Modeling, Simulation and Optimization for

Chemical Engineering
Part 1: Modeling
Lecture 1
Introduction to Reactor Modeling: Batch, Semi-batch, and CSTR

Ho Chi Minh City University of Technology

 Contents
• Introduction of
Reactors
• Batch Reactor
A reactor is the place where the desired reaction takes place that
• Semi Batch
Reactor
is, the removal of a selected contaminant.
• Continuous
Stirred Tank Containers, vessels or tanks in which chemical or biological
Reactor
reactions are carried out.

Lecture 3: Introduction to Reactor Modeling: Batch, Semi-batch, and CSTR

 Contents
• Introduction of
Reactors
• Batch Reactor
 Optimization of Chemical Reactions
• Semi Batch

 Scale-Up of Production
Reactor
• Continuous
Stirred Tank
Reactor
 Economic Efficiency
 Product Quality
 Sustainability
 Safety

Lecture 3: Introduction to Reactor Modeling: Batch, Semi-batch, and CSTR

 Contents
• Introduction of
Reactors There are three main basic models used to estimate the
most important process variables of different chemical
• Batch Reactor
• Semi Batch
Reactor
• Continuous
Stirred Tank
reactors:
Reactor

 Batch Reactor

 Continuous Stirred-Tank Reactor (CSTR)

 Plug Flow Reactor (PFR)

Lecture 3: Introduction to Reactor Modeling: Batch, Semi-batch, and CSTR

 Contents
• Introduction of  Reactants are loaded into the reactor at the start, and the reaction proceeds over time.
Reactors  No materials are added or removed during the reaction.
• Batch Reactor
• Semi Batch  Commonly used in small-scale production and reactions requiring precise time control.
Reactor
• Continuous
Stirred Tank
Reactor

Stirrer

Tank Liquid Surface

V

Lecture 3: Introduction to Reactor Modeling: Batch, Semi-batch, and CSTR

 Contents
• Introduction of  Reactants are continuously fed into the reactor, while products are continuously removed
Reactors
• Batch Reactor
 The contents are well-mixed to maintain uniform conditions throughout the reactor
• Semi Batch  Widely used in large-scale production where continuous operation is required.
Reactor
• Continuous
Stirred Tank Stirrer
Reactor

Liquid Surface
This model can be used
to: Input Rate V

1. model a bed of
catalyst powder, i.e.
fluidized-bed
reactors.
2. Slurry bubble
column reactor
3. Polymerization Output Rate
reactors

Lecture 3: Introduction to Reactor Modeling: Batch, Semi-batch, and CSTR

 Contents
• Introduction of  Reactants flow through the reactor in one direction with little back-mixing.
Reactors  Reaction conditions vary along the length of the reactor.
• Batch Reactor
• Semi Batch  Suitable for reactions requiring specific residence times and progressing through
Reactor
• Continuous different stages.
Stirred Tank
Reactor

This model can be used

to:

1. model a tubular-type
reactors such as
ammonia
manufacturing
reactor.

Lecture 3: Introduction to Reactor Modeling: Batch, Semi-batch, and CSTR

 Contents The following isomeric reactions are performed in batch reactor with species B as desired
• Introduction of
Reactors product.
• Batch Reactor
• Semi Batch
k1 k2
Reactor
A B C
• Continuous
Stirred Tank
Reactor The reaction → is second order and → is first order. At long reaction time, the formation
of undesired C will be high. Whereas, low reaction time would result in low conversion of A.

The reactor is first heated up to the reaction temperature via saturated steam at temperature
Ts to the jacket heater. The reaction mixture is continuously stirred. A cooling coil with chilled
water is used to remove the exothermic heat of reaction. Overall heat transfer coefficient for
the cooling coil (UC) is assumed to be a function of the coolant flow rate (Fc) as

1 1 1
= +
4550 0.8 10.8

Lecture 3: Introduction to Reactor Modeling: Batch, Semi-batch, and CSTR

 Contents
• Introduction of
Reactors
• Batch Reactor
OBJECTIVES
• Semi Batch
Reactor
• Continuous In reaction, the goal is to optimize formation of desired product, while maximize utilization of
Stirred Tank
Reactor reactant and minimizing formation of undesired product.
Since concentrations of species inside reactor is measurable (i.e. using liquid
chromatography or other standard method).

Objective 1: to develop model that enable the determination of species

concentration profile.

Objective 2: to develop model that enable the determination of the

temperature inside the reactor.

Lecture 3: Introduction to Reactor Modeling: Batch, Semi-batch, and CSTR

 Contents
• Introduction of
Reactors ASSUMPTIONS
• Batch Reactor
• Semi Batch
Reactor
• Continuous i. The reactor is well-insulated. Hence, heat exchange (loss)
Qloss,env =0
Stirred Tank from reactor to environment is small and assume to be
Reactor
negligible [ Qloss,env = 0 ] T

ii. The coolant in rapid flow rate of the coolant stream.

Therefore, an average water coolant temperature (Tc) is used
in the mathematical model. Average coolant
temperature inside
cooling coil, TC Steam condense at constant
iii. The saturated steam is supplied and condense. temperature, TH

Hence, the heat transfer due to heat of condensation by steam

at constant temperature (TH)

Lecture 3: Introduction to Reactor Modeling: Batch, Semi-batch, and CSTR

 Contents
• Introduction of ASSUMPTIONS
Reactors
• Batch Reactor
• Semi Batch
Reactor iv. The reactor contents are perfectly mixed and do not exhibit
• Continuous
Stirred Tank
significant gradient of species concentrations or temperature in
Reactor any part of the reactor. [ ridV = riV ]

v. The overall heat transfer coefficient are assumed

constant for the heating jacket (Uo).

vi. Negligible vapor pressure. The species inside the reactor

single-phase (liquid) inside
only existed in liquid
system due to negligible vapor
pressure

vii. Constant heat capacity at operation temperature

Lecture 3: Introduction to Reactor Modeling: Batch, Semi-batch, and CSTR

 Contents
• Introduction of
Reactors
• Batch Reactor MASS BALANCE
• Semi Batch
Reactor
• Continuous
Stirred Tank
Reactor

Lecture 3: Introduction to Reactor Modeling: Batch, Semi-batch, and CSTR

 Contents
• Introduction of
Reactors MOLE BALANCE
• Batch Reactor
• Semi Batch
Reactor
• → reaction is second order: − 𝐴 = 1 𝐴2
• Continuous
Stirred Tank • → is first order: − 𝐵 = 2 𝐵
Reactor

𝐑𝐚𝐭𝐞 𝐨𝐟 𝐦𝐚𝐬𝐬 𝐚𝐜𝐜𝐮𝐦𝐮𝐥𝐚𝐭𝐢𝐨𝐧 𝐑𝐚𝐭𝐞 𝐨𝐟 𝐢𝐧𝐩𝐮𝐭 𝐨𝐟 𝐑𝐚𝐭𝐞 𝐨𝐟 𝐠𝐞𝐧𝐞𝐫𝐚𝐭𝐢𝐨𝐧 𝐨𝐟 𝐑𝐚𝐭𝐞 𝐨𝐟 𝐨𝐮𝐭𝐩𝐮𝐭 𝐨𝐟

= + −
𝒐𝒇 𝒄𝒐𝒎𝒑𝒐𝒏𝒆𝒏𝒕 𝑨 𝒄𝒐𝒎𝒑𝒐𝒏𝒆𝒏𝒕 𝑨 𝒄𝒐𝒎𝒑𝒐𝒏𝒆𝒏𝒕 𝑨 𝒄𝒐𝒎𝒑𝒐𝒏𝒆𝒏𝒕 𝑨

Mole balance on A

𝟐 𝑬𝟏 /𝑹𝑻
𝟏 𝑨

Lecture 3: Introduction to Reactor Modeling: Batch, Semi-batch, and CSTR

 Contents
• Introduction of
Reactors MOLE BALANCE
• Batch Reactor
2
• Semi Batch
Reactor
• → reaction is second order: − 𝐴= 1 𝐴
• Continuous
Stirred Tank
Reactor
• → is first order: − 𝐵= 2 𝐵

𝟐 𝑬𝟏 /𝑹𝑻
𝟏 𝑨

𝟐 𝑬𝟏 /𝑹𝑻 𝑬𝟐 /𝑹𝑻
𝟏 𝑨 𝟐 𝑩

𝑬𝟐 /𝑹𝑻
𝟐 𝑩

Lecture 3: Introduction to Reactor Modeling: Batch, Semi-batch, and CSTR

 Contents ENERGY BALANCE
• Introduction of
Reactors
• Batch Reactor Heat loss by the system to cooling medium (-ve value):
• Semi Batch
Reactor
• Continuous C= C C( 𝐶 − ) QC
Stirred Tank T
Reactor
TC

Heat gain by the system by steam (+ve value):

QH
T TH
H = 𝐻 𝐻( 𝐻 − )

Lecture 3: Introduction to Reactor Modeling: Batch, Semi-batch, and CSTR

 Contents
• Introduction of
Reactors ENERGY BALANCE
• Batch Reactor
• Semi Batch Exothermic heat of reaction for both reactions: ΔH1 & ΔH2
Reactor
• Continuous
Stirred Tank 𝐑𝐚𝐭𝐞 𝐨𝐟 𝒆𝒏𝒆𝒓𝒈𝒚 𝐑𝐚𝐭𝐞 𝐨𝐟 𝒆𝒏𝒆𝒓𝒈𝒚 𝐑𝐚𝐭𝐞 𝐨𝐟 𝐞𝐧𝐞𝐫𝐠𝐲 𝐫𝐞𝐦𝐨𝐯𝐞𝐝
𝐑𝐚𝐭𝐞 𝐨𝐟 𝐞𝐧𝐞𝐫𝐠𝐲 𝐑𝐚𝐭𝐞 𝐨𝐟 𝐞𝐧𝐞𝐫𝐠𝐲 𝐚𝐝𝐝𝐞𝐝 𝐛𝐲
Reactor = − − +
𝒂𝒄𝒄𝒖𝒎𝒖𝒍𝒂𝒕𝒊𝒐𝒏 𝒊𝒏𝒑𝒖𝒕 𝒐𝒖𝒕𝒑𝒖𝒕 𝒃𝒚 𝒄𝒐𝒐𝒍𝒂𝒏𝒕 𝒆𝒙𝒐𝒕𝒉𝒆𝒓𝒎𝒊𝒄 𝒓𝒆𝒂𝒄𝒕𝒊𝒐𝒏

( ) ( )

Lecture 3: Introduction to Reactor Modeling: Batch, Semi-batch, and CSTR

 Contents
• Introduction of
Reactors Here we discuss a dynamical model for a semi-batch reactor shown in Figure.
• Batch Reactor
• Semi Batch The following highly exothermic thiosulphate reaction is considered in the
Reactor
• Continuous present study:
Stirred Tank
Reactor

Lecture 3: Introduction to Reactor Modeling: Batch, Semi-batch, and CSTR

 Contents
• Introduction of
Reactors The reaction rate is assumed to be proportional to the first order of the
• Batch Reactor
• Semi Batch concentration of reactants A and B, and the solution density to be constant:
Reactor
• Continuous
Stirred Tank
Reactor

where k is a function of the temperature according to the Arrhenius expression

The dynamic behaviour of the sample semi-batch reactor could be described

by a set of differential equations resulting from mass and energy balances of
the reaction mixture, the energy balance of the jacket wall and the circulating
fluid (cooling water) inside the jacket

Lecture 3: Introduction to Reactor Modeling: Batch, Semi-batch, and CSTR

 Contents
• Introduction of
Reactors Total Mass Balance Equation
• Batch Reactor
• Semi Batch
Reactor
• Continuous
Stirred Tank
Reactor

As density is constant

V represents the volume of reaction mass and F0 is the addition flow rate of reagent A(H2O2)

Lecture 3: Introduction to Reactor Modeling: Batch, Semi-batch, and CSTR

 Contents
• Introduction of
Reactors Component Mass Balance Equations
• Batch Reactor
• Semi Batch
Reactor
• Continuous
Stirred Tank
Reactor

Here, CA is the concentration of reactant A, CA0 the initial concentration of reactant A, CB the
concentration of reactant B, and a (= 2) and b (= 1) are the stoichiometric factors of reactant A
and B, respectively.

Lecture 3: Introduction to Reactor Modeling: Batch, Semi-batch, and CSTR

 Contents
• Introduction of
Reactors Energy Balance Equations
• Batch Reactor
• Semi Batch
Reactor
For semi-batch reactor
• Continuous
Stirred Tank
Reactor

Here, T is the reactor temperature, Tad the temperature of H2O2 added, (–ΔH) the heat of reaction, Cp the
heat capacity and the inside heat transfer rate:

For jacket wall

Here, VM is the wall volume, ρM the density of wall, CM the heat capacity of wall and the outside heat
transfer rate:
Lecture 3: Introduction to Reactor Modeling: Batch, Semi-batch, and CSTR
 Contents
• Introduction of
Reactors
• Batch Reactor
Energy Balance Equations
• Semi Batch
Reactor Here, VM is the wall volume, ρM the density of wall, CM the heat capacity of wall and the outside heat
• Continuous
Stirred Tank transfer rate:
Reactor

For jacket fluid

where FW is the flow rate of jacket fluid stream, TJ0 the inside jacket fluid temperature, VJ the jacket volume,
ρJ the density of jacket fluid and CJ the heat capacity of jacket fluid. It should be noted that the behavior of
the jacket fluid has been considered as a perfect mixing

Lecture 3: Introduction to Reactor Modeling: Batch, Semi-batch, and CSTR

 Contents
• Introduction of
Reactors
• Batch Reactor
• Semi Batch
Reactor
• Continuous
Stirred Tank
Reactor 𝐹,𝐶 ,𝑇 Assumptions
Perfect mixing

𝐹,𝑇 A BExothermic, 1st order reaction

Perfectly installed (no heat loss)
Coolant
Coolant is perfectly mixed in the jacket
𝐹,𝑇 𝐹, 𝐶 , 𝑇
No energy balance for the jacket

Lecture 3: Introduction to Reactor Modeling: Batch, Semi-batch, and CSTR

 Contents
• Introduction of
Reactors
Overall mass
balance
• Batch Reactor
• Semi Batch
Reactor
• Continuous
Stirred Tank
Reactor

Lecture 3: Introduction to Reactor Modeling: Batch, Semi-batch, and CSTR

 Contents
• Introduction of
Reactors
Component mass balance
• Batch Reactor
• Semi Batch
Reactor
• Continuous
Stirred Tank
Reactor

Lecture 3: Introduction to Reactor Modeling: Batch, Semi-batch, and CSTR

 Contents
• Introduction of
Reactors
• Batch Reactor
• Semi Batch
Reactor
• Continuous
Stirred Tank
Reactor

𝑨 𝒊 𝑬/𝑹𝑻
𝑨𝒊 𝑨 𝟎 𝑨

Lecture 3: Introduction to Reactor Modeling: Batch, Semi-batch, and CSTR

 Contents
• Introduction of
Reactors
Energy balance Equation
• Batch Reactor
• Semi Batch
Reactor 𝐑𝐚𝐭𝐞 𝐨𝐟 𝐞𝐧𝐞𝐫𝐠𝐲 𝐑𝐚𝐭𝐞 𝐨𝐟 𝒆𝒏𝒆𝒓𝒈𝒚 𝐑𝐚𝐭𝐞 𝐨𝐟 𝒆𝒏𝒆𝒓𝒈𝒚 𝐑𝐚𝐭𝐞 𝐨𝐟 𝐞𝐧𝐞𝐫𝐠𝐲 𝐫𝐞𝐦𝐨𝐯𝐞𝐝 𝐑𝐚𝐭𝐞 𝐨𝐟 𝐞𝐧𝐞𝐫𝐠𝐲 𝐚𝐝𝐝𝐞𝐝 𝐛𝐲
= − − +
• Continuous 𝒂𝒄𝒄𝒖𝒎𝒖𝒍𝒂𝒕𝒊𝒐𝒏 𝒊𝒏𝒑𝒖𝒕 𝒐𝒖𝒕𝒑𝒖𝒕 𝒃𝒚 𝒄𝒐𝒐𝒍𝒂𝒏𝒕 𝒆𝒙𝒐𝒕𝒉𝒆𝒓𝒎𝒊𝒄 𝒓𝒆𝒂𝒄𝒕𝒊𝒐𝒏
Stirred Tank
Reactor

Lecture 3: Introduction to Reactor Modeling: Batch, Semi-batch, and CSTR

 Contents
• Introduction of
Reactors
• Batch Reactor
• Semi Batch
Reactor
• Continuous
Stirred Tank
Reactor

𝑬/𝑹𝑻
𝒊 𝟎 𝑨
𝒊
𝒑 𝒑

Lecture 3: Introduction to Reactor Modeling: Batch, Semi-batch, and CSTR

 Contents
• Introduction of
Reactors
• Batch Reactor
• Semi Batch
Reactor
• Continuous
Stirred Tank
Reactor

Lecture 3: Introduction to Reactor Modeling: Batch, Semi-batch, and CSTR

 Contents
• Introduction of Given Information
Reactors
• Batch Reactor
• Semi Batch
Reactor
• Continuous
Stirred Tank
Reactor

Lecture 3: Introduction to Reactor Modeling: Batch, Semi-batch, and CSTR

 Contents Step 1: Write the Total Mass Balance (Unsteady State)
• Introduction of
Reactors
• Batch Reactor
• Semi Batch The general mass balance equation for a CSTR is:
Reactor
• Continuous
Stirred Tank
Reactor

For this system:

Lecture 3: Introduction to Reactor Modeling: Batch, Semi-batch, and CSTR

 Contents The dynamic mass balance equation becomes:
• Introduction of
Reactors
• Batch Reactor
• Semi Batch
Reactor
• Continuous
Stirred Tank
Reactor
Simplify to:

This is the unsteady-state mass balance equation for liquid height L(t).
Lecture 3: Introduction to Reactor Modeling: Batch, Semi-batch, and CSTR
 Contents Step 2: Write the Component A Mass Balance (Unsteady
• Introduction of
Reactors
• Batch Reactor State)
The mass balance for component A in a CSTR is:
• Semi Batch
Reactor
• Continuous
Stirred Tank
Reactor

Where:

Lecture 3: Introduction to Reactor Modeling: Batch, Semi-batch, and CSTR

 Contents The unsteady-state component A balance becomes:
• Introduction of
Reactors
• Batch Reactor
• Semi Batch
Reactor
• Continuous
Stirred Tank
Reactor

This is the unsteady-state mass balance equation for the concentration of A inside the
reactor.
Lecture 3: Introduction to Reactor Modeling: Batch, Semi-batch, and CSTR
 Contents
• Introduction of
Reactors
Step 3: Degree of Freedom Analysis
• Batch Reactor
• Semi Batch
Reactor
• Continuous
Stirred Tank
Reactor The Degree of Freedom (DOF) is calculated using the
formula:

Lecture 3: Introduction to Reactor Modeling: Batch, Semi-batch, and CSTR

 Contents
• Introduction of Identify the Number of Variables
Reactors
• Batch Reactor The variables in this system are the unknowns we need to solve for. In this
• Semi Batch
Reactor case:
• Continuous
Stirred Tank
Reactor

So, we have 6 variables in total.

Lecture 3: Introduction to Reactor Modeling: Batch, Semi-batch, and CSTR

 Contents Identify the Number of Independent Equations
• Introduction of
Reactors
• Batch Reactor
• Semi Batch Total Mass Balance:
Reactor
• Continuous
Stirred Tank The mass balance equation governs the change in liquid height L inside the
Reactor
reactor:

This is one independent equation.

Component A Balance:

The mass balance for component A governs the change in concentration CA of component A:

This is another independent

equation.

Thus, we have 2 independent equations.

Lecture 3: Introduction to Reactor Modeling: Batch, Semi-batch, and CSTR
 Contents Calculate the Degree of Freedom (DOF)
• Introduction of
Reactors
• Batch Reactor Now, using the formula for the degree of freedom:
• Semi Batch
Reactor
• Continuous
Stirred Tank
Reactor

Interpretation of the Degree of Freedom:

DOF = 4 means the system is under-determined, which implies that we need more information or
constraints to solve the system completely. Specifically, if flow rates F1, F2, and concentrations
CA1, CA2 are known (fixed), then the system would have enough independent equations to solve for
the remaining variables L and CA.

Thus, if these 4 variables are specified, the system becomes solvable with DOF = 0.

Lecture 3: Introduction to Reactor Modeling: Batch, Semi-batch, and CSTR

 Contents
• Introduction of Self-Assessment
Reactors
• Batch Reactor
• Semi Batch Solve the previous example for steady state problem
Reactor
• Continuous
Stirred Tank
Reactor

Lecture 3: Introduction to Reactor Modeling: Batch, Semi-batch, and CSTR