, which necessarily
require a large numerical overhead to store location of vertices. A possible alternative
is to project the poly-ellipsoid on a regular faceted mesh; the poly-ellipsoid captures
the shape of the particle and the faceted mesh captures the angularity. Each particle
is still described by six parameters. The faceted mesh is common to all particles, thus
the overhead for storage is minimal. For example, the spherical mesh shown in Fig-
ure 6a can be projected to the poly-ellipsoid shown in Figure 6b to produce the angular
particle shown in Figure 6c. The angle pair (θ, φ) can be computed for each vertex in
the mesh. The radius can be computed from the parametric form of the poly-ellipsoid
equations. The coarseness of the finite element representation of the sphere controls
the angularity of the particle. Contact detection algorithms suitable for polyhedron
can be used.
Another deficiency of the poly-ellipsoids and their various derivatives is that only
convex particles are represented. The convexity property restricts the physical in-
teraction of particles because it precludes multiple contacts between particle pairs.
Non-convex particle shapes are common in real granular materials and need to be
included in any comprehensive DEM capability. To achieve this capability, consider-
able work in needed in particle representation and parameterization as well as contact

7
Figure 5: Specimens used for triaxial test simulations. A triaxial specimen with membrane is
shown in the upper left-hand corner. Continuning clockwise are eggs, half-domes, ellipsoids,
carrots, and discs.

8
Figure 6: Angular shape created by projecting a coarse mesh of a sphere onto a poly-ellipsoid
shape at the memory cost of only six parameters per particle. The coordinates of the vertices
are computed from the parametric equations of the poly-ellipsoid surface.

detection.

Conclusions
Micromechanical studies of granular media via the DEM are hampered by the practical
limitation of modeling particle shapes as spheres in large-scale computations. The
poly-ellipsoid provides an avenue for studies on granular materials having non-spherical
particle shapes. Implementation of these particle shapes is similar to that of an ellipsoid
particle, and while more computationally expensive than spheres or spherical clusters,
use of poly-ellipsoids is still practical for large particle assemblages. Even though
smooth particle surfaces with sharp edges can be created, contact detection was found
to be a problem. Particles with sharp edges, such as the half-dome shape used in the
example computations, posed difficulties for the Newton-Raphson algorithm. Reliable
contact detection was achieved for the algorithm of Hopkins (2004).

Acknowledgments
This work was supported by the Engineer Research and Development Center’s basic
research project entitled “Stress Transfer in Granular Media”. Permission to publish
this information is given by the Director of the Geotechnical and Structures Laboratory
of the ERDC.
This paper published as:
Peters, J. F., Hopkins, M, Kala, R., and Wahl, R. E. (2009). A Poly-Ellipsoid
Particle for Non-Spherical DEM, Engineering Computations, Vol. 26, Issue 6, Pages
645-657.

Appendix
The computation of the moment of inertia for an ellipsoid is given by Weisstein (2007),
which will be illustrated for an octant of an ellipsoid for the quantity Ixy . The definition

9
of Ixy is given by
Z
Ixy = ρ xy dxdydz (14)
V

The following substitution converts the integral into that for a sphere having radius r

x0 = x/α, y 0 = y/β, z 0 = z/γ (15)

by which the integral becomes

Z 0
Ixy = ρ (αx0 )(βy 0 )Jdx0 dy 0 dz 0 (16)
V

where J is the Jacobian of transformation given by

 
 ∂[xyz] 
J =   = αβγ. (17)
∂[x0 y 0 z 0 ] 
The Jacobian is a constant and thus factors our of the integral of give
Z 0
Ixy = ρα β γ (αx0 )(βy 0 )dx0 dy 0 dz 0 .
2 2
(18)
V

Evaluation of the integral is simplified by adopting spherical coordinates

x0 = r cos θ sin φ, y 0 = r sin θ sin φ, z 0 = r cos φ. (19)

The integral now becomes

Z rZ π/2 Z π/2
2 2
Ixy = ρα β γ (r cos θ sin φ)(r sin θ sin φ)dφdθdr
0 0 0
ραβV
= . (20)
4
The limit of integration for θ and φ correspond to the octant of the ellipsoid. Integrals
for Ixz and Iyz can be similarly derived by permuting x, y, and z, as can the symmetry
conditions Ixy = Iyx , Ixz = Izx , and Izy = Iyz .

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