Sistemas de Control

Isothermal Chemical Reactor

Douglas A. Plaza Guingla, Ph.D.

Faculty of Electrical and Computing Engineering (FIEC)

Escuela Superior Politécnica del Litoral (ESPOL)

June 19, 2020

douplaza@espol.edu.ec (FIEC-ESPOL) Sistemas de Control 1 / 22

Outline

1 Introduction

2 Non-linear Model

3 Linearized Model

4 Simulation

douplaza@espol.edu.ec (FIEC-ESPOL) Sistemas de Control 2 / 22

Outline

1 Introduction

2 Non-linear Model

3 Linearized Model

4 Simulation

douplaza@espol.edu.ec (FIEC-ESPOL) Sistemas de Control 3 / 22

Isothermal Chemical Reactor

The dynamics of a chemical reaction within a

Continuous Stirred Tank Reactor (CSTR) is
modelled based on the mass/material balance
and component material balance. The figure
shows a real CSTR as to have an idea of the
industrial process which will be seen in this
example.

douplaza@espol.edu.ec (FIEC-ESPOL) Sistemas de Control 4 / 22

Isothermal Chemical Reactor

The PI&D diagram of the industrial process is

depicted in the figure. The process consists of
the reaction between reactant A, with a
concentration given by CA (t ), which is
Fi
Ethylene Oxide (EO ) and reactant B which is CAi
water in large excess. Both reactants generate
the product P, with a concentration CP (t )
which is Ethylene Glycol (EG). Some
F
assumptions are made such as that the
CA CB CP
temperature is constant (isothermal) and the
water do exists in large excess.

douplaza@espol.edu.ec (FIEC-ESPOL) Sistemas de Control 5 / 22

Outline

1 Introduction

2 Non-linear Model

3 Linearized Model

4 Simulation

douplaza@espol.edu.ec (FIEC-ESPOL) Sistemas de Control 6 / 22

Modelling the reactor

The stoichiometric equation is given by:

A+B → P

The overall mass balance, considering a perfectly mixed tank, is given by:

dV (t )ρ
= fi (t )ρi − f (t )ρ
dt
The liquid-phase density is not a function of concentration thus the densities
are equal at the inlet and outlet. The expression is the following:

dV (t )
= fi (t ) − f (t ) (1)
dt

douplaza@espol.edu.ec (FIEC-ESPOL) Sistemas de Control 7 / 22

Modelling the reactor
Work in molar units when writing balances in chemical reactions due to the
material concentrations. CA and CP are molar concentrations of components A
and P [moles/volume] respectively. The component material balance
equations are:
dV (t )CA (t )
= fi (t )CAi − f (t )CA (t ) + V (t )rA (t ) (2)
dt
dV (t )CP (t )
= −f (t )CP (t ) + V (t )rP (t ) (3)
dt
where rA and rP represent the rate of generation of species A and P per unit
volume. CAi is the concentration of species A in the inlet flow. Considering
large excess of water (component B), thus its concentration does not change
significantly, and the reaction rate is first order with respect to the
concentration of ethylene oxide,

rA (t ) = −kCA (t )

where k is the reaction rate constant, the minus sign indicates that A is
consumed in the reaction.
douplaza@espol.edu.ec (FIEC-ESPOL) Sistemas de Control 8 / 22
Modelling the reactor
Each mole of A reacts with a mole of B (from the stoichiometric equation) and
produces one mole of P (per unit volume) is:

rP (t ) = kCA (t )
dVCA
Expanding the expression dt
:

dV (t )CA (t ) dCA (t ) dV (t )
= V (t ) + CA ( t ) (4)
dt dt dt
The dynamics concentration of A is derived by combining equation 1, with
equation 2 and equation 4 as follows:

dCA (t ) fi (t )
= (CAi − CA (t )) − kCA (t ) (5)
dt V (t )
Similarly, the concentration of P is obtained by combining equation 1 with 3
and 4.
dCP (t ) fi (t )
=− CP (t ) + kCA (t )
dt V (t )
douplaza@espol.edu.ec (FIEC-ESPOL) Sistemas de Control 9 / 22
Modelling the reactor

The three equations governing the isothermal reactor are:

dV (t )
= fi (t ) − f (t )
dt
dCA (t ) fi (t )
= (CAI − CA (t )) − kCA (t )
dt V (t )
dCP (t ) fi (t )
= − CP (t ) + kCA (t )
dt V (t )

As it can de seen, the model of the reactor in this case is represented by three
differential equations, two of them are non-linear.

douplaza@espol.edu.ec (FIEC-ESPOL) Sistemas de Control 10 / 22

Modelling the reactor

We will consider that the there is a loop in the system which is closed in order
to regulate the level of the reactor. In closed-loop, the volume V (t ) remains
constant V , thus, the system is represented by the following two differential
equations.

dCA (t ) F (t )
= (CAI − CA (t )) − kCA (t )
dt V
dCP (t ) F (t )
= − CP (t ) + kCA (t )
dt V

where F (t ) is the inlet flow, CA (t ) is the concentration of component A , and

CP (t ) is concentration of the product P.

douplaza@espol.edu.ec (FIEC-ESPOL) Sistemas de Control 11 / 22

Outline

1 Introduction

2 Non-linear Model

3 Linearized Model

4 Simulation

douplaza@espol.edu.ec (FIEC-ESPOL) Sistemas de Control 12 / 22

Model Linearization
The equations can be represented as two non-linear functions which depends
on two and three variables respectively, according to:

dCA (t ) F (t )
= f (F (t ), CA (t )) = (CAI − CA (t )) − kCA (t )
dt V
dCP (t ) F (t )
= f (F (t ), CP (t ), CA (t )) = − CP (t ) + kCA (t )
dt V
the linear approximation of non-linear two-variables functions is:

∂ f (.) ∂ f (.)
f (x , y ) ≈ f (xss , yss ) + |xss ,yss (x − xss ) + |x ,y (y − yss )
∂x ∂ y ss ss
∂ f (.) ∂ f (.)
f (x , y ) − f (xss , yss ) = |xss ,yss (x − xss ) + |x ,y (y − yss )
∂x ∂ y ss ss

where x (t ) − xss are referred to as deviation variables. A deviation variable has

a value of zero as initial condition. Linearized systems are valid only for values
of the variable x (t ) in the proximity of the operating point xss .
douplaza@espol.edu.ec (FIEC-ESPOL) Sistemas de Control 13 / 22
Model linearization

the linearization of the first equations of the reactor is developed below:

d (CA (t ) − CAss )
= f (F (t ), CA (t )) − f (Fss , CAss )
dt
d (CA (t ) − CAss ) ∂ f (.)
= |F ,C (F (t ) − Fss ) . . .
dt ∂ F ss Ass
∂ f (.)
... + |F ,C (CA (t ) − CAss )
∂ CA ss Ass
d (CA (t ) − CAss )
V = (CAI − CAss )(F (t ) − Fss ) . . .
dt
. . . −(Fss + kV )(CA (t ) − CAss )

douplaza@espol.edu.ec (FIEC-ESPOL) Sistemas de Control 14 / 22

 CA (s)
Linearization of the model: Transfer Function F (s )

For the sake of clarity, let’s consider x (t ) = x (t ) − xss . In words, from now on
the used variables are inherently deviation variables,thus:

dCA (t )
V = (CAI − CAss )F (t ) − (Fss + kV )CA (t )
dt
VsCA (s) = (CAI − CAss )F (s) − (Fss + kV )CA (s)
CA (s) (CAI − CAss )/V
=
F (s ) s + (kV + Fss )/V
CA (s) K1
=
F (s ) s + K2

According to the transfer function, CA (t ) exhibits a first order response for

changes in the input F (s).

douplaza@espol.edu.ec (FIEC-ESPOL) Sistemas de Control 15 / 22

 CP (s)
Linearization of the model: Transfer Function F (s )

The linearized equation of the product concentration CP (t ) is obtained by

applying the same procedure as with CA (t ):

dCP (t )
V = −CPss F (t ) − Fss CP (t ) + kVCA (t )
dt
VsCP (s) = −CPss F (s) − Fss CP (s) + kVCA (s)
K1
VsCP (s) = −CPss F (s) − Fss CP (s) + kV F (s)
s + K2
CP (s) −(CPss s + (CPss K2 − kVK1 ))
=
F (s) (Vs + Fss )(s + K2 )

The obtained transfer function has some interesting features. First, the
response of CP (t ) is over-damped since the system has two real poles.
Second, the system has a zero and the system has negative gain which
means that for positive changes in the input F (t ), the output response exhibits
negative changes.

douplaza@espol.edu.ec (FIEC-ESPOL) Sistemas de Control 16 / 22

Outline

1 Introduction

2 Non-linear Model

3 Linearized Model

4 Simulation

douplaza@espol.edu.ec (FIEC-ESPOL) Sistemas de Control 17 / 22

Operating points

The table shows the values of the operating points/steady states of the system
variables.
Names Values description
X 80 % Conversion from EO to EG
k 0.311 [1/min] reaction rate constant
V 98.65 [ft3 ] volume
Fss 7.67 [ft3 /min] feed-stream flow
CAi ss 0.5 [lbmol/ft3 ] Feed-stream concentration
CAss 0.1 [lbmol/ft3 ] Reactant concentration EO
CPss 0.4 [lbmol/ft3 ] Product concentration EG

douplaza@espol.edu.ec (FIEC-ESPOL) Sistemas de Control 18 / 22

Simulation: Nonlinear model implemented in SIMULINK

douplaza@espol.edu.ec (FIEC-ESPOL) Sistemas de Control 19 / 22

Simulation: Linearized model in matlab script

%linear model
Finit = 8; % [ft^3/min] initial inlet flow in the step s
Ffinal = 10; %0.0817*102.9; % [ft^3/min] final value of th
deltaF=Ffinal-Finit;
t1=0:10/52:20;
K1=(CAi-CA0)/V;
K2=(k*V+Finit)/V;
s=tf('s');
G1=K1/(s+K2);
[Yca,t1]=step(deltaF*G1,t1);
G2=-((CP0*s)+((CP0*K2)-(k*V*K1)))/(((V*s)+Finit)*(s+K2));
[Ycp,t1]=step(deltaF*G2,t1);
%plot results
figure(1)
plot(t,CA,t1,Yca+CA0)
legend('CA-nonlinear','CA-linear')
figure(2)
plot(t,CP,t1,Ycp+CP0)
legend('CP-nonlinear','CP-linear')

douplaza@espol.edu.ec (FIEC-ESPOL) Sistemas de Control 20 / 22

Concentration of reactant A response to step change in the
inlet flow F (t ) from 8 to 10 ft3 /min.

douplaza@espol.edu.ec (FIEC-ESPOL) Sistemas de Control 21 / 22

Concentration of product P response to step change in the
inlet flow F (t ) from 8 to 10 ft3 /min.

douplaza@espol.edu.ec (FIEC-ESPOL) Sistemas de Control 22 / 22