SCE 4203 :Process Simulation and Integration

INSTRUCTOR: OGENE FORTUNATE [BSc(MUK), M.TECH (IIT GUWAHATI, INDIA)]

Email: [email protected]
Tel: +256(0) 759 682273,+256(0) 771 641557
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 COURSE OUTLINE

❑ INTRODUCTION

❑ MATHEMATICAL MODELLING

❑ PROCESS SIMULATION

❑ MODEL VALIDATION

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 MATHEMATICAL MODELLING

Mathematical model for a Batch reactor

❑ Consider a batch reactor . The reactor is filled with
reactant and then sealed. The contents of the
reactor are heated up to the reaction temperature
with saturated steam supplied to the jacket at
temperature Ts. Condensed steam is collected in a
steam trap.

❑ The reaction mixture is continuously stirred at a

fixed rpm. The reactor is fitted with a cooling coil
through which chilled water is passed and the
exothermic heat is removed to move the system
temperature along a predetermined desired
temperature–time trajectory.
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 MATHEMATICAL MODELLING

Mathematical model for a Batch reactor

❑ Consider the following consecutive

reactions that take place in the
reactor:

❑ It is assumed that A - B has second-order

kinetics, whereas B - C has first-order
kinetics.

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 MATHEMATICAL MODELLING
Mathematical model for a Batch reactor
❑ Assumptions

❑ We make the following assumptions to develop the process model.

i. Both the chemical reactions occurred in the example, batch reactor, are
exothermic.

ii. Reactor is well-insulated such that there is negligible heat exchange in between
the reactor and the external environment. Some parts of the cooling water and
steam supply lines, which are exposed to the environment, are also insulated.

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 MATHEMATICAL MODELLING
Mathematical model for a Batch reactor
❑ Assumptions
❑ We make the following assumptions to develop the process model.
ii. The inlet and outlet coolant temperatures do not vary much due to a sufficiently
rapid flow rate of the coolant stream

iv. The condensed steam is discharged at its saturation temperature (no

sub-cooling).

v. We assume constant volume (V) reactor with constant mixture heat

capacity (Cp). Note that here the volume refers to the volume of reaction
mixture, not the volume of reactor
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 MATHEMATICAL MODELLING
Mathematical model for a Batch reactor
❑ Assumptions
❑ We make the following assumptions to develop the process model.

vi. The reactor contents are perfectly mixed and do not exhibit significant gradients
of species concentrations or temperature in any part of the reactor.

ii. The overall heat transfer coefficient for heating jacket Uj is assumed constant but
the overall heat transfer coefficient for the cooling coil Uc is assumed to be a
function of the coolant flow rate Fc as:

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 MATHEMATICAL MODELLING
Mathematical model for a Batch reactor
❑ Model development
Mass balance

OR

❑ In the SI system, all the terms in the Equations have the unit of kilo-mole per second
(kmol/s) or kilogram per second (kg/s) for mass balance and kilo-joule per second
(kJ/s) for energy balance
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 MATHEMATICAL MODELLING
Mathematical model for a Batch reactor
❑ Component Continuity Equations
❑ For component A (reactant) o Rate of accumulation of component
In the component balance equation for A within the reactor =
species A;
By convention, (–rA) is the rate of
o Net flow rate of component A into the disappearance of species A;
reactor = 0, consequently, (rA) =-(-rA) is the rate of
formation of A.
o Rate of generation of component A by • NA represents the number of moles
chemical reaction = –(–rA)V of species A in the system at time t.

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 MATHEMATICAL MODELLING
Mathematical model for a Batch reactor
❑ Total Continuity Equation

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 MATHEMATICAL MODELLING
Mathematical model for a Batch reactor
❑ Component Continuity Equations
❑ For component A (reactant) Since the reaction
Now Equation (1) gives the following has second-order kinetics so
form for species A as

Using eqns (3 &4) we obtain

i.e
(This is the Component continuity equation
for species A)

where CA is the concentration of species A.

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 MATHEMATICAL MODELLING
Mathematical model for a Batch reactor
❑ Component Continuity Equations

❑ For component B (desired product)

In the component balance equation for
species B,
o Net flow rate of component B into the
reactor = 0,
o Rate of generation of component B by
chemical reaction = –(–rB)V,

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 MATHEMATICAL MODELLING
Mathematical model for a Batch reactor
❑ Component Continuity Equations

❑ For component B (desired product) where CB is the concentration of

species B and k2 denotes the
After re-arranging eqn 1 for component B , reaction rate constant.
we obtain
Using eqns (6&7) we obtain

(This is the continuity Component continuity

Based on earlier reaction equation for species B)

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 MATHEMATICAL MODELLING
Mathematical model for a Batch reactor
❑ Component Continuity Equations

❑ Equation 9 can be written as

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 MATHEMATICAL MODELLING
Mathematical model for a Batch reactor

❑ Energy Balance Equation

❑ For the concerned batch reactor, Equation 1 can be expressed in terms of energy
as

and

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 MATHEMATICAL MODELLING
Mathematical model for a Batch reactor

❑ Energy Balance Equation

❑ For the concerned batch reactor,
Equation 1 can be expressed in terms of ❑ Similarly, rate of energy
energy as: added by the exothermic
reactions
o Aj and Ac are the heat transfer areas of the heating jacket
and the cooling coil respectively. (Since we have assumed
that the reactor is well-insulated and, therefore, no heat
exchange in between the reactor and the environment is
accounted) n= Number of chemical species involved in
the reaction
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Mathematical model for a Batch reactor

❑ Energy Balance Equation

❑ Now, rate of accumulation of energy

❑ Substituting all energy terms in eqn 12 we obtain

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 MATHEMATICAL MODELLING
Mathematical model for a Batch reactor

❑ Energy Balance Equation

Rearranging, we obtain

❑ This is the energy balance equation for the sample batch reactor
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 MATHEMATICAL MODELLING
The Van de Vusse reaction operated in a continuous stirred tank reactor (CSTR) is given as follows
QUESTION
(Stack and Doyle III, 1997):
A→B→C
2A →D
The component material balance equations are described as:

Using the data provided below: (i) compute the steady state
values of CA and CB (ii) Simulate the modelling equations
employing the fourth-order Runge–Kutta method for dynamics
study.
Reactor volume (V) = 1.0 l Kinetic constant (k1) = 50 h–1
Feed flow rate (F) = 25 l/h Kinetic constant (k2) = 100 h–1
Feed concentration of reactant A (CAf) = 10 mol/l Kinetic constant (k3) = 10 l/mol.h

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 Thank you

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