MODELLING MODELLING

EXAMPLES IN
EXAMPLES FOR DEMONSTRATIN
G APPLICATION
LUMPED PARAMETER OF PRINCIPLES
SYSTEMS OF MODELLING
 ◼Example 2: Isothermal CSTR
◼Example 3: Other forms of Isothermal
Reactions
• Irreversible Series Reactions
• Reversible Simultaneous Reaction
CONTENTS
◼Example 4: Modelling of Cascade
Tanks
◼Example 5: A Non-isothermal Heating
Tank
◼Example 6: A Non-Isothermal CSTR
 ◼The continuous stirred-tank reactor (CSTR),
also known as back-mix reactor or mixed
flow reactor (MFR), or a continuous-flow
stirred-tank reactor (CFSTR),
EXAMPLE 2: AN ◼It is a common model for a chemical reactor
ISOTHERMAL in chemical engineering.
CSTR ◼The mathematical model works for all fluids:
liquids, gases, and slurries.
◼The behavior of a CSTR is often
approximated or modeled by that of an
ideal CSTR, which assumes perfect mixing.
 ◼ In a perfectly mixed reactor, reagent is
instantaneously and uniformly mixed
throughout the reactor upon entry.
Consequently, the output composition is
identical to composition of the material inside
EXAMPLE 2: AN the reactor, which is a function of residence
ISOTHERMAL time and reaction rate.
CSTR ◼ The CSTR is the ideal limit of complete
mixing in reactor design, which is the
complete opposite of a plug flow reactor
(PFR). In practice, no reactors behave ideally
but instead fall somewhere in between the
mixing limits of an ideal CSTR and PFR.
EXAMPLE 2: AN
ISOTHERMAL
CSTR

Cross-sectional diagram of a CSTR.

EXAMPLE 2:
STATEMENT OF ◼  

PROBLEM
 ◼perfect or ideal mixing
◼closed boundaries
◼constant fluid density (valid for most liquids;
valid for gases only if there is no net change
EXAMPLE 2: in the number of moles or drastic
ASSUMPTIONS temperature change)
◼isothermal conditions, or constant
temperature (k is constant)
◼All reactant A is converted to products via
chemical reaction
EXAMPLE 2: CB
MODELLING ◼The set-up is as shown above.
◼The number of moles of reactant A in the reactor,
NA = CA xV.
◼The molar flow rate inlet of species A,
FAi = qin x CAin
◼The molar flow rate outlet of species A,
 ◼ Applying the Continuity law:

(10)

EXAMPLE 2: ◼ Eqn. (10) implies that

 
MODELLING
, V = constant

◼ Applying component continuity equation,

◼ Integral component balance on number of
moles NA of species A per time in a reactor of
volume V:
 (11)
(12)

EXAMPLE 2: where and

MODELLING for the given 1st-order reaction.
So, Equation (11) becomes

(13)
 • In a more simplicity way, Eqn. (13) is
expressed as

(14)

• Similarly for component B, we have

EXAMPLE 2:
(15)
MODELLING
• Where,

• More generally, Eqn. (14) is written as

(16)
 • Eqn. (16) is now of the form:

(17)

• Equation (17) is a familiar equation in

mathematics and engineering.
EXAMPLE 2:
MODELLING • The model equation for the 1st-order CSTR
problem is given by Equations (14) and (15).

• Equations (14) and (15) will be solved for

and subject to the initial conditions:
and
 • For the same CSTR modelled in the previous
Section, we consider the following reaction
models and see how it will affect the nature of
the model Equation.
a) Irreversible series reaction:
EXAMPLE 3:
OTHER FORMS OF
REACTIONS IN b) Reversible simultaneous reaction:
ISOTHERMAL
CSTR
For both (a) and (b), the modelling procedures are
the same. The only difference is the generation
term in Eqn. (11), i.e. evaluation of reaction rate
• 1st-order reaction takes place as before
 a) For the irreversible series reaction:

(i)

EXAMPLE 3: (ii)
OTHER FORMS OF
REACTIONS IN (iii)
ISOTHERMAL • Using these reaction rates (i), (ii) and (iii)
CSTR in Eqn. (11) we have the model
Equations for CSTR:
Component A

(18)
 Component B

(19)

EXAMPLE 3: and
OTHER FORMS OF Component C
REACTIONS IN
ISOTHERMAL
(20)
CSTR

• Equations (18), (19) and (20) are the

required model Equations for the series
irreversible reactions
 b) For the reversible simultaneous reaction:

(iv)

EXAMPLE 3: (v)
OTHER FORMS OF
REACTIONS IN (vi)
ISOTHERMAL • Using these reaction rates (iv), (v) and (vi)
CSTR in Eqn. (11), we have the model equations
for CSTR:
Component A

(21)
 Component B

(22)

EXAMPLE 3: and
OTHER FORMS OF Component C
REACTIONS IN
ISOTHERMAL
(23)
CSTR

• Equations (21), (22) and (23) are the

required model Equations for the reversible
simultaneous reactions
 • Cascade Tank system is an arrangement of
tanks in series. It’s used to model a higher
order ordinary Differential equation as a set
of first-order ODEs.
Unknown variables: 6

1
EXAMPLE 4: Expected Equations: 6
MODELLING OF
CASCADE TANKS 2

3
 • Assumptions for the cascade system:
▪ The tanks in the set-up have cross-sectional
areas, A1, A2, A3,respectively
▪ Assumed to be perfectly mixed and all the tanks
have uniform density,

EXAMPLE 4: • Applying total continuity equation

MODELLING OF
Tank 1
CASCADE TANKS

(23)
• Using in (23), we have
 (24)

• Similarly we obtain for Tank 2 and Tank 3 as

Tank 2

EXAMPLE 4: (25)
MODELLING OF
CASCADE TANKS Tank 3

(26)

Using in Eqns. (24) –

(26), we have
 (27)

• Similarly we obtain for Tank 2 and Tank 3 as

(28)
EXAMPLE 4:
and
MODELLING OF
CASCADE TANKS
(29)

• Equations (27) – (29) are the resulted

equations from the application of total
continuity equation
 • Applying component continuity equation to
the cascade problem, we have
• Tank 1 0

EXAMPLE 4:
MODELLING OF • Since there’s no reaction taken place, the
CASCADE TANKS generation term = 0, so the model is
obtained as

(30)
• Similarly, we obtain for Tank 2 and Tank 3
 • Tank 2

(31)

• Tank 3
EXAMPLE 4:
(32)
MODELLING OF
CASCADE TANKS
• Equations (30) – (32) constitute component
material balance equations for the cascade
tanks.
• So, Eqns. (27) – (29) and (30) – (32)
constitute the transient (dynamic) model
equations for the entire cascade system
 Summary
• There are six unknowns as there are six
model equations formed. So, the degree of
freedom is zero and the principle of
mathematical consistency is satisfied.
EXAMPLE 4:
MODELLING OF • The model equations are each of 3rd-order
CASCADE TANKS differential equations for obtaining h(t) and
C(t) for the cascade system.

• All the modelling in Examples (1) – (4)

demonstrate application of Mass balance
Law as basis for the modelling.
 • The figure is shown below.

EXAMPLE 5: A
NON-ISOTHERMAL Schematic diagram for CST heater
HEATING TANK F, T

The stirred-tank heating system

 • Consider the heating tank system, we use
energy law as basis for modelling.
• Applying 1st-thermodynamic law,

EXAMPLE 5: A
NON-ISOTHERMAL
HEATING TANK

(33)
 • Definition of variables and parameters:

Variable/
parameter Definition
Temperature in the tank (K)
EXAMPLE 5: A Internal Energy (energy/unit
mass)
NON-ISOTHERMAL
Kinetic Energy (energy/unit
HEATING TANK mass)
Potential Energy (energy/unit
mass)
Shaft work done by system
(energy/time)
Pressure
 • Modelling
• Flow in: (i)
• Flow out: (ii)
• Heat added to the system: Q (iii
• Work done (both PV and shaft): )
EXAMPLE 5:
MODELLING
(iv
)
• Time rate of change of inside the system:

(v)
 • Bringing all the parts ((i) – (v)) together in Eqn.
(33), we have

(34)
EXAMPLE 5:
• We make some assumptions in simplifying Eqn.
MODELLING (34):
✔ No shaft work done (Ws = 0)
✔ The velocity of flow is assumed to be low (we
assumed we are not working with turbulent flow,
KE = 0)
✔ The elevation of inlet and outlet are about the
same
 • Using the assumptions in (34), the simplified
equation becomes

(35)

EXAMPLE 5:
MODELLING
• Note that:

(36)
 • Recall the definition for enthalpy for liquid or
gas (h or H) as

(37)

• For liquids, the Pv term is negligible compared

to the U term, and we use the time rate of
EXAMPLE 5: change of enthalpy for internal energy in (36).
MODELLING
(38)

• Note that the enthalpies are functions of

composition, temperature and pressure but
primarily temperature
 • From thermodynamics, the heat capacities at
constant pressure, CP and at constant
volume CV are defined as
(39a)

EXAMPLE 5:
MODELLING
(39b)

• Since energy is primarily influenced by

temperature, we simplify (39a) by expressing
enthalpy as a product of absolute
temperature and an average heat capacity.
 • That is
(39c)
• We also assume that the densities of all the
liquid streams are constant,

• So, Eqn. (38) now becomes

EXAMPLE 5:
MODELLING (40)

(41)

• Eqn. (41) is the transient model equation for

the heating tank.
 • Is the same as that of Isothermal tank
except that reaction is taking place here
• The figure is shown below.

EXAMPLE 6: A
NON-ISOTHERMAL
CSTR

A Non-Isothermal stirred-tank reactor with cooling coil

 • Recall Eqn. (33):

EXAMPLE 6: NON-
ISOTHERMAL
CSTR -MODELLING

(33)
• Consider the CSTR in the previous slide with
a cooling coil that can remove the
exothermic heat of reaction
 • The rate of heat generation (energy/time)
due to reaction is given by rate of
consumption of A time λ.
• The rate of heat removal from the reaction
mass to the cooling coil = Q (energy/time)
EXAMPLE 6: NON- • The same assumptions hold as for the
ISOTHERMAL heating tank with the addition that a first-
CSTR -MODELLING order reaction takes place here given by:

• Thus the simplified energy equation is given

by
(42)
 • Using enthalpy as a sole function of absolute
temperature, we have

(43)

• For a constant volume CSTR, then (43)

EXAMPLE 6: NON-
becomes
ISOTHERMAL
CSTR -MODELLING
(44)

• Equation (44) represents the transient model

for the non-isothermal CSTR
 ◼All models formulated under this
section for the Lumped parameter
systems lead to Ordinary differential
equations.

SUMMARY ◼Principles of Basis, Mathematical

Consistency (units matchup and degree
of freedom) and Assumptions have
been applied in these model
development. What’s left is Solution and
Interpretation of Results which is left
for later section.