TEACHING THE SIMULATION PROCESS IN AN UNDERGRADUATE

CHEMICAL REACTORS DESIGN COURSE

Enrique Arce-Medina
ESIQIE, Instituto Politcnico Nacional, Edif. 7, Unid. Prof. A.L.M., Mxico 07738 D. F., Mxico.
Email: earcem@yahoo.com.mx

ABSTRACT
Computer simulation in the classroom allows students to
make judgments and decisions based on logic, observations
and their knowledge of the real word. As part of an
undergraduate course in chemical reactors design at the
Chemical Engineering School (ESIQIE) of the National
Polytechnic Institute at Mexico City, we give the students a
problem assignment to simulate the process of
hydrogenation of fatty oils, using data from a real plant. In
order to help students understand more easily the concepts
being taught, mainly the practical value of simulation as a
chemical engineering tool, we choose a realistic example.
This paper outlines the use of the simulated process in the
teaching of modeling and simulation.

problem presented in this paper stressed the unsteady state

dynamics of a batch chemical reactor.
The study of sequential exothermic reactions poses
a particular problem in that the model equations for the
material and energy balances have no explicit analytic
solution. We have found that students obtain important
benefits from being able to see and use a computer
simulation of the reacting system which represents the
results in a manner easily understood. The modeling
strategy starts with deriving the energy balance equations of
different phases of the process, and then the model
parameters are tuned to give a minimum error between the
process and the model responses. To prepare the model
some background information is given and this is outlined
below.

KEY WORDS
Simulation, modeling, teaching, chemical reactors

2. Statement of the Problem

1. Introduction

It is required to develop a model and simulate the process of

hydrogenation of fatty oils. The process consists of several
sequential exothermic reactions which take place in a batch
reactor. The hydrogen is dispersed into the oil by means of a
sparger in the lower part of the vessel. In the recirculation
system, gas is withdrawn from the hydrogenation vessel,
purified, and recycled to the sparger together with fresh gas.
Triglycerides (vegetable oils) require partial
hydrogenation when used as feed stocks for edible oil
manufacture due to the high content of unstable fatty acid
chains with two or more carbon-to-carbon double bonds
(polyunsaturated). Polyunsaturates are prone to oxidation
under ambient conditions leading to off flavors and
polymerization, resulting in short shelf lives [1]. Fatty acids
composition of unprocessed oilseed oils is given in table 1.
In the process the double bonds of the fatty acid
chains are saturated with hydrogen. The objective is to
reduce levels of linolenic acid in fatty oils thus eliminating
problems of objectionable flavors and poor stability. A
catalyst is necessary for the reaction to take place. In the
liquid oil the small porous nickel catalyst particles are
suspended and the hydrogen gas is bubbled in the liquid.
From the liquid phase in the reactor samples can be taken.
The samples are analyzed by means of titration with an

The chemical reactors design course has been developed

and is taught by the author from the School of Chemical
Engineering at National Polytechnic Institute. This is a
required undergraduate course and its content includes
concepts of kinetics reaction, mass and energy balances in
reactors, design of chemical reactor under isothermal and no
isothermal conditions. During the course students must
acquire basic skills to deal with all phases of chemical
reactor design: data collection, construction of models using
mass and energy balances in reactors, curve fitting of
kinetics parameters, validation, analysis of results and
documentation. In order to attain this objective students are
required to participate in the solution of real problems as
small projects. Students are organized as self-directed
work teams of 4-5 to develop a project and are
responsible for planning and tracking their activities,
under the supervision of the teacher. One of the key
incentives for introducing the project-based approach into
the course was to stimulate excitement and interest of the
students and to motivate them to take an active role in
their own learning process rather than mainly focusing on
obtaining a satisfactory grade. In this way we force them to
integrate theory with practical applications, which is one of
the most valuable aspects of the course. The illustrated

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187

iodide solution, in order to determine the degree of

saturation.

2.2 Preheating of the unsaturated oil

The soybean oil is preheated in a heat exchanger
cylindrical vessel, using steam as heating media. The energy
balance for the pre-heating phase [2] is given by.

Table 1. Fatty acid composition, weight percent.

Cottonseed

Estearic

Peanut

Soybean

V Cp

Sunflower

2.24

3.2

3.87

4.11

Oleic

18.1

50.3

22.80

20.70

Linoleic

58.3

30.6

50.80

63.50

Linolenic

0.4

6.76

0.30

dTb
= WCp (Ti Tb ) + A1U 1 (Tm Tb )
dt

(1)

Where
W = the flow rate of oil,
Cp = average heat capacity of oil,
= density of oil,
A1 = heat exchange area of the preheater,
V = reactor volume,
U1 = heat transfer coefficient of the preheater,
Tb = oil temperature leaving the preheater
Ti = oil temperature entering the preheater
Tm = steam temperature.
t = time

In this study the alteration of fatty acids in soybeans is

considered. The acid chains contain different numbers of
olefinic double bonds, the most important are fatty acids
with eighteen carbon atoms, which are represented by
stearate (C18:0, saturated), oleate(C18:1, one double bond),
linoleate(C18:2, two isolated double bonds) and
linolenate(C18:3, three isolated double bonds). The reaction
starts with the hydrogenation of linolenate chains to
linoleate then oleate chains and avoids further
hydrogenation to stearate chains [3].

With the following assumptions:

a)

Every fluid is ideally mixed in the vessel

reactor
b) There is no heat loss to surroundings and, the
density and heat capacity of oil is constant.

k1
k2
k3
linolenic acid
linoleic acid
oleic acid
stearic acid

Since this study is concerned with modeling of a real plant,

some of the parameters in the model are not available, as it
is U1 and A1 in equation 1, so students have to investigate
how to determine these values. Data from the plant
concerning the preheating phase is related to the mean
duration time for the batch heating, which corresponds to 46
minutes and a final temperature of the oil around 212 F.
Students are requested to obtain adequate values
for the unknown parameters and perform sensitivity studies
of the model to variations in the parameters, any computer
language can be used, and we encourage the use of
commercial packages like the MATLAB for the simulation.
For the first simulation run the value of U1 was set
using data from the literature and adjusted in successive
simulations tests until the time to reach the temperature
required reconcile with that observed in the real plant. The
actual parameter fitting by trial and error is done by the
student which is an important element in learning the
validation process, which consists of comparing the model's
input-output behavior with that observed in the real system
to be modeled. The equation obtained is:

Each of these reactions is regarded as irreversible pseudo

first-order.
The behavior of the process will be simulated to
represent the transient period between plant start-up and the
heating period to achieve the temperature required to initiate
the reaction, followed by the hydrogenation reaction until
the desired conversion is attained to stop the reaction.

2.1 System Equations

We give the students a written statement of the process
description and objectives. We ask them to formulate and
validate the model with the equipment design specifications
and data constituting observations from the hydrogenation
plant. The construction of a valid mathematical model
demands the knowledge of the types of elements which are
present in the system, the changes occurring inside each
element and how these elements are interconnected. A
description of the equations to build the model is given next.
The hydrogenation process being modeled is
regarded as consisting of four sub processes; 1) the
preheating of the unsaturated oil while it is loaded to the
reactor, 2) the heating of the reactor contents to attain the
initiation temperature, 3) the hydrogenation reactions and
finally 4) the cooling of the products.

dT
= 0.507 (77.0 Tb ) + 1.11(356.0 Tb )
dt

(2)

Since the overall aim is to teach the student how to build a

model of a real process and validate it for study simulations,
we ask the student to proceed enriching the model in steps.

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The iodide index is determined as a function of

acids concentration in the soybean oil, using the equation by
Erickson et al [1] and the data of Table 2.

2.3 The heating of the oil

The next step is the heating up of the oil to the
temperature required to start the reaction, which is around
238 F. The time needed to achieve this temperature using
steam inside the reactor's jacket is around 63 minutes. Here
again no precise values of the model parameters are
available, so an empirical model is fitted using the
temperature difference between the steam and the reactor's
temperature instead of the mean log temperature [3].
dTb1
= 0.645(356 Tb1 )
dt

I Iodide =

Table 2. Soybean oil composition.

(3)

For the material and energy balances during the

reaction period, the students use the approach used in the
text book, for this type of consecutive reactions [4]. The
kinetic parameters are given in the literature [3] thus; the
modeling and data acquisition are not needed in this case.
The kinetic rate equations for each reaction are:

dC A = k1C A
dt
dC B =
k1C A - k 2 C B
rB =
dt
dC C =
k 2 C B - k 3 CC
rC =
dt
rD =

dC D =
k 3 CC
dt

(4)

Acid chain

Molecular
weight

Mole
percentage

No. of moles in
14,000 kg

Palmitic

254.5

11.0

5.951

Estearic

284.5

2.017

Oleic

284.4

23.5

11.898

Linoleic

280.4

53.5

26.961

Linolenic

278.4

7.0

3.52

The energy balance in the reactor is:

dT rA + rB + rC + rD
=
( H r )( I iodide )
dt
V Cp

(5)

Where
(7)

V = Volume of reactor,
-Hr = heat of reaction,
Iiodide = iodide index reduced per minute
= mixture density,
Cp = average soybean oil heat capacity.

CA = concentration of the linolenic acid

CB = concentration of the linoleic acid
CC = concentration of the oleic acid
CD = concentration of the stearic acid

2.5 The cooling of the mass products

Heat balance for the cooling phase, using cool

water at 70F follows the equation:

The rate constants are evaluated according to Chen et al [3]:

k 2 = 2 [exp( E 2 / T )]C 2

k3 = 3 [exp( E3 / T )]C3
Where

(12)

(6)

Where

k1 = 1 [exp( E1 / T )]C1

(11)

The hydrogenation is considered terminated when the iodide

index reaches the value of 110.

2.4 The hydrogenation of the oil

rA=

273.52 C A + 181.04 C B + 89.87 CC

50.348

b3Cp

(8)
(9)

dTb 3
= U 3 A3 Tlm
dt

(13)

With data from the plant the unknown parameters are

fitted to this equation to obtain:
dTb3 1.583(Tb3 226)
=
ln[(Tb3 140) / 162]
dt

(10)

T = reaction temperature
i = pre-exponential factor
Ei = activation energy

(14)

After the model is validated for each heating period of

the process, the equations are integrated in a single model
and simulated; figure 1 shows the temperature evolution for
the whole process and figure 2 shows the concentration
profiles of the hydrogenation run for each fatty acid.

The constants Ci are related to the pressure of

hydrogen gas in the reactor, the catalyst concentration and
the stirring power of the agitator.

189

the analysis and design of chemical reactors. The second

refers to the skill-based objectives that demand performance
of task sequences like enriching the model of a reactor in
steps by proposing and validating the structure and
parameters of the model and running the simulation.
In this way students learn, by active participation, that
modeling of a real plant and varying the parameters they can
obtain a great deal of information about the process under
study. The problem proposed allows the students to gain a
deep understanding of the simulation techniques.

400
350
300
T(F)

250
200
150
100
50
(b

(a)

0
0

25

50

75

(c)

100

125

(d

150

175

Time

Acknowledgement
The author is grateful for the financial support from the
Instituto Politcnico Nacional of Mexico.

Figure 1. Temperature evolution in the reactor.

The four segments of Figure 1, correspond to the
four phases of heat transitions in the reactor. Segment (a)
correspond to the preheating step, with a sharp increase of
temperature; segment (b) correspond to the step to heating
the reactor until a prescribed temperature is reached,
segment (c) correspond to temperature rise due to the
hydrogenation reaction, and segment (d) correspond to the
cooling step of the process.
In Figure 2, we can see how the unsaturated acid oil
concentrations change with time. The most notorious
change occurs for the linoleic and the oleic acids.

References
[1] Erickson, D.R. y Everett H. Pryde. Manual de
procesamiento y utilizacin del aceite de soya. American
Soybean Association and American oil chemist society.
1980.
[2] Brown, T.R. Heating and cooling in batch processes.
Chem. Eng., May 28, 1973.
[3] Chen, A.H., D.D. McIntire y R.R. Allen. Modeling of
reaction rate constants and selectivity in soybean oil
hydrogenation. Journal of Amer. Oil Chem. Soc., August
1981.

60
50

[4] Fogler, H S., Elements of Chemical Reaction

Engineering, third edition. Prentice Hall, 1999.

Mole %

40
linolenic
30

linoleic

20

oleic

10

stearic

0
0

20

40

60

Tim e (m in)

Figure 2. Concentration profiles of fatty acids.

3. Conclusion
A mathematically reactor model has been developed to
numerically simulate the dynamic behavior of a
hydrogenation reactor of fatty acids, for the purpose of
teaching the process of modeling and simulation to chemical
engineering students. Calibration and validation of the
model were conducted using data from a real plant. We
setup two educational objectives. The first one is related to
the knowledge that should be attained by the end of the
simulation project, namely the basic concepts to understand

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