Mathematical Modelling of Chemical Processes

CHE334 Instrumentation and
Process Control
Lecture 5
Chapter 4 Mathematical Modeling of
behavior of Chemical Process
By Dr. Maria Mustafa
Department of Chemical Engineering
Lecture Content
Mathematical Modeling of the behavior
of Chemical Process
Development of Mathematical Model
Modeling the Dynamics and static

Behavior of Chemical Process
Development of Mathematical
representation of the chemical and
physical phenomena.
Modeling the Dynamics and static

Behavior of Chemical Process
It requires concepts of
Thermodynamics
Kinetics
Transport phenomena
Its is a prerequisite to the design of its controller
Generally two approaches are used to analyze

of chemical process behavior with time
Experimental Approach
Theoretical Approach
Need of Mathematical Model of

Chemical Process
Mathematical Model of Process
In simplified way, to analyze how process

reacts to various input in the mathematical
form to provide it to the control designer.
Lets take Example of Feedforward controller
for system
How to change the manipulated variable to
cancel the effect of disturbances ?
Output = f ( disturbances )
Output = f ( manipulated variable )
Equating two equations we have
f ( disturbances ) - f(manipulated variable ) 0
State Variables and State Equations

State Variables : The characterizing variables that
define the fundamental quantities such as mass,
energy and momentum. Examples :Density, T, P,
Concentration and Flow rate
These state variables define the behavior of a
processing systems or we can say state of system.
The equation that relates the state variables
(dependent variable) to various independent
variables by some conservation principle applied
on the fundamental quantities are called state
equation. It constitute the mathematical model.
General Principle of Conservation

The principle of conservation of a quantity S states
that:

=

The quantity S can be on of the fundamental

quantitates
Total mass
Mass of individual components
Total energy
Momentum
Q
1
2
1
System
3
N
Ws
For total mass balance

()
=
Mass Balance on component

( ) ( )
=
=
Total enegry balance

() ( + + )
=
The above three equations are set of

differential equation that show how state
variables changes with time. This determines
the dynamic of variables.
If the state variable do not change with time
then process is at steady state i.e S per unit
time is zero and the equations results in a set
of algebraic equation.
Mathematical Model of Heat Tank

Fi, Ti
Fs
Assumptions
The momentum of
the heater remain
constant.
Tank does not move
so kinetic and
potential energy is
F, T
zero.
For liquid systen
dU/dt =dH/dt
Applying mass and energy balance around the

heater tank system
For total mass balance
()
=
()
=
Total energy balance

() ( + + )
=
= +
()
= +
Rate of change of Enthalpy = = =

Putting the H value in above equation we have
[ ]
=
=
+
()
= ( ) +
Summarize
State Equation
()
=
()
= ( ) +
State Variables : h,T

Output Variables : h,T
Input Variables
Disturbances : Ti, Fi
Manipulated Variables = Q,F, Fi
Static and Dynamic behavior of heated

stirred tank
Suppose heated tank system is at steady state ( nothing is changing )

After to time, the Ti change by 10 %, T at output will also change and
come to a new steady state vale. The new value of steady state can
be calculated by using initial Condition that T(t=0)=Ts ( known )
Ts
Temperature
Temperature
New steady state
to
Time
Ts
New steady state
to
Time
Suppose that heated tank system is at steady state ( nothing is

changing )
After to time, the Fi change by 10 %, T and h both at output will
also change and come to a new steady state vale. The new value
of steady state can be calculated by using initial Condition that
T(t=0)=Ts ( known) and h(t=0)=hs ( known) .
Ts
Height of tank
Temperature
New steady state
to
Time
hs
New steady state
to
Time
Additional Elements of the

Mathematical Models
In addition to balance
equations, additional
thermodynamic equilibria,
reaction rates, transport
rates relationships for heat,
mass, momentum etc are
required. These
relationships are needed to
complete mathematical
modeling and can be
classified as follows
1. Transport Rate
Equations
2. Kinetic rate
Equations
3. Reaction and
phase equilibria
relationships
4. Equation of state
Dead Time
Whenever an input variable of a system changes,

there is a time interval ( short or long) during which
no effect is observed on the output variable of the
system. This time interval is called dead time,
transportation lag, or pure delay, or distancevelocity lag.
Curve A
Curve B
td
Flow of incompressible non-reacting liquid

through a thermally isolated pipe
Tin
Delay Response of exit temperature to inlet Temperature
Tout
Mathematical model development of

Continuous stirred tank Reactor
cA, Ti, Fi
Tco, Fc
Tci, Fc
cA T, F
Chemical Process Operation
A + B
---> C ( exothermic reaction)
24
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Modeling Considerations for Chemical
Process

Mathematical Modelling of Chemical Processes

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What are the two main approaches used to analyze chemical process behavior over time?

What are the two main approaches used to analyze chemical process behavior over time?

What are state variables and state equations?

What are state variables and state equations?

CHE334 Instrumentation and

Modeling the Dynamics and static

Modeling the Dynamics and static

Its is a prerequisite to the design of its controller

Generally two approaches are used to analyze

Need of Mathematical Model of

In simplified way, to analyze how process

State Variables and State Equations

General Principle of Conservation

The quantity S can be on of the fundamental

For total mass balance

Mass Balance on component

Total enegry balance

The above three equations are set of

Mathematical Model of Heat Tank

Applying mass and energy balance around the

Total energy balance

Rate of change of Enthalpy = = =

State Variables : h,T

Static and Dynamic behavior of heated

Suppose heated tank system is at steady state ( nothing is changing )

New steady state

Suppose that heated tank system is at steady state ( nothing is

New steady state

Additional Elements of the

Whenever an input variable of a system changes,

Flow of incompressible non-reacting liquid

Delay Response of exit temperature to inlet Temperature

Mathematical model development of

Chemical Process Operation

---> C ( exothermic reaction)

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