388
23 (2006) 388–398
Simulation and Statistical Analysis of Random Packings
of Ellipsoids
Alexander Bezrukov, Dietrich Stoyan*
(Received: 8 June 2005; accepted: 28 September 2006)
DOI: 10.1002/ppsc.200600974
Abstract
The paper describes an algorithm for the generation of
random packings of ellipsoids of revolution, which is a
natural generalization of an older algorithm for the case
of spherical particles and belongs to the class of collec-
tive rearrangement algorithms. It yields packings with a
broad spectrum of densities and geometrical properties,
aspect ratio which depend on and the various para-
Keywords: ellipsoids, random packing, simulation, statistical analysis
1 Introduction
Random systems of hard ellipsoids are fascinating
objects, which have the potential to play an important
role in many branches of physics and engineering. They
can be viewed as a first step away from systems of sphe-
rical particles towards more realistic non-spherical parti-
cles. Such systems have been simulated in various papers
[1–5] with different algorithms, but the case involving
ellipsoids plays a particular role as a simple and elegant
example for which important effects which do not play
any part in the packing of spheres have already been ob-
served. These effects include nonisotropic phases with
short-range positional and long-range orientational or-
der. Similarly, as in the case of spheres, there are a very
limited number of exact results concerning the structural
properties of hard ellipsoid systems [6], and most exist-
ing knowledge is obtained via simulation [7–19].
The present paper describes a method to obtain pack-
ings of ellipsoids, i.e., of systems of hard particles
* Dipl.-Math. A. Bezrukov, Prof. Dr. D. Stoyan (corresponding
author), Institut für Stochastik, TU Bergakademie Freiberg,
09596 Freiberg (Germany).
E-mail: stoyan@math.tu-freiberg.de
http://www.ppsc-journal.com
Part. Part. Syst. Charact.
meters controlling the motions of ellipsoids during the
simulation. The ellipsoid systems obtained are charac-
terized by second-order characteristics, namely pair cor-
relation and orientation correlation functions. Further-
more, the constructed packings are described in a phase
diagram taken from statistical physics.
positioned closely together and even in direct contact.
The algorithm is able to produce very dense packings
that consists of many particles, e.g., as many as 105 parti-
cles. Such large samples reveal structural properties that
small samples are not able to.
In a broad sense, two types of algorithms for the con-
struction of packing exist, the “sequential” or “sedimen-
tation” [20,21] and the “concurrent” or “collective rear-
rangement” approaches [19,22–28]. The former start
with a small fixed arrangement of particles, which then
grows by stepwise addition of further particles until a
large aggregate has been formed, often in a way that
resembles sedimentation of particles under gravity. By
contrast, the concurrent methods start with the entire
collection of particles, which are then rearranged and of-
ten also gradually expanded or diminished to obtain a
dense packing. Classical molecular dynamics can also be
interpreted as a concurrent method, where particle size
does not change. As such it has been successfully used
for simulating the random packing of spheres and ellip-
soids [29,30].
One of the collective rearrangement algorithms for the
packing of spheres is that of Lubachevsky and Stillinger
[19,22–24]. It starts with a random system of points,
which move randomly during the simulation in the box
and expand in size. This algorithm was recently success-
© 2006 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Part. Part. Syst. Charact. 23 (2006) 388–398
fully applied for the simulation of systems of hard ellip-
soids [19,31].
An older, opposite or dual, alternative is the “force-
biased” algorithm by Jodrey and Tory [25–27], by means
of which the first simulations of random dense packing
of identical spheres of volume fraction 0.64 were ob-
tained, and the quite similar algorithm of Clarke and
Wiley [28]. It begins with a random system of particles,
which may overlap. During the simulation the particles
gradually reduce in size (but never vanish) and move
about in space. These motions are geometrically de-
fined, organized to eliminate overlaps, and mimic
repulsions of elastic particles (hence the name force-
biased). While the description of the algorithm may sug-
gest that the simulation is rather static, the authors
observed that the pathways of the particles can be very
long and irregular, and hence, there may not be as large
a difference with molecular dynamics as expected from
the basic ideas of both approaches. By means of the
force-biased algorithm it was possible to simulate ran-
dom non-crystalline hard sphere systems with identical
diameters and packing densities up to 0.71 [27]. The idea
of the force-biased algorithm is very well suited for gen-
eralization to the cases of random sphere diameters and
non-spherical objects. In this paper it is used for the case
of identical ellipsoids of revolution, which are hence-
forth called spheroids. This case is particularly suitable
for a systematic statistical analysis of geometrical struc-
ture.
Similarly to many condensed matter simulation algo-
rithms, the force-biased algorithm does not directly and
precisely model some physical processes. It should only
be evaluated from the standpoint of its final results,
which are samples of random dense packing of particles
that behave as statistically homogeneous structures.
This paper has two objectives:
(i) to show that the idea of the force-biased algorithm
can be successfully applied for the simulation of a
broad spectrum of dense random packings of spher-
oids, and
(ii) to statistically explore the geometrical structure of a
series of such packings by using second-order char-
acteristics such as pair correlation functions.
Furthermore, the results are classified in terms of a
phase diagram which was developed for spheroid
systems in thermodynamical equilibrium.
It is also demonstrated that the force-biased algorithm
produces such a large variety of packings that the engi-
neer or physicist can hope to use it successfully to pro-
duce model ellipsoid systems with characteristics close
to those desired or empirically observed.
The paper is organized as follows. Section 2 presents
geometrical facts for spheroids and spheroid systems.
© 2006 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
389
Section 3 and the associated Appendix give some details
of the force-biased algorithm. The following sections
then present results of the simulations: Section 4 dis-
cusses isotropic packings, while Section 5 reports on
some interesting nonisotropic structures, which include
crystalline and nematic systems.
2 Geometric Concepts
The simulations are performed in a cubic box X, of side
length l, and volume V. Periodic boundaries and torus
metrics r are used, i.e., the contents of X are periodi-
cally replicated in all directions to fill Euclidean three-
dimensional space.
A spheroid has semi-axes a (in the direction of the axis
of rotation) and b. Spheres have an aspect ratio of
k ˆ a=b ˆ 1, which for prolate spheroids has a value of
k > 1 and for oblate spheroids has a value of k < 1.
In the simulations, the number of spheroids is N, which
is fixed during the whole simulation and is an input
parameter. Let the center positions of the N ellipsoids
be denoted by the set of vectors, r 1 ; . . . ; r N . The orienta-
tion of the i-th ellipsoid is described by the unit vector ui
in the direction of its rotation axis (given by a point on
the surface of the unit sphere). Thus the i-th spheroid is
determined by the pair, Xi ˆ …r i ; ui †. In the following,
the character Xi is also used for the spheroid considered
as a subset of 3D space.
The algorithm must contain information about the inter-
section of any two spheroids
Xi and Xj . This requires the
contact distance r Xi ; Xj , which is equal to the distance
of closest approach
of the spheroid centers, the value of
the distance r r i ; r j of centers r i and r j at which the
spheroids touch, given the direction of r i r j and ui and
uj . As is well known, the

problem of exact and fast deter-
mination of r Xi ; Xj is rather complicated and dis-
cussed in many papers, e.g., [32]. Because of these diffi-
culties, the distribution of the coordination number in
the spheroid packing is not discussed, and the spheroid
stability is not evaluated. A frequently used approxima-
tion is given by the formula of Berne and Pechukas [33],
for which upper and lower bounds

also exist [14].

A new explicit bound r ~ Xi ; Xj for r Xi ; Xj is given
here, which is true in the general case of biaxial ellip-
soids of different size. (The proof is not presented here
and can be obtained from the authors on request.) Any
ellipsoid X can be defined as the set of all points x with
…x r† A…x r† ≤ 1, where A is any symmetric positive
T
definite 3 × 3 matrix A. Then for two ellipsoids with
matrices Ai and Aj :


p

~ Xi ; X j ≤ 2 r X i ; X j
r X i ; Xj ≤ r …1†
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390 Part. Part. Syst. Charact. 23 (2006) 388–398

with (b) the condition gnom gact < e is satisfied for some po-

sitive e; or
~ X i ; Xj ˆ
r (c) a prescribed number of iteration steps have been
s performed.
2 p
Here, gact and gnom are the current values of the two

T


2 ≤ 2 r Xi ; Xj …2†
packing densities. If at the finish, (b) is not satisfied, the
r i r j Aij r i r j = r r i ; r j
sizes of the spheroids are reduced by the final factor l,
in order to avoid overlapping.
and Aij is the matrix given by: In each step of the algorithm the spheroids are shifted,
rotated and contracted. Firstly, all calculations are per-
  1
formed, and then the movement of all particles is under-
Aij ˆ Ai 1 ‡ Aj 1 : …3†
taken simultaneously. These operations are controlled
by functions Fs and Fc and non-negative scaling factors
The packing fraction g, plays an important role in the es ; er and ec .
algorithm. If the spheroids do not overlap, it is given by: In the formulas below the neighborhood Ni of spheroid
Xi , which is the set of all other spheroids Xj intersecting
4 Xi , plays an important role because the algorithm is
g ˆ N pab2 =V:
3 based on short-range interactions. But since it is difficult
to detect intersections in a fast manner, an enlarged
neighborhood is used (which is also denoted by Ni ),
It is possible to have overlaps in the algorithm and so
which consists of all Xj with
the “nominal” packing fraction gnom , and the “actual”
packing fraction gact , are used in parallel. They are


defined as: r ri; rj ~ Xi ; Xj < 0:
r

4
gnom ˆ N pab2 =V Each step of the algorithm consists of three kinds of
3
transformations for i ˆ 1; . . . ; N.
 The shifts are accomplished according to
and
X
rj ri
4 ri r i ‡ es Fs X i ; X j
…4†
gact ˆ l N pab2 =V;
3
j∈Ni
r ri; rj
3

where l… ≤ 1† is the step-dependent maximum contrac- while working with the shift function
tion factor such that there are no pair-wise intersections
of the N spheroids, i.e., if the semi-axes of all spheroids

2
2
F s Xi ; Xj ˆ r r i ; r j ~ Xi ; Xj :
r …5†
are multiplied by l then there is one touching pair of
spheroids and no overlapping of the others. It is clear
that gnom ≥ gact . At the beginning of the simulation, gnom A heuristic explanation of this formula comes from the
is large and gact is small, since there may then be a lot of theory of deformed elastic bodies, where, for a small
overlapping of spheroids. While running the algorithm, deformation, the reaction force is proportional to the
l decreases and may serve as an indicator of the pro- area of the contact spot. The force-biased algorithm is
gress of the rearrangement process. not very sensitive to the choice of shift function, and the
function used is only one possible option. Another pos-
sibility could be to adapt the Perram and Wertheim
3 The Main Step of the Algorithm routine [17,18].
 The rotations (which are optional) are accomplished
The algorithm starts with an initial configuration of N according to
spheroids with randomly chosen centers. This configura-
tion is the only point where randomness takes place; the ui n
algorithm as such is deterministic. The initial configura- !
tion is then iteratively transformed until a final packing er Fc …l† X


…1 er Fc …l†† ui ‡ sgn ui ; uj uj ; …6†
quality condition is satisfied. This may mean that either: card …Ni † j∈Ni
(a) gact exceeds a prescribed value of packing density;

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Part. Part. Syst. Charact. 23 (2006) 388–398
where n…x† ˆ jxxj ; h
;
i denotes the inner product, sgn …x†
is the sign of x and card … A† is the number of elements
of A; Fc …l† and is explained below. In order to avoid
division by zero, the parameter, er , has to be smaller
than 12.
 All spheroids are uniformly contracted with the scale
factor ec Fc …l†, where Fc …l† is some decreasing function
of the maximum contraction factor l. Here the follow-
ing simple form is used:
Fc …l† ˆ 1 l; …7†
which resembles earlier choices in the case of spherical
packing [26,27].
The Appendix discusses the choice of the algorithm
parameters. Note that the initial configuration is per-
haps the most important “parameter”.
Interestingly, the algorithm can also be described in
terms of increasing spheroids. Indeed, the reduced
spheroids that yield gact can also be considered. (These
are the original spheroids with the original r i and ui
values, but reduced in size by the factor l.)
At this point there is still one important technical point
to consider for the algorithm. If the number of spher-
oids, N, is large, most of time is spent on the neighbor
search. Equipartition of the box into cells and searching
only in those cells that can contain spheroids intersect-
ing a chosen one improves the performance of the algo-
rithm, if the cell size is properly chosen in the first place.
In general, experience shows that for moderate spheroid
elongations, the cell side length l, should be chosen such
that approximately l3 ˆ V=N.
4 Isotropic Packings
One begins with a series of isotropic packings, which can
be called “liquid”, since they are similar to randomly
dense packing of spheres. They were obtained by start-
ing from isotropic initial configurations (centers uni-
formly distributed in the box and orientations taken uni-
formly from the unit sphere) with rotations disabled by
setting er ˆ 0. This ensures that the orientations are
globally isotropic in the final packing, while it is possible
that the locations show some tendency to forming or-
dered structures. Both prolate and oblate spheroids are
considered, but the discussion begins with the oblate
case, which is found to be more interesting. The spatial
arrangement of the particles is quite different for both
cases. In the oblate case, the tendency of local parallelity
is stronger since close arrangement is only possible if
the particles are (nearly) parallel. This requirement is
not so strong in the prolate case. Samples with similar
© 2006 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
391
packing densities were selected for the oblate and pro-
late cases.
Figure 1 shows a packing of 4000 oblate spheroids of as-
pect ratio 1:2, and of packing density 0.55. It can be seen
that there is some local order, and that particles closer
together tend to be parallel. Figure 2a shows the corre-
sponding pair correlation function (PCF) and in
Figure 2b, the orientation correlation function (OCF) is
presented. These functions indicate the existing short
range order. An interesting feature is the broad first
peak of the PCF. The OCF shows that in the packing de-
picted in Figure 1 there is orientation correlation only
up to distances of r≈2:5. (All lengths are given in units of
the smaller spheroid diameter.) At r≈2, there is a mini-
mum in this OCF, which is a bit smoothed by the statisti-
cal method used. While it may be deeper it is of course
very narrow. Figure 2 also shows PCF's and OCF's for
other packing of spheroids of different aspect ratios.
Fig. 1: A packing with N ˆ 4000 oblate spheroids of aspect ratio
1:2 and packing density g ˆ 0:55.
The PCF g…r† is defined as usual; it is the same as that
function sometimes called the “radial distribution func-
tion” [34]. The OCF o…r† differs from the direct and
total correlation functions [35]. It is the mean of the an-
gle between the orientation vectors ui and uj of two
spheroids of center distance r. This is a generalization of
the definition in the planar case in [36], where it was de-
noted by kd …r†. The function is normalized so that
o…r† ≡ 1 in the case of spatial independence of orienta-
tions. Values smaller than 1 indicate a tendency for par-
allelity and larger values indicate perpendicularity. For
isotropic packing, limr→∞ o…r† ˆ 1 applies. Both functions
were estimated by the methods described for the planar
case in [36], p. 284 and 291. The large numbers of spher-
oids in the samples ensure that statistical errors do not
play a role.
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392 Part. Part. Syst. Charact. 23 (2006) 388–398

(a) cated nature than in the oblate case. Figure 4a shows the
corresponding PCF and the OCF is given in Figure 4b.
1.5
These functions indicate the existing short range order,
but differ from their oblate counterparts shown in Fig-
1 ure 2. The PCF indicates only little positional order; it
PCF

resembles that of a Poisson point process. Also the OCF

indicates only little order; there is orientation correla-
0.5 tion only up to a distance of r≈2, i.e., spheroids closer
together have some weak tendency towards parallelity.
Figure 4 also shows correlation functions for other pack-
ings of several aspect ratios k.
2 3 4 5 6
r

(b) (a) 1.5

1
OCF

PCF
0.5
0.5

2 3 4 1 2 3
r r

Fig. 2: Correlation functions of three packings of oblate spheroids (b)

of packing densities g ˆ 0:55 (aspect ratio 1:2, Figure 1, –),
g ˆ 0:45 (aspect ratio 1:3, – -) and g ˆ 0:37 (aspect ratio 1:4, -.-), 1
(a) PCF’s, (b) OCF’s.
OCF

Figure 3 shows a packing of 4000 prolate spheroids of as- 0.75

pect ratio 3:1 and packing density 0.43. There is also
some local order, but the packing is of a more compli-

0.5
1 2 3 4 5 6 7 8
r

Fig. 4: Correlation functions of three packings of prolate spheroids

of packing densities g ˆ 0:55 (aspect ratio 2:1, –), g ˆ 0:43 (aspect
ratio 3:1, Figure 3, – -) and g ˆ 0:34 (aspect ratio 4:1, -.-), (a)
PCF’s, (b) OCF’s.

5 Nonisotropic Packing

There are two means towards nonisotropic packing in

Fig. 3: A packing of N ˆ 4000 prolate spheroids of aspect ratio 3:1
and final packing density g ˆ 0:43.
the force-biased algorithm. The first starts with an orien-
tational nonisotropic system of spheroids and forbids
rotation, such that a given anisotropy is retained. The
other, perhaps more interesting one, permits rotation
and the starting configuration may be either isotropic or
nonisotropic. Here, the simulation process itself leads to
the anisotropy.

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Part. Part. Syst. Charact. 23 (2006) 388–398
Figure 5 shows two structures which were obtained in
the latter manner, which offer the possibility of con-
structing a wide range of different packing up to the
crystalline configurations shown. The systems of Figure 5
are strongly nonisotropic with nearly perfect alignment
of particles, and can perhaps be classified as “crystal-
line”. Here, a deeper statistical analysis is perhaps not as
interesting. It is easy to obtain such packing. Due to
their stability, these are typical results if starting from an
isotropic initial configuration and permitting rotations
in the manner described in Section 3. It was observed
that during the simulation process, small cores of paral-
lel spheroids formed and quickly grew, until the entire
box was filled with spheroids which were almost paral-
lel.
A more difficult nonisotropic packing is shown in
Figure 6, which was obtained starting from an anisotro-
pic initial configuration (S2 ˆ 0:25) and allowing rota-
tions (er ˆ 0:0078125). Here S2 is the first of the (even)
Legendre expansion coefficients S2k ; k ˆ 1; 2; . . . ;, of the
one-particle orientation distribution function [10,37].
These coefficients are important quantitative measures
of orientational order. While at first glance, the packing
of Figure 6 may look isotropic, it is really nonisotropic.
The nematic order parameter S2 ˆ 0:30 indicates a small
increase of anisotropy during the simulation with re-
spect to the initial packing; and it is S4 ˆ 0:136.
Although it is not quite correct to apply summary statis-
tics designed for the isotropic case to nonisotropic struc-
tures, correlation functions were determined for the
packing in Figures 5 and 6, and are shown in Figure 7.
(a)
Fig. 5: Two crystalline packings: (a) A crystalline packing of 1000 oblate spheroids of
aspect ratio 1:2 and packing density g ˆ 0:69; (b) a smectic-crystalline packing of
4000 prolate spheroids of aspect ratio 4:1 and packing density g ˆ 0:53.
© 2006 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
393
Fig. 6: A nematic packing of N ˆ 104 prolate spheroids of aspect
ratio 5:1 and packing density 0.14. The direction of this nonisotro-
pic packing is parallel to the container edge pointing to north-east.
The normal (three-dimensional) PCF's indicate the dif-
ferent types of positional order in the packing, but the
difference between the two order types in Figure 5 is
still clearly shown by the PCF's corresponding to the
two-dimensional patterns of spheroid centers orthogon-
ally projected on planes perpendicular to the main or-
ientation direction. The OCF for the packing in Figure 6
shows two types of orientational correlations. Firstly,
there is some short-range order (local parallelity) up
to distances of r≈4 shown by the small values of o…r†,
and then there is global anisotropy indicated by the
asymptotic behavior of o…r† for large r:
Also, for r much larger than shown in
the figure, o…r† remains smaller than 1.
Figure 8 shows the dependence between
S2 and S4 for all simulated nonisotropic
packing. A comparison with Figure 2.4
in [38] shows a good agreement with ex-
isting theories and experimental data.
In order to demonstrate what is possible
in larger scales, Figure 9 shows a packing
of 105 oblate spheroids of aspect ratio
1:2. The packing fraction is 0.54. This
packing is not globally isotropic as ex-
pressed by the order tensor spectrum
f 0:21; 0:01; 0:20g, and there are heavy
local anisotropies. This packing was also
produced with rotations enabled. Fig-
ure 10 shows the corresponding correla-
tion functions. The PCF looks comple-
(b) tely different to that of a random dense
packing of hard spheres, since it has a
soft first peak and a large shoulder just
before it at r≈1.1, which points to a local
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394 Part. Part. Syst. Charact. 23 (2006) 388–398

1
(a)
3
0.8

2
0.6
PCF

1 0.4

S4
0.2

1 2 3 4
r 0

(b)
-0.2
2

-0.4
PCF

0 0.2 0.4 0.6 0.8 1

S2
1
Fig. 8: Plot of the …S2 ; S4 † dependence for a series of nonisotropic
packings. The values are close to those expected in the Maier-
Saupe (–) theory [38]. The author’s packings are represented by 
and the experimental data [38] by D.

1 2 3
r

(c)
1
PCF, OCF

0.5

1 2 3 4 5
r

Fig. 7: Correlation functions of the packings in Figures 5 and 6. (a)

PCF’s for the crystalline packing of Figure 5a, 3D (–) and 2D pro-
jection (- -), (b) PCF’s for the smectic-crystalline packing of Fig-
ure 5b, 3D (–) and 2D projection (- -), (c) PCF (–) and OCF (- -)
of the nematic packing of Figure 6. The OCF has a limit of around
0.92 for large r showing the nonisotropy of the packing.
fcc structure. However, at distances of r≈5 the positional
short range order already vanishes. In contrast, the or-
ientation order goes further, and as shown in Figure 7c,
for large r, o…r† tends to a value smaller than 1, showing
the anisotropy of the packing. The minimum at r ˆ 2,
which is related to nearly parallel particles is very inter-
esting. It is worth noting that with the same algorithm
parameters in smaller packings (e.g., N ˆ 1000 or 4000),
Fig. 9: A packing of N ˆ 105 oblate spheroids of aspect ratio 2:1
and final packing density of g ˆ 0:54.
structures were observed which look like diminished
substructures of Figure 9.
6 Discussion and Conclusions
The force-biased algorithm applied to spheroids yields a
broad spectrum of random dense packings of spheroids,
with different aspect ratios, anisotropy parameters and,
sometimes, large packing densities. Until now it has not

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Part. Part. Syst. Charact. 23 (2006) 388–398 395

0.74
3 (a)

2.5
S S
0.6
2 P
N N
PCF

1.5
0.45
1
η
0.5
0.3 I
0 1 2 3 4 5
r

1 0.15
(b)
0.8
0
1 1 1 1 1 4 1 5 4 2 3 4 5 8 ∞
0
κ
4 3 2 5 4
0.6 0.25 8 5 3
OCF

0.2

0.4 0.15 Fig. 11: Approx. 700 simulated packings as points …k; g† in a phase
0.1
diagram, which is a slight modification of that in [8].  and black
0.2 D: maximum isotropic and nematic packing densities for fixed k;
0.05
(}) and (䊐): simulations [40] and predictions [42].
0
1 1.5 2 2.5 3 I = isotropic, N = nematic, P = plastic, and S = solid. The border-
0 5 10 15 20 25 30 lines are explained in the text.
r

Fig. 10: Correlation functions for the packing in Figure 9: a) PCF, isotropic and nematic regions were approximated by
b) OCF. straight lines connecting simulation data and values [39]
for zero-volume platelets (for k→0), and predictions
from the Onsager theory (for k→∞). For the case of
been possible to obtain packings as dense as that re-
large k’s more recent results [40] yield the right hand I-
ported in [19], but it is now believed that clever choice
N borderline, …}† [14]. Although there are reasons that
of the algorithm parameters can also yield such pack-
the phase diagram is not symmetric with respect to the
ings. Perhaps a more appropriate organization of the ro-
inversion k $ 1=k [7], many Monte Carlo simulations
tational motions may lead to higher densities.
and a type of density functional theory [41] have sup-
In general, rotations play an important role in the force-
ported the idea of its symmetry, which is used here to
biased algorithm. In many cases if rotations are per-
obtain the left I-N borderline by inversion. The current
mitted, the particle systems tend to be nonisotropic,
simulation results are not in agreement with the P-S bor-
often with clearly oriented packing, and the occurrence
derline [6], which is shown in Figure 14 as two broken
of which can be explained by the stability of such pack-
lines. Tentatively, two new solid lines have been in-
ing.
serted. For reference purposes, predictions from the
The authors observed smooth variations of the pair cor-
model coupling theory are also inserted (䊐) [42].
relation function and orientation correlation function in
The phase diagram may show that the force-biased algo-
dependence on the parameters of the algorithm.
rithm is well able to produce packings with geometrical
In order to test the results of the simulations, the total of
properties similar to the spheroid systems of statistical
826 simulated packings are shown in Figure 11 as points
physics, which are called fluid isotropic, plastic, nematic,
…k; g† in a phase diagram for spheroid systems in statisti-
crystalline, and crystalline smectic.
cal equilibrium, with the understanding that the pack-
ings are not exactly such processes. The horizontal axis
is scaled as …k2 1†=…k2 ‡ 1†. For each k ˆ a=b, the max- 7 Nomenclature
imum isotropic (nematic) packing density is depicted as
a filled circle (triangle). The phase diagram is a slightly a semi-axis length in the direction of rotation axis
modified version of that presented in [6], which is based b other semi-axis length
on Frenkel et al. [7,8]. When the original diagram was Fc contraction function
published, simulation data for large values of jlogkj were Fs shift function
not yet known, and therefore, the curves demarcating Fr rotation function

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396
g(r) pair correlation function
l side length of simulation box
N number of spheroids
Ni neighborhood of ith spheroid
o…r† orientation correlation function
ri center of ith spheroid
S2 ; S4 Legendre expansion coefficients
ui unit vector of rotation axis of ith spheroid
V volume of simulation box
Xi ith spheroid
e small positive number
ec contraction scaling factor
er rotation scaling factor
es shift scaling factor
g packing fraction
gact actual packing fraction
gnom nominal packing fraction
k aspect ratio, ˆ a=b
l
maximum contraction factor
r r i ; r j distance between r i and r j
r contact distance
~
r boundary for r
8 Acknowledgements
The authors thank Friederike Schmid for inspiring dis-
cussions about systems of hard ellipsoids. Ulf von
Rauchhaupt provided important information about el-
lipsoid packing. A. B. thanks his wife Julia Bezrukova,
without whose immense and selfless patience and great
help, this paper probably would have never been com-
piled.
9 Appendix: Choosing the Parameters of the
Algorithm
A very important input of the algorithm is the initial
configuration. It is quite natural to start with a distribu-
tion of particle centers, which is translation invariant in
the sense of the periodic boundary conditions. Thus, the
centers of the N spheroids are chosen uniformly random
in X. Given the size of the box, the spheroid size (i.e., a
and b) for a fixed aspect ratio k ˆ a=b), is used as a con-
trol parameter. For practical purposes, size is expressed
implicitly by the nominal packing fraction gnom;0 , of the
initial configuration. There is the tendency that in some
ranges, higher values of gnom;0 lead to higher values of
the final packing, where higher should not be too large.
Values of gnom;0 which are 1.25 times larger than the
desired packing densities are usually a good choice.
The algorithm parameters Fs ; Fr and Fc and es ; er and ec
have to be chosen so that the number and total volume
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Part. Part. Syst. Charact. 23 (2006) 388–398
of overlaps decreases in a suitable manner. A clever
choice of these, especially of the functions, is a non-tri-
vial creative task. The following reports on the authors’
experience for the case where the algorithm is stopped
by criterion (2).
The shift parameter es , has great influence on the pack-
ing density. If it is small, the process of shifting may be
slow in comparison to particle contraction, and conse-
quently the final packing density g ˆ gfin, is only small.
With increasing es , the packing density increases, but for
large es, the algorithm spends too long in chaotic particle
motion, and the final packing density which is achiev-
able is again reduced. Therefore, there is some optimum
value for es . It is found that (for otherwise fixed para-
meters) there are, in general, two values of es that yield
local maxima of gfin, the higher being for the larger value
of es. There is packing of the same gfin for different
values of es and the packing for the larger es is more spa-
tially variable.
The choice of the contraction parameter ec , is somewhat
related to that of Fs. Contractions which are too weak
lead to deadlocked motion of spheroids, while contrac-
tions which are too strong lead to a considerable loss of
density.
Rotations also play a very important role. If the values
chosen are too strong, the result may be a loss of direc-
tional and eventually spatial randomness. Indeed, rota-
tions typically increase the degree of parallelity locally
and render a given configuration more and more paral-
lel, because parallel structures are rather stable. Firstly,
it was observed that under such conditions, subregions
of similarly oriented spheroids appeared, which were
then united in a stepwise manner, to form only one uni-
formly oriented complex. A safe route to isotropic sam-
ples is to start with an isotropic starting configuration
and to avoid rotations …er ˆ 0†.
It is also interesting to observe the motions of the parti-
cles. This is by no means just so that they move only a lit-
tle and remain close to their starting positions. In con-
trast, the particles move randomly through the torus,
with some similarity to molecular dynamical simula-
tions, and with individual independence at the begin-
ning, but collective behavior in the end. The mean
length of the paths may be much longer than the edge
length of the simulation box. Of course, the last steps
(their number can be rather large) only slightly change
the configuration.
The algorithm parameters must be chosen in accordance
with each other. This effect is new in comparison to
spherical packing [27], which in the force-biased algo-
rithm is controlled only by the two parameters es and ec ,
while good choices are known for the “potential” func-
tions Fs and Fc .
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Part. Part. Syst. Charact. 23 (2006) 388–398
All of this makes the choice of the parameters difficult,
and experimentation is often necessary.
But it is already
known from experience that Fs Xi ; Xj ≡ 1 and the sim-
ple Fc …l† ≡ 1 can yield reasonable results for values of e
which are not too large.
In order to illustrate the general course of the simula-
tion in the force-biased algorithm, Figure A1 shows the
behavior of gnom and gact for two different small spheroid
systems with 1000 spheroids in the unit cube. In both
cases, the starting value of gnom is 0.8, the contraction
function is Fc …l† ≡ 1 with ec ˆ 0:2; Fs chosen as (5), and
there are no rotations. Case (a) is isotropic, while case
(b) is totally parallel, since in the corresponding config-
uration all spheroids have the same orientation, and
rotations are impossible. The choice of the contraction
function means that gnom decreases exponentially. Dif-
ferent values of es lead to a different behavior of gact and
different values of gfin. The small value of 0.02 leads to a
very slow convergence towards gnom (in particular to-
wards the end), and hence, creates packings which are
not so dense as those for es ˆ 2 or 4. For es ˆ 4, there is
(a)
number of simulation steps
(b)
number of simulation steps
Fig. A1: Course of the simulation for two models: isotropic (a) and
parallel (b) configurations of identical prolate spheroids of aspect
ratio 2:1. The number of iteration steps is shown at the abcissa.
The decreasing solid curve shows gnom, while the other curves
depict gact for values of 0.02 (black), 2 (grey) and 4 (light grey).
© 2006 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
397
disorder and heavy fluctuations at the beginning, but a
high value of gfin is obtained. Obviously, es ˆ 2 is a good
choice for this case.
The curves of Figure A1 show a behavior which is often
observed. There are two main regimes: The second deri-
vative of (a smoothed trend of) gact as a function of com-
puting time can be positive or negative. For the positive
case, the simulation proceeds quickly and discontinu-
ously in large steps until the end. In contrast, for the
negative case, it proceeds slowly and continuously in
small steps. In the example of Figure A1, the negative
case leads to smaller volume fractions.
The computations were carried out on a computer
equipped with a single AuthenticAMD 2000MHz CPU
and memory of 512 MB (only a few MB used). The com-
puting time was 2.3 h (59428 iterations) for Figure 1,
0.7 h (79231) for Figure 5a, 2.4 h (6266) for Figure 5b
and 11.7 h (7042) for Figure 9.
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