Chemical and Petroleum Engineering, Vol. 50, Nos. 3–4, July, 2014 (Russian Original Nos.

3–4, March–April, 2014)

COMPUTERIZING CALCULATIONS AND DESIGNING

EVALUATION OF THE DISCRETE ELEMENT

METHOD FOR PREDICTING THE BEHAVIOR
OF GRANULAR MEDIA USING PETROLEUM
COKE AS AN EXAMPLE

A. Ya. Karvatskii and T. V. Lazarev

The measurement of the angle of repose of petroleum coke with granulometric composition 1–3 mm is
considered and a technique is proposed. The data obtained are used to validate a numerical method of
modeling the behavior of granular material by means of the discrete element method. A series of numerical
experiments with the use of a system of spherical particles with different and equivalent diameters is
carried out. The response of the system to variations in the effective coefficients of sliding and rolling
friction between the particles is analyzed. The values of these coefficients at which the calculated angle of
repose corresponds to the experimentally measured value are determined.
Keywords: petroleum coke, granular media, angle of repose, modeling of physical processes, discrete
element method, LIGGGHTS.

Granular media are used in the chemical, metallurgical, oil-refining, and other branches of industry. Petroleum coke
is an important component of electrode and metallurgical products. A variety of bins, transporters, mixers, classifiers, mills,
etc., are used to obtain and process granular materials. In these aggregates, the granular media is in a static or in a dynamic
state. Moreover, granular materials are subjected to different types of treatment, for example, at high temperatures (heating
by means of electrical energy or the heat of combustion of fuel).
There are a number of different mathematical formulations for use in modeling the behavior of granular materials.
In particular, the discrete description of the movement of each individual particle on the basis of its interaction with adjacent
particles is one of the formulations closest to the representations of the mechanics of a granular medium. Such an approach
is extremely effective at the contemporary level of computational techniques and in view of the capabilities of parallel com-
putations. The method has been termed the method of molecular dynamics or discrete element method [1].
The discrete element method is based on the balance of the mechanical motion of a particle of a granular material [2]:

⎧ k
⎪ m dv i = m b +
⎪ i dt i ∑ Fij ;
⎪ j =1
⎨ k
(1)
⎪ dω
⎪Ii
⎪ dt
i
= ∑ ( Tij + M ij ),
⎩ j = 1

where mi is the mass of a particle; i, index of particle with respect to which the system of equations (1) is considered; vi, lin-

National Technical University of Ukraine – Kiev Polytechnic Institute (NTUU KPI), Ukraine; e-mail: anton@rst.kiev.ru. Translated from
Khimicheskoe i Neftegazovoe Mashinostroenie, No. 3, pp. 32–36, March, 2014.

186 0009-2355/14/0304-0186 ©2014 Springer Science+Business Media New York

 Fig. 1. Two contacting spherical particles i and j.

ear velocity vector of center of mass; Ii, moment of inertia; ωi, angular velocity vector; b, mass force vector; Fij, external
force acting on particle i through contact with particle j; j, index of particle found in contact with particle i; k, number of par-
ticles in contact with particle i; Tij, external torque associated with contact interaction of particles i and j; and Mij, moment
of rolling resistance.
The discrete element method uses an assumption according to which each particle is a sphere of radius Ri. The inter-
action between particles i and j is represented schematically in Fig. 1, where vi and vj are the velocity vectors of the centers
of mass of the particles; ωi and ωj, the angular velocity vectors; ri and rj, radius vectors; and n, vector of normal along line
connecting the centers of particles i and j.
Different formulations are used to describe the contact interaction between particles in the discrete element method.
The Hertz–Mindlin model [3], in which it is assumed that the particles are not deformed when they come into contact, but
overlap by a quantity ξ, forming a contact spot, is the model that is used the most often. The total force of interaction between
two particles consists of a normal and a tangential component Fn,ij and Ft,ij [1–6]:

Fn ,ij = kn ξn n − γ n v n ; (2)

Ft ,ij = − min {kt ξt t − γ t v t ; μ s Fn }, (3)

where kn = (4/3) E * R *ξn is the elasticity coefficient in contact interaction;

2
1 1 − ν2i 1 − ν j
= + ,
E* Ei Ej

effective modulus of elasticity; Ei and Ej, modulus of elasticity in uniaxial tension/compression; vi and vj, Poisson coefficient;
1/R* = 1/Ri + 1/Rj, reduced radius of particles; ξn = Ri + Rj – 〈rj – ri, n〉, relative normal overlapping of particles in contact
interaction;
γ n = −2 5 / 3β E * m * 4 R *ξn ≥ 0,

damping factor in normal direction to contact;

β = ln eij / ln 2 eij + π 2 ,

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dimensionless damping factor; eij, coefficient of restitution between material of particles i and j; 1/m* = 1/mi +1/mj, reduced
mass; vij = vi – vj + (Riωi + Rjωj) × n, relative velocity at point of contact of particles; vn = 〈vij, n〉n, normal component of vij;
vt = 〈n × vij〉 × n, tangential component of vij; μs, sliding friction coefficient;
t
ξt = ∫ (n × vij ) × n dt,
t0

relative tangential overlapping of particles, which commences at time t0 and lasts until a given time t; t = vt /⏐vt⏐, unit tan-
gential vector;
kt = 8G* R *ξn ,

displacement coefficient in contact interaction;

1 2(2 + νi )(1 − νi ) 2(2 + ν j )(1 − ν j )

= + ,
G* Ei Ej

effective shear modulus; and

γ t = −4 5 / 3β G* m * 4 R *ξn ≥ 0,

damping factor in tangential direction to contact.

The torque acting on a particle is created by the tangential force Ft,ij and is determined by the expression

Tij = ( Ri n) × Ft ,ij . (4)

A moment of rolling resistance Mij [4, 5] also arises in the course of the relative motion of the particles:

ωi
M ij = −μr kn ξn R * , (5)
ωi

where μr is the rolling friction resistance.

To make system of equations (1) unique, we adopt the coordinates of all the particles of the system and their ini-
tial velocities as the initial conditions and the interaction with the boundaries of the computational domain as the boundary
conditions.
Computing the forces of interaction in (2)–(5) and integrating system of equations (1) with respect to time, we find
the velocities and displacements of each particle of the system [2].
Experimental Investigation
The evolution of the angle of repose (AR) is one of the distinctive characteristics of granular material. The quantity
is defined as the angle between the free surface and the horizontal plane of a mound of granular material. The angle of repose
is used as the simplest parameter that characterizes the behavior of powders and granular materials and the one that is the
most convenient for measurement. The magnitude of the angle of repose depends on many factors, such as the friction force
that arises in the relative movement of the particles of material; the cohesive force between the particles; the dimensions and
form of the particles; the granulometric composition; the surface on which the mound is formed, and others.
The evolution of the angle of repose for its subsequent measurement may be traced by a number of different meth-
ods [7]. The methods that are used the most often involve pouring material from a funnel onto a horizontal surface or onto a
cylindrical base; emptying a rectangular container with flat bottom; sliding the granules along an inclined surface; and trans-
ferring granular material in a horizontal rotating drum. Measurements of the angle of repose often give different results, hence
it is recommended that a description of the method of measurement should be given along with the obtained data.

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 Fig. 2. Scheme for measurements of the angle of repose.

Fig. 3. Image processing algorithm.

Method of measurement of the angle of repose assuming an irregular conical form of the mound of material [8].
A hollow cylinder is placed on a round base, where the inner diameter of the cylinder and the diameter of the base are equal.
The cylinder filled with the material is lifted at a constant rate of 5 mm/sec and the particles form a mound on the round base;
the mound is photographed from eight sides with the base rotated by 22.5°. It becomes possible to take into account the com-
plex nonconical form of the mound of material in such an approach. The obtained photographs are processed by means of
specialized software packages and the planar projection of the geometric form of the mound determined. The result of mea-
surements of the angle of repose is an angle at the base of an isosceles triangle the area of which is equivalent to the area of
the projection of the mound of granular material.
A series of field measurements of the angle of repose was performed in order to certify the discrete element method.
Petroleum coke with true density 2120 kg/m3 and granulometric composition 1–13 mm was used as the granular material.
The scheme of the experiments is presented in Fig. 2.

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 Fig. 4. Results of processing the digital images.

TABLE 1

Parameter Value

True density, kg/m3 2120

Effective modulus of elasticity in uniaxial tension/compression, MPa 5.0·106
Effective Poisson coefficient 0.3
Coefficient of restitution (recovery following interaction) 0.1
Diameter of particles, mm 1–13
Number of particles 262,560

A hollow cylinder with diameter 100 mm and height 100 mm filled with granular material was placed on a fixed
round plate of diameter 120 mm. The cylinder was then raised suddenly and the material freely scattered, forming a mound;
photographing accompanied by processing of the photographs on a computer was performed. A schematic algorithm for pro-
cessing the images in order to determine the coordinates of the free boundary between the granular medium and the air is pre-
sented in Fig. 3.
The digital photographs were reduced to a single scale and a single coordinate system together with transformation
into a black-white binary image. Using algorithms for processing digital graphics, the points of contact of the white and black
regions, which were adopted as the coke/air boundary, were determined. The angle of repose was defined as the arctangent
of the coefficient of the independent variable of the linear regression equation using the data of the digital photographs.
The results of processing the digital images are presented in Fig. 4.
Calculations of the angle of repose from a series of field measurements showed that the value of the angle of repose
for petroleum coke of fractional composition 1–13 mm in a measurement by means of the method that has been described
here amounts to (38.9 ± 1.9)°.
Numerical Analysis Using the Discrete Element Method
The free open program code LIGGGHTS [9] was used to model the process of evolution of a mound of granular mate-
rial. The scheme of the numerical experiments is analogous to a field experiment. The initial conditions are that the granules are
packed under the effect of gravitational forces in a volume bounded by a cylindrical wall of diameter 100 mm and from below
by a horizontal round plate of diameter 120 mm. The physical properties of the computed material are presented in Table 1.
At the start of the experiment the velocity of the system is zero. Free movement of the particles began after the cylin-
drical wall had been removed. In the course of the movement of the particles, a mound of granular material with angle of
repose was formed (Fig. 5). The information obtained was processed with the use of an algorithm (cf. Fig. 2).

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 Fig. 5. Stages in modeling of the evolution of a mound of granular material by means of the discrete element method.

TABLE 2

µs µr Angle of repose, deg Height of mound, m Number of particles in mound

0.3 0.3 27.04 0.031 57,742

0.4 0.4 35.14 0.037 71,908
0.5 0.5 36.60 0.042 81,566
0.6 0.6 37.95 0.046 88,860
0.7 0.7 46.06 0.047 96,301
0.8 0.8 45.39 0.050 101,885

Fig. 6. Computed values of the angle of repose for different values of μs and μr.

A numerical analysis showed that the angle of repose calculated by the discrete element method is substantially
influenced by the effective values of the sliding friction coefficient μs and the rolling friction coefficient μr. Results of the
numerical experiments for different values of μs and μr are presented in Table 2.
The number of particles in the computed system is bounded only by the available computational resources. Thus, numer-
ical modeling of the movement of 262,560 particles in the course of 2 sec (step of integration with respect to time 10–6 sec) on a
user computer (Intel Core i5-760, 4 kernel, 3.6 GHz) takes on the order of 19–20 h of computing time. Consequently, it is
difficult to carry out a numerical analysis of the dynamics of granular materials on an industrial scale.
One method of simplifying the problem is to replace the physical granulometric composition of granular material
by a similar composition with less scatter of the dimensions of the particles or with particles of equivalent diameter. A series

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 Fig. 7. Mound of material on round base obtained: a) experimentally; b) by the discrete element method,
diameter of particles 1–13 mm, μs = 0.6, μr = 0.6; c) discrete element method, equivalent diameter of
particles 4 mm, μs = 0.6, μr = 0.3.

of numerical experiments to study the evolution of the angle of repose by a system of 12315 particles with equivalent diam-
eter 4 mm with different values of μs and μr (from 0.1 to 1.0) was carried out. The length of each experiment was reduced to
0.8–0.9 h. The results of the numerical analysis are presented in Fig. 6.
Calculations showed that the use of the effective values of the coefficients of sliding and rolling friction make it pos-
sible to use the angle of repose for different materials with different granulometric compositions and different shapes of the
granules. At high values of the coefficients μs and μr, an angle of repose typical of powder or moist materials is created.
Conclusions. The angle of repose is one of the characteristic properties of granular media and may be used as a
parameter for validation of the numerical discrete element method in modeling the behavior of granular material. The results
of numerical experiments with the use of the free open code LIGGGHTS showed that in a system consisting of particles of
spherical form with diameter 1–13 mm an angle of repose is created that corresponds closest to that experimentally measured
for petroleum coke (Fig. 7a) at values of the effective coefficients of sliding and rolling friction μs = 0.6 and μr = 0.6
(cf. Fig. 7b). A numerical analysis of a system consisting of equivalent spheres of diameter 4 mm demonstrated a trend in the
behavior of the system of particles as a function of the values of the coefficients μs and μr; at values of μs = 0.6 and μr = 0.3
(cf. Fig. 7c), the computed angle of repose corresponds to the experimentally measured value.
A comparison of the data of the numerical analysis with the experimental data confirms the discrete element method
may be used to solve problems associated with the behavior of granular media.

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