Process Automationn

CHEM-E7140

Tutorial 5: Creating dynamic models

Contents
1
1 Exercise V - Problem Statements...........................................................................................................2
1.2 Nonisothermal CSTR...................................................................................................................3

2 Extras....................................................................................................................................................5

3 Exercise IV - Problem Solutions.............................................................................................................6

3.1 Series of CSTRs............................................................................................................................6
3.2 Nonisothermal CSTR...................................................................................................................8

Introduction

This tutorial deals with Continuous stirred tank reactors (CSTRs), which are used in many chemical processes. In
a CSTR one or more fluid reagents are introduced into the tank reactor with a mixer while the reactor effluent is
continuously. Often these mixing vessels are heated, either by a coil or a jacket surrounding the vessel. For
example, a mixing vessel may serve as a chemical reactor where two components are reacted to produce one
or more products. Often this reaction must occur a certain temperature to achieve a desired yield. The
temperature in the vessel is maintained by varying the flow rate of a fluid through the jacket or coil.

The aim of this tutorial is:

Develop the mathematical models for CSTR systems.

Run dynamic simulations for the systems.
Investigate how the temperature affects the process.

1 Exercise IV - Problem Statements

1.2 Nonisothermal CSTR

Let us consider the stirred tank reactor in Figure 2, where the tank inlet stream is received, for instance, from
another process unit. An exothermic, irreversible reaction is carried out and a cooling fluid is circulated through
the jacket to transport away the heat generated in the reaction.

2
 Figure 2 Jacketed stirred tank reactor

The reaction follows the Arrhenius' kinetics:

EA

k k0e RT ,

where the pre-exponential factor and the activation energy is E A 200 J / mol .

The heat generated in the reaction is: QG = kVCa

The heat transferred from the reactor to the cooling liquid is Q = -UAH(T-Tj), where AH = 4V/D, where D is the
diameter of the reactor.

We make the following assumptions:

The reaction is assumed to occur at constant pressure so the effect of vaporization can be excluded, i.e.,
the heat capacity of the reaction mixture and the densities are assumed to be independent of the
temperature.
The liquids are constant with constant density and heat capacity.
The tank inlet flow rate, tank inlet concentration and tank inlet temperature are constant inputs.
The behavior of the valve is described by the equation: F1 K V (V Vmin ) , where K V is the
discharge coefficient ( K V 2) and Vmin 1m 3 is the minimum value of volume.
Changes in kinetic or potential energy are negligible and can be excluded from the model.
Enthalpy of the liquids in the reactor as well as in the jacket is only function of temperature.
Concentration of B is not of interest, only A is considered

Build a Simulink model describing the system given the following parameters:

Parameters
Description Variable Value
Pre-exponential factor k0 0.5
Activation energy EA 0.12 kJ/mol
Molar gas constant R 8.314 J/molK

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Density 1000 kg/m3
Density of cooling liquid j 1000 kg/m3
Heat capacity Cp 4.19 kJ/(kg*K)
Heat capacity of cooling liquid Cj 4.19 kJ/(kg*K)
Heat transfer coefficient U 8 kW/m2K
Diameter of the tank D 2.75 m
Volume of the cooling jacket Vj 1 m3
Temperature of the cooling liquid flow Tj,in 30 C
Discharge coefficient KV 2
Minimum volume of the reactor Vmin 1
Reaction enthalpy 50 kJ/mol
Initial conditions
Description Variable Value
Volume V0 2.5 m3
Concentration of A Ca0 1.8 mol/m3
Temperature of the reactor T0 30 C
Temperature of the cooling jacket Tj0 30 C
Inputs
Description Variable Value
Inlet flow Fin 3 m3/min
Inlet flow concentration Ca,in 1.8 mol/m3
Inlet cooling flow Fj,in 0.8 m3/min

Set the simulation time to 120 minutes and simulate the following step changes:
At t =20, a step of 1 m3/min in Fin.
At t = 40, a step of 0.4 mol/m3 in Ca,in
At t = 60, a step of 5 C in Tin
At t = 80, a step of -0.4 m3/min in F j,in

4
3 Exercise IV - Problem Solutions
3.2 Nonisothermal CSTR

Mathematical Model

To describe the dynamic behavior the system mass, component and energy balance equations must be
developed.

Mass Balance

Without considering the reaction and with the assumption of constant density, the basic mass balance
expression for the system is given by:

d (V )
Fin F (1)
dt

Component Balance

For the considered reaction:

AB

where the component A reacts irreversibly to form component B with a first order reaction, we have:

Re actionRate kC A

The negative sign implies that disappearing because the reaction. Considering the effect of temperature on
the reaction rat , the component balance is given by:

E
d (VC A ) A
C A, in Fin C A F VC A k 0 e RT (2)
dt

Energy Balance

The reaction is assumed to be exothermic. A cooling jacket is used to remove any heat generated by the
reaction. The energy balance is given by the following terms:

o Rate of flow energy in/out. This is given by the mass flow ( F ) the specific heat

(C p ) the temperature difference (T in T) .

o Heat of reaction. This is the difference in energy required to break the bonds in the reactants
when compared to the energy required to break the bounds in the products. The heat of
reaction is negative for an exothermic reaction and positive for an endothermic reaction.

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 o Rate of heat transfered. This is the heat transfered from the jacket to the tank and it is
governed by Q UA(T T j ) .
o Rate of change of energy. When deriving a model that is to be used to study process dynamics,
the energy balance is generally balance is generally posed in terms of ``rate of change of
temperature with respect to time''.

Summarizing, we have:

E
d (VT ) A
C p C p ( FinTin FT ) VC A k0 e RT UA(T T j ) (3)
dt

Energy balance for the jacket

When modeling the behavior of the jacket, it is assumed that the flow of the cooling water is constant in which
case also the amount of the water in the jacket is constant. The energy flow are taken into consideration,
assuming that the density of the water and the heat capacity are constants. The heat accumulating into the
jacket is not taken into consideration in this case the heat-transfer area is assumed to be the same on the jacket
and on the reactor side, Also the heat-transfer coefficient is assumed to be equal on both sides of the heat-
transfer area. According to these assumptions:

dT j
jV j C p , j j C p , j F j (T j ,in T j ) UA(T T j ) (4)
dt

Checking the degrees of freedom, we see that there are four equations, from Equation (1) to (4) and five
unknows: and . This means that we have missed one equation. In fact, we also know that there
exists a hydraulic relationship between the reactor holdup and the flow out of the reactor:

F KV (V Vmin ) (5)

Simulink Model

The Simulink model for the considered system is reported in Figure 7.

6
 V
1
s
F_in
Add Integrator Scope

Fcn
F
Kv*(u-Vmin)

Product1

VCa Ca
1
s
Product Divide Scope1
Ca_ in Integrator1
Add1
Product2

Fcn1

k0*exp(-Ea/(R*1000*(u+273.15)))

FT
-K- T
VT
Product3 Gain
1
s
Divide1 Scope2
Integrator2
-K-
Product4 F0T0
T_in Gain2 Add2

Product5

Add5

-K- Tj
1
1/Vj Gain1 s
Integrator3 Scope3
Fj_ in Gain3 Product6
Add4
Fcn2

Tj_in-u

Figure 7 Stirred tank- Simulink layou t