Federal University of Rio de Janeiro

Program of Chemical Engineering (COPPE)

Course Name:
Numerical methods for distributed systems
Title of Project:
On the solution of population balance equations (PBE)
by discretization Fixed Pivot Technique (Method of
Class)
By
Ali khajehesamedini

Supervised by
Prof. Argimiro R. Secchi

January 2016
0

Index
1. Population Balance Equation
1.1. Definitions
1.2. Dimensions
1.3. Application
1.4. General Differential Form, 1-D Population
1.5. PBE Solution Technique
1.6. Moments of PBE
1.7. Truncation of the infinite domain
2. Motivation of the project
3. Methodology (Method of class)
4. Case studies
5. Conclusion and Discussion
Appendix A : Matlab code
Reference

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1. Population Balance Equation

1.1. Definition:
The population balance extends the idea of mass and energy balances to
countable objects distributed in some property it holds the general law
of chemical engineering which is:
In - Out + Net Generation = Accumulation

1.2. Dimensions:
A general population balance equation (PBE) has external and internal
dimensions. The external dimensions of a PBE are dimensions of the
1

environment which are 3-D space (x,y,z or r,z,q or r,q,f) and time. The
internal dimensions of a PBE are dimensions of the population such as
diameter, volume, surface area, concentration, age, molecular weight,
number of branches, etc.

1.3. Application:
PBEs have been introduced in several branches of modern science,
mainly in branches with particulate entities. This includes topics like
-

Particles (granulation, flocculation, crystallization, mechanical

alloying, aerosol reactors, combustion, crushing, grinding, fluid
beds)
Droplets (liquid-liquid extraction, emulsification)
Bubbles (fluid beds, bubble columns, reactors)
Polymers(polymerizes, extruders)
cells (fermentation, biotreatment)

Population balances describe how distributions evolve

1.4. General Differential Form, 1-D Population:

Here a general differential form of one dimensional PBE is presented
[Ramkrishna]
[u p (V , x, t )n(V , x, t )] [ D p (V , x, t )n(V , x, t )]
(1)

n(V , x, t )
[G(V , x, t )n(V , x, t )] S (V , x, t )
V
t

In this equation, the first two terms on the right side of the equation are
related to convention and difuusion which are In - Out external
coordinates of PBE. The third term on the right side of the equation is
related to the growth which is In - Out internal coordinate). S
represents the sources and sinks which is net generation. And Finaly the
left hand side term of the equation is accumulation. It should be noted
that objects velocity may differ from fluids velocity owing to either slip
or action of external forces. In the general form of PBE n(V,x,t)
represents the number-based density distribution function.

1.5. PBE Solution Technique

Several mathematical methods have been offered to solve the PBE.
Some of the main mathematical techniques to solve PBE are:
2

Similarity Solutions
Laplace Transforms
Simple Discretization Methods
Sectional Discretization Methods
Orthogonal Polynomial Methods
Monte Carlo Methods
Moment Methods

Based on the mathematical and physical characteristics of PBE and its

initial and boundary conditions, the proper Solution Technique is chosen.
Here a general recipe is proposed:

If analytical method works use it! (rare)

o Similarity solution
o Laplace transform

If it is crucial to get distribution detail right, and it is a 1-D

problem, and it is a stand-alone model (typical of research)
o Simple Discretization
o Sectional Discretization
o Monte Carlo
o Collocation
and
Galerkin
commercial code: PREDICI)

(orthogonal

polynomial

If an approximate distribution will do, or if the moments are

sufficient, or if the distribution is multivariate, or if the model will
be embedded in a larger model (typical of process simulation)
o Moments

1.6. Moments of PBE

Design, control and optimization of units in which particulate phenomena occur
necessitates solution of the PBE for the density distribution function: n(v). Along with the
number density function, it is often useful to know the moments of n(v) because of their
physical significance. The ith moment is defined as

mi V i n(V )dV

(2)

m0 and m1 represent the total number and total volume of particles in the system. The
second moment (m2) has been shown to be useful in predicting the onset of gelation
[smith].
1.7. Truncation of the infinite domain
The following equation shows the differential-integral form of a general
PBE Ramkrishna]:

1 V
[n(V , t )] .[un(V , t )] V .[GV n(V , t )] ( , V )n( , t )n(V , t )d
t
2 0

n(V , t ) p ( ,V )n( , t )d S ( ) p (V , )n( , t )d S (V )n(V , t )

0

(3)
The infinite domain of a PBE must be truncated to a finite upper limit, so that it may be
spanned by a finite number of elements. This truncation results in an underestimation of the
integrals of PBE terms. It can also be anticipated that the ith moment of the solution will be
underestimated by an amount
midte

vmax

V i n(V ) dV

(4)
Where midte is the error incurred in the ith moment due to domain
truncation and vmax is the upper limit of the finite domain. In most
practical applications the density distribution n(v) asymptotes towards
zero at sufficiently large particle volumes, so v max can be selected to be
sufficiently large that such underestimation is negligibly small.
Care must be taken to avoid selection of unnecessarily large values of vmax since tail
regions can be difficult and/or computationally expensive to converge, because of the very
small values they can attain at large particle volumes.
Gelbard and Seinfeld define quantities Mi

Mi

vmax

V i n(V )dV
mi

(5)
and select vmax such that M0 and M1 do not differ appreciably from unity.
Generally vmax is selected so that approximately satisfies the criterion
M2>0.999. If M2>0.999 then the additional criteria M0>0.999 and
M1>0.999 will also be satisfied [Nicmanis].

2. Motivation of the project

During oil production, the mixture of water and oil is submitted to large
shear rates generating wateroil emulsions which have a large salt
content. Electrostatic demulsification of water-in-oil emulsions is largely
applied in the oil industry to desalt the crude dead oil prior to its
refining. Droplet sizes and salt concentration are key variables in
defining the separation efficiency.
The emulsion flow is a polydisperse multiphase flow that can be
simulated by coupling a population balance model [Ramkrishna] with
computational fluid dynamics (Marchisio et al., 2003). The accuracy of
this approach heavily relies on the adequacy of the employed breakage
and coalescence models, which are not generally applicable and have
adjusted parameters that usually depend on the characteristics of the
multiphase system.
The formulation of breakage and coalescence models are based on the
characteristics of the process. The parameters of the breakage and
coalescence models are determined using the experimental data. The
initial distribution of the disperse flow is the input of the PBE. Then
parameter estimation methods are used to calculate the coefficients of
the models [Mitre].
Among the several numerical methods that have been developed for the
solution of the population balance equation, this work used the method
of classes of Kumar and Ramkrishna (1996) enforcing the conservation
of number and volume of the particle population. This method was
chosen because it allows the direct usage of the particle size classes
defined by the particle size analyzer. Therefore, the experimental data is
used to define the discrete drop size distributions without any
manipulation.
Therefore, in this work the method of class for solution of PBE will be
discussed and examined using several known case studies.

3. Methodology
Consider the PBE for a population of particles which undergo break-up as
well as aggregation.
n(v, t )

1
2

n(v v, t )n(v, t )Q(v v, v)dv (v )n(v, t )

n(v, t )n(v, t )Q(v, v) dv (v, v)(v) n(v, t ) dv

(6)
The moments M of the number density function n(v,t) defined as

M v n(v, t )dv
v

(7)
are then obtained from eq.(6) as
dM
dt

1
2 0

dv dv[v v (v v) ] Q(v, v) n(v, t ) n( v, t )

0

v v
+ dvn(v, t )(v)v [ ( ) (v, v) dv 1]
0
0 v

(8)
Our interest here is in formulating population balances in discrete
particle state space. The quest for a discrete formulation of eq.(6) may
be likened to macroscopic balances in the analysis of transport problems
where one seeks conservation equations for an entity in a chosen finite
volume of material or space. Integrating the continuous equation [eq.
(6)] over a discrete size interval, say vi to vi+1,

dN i (t )

dt

1
2

vi1

vi

vi1

vi

dv n(v v, t )n(v, t )Q (v v, v)dv

0

vi1

vi

vi1

vi

dv (v, v)(v)n(v, t )dv

where
6

n(v, t )dv n(v, t )Q (v, v)dv

0

dv(v)n(v, t )
(9)

N i (t )

vi1

vi

n(v, t )dv

(10)

The numerical technique proposed here divides the entire size range into
small sections. The size range contained between two sizes v i and vi+1 is
called the ith section (class). The particle population in this size range is
represented by a size xi (also called grid point), such that
v i < xi <
vi+1. A typical grid along with its representative volumes (grid points) is
shown in Fig.1.

Fig.1. A general grid which can be used with the proposed numerical
technique. Here, vi = (xi-1 + xi)/2

Unlike the grids proposed in the past, which are either uniform or a
fixed geometric type (v i+1 = 2vi), the grid proposed here can not only
be of geometric type with varying coarseness, but it can also have a
more general and flexible pattern, fine in some size ranges and coarse
elsewhere. Such grids are shown to be quite useful for improving the
accuracy and also adapting to special situations.
Based on equation (10) and the discretization scheme, the four terms of
right hand side of PBE are presented separately here [Ramkrishna]

Birth breakage:
The birth term due to particle breakage [third term on the r.h.s of eq. (9)]
is given by
RBb

vi1

vi

dv (v, v) (v)n(v, t )dv

v

(11)

Since the particle population is assumed to be concentrated at

representative size, xi s, the number density n(v,t) can be expressed as
M

n(v, t ) N k (t ) (v xk )
k 1

(12)
Substituting for n(v,t) from equation (13) we obtain
M

RBb (i ) ni ,k k N k (t )
k 1

(13)
Here, k is k(xk) and ni,k, interpreted as the contribution to population at
ith representative size due to the breakage of a particle of size xk, is
given as
ni ,k

xi1

xi

xi v x
xi 1 v
i 1
(v,xk ) dv
(v,xk ) dv
x
i 1 x x
xi 1 xi
i
i 1

(14)

Death breakage:
Substituting for n(v,t) from eq. (13) in the death term [last term on the
r.h.s of eq. (9)] given by
RDb

vi 1

vi

dv(v) n(v, t )

(15)
We obtain
RDb (i ) i N i (t )
(16)

Birth aggregation:
Similar to the birth term due to breakage, the birth term due to
aggregation [first term on the r.h.s of eq. (9)] given by

RBa

1
2

vi1

vi

dv n(v v, t )n(v, t )Q (v v, v)dv

0

(17)
is also modified. The population at representative volume xi gets a
fractional particle for every particle that is born in size range (xi,xi+1) or
(xi-1,xi).
Substituting for n(v,t) from eq. (13), and after some algebraic
manipulations, we obtain
j k

RBa (i )

(1 j ,k ) j ,k ,iQ j , k N j (t ) N k (t )

j ,k
xi 1 ( x j xk ) xi 1

(18)
Where
Q j ,k Q ( x j , xk )

(19)
For preservation of numbers and mass, is given by the simple
expressions

xi 1 ( x j xk )

xi 1 xi

xi ( x j xk ) xi 1

( x j xk ) xi 1

xi xi 1

xi 1 ( x j xk ) xi

j , k ,i

(20)
Death aggregation:
Substituting for n(v,t) from eq. (24) in the death term [fourth term on the
r.h.s of eq. (9)] given by
RDa

vi1

vi

n(v, t ) dv n(v, t )Q(v, v)dv

0

(21)
We obtain

RDa (i ) Ni (t ) Qi ,k N k (t )
k 1

(22)

Therefore the final equation for any of the classes will be

dN i (t )

dt

j k

j ,k
xi 1 ( x j xk ) xi1

1
(1 j ,k ) j ,k ,i Q j ,k N j (t ) N k (t )
2

k 1

k 1

N i (t ) Qi ,k N k (t ) ni ,k k N k (t ) i N i (t )
(23)

4. Case studies
For case studies the pure breakage and pure aggregation cases were
studied. Since the method of class is working with the number of
distribution (not the number density) the figures presented in this work
are all figured by number particles versus volume particle.
To examine the correctness of the solution the second moment which
shows the total volume is calculated via this approximation:

Vtotal nv dv
0

xN
i 1

In case of exact solution the second moment (total volume of the

particles) should be constant through breakage and/or coalescence.
Although for most of the practical cases a small change in second
moment is acceptable.

10

Pure Breakage
In this case the terms of aggregation were made equal to zero and the
functions of breakage were considered as
T(v) = v2
(v,v) = 2/v
Fina time = 10s
For the initial density distribution of a normal distribution is considered.
Mathematical formula for a normal distribution is:
( X )

1
2

2 2

where is the mean, is standard deviation and X can take on any

value from minus infinity to plus infinity.
The discretization considered in this case is geometrical and the
geometry ratio is S. the value of S based of sensitivity of distribution can
vary between 1.05 and 3 for max. In this work the simulations were done
by S between 1.05 and 1.25. Since the discretization is geometrical very
small change in the value of S will change the initial distribution.
The following figure shows the initial, final distributions and the second
volume consistency figure for the above pure breakage case.

11

Fig2. Initial Droplet number distribution (Pure Breakage case)

Fig3. Final Droplet number distribution (Pure Breakage case)

12

Fig4. (Pure Breakage case)

Figure 4 shows the conservation of total volume which verifies the
correctness of the solution.

Pure Aggregation
In this case the terms of breakage were made equal to zero and the
functions of aggregation frequency is considered as
Case a)
Q(x,y) = 1
Fina time = 10s
In this case logarithmic discretization with exponential initial distribution
was considered.
The following figure shows the initial, final distributions and the second
volume consistency figure for the above pure aggregation case.

13

14

Case b)
Q(x,y) = 1
Fina time = 10s
In this case geometric discretization with exponential initial distribution
was considered.
The following figure shows the initial, final distributions and the second
volume consistency figure for the above pure aggregation case.

15

16

Case c)
Q(x,y) = x+y
Fina time = 10s
In this case geometric discretization with exponential initial distribution
was considered.
The following figure shows the initial, final distributions and the second
volume consistency figure for the above pure aggregation case.

17

Case c)
Q(x,y) = x+y
Fina time = 10s
In this case geometric discretization with exponential initial distribution
was considered.
18

The following figure shows the initial, final distributions and the second
volume consistency figure for the above pure aggregation case.

Case d)
Q(x,y) = x*y
Fina time = 10s
In this case geometric discretization with exponential initial distribution
was considered.
The following figure shows the initial, final distributions and the second
volume consistency figure for the above pure aggregation case.

19

20

5. Conclusion and Discussions

In this work the method of class as a robust technique to solve the
Population Balance Equation was introduced.
Case studies for Pure Breakage and Pure Aggregation case was solved
with the method. The Accuracy of the solution was shown using the
second moment.
Although the results shown in this work had good degree of satisfactory,
but some cautions should be considered to have a good answer in PBE
problem. Good discretization is of high value of importance. Also, a
suitable initial normal distribution is important. Due to characteristics of
numerical technique the initial distribution is very important to have
good
result.
As a suggestion for future works, the moving pivot technique and
growth, nucleation problems can be studied.

Acknowledgment
The author of report gratefully acknowledge Professor Argimiro(UFRJ),
Professor Paulo(UFRJ), Professor Ramikrishna(University of perdue),
Professor Kumar(University of Aberdeen) and Dr. Viviane (Engepol) for
their technical supports.

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Appendix A: Matlab code

In this work, Matlab software was used for programming. Seven m-files
comprise the programs which are:
-

Beta
calculate_agg
methodofclass
methodofclass_diff
ncalculator_br
Phi
Teta

The task of each of the m files are described in follow

- Beta:
This function calculates the value of beta, which is appeared in equation
(11) related to birth breakage term.

- calculate_agg
This function calculates the parameters needed for calculation of birth
aggregation term.

- methodofclass:
This is the main m-file of the program. The initial size distribution and
the discretization scheme is determined. Then the parameters of the
ordinary differential equation (ODE) is set. The ODE is solved using the
methodofclass_diff function. And finally the results are shown via an
animation image.

- methodofclass_diff:
This function calculates the differentials needed to solve the ODE in
methodofclass m_file. In fact this function calculates the differential of
the birth breakage, death breakage, birth aggregation and death
aggregation to form the equation (23).

22

- ncalculator_br:
This function calculates the value of n, which is appeared in equation
(18) related to birth aggregation term based on the equation (20).

- Phi:
This function calculates the value of phi, which is appeared in equation
(18) related to birth aggregation and (22) related to death aggregation
terms.

- Teta:
This function calculates the value of teta, which is appeared in equation
(11) related to birth breakage and (16) related to death breakage terms.

Reference
Ramkrishna, D.: Population Balances: Theory and Applications to
Particulate Systems in Engineering, Academic Press, 2000
Smit, D.J, Simulation and Inverse Problems in Aggregation, PhD Thesis, Dept. of
Chemical Engineering, University of Cambridge, Cambridge, U.K. (1995).
Gelbard, F., and J. H. Seinfeld, Numerical Solution of the Dynamic Equation for
Particulate Systems, J. Comp. Phys., 28, 357 (1978).
Nicmanis, M., Finite-Element Methods for Steady-State Population
Balance Equations, AIChE Journal, Vol. 44, No. 10, (1998)
Diemer, R. B., 2003, Population Balance Modeling: Solution Techniques
& Applications Principal Division Consultant DuPont Engineering Research
& Technology
Hulburt, H. M., and S. Katz, Some Problems in Particle Technology. A Statistical
Mechanical Formulation, Chem. Eng. Sci., 19, 555 (1964).
Prasher, C. L., Crushing and Grinding Process Handbook, Wiley, New York (1987).

23

Ramkrishna, D.: On the solution of population balance equations by

discretization-I. A fixed pivot technique, Chem. Eng. Sci., Vol. 51, No. 8, pp.
1311-1332 (1998) (1996).
Mitre. F & Paulo L.C. Droplet breakage and coalescence models for the flow of water-inoil emulsions through a valve-like element, chemical engineering research and design 92
2493-2508 (2014)
Marchisio, D.L., Vigil, R.D., Fox, R.O., 2003. Implementation of the
quadrature method of moments in CFD codes for aggregation-breakage
problems. Chem. Eng. Sci. 58, 33373351.

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