PROCESS

DYNAMICS &
CONTROL
By:
RALP JAYSON L. ALDAY
ChE - 4202

THE DEVELOPMENT
OF A MATHEMATICAL
MODEL
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OUTLINE
Additional Examples of
Mathematical
Modeling
Modeling Difficulties

ADDITIONAL EXAMPLES OF
MATHEMATICAL MODELING
Example 1. Mathematical model of a
CSTR
Consider a continuous stirred tank
reactor system. A simple reaction A
B takes place in the reactor, which
is in turn cooled by a coolant that
flows through a jacket around the
reactor.
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ADDITIONAL EXAMPLES OF
MATHEMATICAL MODELING
The fundamental dependent
quantities for the reactor are:
1. The total mass of the reacting
mixture in the tank,
2. The mass of chemical A in the
reacting mixture in tank, and
3. The total energy of the reacting
mixture in the tank.
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ADDITIONAL EXAMPLES OF
MATHEMATICAL MODELING
Apply the conservation principle on
the three fundamental quantities:
1. Total mass balance
2. Mass balance on component A
3. Total energy balance

ADDITIONAL EXAMPLES OF
MATHEMATICAL MODELING
Total Mass Balance

Mass Balance on Component A

ADDITIONAL EXAMPLES OF
MATHEMATICAL MODELING
Total Energy Balance

The total energy of the reacting mixture

is E = U + K + P
where U is the internal energy, K the
kinetic energy and P the potential
energy of the reacting mixture.
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ADDITIONAL EXAMPLES OF
MATHEMATICAL MODELING
Assume the reactor is not moving:
E = U + K + P [ kinetic &
potential energies are zero ]

For liquid systems:

ADDITIONAL EXAMPLES OF
MATHEMATICAL MODELING
Characterize Total Mass
We need the density of the reacting
mixture and its volume, V. The density will
be a function of the concentrations a and b
and of the temperature T. Quite often the
dependence of density on concentration
and T is weak and the density can be
considered constant as the reaction
proceeds.
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ADDITIONAL EXAMPLES OF
MATHEMATICAL MODELING
Characterize the Mass of Component A
In this process, concentration of A and
volume are considered state variables.
Characterize the Total Energy
From thermodynamics, the enthalpy of a
liquid system is a function of the
temperature and the composition of the
liquid system.

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ADDITIONAL EXAMPLES OF
MATHEMATICAL MODELING

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ADDITIONAL EXAMPLES OF
MATHEMATICAL MODELING
Summary:
Output variables: V, Ca, T
Input variables: Cai, Fi, Ti, Q, F (when
feedback control is used)
Disturbances: Cai, Fi, Ti
Manipulated variables: Q, F (occasionally
Fi or Ti)
Constant parameters: density, Cp, -Hr,
ko, E (activation energy), R
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ADDITIONAL EXAMPLES OF
MATHEMATICAL MODELING
Example 2. Mathematical model of a mixing process
Two streams 1 and 2 are being mixed in a well stirred
tank, producing a product stream 3. Each of the two feed
streams is composed of two components A and B, with
molar concentrations ca1, cb1 and ca2, cb2, respectively.
Let also F1 and F2 be the volumetric flowrates of the two
streams (ft3/min, m3/min) and T1, T2 their corresponding
temperatures. Finally, let ca3, cb3, F3 and T3 be the
concentrations, flowrate and temperature of the product
stream. A coil is also immersed in the liquid of the tank
and it is used to supply or remove heat from the svstem
with steam or cooling water.

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MODELING DIFFICULTIES
The modeling examples
discussed in the previous
sections should have alerted the
reader to a series of difficulties
that one encounters in his efforts
to develop a meaningful and
realistic mathematical description
of a chemical process.
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MODELING DIFFICULTIES
Example 1. Considering the mathematical
modeling of the CSTR
The following difficulties arise:
Determine with the desired accuracy the values
of various parameters such as preexponential
kinetic constant, ko, the activation energy, E,
and the overall heat transfer coefficient, U.
Although the specific heat capacities, cp and
cpi have been considered constant, they are in
general functions of the temperature, T, and
the concentration, ca.
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MODELING DIFFICULTIES
Example 1. Considering the
mathematical modeling of the CSTR

During the operation of the

CSTR, scaling, fouling, etc. will
alter the value of the overall
heat transfer coefficient.

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MODELING DIFFICULTIES
Three Categories of the Difficulties
Encountered During Mathematical
Modeling:
Those arising from poorly understood
chemical or physical phenomena;
Those caused by inaccurate values of
various parameters; and
Those caused by the size and the
complexity of the resulting model.
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MODELING DIFFICULTIES
Poorly Understood Processes
Typical examples:
Multicomponent reaction systems with poorly
known interactions among the various
components and imprecisely known kinetics.
Vapor-liquid or liquid-liquid thermodynamic
equilibria for multicomponent systems.
Heat and mass interactions in distillation
columns with nonideal multicomponent
mixtures, azeotropic mixtures, etc.
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MODELING DIFFICULTIES
Example 2. Consider the fluidized
catalytic reactor shown

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MODELING DIFFICULTIES
Example 2
An oil feed composed of heavy hydrocarbon molecules
is mixed with catalyst and enters a fluidized bed
reactor. The long molecules react on the surface of the
catalyst and they are cracked into lighter product
molecules (like gasoline) which leave the reactor from
the top. While cracking is taking place , carbon and
other heavy uncracked organic materials are deposited
on the surface of the catalyst leading to its
deactivation. The catalyst is then taken into a
regenerator where the material deposited on its surface
is burned with air. The regenerated catalyst return then
to the reactor after it is mixed with fresh feed.
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MODELING DIFFICULTIES
In order to model the two units, the following
information must be available:
The reaction rate of the cracking process;
The rate with which carbon and heavy material are
deposited on the catalyst (this will determine the
rate of catalyst deactivation);
The dependence of the above two rates on the
temperature of the reactor and the quality of the
feed (light or heavy); and
The rate of combustion of the carbonaceous
material deposited on the catalyst, in the
regenerator, and its dependence on temperature.
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MODELING DIFFICULTIES
Imprecisely Known Parameters
The availability of accurate values for the
parameters of a model is indispensable for
any quantitative analysis of the behavior
of a process. Unfortunately, this is not
always possible. It should be pointed out
that the values of the parameters do not
remain constant over long periods of time.

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MODELING DIFFICULTIES
The Size and Complexity of a Model
In an effort to develop as accurate
and precise a mathematical model as
possible, the size and complexity of
the model increases significantly.

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MODELING DIFFICULTIES
Consider a distillation column with 20 trays,
a reboiler and a condenser:
2N + 4 = 2(20) + 4 = 44 differential
equations
2N + 1 = 2(20) + 1 = 41 algebraic equations
The size of the model for such simple
systems is already prohibitive. It is clear that
such an extensive modeling would lead to
cumbersome and hard to use models.

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END OF REPORT

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