Calibrating DEM Models

for Powder Simulation

Challenges, Advances & Guidelines
CONTENTS

1. Background ...................................................................................................................... 3

2. Challenges in powder calibration ...................................................................................... 3

3. Calibration procedure ....................................................................................................... 4

4. Factors affecting powder behavior in calibration ............................................................... 5

4.1 Particle size and shape ....................................................................................... 5

4.2 Friction coefficients ............................................................................................. 6

4.3 Shear Modulus and timestep .............................................................................. 7

5. Basic scaling up rules....................................................................................................... 8

5.1 Edinburgh Elasto-Plastic Adhesion model ................................................... 9

5.2 JKR cohesion contact model ..................................................................... 10

6. Guide for representative calibration tests ....................................................................... 10

6.1 Bulk Density .................................................................................................. 10

6.2 Static Angle of Repose .................................................................................. 11

6.3 Dynamic Angle of Repose ............................................................................. 12

6.4 FT4 Freeman Rheometer .............................................................................. 14

6.5 Tapped bulk density test ............................................................................... 15

6.6 Untapped bulk density test ............................................................................ 17

6.7 Uniaxial Unconfined Test .............................................................................. 17

6.8 Ring Shear cell test ....................................................................................... 19

7. Requirements and Future Developments ....................................................................... 20

Appendix I: Suggested Calibration tests per application ..................................................... 22

Appendix II: Most influential DEM parameters per calibration test ...................................... 23

Version 2.1 (updated January 2019)

Calibrating DEM Models for Powder Simulation: challenges, advances and guidelines 2
1. Background
Powders are at the core of numerous applications in the pharmaceutical, additive manufacturing,
chemicals and other process manufacturing industries. The Discrete Element Method (DEM)
has proven to be a great predictive tool for simulating processes in these powder handling
industries. One important aspect in powder simulations is the formation of suitable virtual
materials that reflect a realistic performance. This can be achieved by calibrating the input
parameters and it is an important step towards accurate DEM simulations. However, it is also a
genuine barrier for DEM applications.

At EDEM we are keen to support our customers and bring together the experience and know-
how on powder calibration techniques for various powder applications. This document aims to
discuss the latest challenges and advances in powders as well as providing guidelines for
calibration. Future user meetings and research advances will be used as source of information
to update this document.

Due to the complex nature of powders several topics are considered crucial when calibrating.
Some of the common topics asked include:

 Challenges & calibration methodology

 Criteria for designing suitable calibration tests
 Factors affecting calibration
 Scaling-up methodology and applied rules
 Suggested calibration tests per application
 Future developments

The following sections will discuss some of these areas in more detail.

2. Challenges in powder calibration

Powder is a highly sensitive material and usually requires a number of individual calibration tests
in order to provide accurate virtual models. Therefore, there is no one test that will determine all
DEM parameters rather than several independent ones. DEM users have reported that for
accurate representation of the real material, nearly all DEM input parameters require an
independent test. Some of the challenges that DEM users are currently facing include the
identification of suitable experimental tests and the setup and analysis of numerous DEM
simulations.

Specifically, the first step towards a meaningful calibration process is to identify the critical
mechanisms that occur in the real applications and then design simple experimental tests that
will be able to capture these mechanisms. To achieve this, the flow conditions and stress state

Calibrating DEM Models for Powder Simulation: challenges, advances and guidelines 3
of the powder should be comparable between the smaller-scale measurement test and the real
process.

The basic criteria that need to be considered for designing suitable calibration tests follow what
we will refer to as the SANFE rule and include the following:

 Small material quantities used in the laboratory-scale measurement tests

 Adequate representation of bulk powder behavior
 Non-destructive tests
 Fast reproducible procedure
 Easy data interpretation

3. Calibration procedure
The calibration procedure is designed to work with several DEM models and response values
simultaneously and needs to follow a certain logic:
1. Simple experimental test needs to be performed replicating the conditions of the real
applications (e.g material is being transported with 10m/sec velocity. Suitable calibration
test could be the static angle of repose test where the material is generated with 10m/sec
velocity – Appendix I).
2. Starter DEM material parameters for calibration are either measured or taken from
literature. Very often, only ranges of parameters are available, due to the discrepancies in
the measurement data. Inputs such as Shear Modulus and particle size are typically set
prior to any calibration runs and are set based on predicted simulation run times.
3. Model particle shape and size. In principle, non-spherical shapes provide improved realism
of material flow due to particle interlocking and geometric constraint to particle rotation.
However, a balance needs to be achieved between the real shape and a virtual
representation allowing for feasible computational performance and accurate results. For
powders the analysis focusses around bulk behavior rather than individual particle behavior.
4. Select appropriate particle size distribution (systems in DEM often need to be scaled to
achieve feasible run times). The density of the virtual assembly needs to be calibrated
against the bulk density of the real powder. A simple experimental test can include the filling
of a tube (see section 7.1).
5. Next, the particle-to-particle contact parameters need to be calibrated by running a number
of small-scale DEM simulations. The chosen parameter sets are used to gain insight into
which combination of parameters influences the material behavior the most (see Appendix
II). The combination of parameters that provides results closer to the real ones are the
chosen ones.

Calibrating DEM Models for Powder Simulation: challenges, advances and guidelines 4
6. Once the particle-to-particle parameters have been selected (step 5) the bulk density (step
4) needs to be measured again to make sure that it has not been affected. In case of
different bulk density measurement then step 6 needs to be repeated.
7. Next, the particle-to-equipment contact parameters need to be calibrated by performing
small scale DEM simulations and comparing the results against experimental data.
8. Once the relationship between calibration parameters and response values has been
established, the values of the calibration parameters are adjusted until the responses match
the experimental values within an acceptable tolerance.
9. Incorporating data derived from additional independent experiments will increase the
validity of the calibrated DEM parameter set.

Currently, the calibration procedure includes the measurement phase (parameters, test and
repeatability) and the modelling phase (physics model, link to the measured data, scale). It has
been observed that there is a consistent deviation of the experimental measurements using
industrial equipment and the DEM simulation results, and this is another challenge that DEM
users are currently facing. The need for better accuracy and minimization of the number of DEM
calibration parameters requires a framework to be established. This framework will enable the
scalability of parameters from a single scale to input values up to relevant particle scale without
compromising the results. At the same time, simplification of the industrial design needs to be
considered allowing for replication of real industrial applications by DEM in a user-friendly
manner while capturing the critical DEM parameters.

4. Factors affecting powder behavior in calibration

4.1 Particle size and shape
The calibration procedure is influenced by a number of factors that largely affect the powder
behavior. These include temperature (particle - particle friction is being reduced when hot), the
presence of air (different phases result in different particle friction and hence very different
material behavior), particle size and shape (creation of caking), as well as friction coefficients.
Standard DEM does not include the effect of air/fluids on the particle behavior, thus coupling
techniques need to be incorporated for accurate representation of the real systems where fluid
forces influence the material behavior. Furthermore, there is controversy around the effect of
shape on the representation of the material behavior. Modelers have reported that non-
sphericity can affect the flowability of the material and hence the flow energy of the system and
that more accurate shapes can lead to more valid solid fractions (bulk calibration measurement
coming from the Schulze ring shear test). In contrast, others stated that shape is not critical for
powders pointing out research which shows that there is no need to replicate exact shapes. The
use of bi-sphered particles is being used instead with suggested aspect ratios ranking between
1.25 and 2.0 [5-7].

Calibrating DEM Models for Powder Simulation: challenges, advances and guidelines 5
Furthermore, particle’s size has a direct impact on the behavior of the powder especially in
applications where the powder is under consolidation (storage in Hoppers/silos/bins). A strong
example is the various mixing applications in which the powder’s initial state is already under
consolidation since it has been previously stored inside a container. This means that the yield
strength of the material when stored is increased which is likely to affect its flowability in the
mixing application. In these cases, caking is often observed as an unwanted by-product. Caking
is a phenomenon that results when the magnitude of the inter-particle forces increases over
time. Due to their size, powders are subjective to adhesive forces and those primarily are van
der Waals forces, polar interactions, and those associated with liquid bridges (when moisture is
present). So, in storage structures, such as hoppers, the consolidation stress can result in
increase of the adhesion forces and significant caking can be developed. As these forces are
proportional to particle size, the likelihood of caking generally decreases with increasing particle
size. The best way to address this problem is by choosing appropriate calibration tests which
will be able to simulate the consolidation pressures that are expected when a powder is stored.
Results then can be confidently applied as the DEM simulated tests will replicate the conditions
in larger-scale storage vessels. The most suitable calibration tests are considered the Uniaxial
Unconfined Test and Shear cell testing, such as the Jenike Shear Tester (described by ASTM
D-6128) and the Schulze Ring Shear Tester (described by ASTM D-6773). Through these tests
the flowability of the material is assessed as the Flow Function and the Time Flow Function are
calculated (see Chapter 6.7 and 6.8). The criteria for choosing the best test will be the expected
stress state of the real application. For example, if the mixing is generally a low stress application
then the Shear testers are going to be a better option compared with the Uniaxial test, as the
latter is considered inadequate at very low stresses (<10 kPa).

4.2 Friction coefficients

DEM methodology has been reported to be problematic in capturing the real physics that occurs
during the interaction between the particles and the walls. This is because DEM treats the
particles and the walls as smooth surfaces, hence their relative movement cannot be described
accurately. A suggested solution could be to include surface roughness on the walls with the
use of spheres. This work has been described in Gupta et.al. (2016) where the wall has been
described by using fixed particles of comparable size to the fluidized particles.
The effect of friction for both particle-particle and particle-wall interactions is highly dependent
on the regime. Disperse systems are affected by the coefficient of restitution, whereas its effect
on dense systems is minor. Furthermore, high values of friction coefficients are better to be
avoided as they lead to unrealistic systems. Contrary to particle-particle interactions the particle-
wall interactions are not dominant due to the limited number of contacts between them.
However, in certain applications such as shear applications the interaction between blades and
particles is important. It has been found that the maximum values for both rolling and sliding
friction for particle-wall should not exceed 1.0-1.2. Values above this range lead to misleading

Calibrating DEM Models for Powder Simulation: challenges, advances and guidelines 6
results as the bulk friction of the material is no longer achieved. This is because on the particle
level not all particles can be in contact and not every contact can achieve the maximum values
of friction, hence there will always be a deviation between the bulk friction and the particle
friction.

4.3 Shear Modulus and timestep

Particle Shear Modulus is one of the key parameters we can use to influence the time taken to
run a simulation. In addition, the stability of the simulation is highly influenced by the chosen
timestep and the latter is directly linked with the shear modulus of the material. High values of
shear modulus lead to small time steps and long simulation times, thus reducing the shear
modulus is a commonly used practice for DEM simulations. Most DEM users prefer to reduce
the shear modulus to have faster simulations while keeping it in the range between 1E7 – 1E9
so that the results are not compromised. This is because the reduction of the shear modulus
reduces the Young’s modulus and hence the contact stiffness of the particles, leading to
potential bulk behavior changes. It is considered good practice that in order to determine a
reasonable amount of stiffness reduction to compare the normal overlaps (and forces) and not
the stiffness or shear modulus, as the latter two do not take into account the particle properties
[9]. According to Cleary (2010) “Long experience has shown that average overlaps of 0.1–0.5%
are required to ensure that the flow behavior is not dependent on the spring stiffness”.

Furthermore, it is important to note that the chosen timestep can directly affect the results.
Cohesive and in general complex systems require smaller timesteps to provide numerical
stability and capture the higher stiffness and loading/unloading paths. Therefore, it is common
practice to use 15-20% of the critical timestep, where the critical timestep would be the minimum
of the Rayleigh timestep and the timestep related to the maximum spring stiffness and the
maximum bond stiffness. Since the timestep varies with different particle materials, for an
assembly consisting of different material type particles, the critical timestep should be the
smallest among those determined for different material properties. More information can be
found in Otsubo et.al. (2017). As a rule of thumb a suitable range of timesteps for numerical
stability is found to be around 5 -20% of the Rayleigh timestep.

Specifically, when using the EEPA contact model is suggested to use the following equation
𝑡𝑡 = 0.17�𝑚𝑚�𝑘𝑘 (1)
2

where 𝑚𝑚 is the particle mass and 𝑘𝑘2 is the load-unload-reload stiffness.

The latter can be calculated using Eq.(2) and the EDEM parameters 𝐺𝐺(Shear Modulus), 𝑣𝑣
(Poisson’s ratio), 𝑅𝑅 (particle radius):
1 (2)
𝑘𝑘2 = 𝑘𝑘
1 − 𝜆𝜆𝑝𝑝 1

Calibrating DEM Models for Powder Simulation: challenges, advances and guidelines 7
 2𝐸𝐸 ∗ 𝑅𝑅 ∗ if n=1 (2)
𝑘𝑘1 = �
4/3√𝐸𝐸 ∗ 𝑅𝑅 ∗ if n > 1
where 𝜆𝜆𝑝𝑝 is the contact plasticity ratio. For detailed information please refer to Morrissey (2013).

5. Basic scaling up rules

Particle scale up is typically required due to the number of particles feasible to simulation in a
particle time-frame. Some of the key areas for the calibration process include the criteria for
scaling up, size considerations and how these affect the physics, as well as scaling up rules for
CFD coupled simulations. It is considered best practice to spend some time planning the
calibration process before performing the physical experiments. Some suggestions can be
found below:
i. Designing affordable simulations in terms of software capabilities and timeframe is an
important criterion that influences the scaling up process.
ii. Critical control volume dimension is another important criterion that will determine the size
of the scaling-up. Specifically, there is dependency on the geometry limitations (clearances
and gaps where particles might need to pass through) and the size of particles. For regular
geometries it is considered best practice to use a scaling factor that considers the ratio
between the outlet of the relevant geometry and the maximum particle size. Some general
trends have shown that shear cell applications usually require a ratio of around 6, while
hopper-type applications require around 8-12 (to avoid any cohesive arching issues) [13].

Regarding the DEM-CFD coupled simulations the correct calculation of the drag force and heat
flux is critical when using scaled-up particles. The latest version of the EDEM-Fluent coupling
uses the parcel approach (scale factor approach), where the drag force and heat flux are initially
calculated on a single particle that has a diameter multiplied by the reciprocal of the scale factor
(i.e. a scale factor of 10 results in forces and fluxes calculated based on a particle diameter 10%
of the original value). The forces and fluxes of this scaled particle are than multiplied by the ratio
of the original particle volume to the scaled particle volume, which represents the number of
scaled particles contained in the original particle. This accounts for the summation of the scaled
drag forces and fluxes within the original particle (Fig.1 – work from A. Hobbs of Astec Inc.)
providing increased accuracy. More information regarding this can be found in the EDEM User
Forum (available to EDEM users only).

It is important to note that the scaling effects depend on the scale, the size distribution and the
shape of the DEM particles. Therefore, the contact model used will only be able to quantitatively
capture the bulk powder behavior by using upscaled particles only if the scaling laws (geometry
dimensions, stress levels, loading conditions, etc) are applied correctly [14, 15]. Finally, this
approach must be employed with caution when combined with physics that is important for small

Calibrating DEM Models for Powder Simulation: challenges, advances and guidelines 8
time-scales (e.g radiation). The outcome of this method is meaningful when it is related to the
bulk powder behavior and not with the behavior of the individual particles.

Rp=2.5mm, scale factor=1 Rp=25mm, scale factor=1 Rp=25mm, scale factor=10

(a) (b) (c)

Figure 1
Drag force calculation based on the scaling factor (a) Drag force is calculated at real scale with no scaling
factor (scale factor=1) (b) Particles are scaled up 10 times with no scaling factor (scale
factor=1). (c) Particles are scaled up 10 times with a scaling factor (scale factor=10) –
work by A. Hobbs from Astec Inc.

Some basic guidelines on how to scale up specific contact models can be found below:

5.1 Edinburgh Elasto-Plastic Adhesion model

Edinburgh Elasto-Plastic Adhesion model EEPA (built-in contact model in EDEM) is found to be
scale independent and its parameters are increased linearly with the particle size. In principle
there should be no limitation for scaling up particles (from dozens up to a couple of orders of
magnitude) as long as they are mono-sized spheres. Furthermore, the model has been used
successfully for simulations of mixing applications with the use of scaled-up bi-sphered particles.
Basic rules have been applied, including shape, aspect ratio, geometry-contact ratios, etc. so
that the contact model is valid. More information on the rules that were followed can be found in
[14, 15]. Another basic requirement for scaling up the EEPA is that the coordination number
between particles remains roughly the same in the system after the change of particle size. If
this is achieved, then the scaling laws remain the same [16].

EEPA is valid for two types of systems, cohesive and non-cohesive. The non-cohesive systems
include only the loading and unloading stiffness. Stiffness is a function of the shear modulus and
is proportional to the particle’s radius:
• Loading stiffness: k1 ∝ d
• Unloading/reloading stiffness: k2 ∝ d

Therefore, the stiffness is automatically scaled with the change of particle size without the need
of any other consideration by the user. This is valid for both linear and non-linear modes.

Calibrating DEM Models for Powder Simulation: challenges, advances and guidelines 9
The cohesive systems require the use of the pull-off force and the adhesion which is load
dependent. These parameters are not scaled automatically, and the user needs to scale them
based on the particle size:
• Constant pull-off force: f0 ∝ d2
• Load dependent adhesion: kadh ∝ d

5.2 JKR cohesion contact model

The JKR (Johnson-Kendall-Roberts) Cohesion is a built-in contact model in EDEM that allows
the user to model strongly adhesive systems and the JKR value represents the cohesive energy
value for the material. For scaling up purposes or even for speeding up the simulation high
values of the Young’s Modulus can be reduced. Furthermore, reducing the Young’s Modulus
causes increased overlap between particles thus the surface energy (cohesion) needs to be
scaled accordingly. This allows the force-displacement relationship to change such that the
inter-particle separation energy remains the same as in the original model. The work from
Hærvig et.al. (2017) suggests the following equation for scaling up cohesive materials:

𝐸𝐸 2�
𝛾𝛾 = 𝛾𝛾𝑚𝑚𝑚𝑚𝑚𝑚 ( ) 5 (1)
𝐸𝐸𝑚𝑚𝑚𝑚𝑚𝑚
where 𝛾𝛾𝑚𝑚𝑚𝑚𝑚𝑚 and 𝐸𝐸𝑚𝑚𝑚𝑚𝑚𝑚 are the modified surface energy and Young’s modulus, respectively.

6. Guide for representative calibration tests

6.1 Bulk Density
The density of the virtual bulk material needs to be adjusted to obtain the correct bulk density of
the real material. This can be achieved by filling a box or a cylinder with particles with
approximate values for static friction, rolling friction and cohesion. It is important to note that
when packing the cylinder/box care should be taken to pack the material in the same method
as per experimental data. The mass and volume of the particle assembly is then measured to
evaluate the bulk density. Several simulations need to run varying the solids density until the
calculated bulk density matches the real bulk density. It is important to note that a final bulk
density check needs to be performed once the contact model parameters have been calibrated.

Calibrating DEM Models for Powder Simulation: challenges, advances and guidelines 10
 Figure 2 Example of a simple DEM bulk density simulation using EDEM – measurement of material
mass used for the calculation of density and comparison with real bulk density.

6.2 Static Angle of Repose

Static Angle of Repose (SAoR) test is considered one of the standard calibration tests as it is
cost effective and it gives an indication of the powder’s flowability by analyzing the angle and
the shape of the heap. Specifically, the test measures the height of the powder pile and the
angle that is formed between the tip of the pile and the horizontal base (Fig.3). A replication of
the experimental test needs to be performed with the DEM tool and calculate the angle and the
height of the pile. Angles can range from very low values, indicating highly free flowing powders,
to almost 90o, indicating highly cohesive ones.
However, the measurements of the angle and the height of the pile are highly sensitive to the
operator’s judgement and the test conditions (size and mass of product, speed that the tube is
lifted or swung). Therefore, a relatively large margin of error between measurements and
simulations can be considered acceptable (around 10%). Therefore, for better accuracy
automated tests are best to be used. The major drawback of the AoR is that it can replicate the
correct angle but not necessarily the correct behavior (high friction with low cohesion vs low
friction with high cohesion can provide the same angle but the materials behave differently).

Calibrating DEM Models for Powder Simulation: challenges, advances and guidelines 11
 Figure 3 Experimental Static Angle of Repose test (left) and virtual representation with EDEM (right).

The use of the standard slump (tube) test has been controversial. It has been reported that for
calibration of cohesive and wet materials, the standard slump (tube) test is inadequate as it
cannot capture the effect of various moisture contents on the angle of repose or pile height. An
alternative method would be the drained angle of repose test (Fig.4), where the material is
drained from a box to examine the quasi-static and dynamic behavior when the pile forms. When
used as a highly automated process it provides more accuracy and better describes the behavior
of the material.
As a rule of thumb measurements of the resulting angle need to be taken following the free
surface of the material and not the corner of the test equipment. Also, it is important that when
setting up the DEM simulation it contains enough particles so that the results are not misleading.
A general rule for having enough particles is to keep the simulation time in a reasonable
timeframe.

Open gate and

let material to
drain and settle

Figure 4 Drained angle of Repose test. Hopper discharge for measurement of the angle of repose and
height of pile.

6.3 Dynamic Angle of Repose

Dynamic Angle of Repose (DAoR) test is another powder flowability, cohesion measurement
method based on the rotating drum principle. The drum, which has glass side walls, is half filled
with the sample of powder and it rotates around its axis with specific angular velocities, usually

Calibrating DEM Models for Powder Simulation: challenges, advances and guidelines 12
between the range of 1-70rpm. A camera is used that monitors the flow and takes snapshots for
each angular velocity. The powder-air interface is detected by using different colors, usually air
is shown as white and powder as black. Then for each rotating velocity, the average avalanche
angle (or DAoR) is calculated, which corresponds to the angle where the powder was at
maximum position before the start of the avalanche (Fig.5 (right)).

Figure 5 Schematic of a drum with glass side-walls used for the rotating drum test (left) and virtual
representation of the test using EDEM (right) [1, 2].

Finally, from the interface fluctuations in this position the standard deviation is measured, which
is directly related with the cohesive index of the material. The rotating drum process needs to
be replicated by the DEM tool and both the average avalanche angle and the standard
deviations need to be derived and compared with the experimental values.
This calibration test provides information relating the static part and the frictional part of the flow.
Therefore, the DAoR is influenced by several DEM parameters such as friction coefficients,
shape of particles and cohesive forces. The dynamic cohesive index is only related to the
cohesive forces between the particles. Dynamic cohesive index close to zero corresponds to
non-cohesive powders, whereas when the powder cohesiveness increases, the cohesive index
increases accordingly. Therefore, the Cohesive Index can also quantify powders spreadability.

Calibrating DEM Models for Powder Simulation: challenges, advances and guidelines 13
 a

Slices

Figure 6 Virtual replication of the rotating drum experimental test and calculation of the average
avalanche angle with the use of slices.

6.4 FT4 Freeman Rheometer

The FT4 powder rheometer is a well-known powder tester, manufactured by Freeman
Technology [18]. It can be used to measure a range of powder properties such as flowability,
shear strength and compressibility.
The test measures the force and torque on the shaft of an impeller blade, which passes through
a bed of powder. Due to the dynamics of the test is particularly suitable for mixing applications
where the blades of the equipment are located within the material and high shearing is occurring.
The movement of the blade is defined by the blade tip speed, which is a function of the vertical
velocity, rotational velocity and a helix angle of the blade. A schematic representation of the test
can be seen in Figure 7.

Figure 7 Schematic of the FT4 test [5]

Calibrating DEM Models for Powder Simulation: challenges, advances and guidelines 14
The instrument calculates the total energy required to mix a powder using Eq.(2)

𝑡𝑡

𝐸𝐸𝐹𝐹 = � 𝑣𝑣𝑣𝑣 𝐹𝐹(𝑡𝑡)∆𝑡𝑡 + 𝜃𝜃𝑟𝑟 𝑇𝑇(𝑡𝑡)∆𝑡𝑡 (2)

0

where ∆𝑡𝑡 is the data write out interval, 𝑣𝑣𝑣𝑣 is the blade vertical velocity, 𝜃𝜃𝑟𝑟 is the blade rotational
velocity and 𝐹𝐹(𝑡𝑡) and 𝑇𝑇(𝑡𝑡) are the instantaneous vertical force and torque on the blade at time
t, respectively.
Figure 8 shows the virtual replication of this test, using the DEM tool, in terms of dynamics and
test conditions. This type of simulation is highly influenced by the chosen timestep and the hence
the shear modulus of the material (see Chapter3.3). Apart from the shear modulus it has been
reported that the solid density has a large influence on the simulation results while the poison’s
ratio is the least influencing factor. Finally, the particle size and shape for this calibration test is
critical and has to be carefully chosen. Based on research, bi-sphered particles with specific
aspect ratios can usually capture the behavior of the real material. For more information and
relevant references please refer to Chapter 3.

Figure 8 Simulation of the FT4 test at different times using EDEM [5].

6.5 Tapped bulk density test

Tapped density is an increased bulk density attained after mechanically tapping a container
containing the powder sample. Its measurement is often used as an index of the ability of the
powder to flow, thus the compressibility index or the Hausner ratio. The mechanical tapping is
achieved by raising the cylinder or vessel and allowing it to drop (under its own mass) a specified
distance. More specifically, after the material has filled the container (cylinder) and settled then
it is subjected to a repeating tap. An example of a DEM replicated tapped density test is shown
in Fig.9(a), where a 3 mm drop is added to the cylinder repeating every 0.24 s (250 times per
minute). This was introduced to EDEM via two repeating kinematics: every 60 s the motion was

Calibrating DEM Models for Powder Simulation: challenges, advances and guidelines 15
paused for 2 s to allow the material to settle and the bulk density measurement taken. When the
bulk density variation between measurements was negligible the tapped density was recorded.
A time-step of 5e-6 s was used for the tap tests.

(a)

(b)

Figure 9 DEM simulation of the tapped density test with the use of EDEM (a) and schematic of the
apparatus used for experimental measurements (b) [4].

Calibrating DEM Models for Powder Simulation: challenges, advances and guidelines 16
6.6 Untapped bulk density test
The untapped density follows the same logic as the tapped density test. Figure 10 shows a DEM
example in which a 100 ml cylinder is created with 16 mm radius and 185 mm height. 0.05 kg
of powder material is added via a funnel at the top of the cylinder at a rate of 0.2 kg/s and an
initial velocity of -0.25 m/s.

Figure 10 DEM simulation of the untapped bulk density test at different times using EDEM.

The material was allowed to settle and the bulk density was calculated from the height of the
material in the cylinder following a standard experimental [4]. A time-step of 2e-6 s was used for
bulk density tests.
The measurements taken from the tapped and untapped density tests are used for the
calculation of the Carr index and the Hausner ratio, that characterize the flowability and
compressibility of a powder:
Compressibility or Carr index: 100 × (tapped density – untapped density)/tapped density
Hausner ratio: tapped density/untapped density
Research has shown that values of Carr Index below 15% indicate very good flow character but
values above 25% indicate poor flow. Also, Hausner ratio values of around 1.00–1.25 indicate
free-flowing powder, values between 1.26–1.45 indicate poor flow, and above 1.46 are related
to extremely poor flow [19, 20] Marshall (1986).

6.7 Uniaxial Unconfined Test

The Uniaxial Unconfined test is particularly useful in cases where the real powder is stored for
a relatively long period of time inside a container/hopper before used to the main application.
Therefore the initial state of the material is already stressed. This calibration test measures the
Unconfined Yield Strength and consists of three steps: 1) consolidation of the material in the
test cell 2) removal of the supporting walls of the cell and 3) further compression until failure.
Specifically, a cylindrical cell is filled with the sample material and pressure is applied to the top
of the sample. This pressure is referred to as major consolidation stress σ1 and is chosen to
match the pressure that the material will be under in the real application. After some time the

Calibrating DEM Models for Powder Simulation: challenges, advances and guidelines 17
pressure is removed and the consolidated sample is removed from the cylindrical cell so it is
free standing. This is referred to as an unconfined sample as no walls are confining it to a fixed
shape. Then increasing pressure is slowly applied to the top of the sample until the sample
breaks or yields (Figure 11). The maximum pressure before the sample yields is referred to as
the Unconfined Yield Strength σc. The σc is the strength of the powder mass after it has been
compressed by the σ1. This means that the material will flow only if the force acting on it is
greater than its unconfined yield strength.

Figure 11 Schematic representation of the Uniaxial Unconfined Test.

To have meaning, the unconfined yield strength must be expressed in combination with the
major consolidation stress. This is because granular materials and especially powders gain
strength when consolidated with more pressure. A flow factor can be calculated by dividing the
major consolidation strength by the unconfined yield strength. The greater the value of the flow
factor the better the material will flow at any given pressure.

Table 1 presents generally accepted classification of powders and granular materials with
different flow factors. This test is often chosen for characterizing the flowability of powders but
only if the stress state of the application is high enough (>10kPa).

Table 1 Classification of powders based on their Flow Function.

FF<1 Not flowing

1<FF<2 Very cohesive
2<FF<4 Cohesive
4<FF<10 Easy - flowing
FF>10 Free - flowing

Calibrating DEM Models for Powder Simulation: challenges, advances and guidelines 18
6.8 Ring Shear cell test
This test is suitable for mixing applications, especially when the powder is pressurized during
mixing or while kept inside a container, as well as for predicting the conditions under which
caking is likely to occur. Figure 12 shows the apparatus that is used for this type of test. A
sample of powder is contained in an annulus, restricted by co-axial cylindrical walls, and is
rested on a stationary bottom disk, covered with a top lid. Both the top lid and the bottom surface
have geometric spaces (teeth) oriented radially and uniformly spaced around the annulus. The
top lid rotates with a controlled angular speed and applies a normal load to the powder. The
powder is pre-sheared which means that it is consolidated by applying a normal stress and then
sheared (by lid rotation) until the measured shear stress reaches a quasi-static condition. The
purpose of the pre-shear step is to establish a consolidation state that replicates the pressures
that would be experienced at a container. Next, the normal load is reduced, and another shear
step is applied until the material fails. From the test results, the major consolidation stress and
unconfined yield strength are determined [21].
The major consolidation stress describes the state of stress that was used to consolidate the
sample during the pre-shear step, which includes contributions of the normal and shear stresses
present in the cell during the pre-shear step. The unconfined yield strength is a measure of the
cohesive strength that the powder gained due to its consolidation during the pre-shear step.
The test is then repeated over a range of consolidation states to establish the Flow Function
relationship, the Flow Function coefficient and the Time Flow Function relationship of the
material.
The Flow Function is the relationship between consolidation pressure and the cohesive strength
(unconfined yield strength) of the material, while the Time Flow Function is the relationship
between consolidation pressure and the material’s cohesive strength after it has been stored at
rest. Specifically, when conducting a time test, the sample is kept in a consolidated state after
the pre-shear step for the time of interest and then sheared until failure. When the measured
cohesive strength of a powder is greater after storage at rest than during continuous flow, this
is an indication that caking is likely to occur in the real application. Therefore, this type of
calibration test can predict the conditions under which caking is likely to occur and hence give
room for improvements and alterations of the operating conditions.
In real life there are cases where even though powders have very similar flow functions they
have very different flow behavior. This is likely to happen due to their differences in weight,
hence by integrating the effect of density against its own strength, the analysis can provide
meaningful results. The Normalized Flow Function (NFF) analysis offers this type of analysis
and provides valuable insight as to why powders fail to flow. The NFF is produced by plotting
the arching dimension (D) of the outlet versus the consolidation stress.

Calibrating DEM Models for Powder Simulation: challenges, advances and guidelines 19
Figure 12 Schematic of a Ring Shear Tester (left) and top view of the particles as simulated inside the
ring shear tester (right) [3].

Shear cell testers can also be used to measure the material’s wall friction, which is required if
the solids stress in a rigid container must be calculated. Wall friction is measured by following
the method described in ASTM D-6128. The friction coefficient is the ratio of the shear stress to
the normal stress. Because it is a function of normal pressure, the test needs to be repeated
over a range of normal loads.

7. Requirements and Future Developments

One of the basic requirements is the need for larger modelling systems while being able to setup
and analyze multiple DEM simulations in an efficient manner. The need of performing large
number of calibration tests in a specified timeframe, can be addressed by using design of
experiments optimization (DOE/Opt) methods. These optimization methods will perform a
mathematical search of a design space looking for the critical set of parameter values that will
deliver the desired outcome. For example, this could be exploring simulation inputs so that a
specific experimental value is matched; or, it could be more generalized with the aim of
maximizing an operational metric.

More specifically, DOE/Opt methods explore a design space to identify the behavioral trends
and influences of possible input parameters. In a DEM calibration simulation, a typical DOE
search will involve running a series of simulations with different combinations of input parameter
values and monitoring of performance output. A typical analysis of the results will identify those
parameters that have the most influence on the performance output; to what extent; and the
interdependencies that exist between parameters.
The automated nature of the DOE/Opt methods is critical as parameter spaces for powder
applications are complex and human-based decision making may not be the most effective way
of reaching a solution. In addition, manual intervention increases the time required to perform
such analysis. Automating the process means that parameter space exploration is performed in
a mathematical, objective way without constant human intervention. However, designing a full
calibration procedure through DOE methods will always have a level of uncertainty and difficulty

Calibrating DEM Models for Powder Simulation: challenges, advances and guidelines 20
as the parameter responses are often non-linear and there is high inter-dependency (e.g. static
friction, rolling friction, cohesion, particle shape etc.). Therefore, it should be expected that the
calibration can be a time-consuming, and challenging process.
Nevertheless, the way forward appears to be the integration of DEM with DOE/Opt methods and
EDEM is aligned with this vision. Part of the future developments include collaborations with
different DOE packages aiming to an automated/faster calibration process, removal of the
dependency on human judgement on parameterization and to a greater insight on the
identification of the critical parameters.

Another important requirement in the powder handling processes is the ability to model real size
particles, and hence vast numbers. Modelling industrial processes based on laboratory or pilot
scale devices without any scaling up is still a big challenge and the use of GPU and multi-GPU
technology appears to be the way forward. EDEM is actively supporting its customers as well
as research by implementing important features and capabilities, such as the double precision
GPU solver engine for increased accuracy, the Application Programming Interface (API) that
enables users to customize physics and development of multi-GPU technology for even faster
and larger simulations. This will allow direct comparison with pilot-scale experimentation and
optimization of the production.

Finally, a topic that seems to gain more ground in the latest research is the use of the Bond
number (Bo) in the calibration process. Very recently researchers from the University of Leeds
have been investigating Bo as an alternative/new method to scale-up and predict the flowability
of multi-component blends. This is an ongoing work from Leeds University as part of the Virtual
Formulation Laboratory project and it is due for publication in September 2018.

For more information and/or questions please contact EDEM support team at
support@edemsimulation.com

Calibrating DEM Models for Powder Simulation: challenges, advances and guidelines 21
 Appendix I: Suggested Calibration tests per application
Industrial Suggested
Measured bulk properties
applications calibration tests
• Unconfined yield strength
Hopper
Uniaxial Unconfined Test • Flow factor
applications
* not applicable to low stresses (<10kPa)

• Flow energy
• Particle- particle friction
FT4 Freeman Rheometer • Particle-wall friction
* insensitive to Coef. of Restitution thus unsuitable for systems

where restitution is important

Mixing • Bulk density

applications • Flow Function (shear stress as a function of
consolidation stress)
Shear Tester (Schulze,
• Time Flow Function
Ring, Jenike)
* sensitive to particle-particle friction, cohesion

* insensitive to CoR, particle-geometry friction, cohesion, thus

unsuitable for systems sensitive to restitution

Pneumatic Dynamic Angle of • Avalanche angle

conveying Repose • Dynamic cohesive index

Static Angle of Repose • AoR

Tableting & • Hausner ratio
Compaction Tapped Density test • Compressibility ratio
• Bulk density
Nanoindentation test [22,
• Young’s Modulus
23]
Additive High speed video • Coefficient of Restitution (rebound velocity/inbound
Manufacturing recording camera velocity)
Drop Test Method [24] • Surface energy
• Coefficient of Sliding friction (especially for particle-to-
Inclination test [25]
wall)
Dynamic Angle of
• AoR
Repose

Version 2.1 January 2019

 Appendix II: Most influential DEM parameters per calibration test

Calibration test Influential DEM parameters

• Bulk density (mass is the most influential parameter)

• P-P & P-G static friction
• Coefficient of restitution
FT4 Freeman Rheometer • JKR surface energy (only when JKR model is used)
• Surface Energy, Pull-off force, Tangential stiffness multiplier (only
when EEPA is used)
* particle size is advised not to be set below 1mm due to geometry restrictions

• P-P & P-G static friction

• P-P & P-G rolling friction
Schulze Shear Tester • Coefficient of restitution
• JKR surface energy (when JKR model is used)
• Surface Energy, Pull-off force (when EEPA is used)
• P-P static friction
• P-P rolling friction
Uniaxial Unconfined test
• Contact plasticity ratio (when EEPA is used)
• (when JKR is used)
• P-P static friction
• P-P rolling friction
Dynamic Angle of Repose
• JKR surface energy (high cohesion normally requires high restitution
value)
• P-P static friction
Static Angle of Repose • P-P rolling friction
• P-P cohesion (high cohesion normally requires high restitution value)
• P-P static friction (especially for non-cohesive materials)
Tapped Density test • JKR surface energy (when JKR model is used)
• Surface Energy, Pull-off force (when EEPA is used)
Nanoindentation test • Shear Modulus
Drop Test Method • P-P restitution
• P-G static friction
• P-G rolling friction
• P-G cohesion (for JKR & EEPA models)
Inclination test Typically recommended to use relatively high fixed value for P-G rolling friction and just

vary cohesion and static friction. Materials with low P-P cohesion should have low P-G

cohesion, materials with high P-P cohesion should have high P-G cohesion. Following

that rule the P-G static friction can then be varied to check influence of results.

High speed video • P-P restitution (ratio of the velocities before and after impact gives
recording camera test the coefficient of restitution)

Calibrating DEM Models for Powder Simulation: challenges, advances and guidelines 23
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Calibrating DEM Models for Powder Simulation: challenges, advances and guidelines 25
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