Process Modelling and Simulation

(RP 477)

By Cornelius

January 2024
COURSE OUTLINE
At the end of this course, students should be able to understand the :

Fundamentals of
Process models
Modelling, classification
examples of importance, Simulation of systems.
of models,
modelling of Reactors, Simulation strategies,
determination of the
Distillation columns, process simulator
process model, typical
furnaces, heat process simulation with
mathematical forms of
exchangers etc. software’s, integrated
models, component
Linearisation of non- computer aided design,
balance, energy balance,
linear
equation.
Course Assessments
Assessment of students
The student’s assessment will be in three forms:

Continuous
Assessment [40%]
• Laboratory practical
• Attendants
End of semester
(COMPULSORY) examination [60%]
• Quizzes, Test, Group
and project works,
assignments
Course Assessments

Assessment of Lecturer
At the end of the course each student will be required to evaluate the course and the
lecturer’s performance by answering a questionnaire specifically prepared to obtain the
views and opinions of the student about the course and lecturer. Please be sincere and
frank.
References
Introduction to Modelling and
Simulation
Process Modelling and Simulation
(RP 477)

January 2024
By Cornelius
Introduction to Modelling and Simulation
Basic Definitions

Modelling and Simulation

➢ Modelling and simulation is a discipline for

developing a level of understanding of the
behaviour of the parts of a system, and of the
system as a whole.
Introduction to Modelling and Simulation
Basic Definitions

What is a model?

➢ A model is a simplified representation of a real system

Model ≠ reality

A simplification
It helps to understand a real system

Model has its roots from the Latin word modus, which means a measure.
Model means a small representation of a planned or existing object
(Webster’s New World Dictionary).
Introduction to Modelling and Simulation
Basic Definitions

Examples of models
Introduction to Modelling and Simulation
Basic Definitions

Examples of models
Introduction to Modelling and Simulation
Basic Definitions

What is a system?

➢ A system typically consists of components (or elements)

which are connected together in order to facilitate the
flow of information, matter or energy etc.

➢ A system is an assemblage of several elements

comprising a unified whole
Introduction to Modelling and Simulation
Basic Definitions

Example of a system?

➢ In chemical/petrochemical engineering discipline, a system is

composed of chemical unit operations.

Chemical reactors Heat exchangers Distillation column

Introduction to Modelling and Simulation
Basic Definitions

What is a process model?

➢ A process model comprises of a set of equations that

permits us to predict the dynamics of a chemical
process.

➢ In this study we will use the terms, model, mathematical

model and process model to mean the same thing.

➢ Notice that the process model includes the necessary

input data for solving the modelling equations.
Introduction to Modelling and Simulation
Conservation Principle
➢ The basis for virtually all theoretical process models is
the general conservation principle.

Accumulation] = [Input] – [Output] + [Internal Production] (1)

Presented in terms of rates (per unit time)

(2)

where, S is a conserved quantity within the boundaries of a system.

Introduction to Modelling and Simulation
Conservation Principle

➢ The basic model structure of a chemical process can be developed making

balance in terms of three fundamental quantities
➢ mass,
➢ Energy, and
➢ momentum.

➢ It is conventional to refer to the mathematical modelling equations obtained

from Equation (2) as mass, energy or momentum balances, depending on
which of these quantities represents.
Introduction to Modelling and Simulation
Conservation Principle

➢ The mass balance equation may be developed with respect to the total
mass or the mass of individual components in a mixture.

➢ The balance equation that is derived with respect to total mass is known as
total mass balance or overall mass balance equation or total continuity.

➢ Similarly, the modelling equation that is built in terms of the mass of an

individual component is referred to as component mass balance or partial
mass balance equation or component continuity equation.
Introduction to Modelling and Simulation
Conservation Principle

➢ The general form of the mass balance equation is;

(3)

➢ Now we wish to develop the mass balance equations for a mixture that has
total n number of components.
Introduction to Modelling and Simulation
Conservation Principle

➢ Employing Equation (3), we can obtain one total mass balance equation
along with n component mass balance equations (one for each component),
total (n + 1) equations.

➢ It should be noted that the total mass balance equation does not have any
generation or depletion term (both are always zero) because mass can never
be totally created or totally destroyed in a system that operates under
nonrelativistic conditions. But the mass of an individual component within a
system may change, for example, because of chemical reaction. One
component (say, reactant) that disappears may appear as another component
(product).
Introduction to Modelling and Simulation
Conservation Principle

➢ The general form of energy balance equation can be obtained by

modifying Equation (1.2) as;

(4)

➢ It is important to note that the first law of thermodynamics is a statement of

the conservation of energy for thermodynamic systems. In chemical
process modelling, the energy balance equations are also sometimes
named as heat balance or enthalpy balance equations.
Introduction to Modelling and Simulation
Conservation Principle

➢ The general form of energy balance equation can be obtained by

modifying Equation (1.2) as;

(4)

➢ It is important to note that the first law of thermodynamics is a statement of

the conservation of energy for thermodynamic systems. In chemical
process modelling, the energy balance equations are also sometimes
named as heat balance or enthalpy balance equations.
Introduction to Modelling and Simulation
Model Representation

➢ The mathematical model usually describes a system by a set of

variables and a set of equations that establish relationships between
the variables.

➢ There are six basic groups of variables:

decision variables, input variables, state variables, exogenous
variables, random variables, and output variables.

➢ The following groups of variables are commonly used to describe a

chemical process: input variables, state variables, and output variables.
Introduction to Modelling and Simulation
Model Representation

➢ Note that in addition to the above three groups of variables, parameters

or constant parameters (also sometimes known as exogenous
variables) are also present in the mathematical model of the chemical
processes.

➢ A parameter is typically a physical or chemical property value. The

values of parameters, such as density, heat capacity, viscosity,
activation energy, thermal conductivity, heat transfer coefficient, mass
transfer coefficient, etc., must be known or specified for solving a
problem.
Introduction to Modelling and Simulation
Model Representation

➢ All the process variables we mentioned above, such as input, state, or output
variables, depend on time and/or spatial position.

➢ Therefore, they all are considered as dependent variables. Whereas, time and
the spatial coordinate variables are the independent variables.
Introduction to Modelling and Simulation
Model Representation

➢ Fi is the volumetric flow rate of an inlet stream

➢ Fo the volumetric flow rate of an outlet stream,

➢ h the height of the liquid in the tank,

➢ V the volume of the liquid in the tank

➢ A the cross sectional area of the tank. Figure 1.1.

Introduction to Modelling and Simulation
Model Representation

The variables can be defined as follows:

➢ Fi is the input variable,

➢ Fo the output variable and

➢ V (or h) the state variable.

➢ The cross sectional area A is regarded as a

constant

Figure 1.1.
Introduction to Modelling and Simulation
Model Representation

➢ The input variables typically include flow rates, compositions,

temperatures, and pressures of fluids entering a process.

➢ In the process control, the input variables are again classified into two
categories: load variables (or disturbances) and manipulated (or
adjustable) variables.

Figure 1.1.
Introduction to Modelling and Simulation
Model Representation

Figure 1.1.

➢ Sometimes the output flow rate is considered as an input variable (i.e.,

manipulated variable).

➢ For example, in Figure 1.1, the liquid volume (or height) in the tank can be
maintained (or controlled) by adjusting (or manipulating) the flow rate of the outlet
stream Fo. It implies that Fo is the manipulated variable, i.e., input variable.
Introduction to Modelling and Simulation
Model Representation

➢ Furthermore, the output variables are dependent on the state variables.

➢ Figure 2 shows the dependency of the output variable y on the state variable x.
In the pictorial illustrations, g has been considered as a nonlinear function of x.

Figure 1. State variable–output variable map

Introduction to Modelling and Simulation
Model Representation
For a linear case, g(x) may be represented as:

g(x) = Cx...................................(6)

➢ that implies,
y = Cx........................................(7)

➢ When C is unity, the output variable and state variable are the same.

Figure 1. State variable–output variable map

Introduction to Modelling and Simulation
Model Representation

➢ Focusing on the state variables and state equations.

➢ In chemical engineering, mass, energy and momentum are three fundamental

quantities whose values describe the natural state of a processing system.

➢ These three fundamental quantities can be charaterized by variables, such as

composition (or mole fraction), temperature, etc., and these variables are called
state variables.
Introduction to Modelling and Simulation
Model Representation

➢ The equations, which are derived by the application of the conservation principle
on the fundamental quantities to relate the state variables with the other variables
(including other state variables), are called state equations.

➢ Let us consider the example of the liquid tank (Figure 1.1). The principle of
conservation of mass implies;

[Rate of mass accumulation] = [Rate of mass input] – [Rate of mass output].............(8)

Introduction to Modelling and Simulation
Model Representation

➢ A state variable arises naturally in the accumulation term of a dynamic balance

equation.

➢ For example, in case of a distillation column, tray temperature is a state variable

that arises when dynamic enthalpy balance is performed around a tray.

➢ Composition is also a state variable in the dynamic component mass balance

equation; and

➢ Sometimes liquid holdup on a tray is also considered as a state variable that

arises from a dynamic overall mass balance around a tray.
Introduction to Modelling and Simulation
Model Representation
➢ If the liquid density (ρ) is assumed constant, then

➢ Rate of mass input = Fi

➢ Rate of mass output = Fo

➢ Rate of mass accumulation

➢ where m represents the mass (= volume x density).

Figure 1.1.
➢ Equation (8) finally gives
(9)
Introduction to Modelling and Simulation
Types of Mathematical Models

➢ A process model is said to be linear if the model comprises of either linear AE(s)
or linear ODE(s) or both.

➢ Linear models never include any nonlinear equation.

➢ On the other hand, the nonlinear model structure consists the nonlinear AE(s)
and/or nonlinear ODE(s). Also, the nonlinear models may include linear form of
equations.

Figure 3.
Introduction to Modelling and Simulation
Types of Mathematical Models

➢ Let us consider a process as shown in Figure 1.2 that has the

linear model
➢ The pressure at the bottom of the sample liquid tank can be
represented by the following linear algebraic equation:

Figure 1.2
Introduction to Modelling and Simulation
Types of Mathematical Models

➢ P = P0 + h^…...................(10)
where, P = pressure at depth h (kg/m2) (depth is in m)
P0 = pressure above surface (kg/m2)
^ = liquid density (kg/m3)
➢ Equation 10 can used to calculate the pressure P at any liquid
depth h in the vessel. Figure 1.2
Introduction to Modelling and Simulation
Types of Mathematical Models

➢ Lets consider a process that has the nonlinear modelling

equation using liquid tank process in figure 1.3

➢ The flow of liquid through the valve is given by the

following nonlinear relationship:

Figure 1.3
Introduction to Modelling and Simulation
Types of Mathematical Models

➢ (11)
➢ where, F = flow through valve (m3/s)
CV = valve coefficient (m3/(s)(kg/m2)1/2)
∆P = pressure drop across valve (kg/m2)
GF = specific gravity of liquid (dimensionless)
Figure 1.3
Introduction to Modelling and Simulation
Types of Mathematical Models

➢ A static model is one, which is developed based on the steady state information,
in which nothing changes with time.

➢ In a dynamic model, the variables change with time.

➢ Static models are typically represented with algebraic equations, whereas

dynamic models are described by differential equations.
Introduction to Modelling and Simulation
Types of Mathematical Models

➢ The static model is suitable to use only for steady state analysis.
➢ The static models do not provide satisfactory results in dynamic situations.
➢ Therefore, the dynamic model can be employed to predict the process behaviours
adequately at static as well as dynamic conditions.
➢ Many processes, such as batch reactors, batch distillation columns, etc., are
inherently dynamic. For these processes, it is essential to use the dynamic model
only
Introduction to Modelling and Simulation
Model Representation

➢ Lets consider again the liquid tank in Figure1.1

➢ The dynamic model is represented by equation (9)
since practically all the variables, h (state variable),
Fi (input variable) and Fo (output variable), vary
with time.

(9)
Figure 1.1.
Introduction to Modelling and Simulation
Model Representation

➢ At steady state, Equation (9) becomes:

(12)

➢ where, hs, Fis and Fos are the steady state values of
h, Fi and Fo respectively.
➢ Equation(12) is the static model or steady state Figure 1.1.

model of the example liquid tank.

Introduction to Modelling and Simulation
Model Representation

➢ Since hs is a constant quantity, it remains unchanged with time

(13)

➢ It implies, Fis = Fos (14)

➢ So, the static model, which comprises of a set of algebraic equations, is
obtained from the dynamic modelling equations considering no change of
any variable with time including the rate of accumulation terms, equal to
zero.
Introduction to Modelling and Simulation
Types of Mathematical Models

➢ Lumped parameter systems are processes in which the dependent variables

may be considered as being uniform throughout the entire system, varying only
with one independent variable (time, for example, but not space).
➢ All the observed variations for these systems have been lumped into one single
independent variable. Hence the name.
Introduction to Modelling and Simulation
Types of Mathematical Models

➢ A typical example of a lumped parameter

system is a perfectly mixed (stirred) heating
tank as shown in Figure 1.4, where the
temperature is uniform throughout the tank

Figure 1.4
Introduction to Modelling and Simulation
Types of Mathematical Models

➢ Lets develop a mathematical model for the

example of lumped system
➢ This model is known as a lumped parameter
model.
➢ This model is generally described by ordinary
differential equations.
Figure 1.4
Introduction to Modelling and Simulation
Types of Mathematical Models

➢ In order to develop the model, we consider the following assumptions:

➢ The content of the tank is perfectly mixed so that the liquid temperature in
the tank and the temperature of the outflow liquid are the same (T).
➢ The liquid density (^), heat capacity (Cp) and latent heat of vaporization of
steam (¬) vary negligibly with temperature.
➢ No heat accumulation in the coils from the steam; the heat given up by the
steam through condensation is completely received by the tank liquid.
Introduction to Modelling and Simulation
Types of Mathematical Models

➢ Heat losses from the process to the atmosphere are negligible

➢ The overall mass balance for the concerned stirred heating tank finally yields:

(15)

➢ Since the volumetric flow rates of inlet and outlet streams are equal (F), Equation
(15) implies that the volume of liquid mixture in the tank (V) remained constant.
Introduction to Modelling and Simulation
Types of Mathematical Models

➢ Lets develop the energy balance equation for the process example.
➢ From the principle of conservation of energy:

(16)

➢ Rate of energy accumulation

Introduction to Modelling and Simulation
Types of Mathematical Models

➢ Rate of energy input =

➢ Rate of energy output =

➢ Tref is the reference temperature, Q the steam flow rate and Ti the inlet liquid
temperature. Substitution of all the above terms into Equation (16) yields:
(17)
Introduction to Modelling and Simulation
Types of Mathematical Models

➢ After simplification,

(18)

➢ where, V/F is the residence time.

➢ The above ordinary differential Equation (18) is a lumped parameter model that
represents the variation of temperature T with a single independent variable, time t.
Apart from the state variables, the other dependent variables may also vary with
time.
Introduction to Modelling and Simulation
Types of Mathematical Models

➢ When the variables of a process vary with both spatial position and time, such a
process is referred to as distributed parameter system.
➢ There are more than one independent variable, and the observed process
variations are distributed among them.
➢ The mathematical model that represents a distributed system is called distributed
parameter model.
➢ This model typically takes the form of partial differential equations so that the
additional variation with spatial position be accounted for properly.
Introduction to Modelling and Simulation
Types of Mathematical Models

➢ Consider a counterflow shell-and-tube heat

exchanger as shown in Figure 1.5.
➢ The mathematical model of the tubular heat
exchanger model is a distributed parameter model
because the temperature of the liquid stream can
change along the length of the heat exchanger
and also with time.
Figure 1.5
Introduction to Modelling and Simulation
Types of Mathematical Models

➢ A liquid stream with temperature T1, density ^ and heat capacity Cp is

continuously fed to the tube side.
➢ The liquid flows through the tube of the heat exchanger with velocity v.
➢ The process stream is being heated by the steam that flows counter-currently
around the tube.
➢ The outlet temperature of the liquid isT2.
➢ The state variable of interest for the tubular heat exchanger is the temperature T
of the heated liquid.
Introduction to Modelling and Simulation
Types of Mathematical Models

➢ Therefore, we need to develop the model, making balance in terms of energy.

➢ To perform the energy balance, consider the infinitesimally sized element, as
shown in Figure 1.5, with length ϵZ within which the changes are taking place
during the infinitesimally small time period ϵt.
➢ The following assumptions are used to build the heat exchanger model:
➢ The liquid within the element is assumed at a uniform temperature T, but
the temperature at the boundaries of the element are
Introduction to Modelling and Simulation
Types of Mathematical Models

➢ The temperature does not change along the radius of the tube.
➢ Physical properties are assumed constant.
➢ The average velocity of the liquid (v) is assumed constant.
➢ The shell-side steam is assumed to be at a constant temperature Tst .
➢ The dynamics of the tube and shell walls are negligibly small. Any
accumulation of energy within the element is due entirely to the liquid
occupying the element, not in the heat exchanger wall.
Introduction to Modelling and Simulation
Types of Mathematical Models

➢ Based on these assumptions, let us develop the energy balance equation for the
heat exchanger. For the present case, Equation (16) becomes:
[Accumulation of energy] = [Input of energy] – [Output of energy] (19)

➢ Amount of energy accumulated during the time period ϵt

Introduction to Modelling and Simulation
Types of Mathematical Models

➢ Amount of energy input during the time period ϵt

➢ Amount of energy out at Z + ϵZ with flowing liquid during the time period ϵt
Introduction to Modelling and Simulation
Types of Mathematical Models

➢ Q is the rate of heat transferred from the shell-side steam to the tube-side liquid
per unit heat transfer area
➢ D the external diameter of the tube and
➢ A the cross-sectional area of the tube.
Inserting the above terms into Equation (19), we obtain

(20)
Introduction to Modelling and Simulation
Types of Mathematical Models

➢ Rearranging, we have

(21)
➢ Dividing both sides of the above equation by ϵt ϵZ and then assuming and
we finally get
Introduction to Modelling and Simulation
Types of Mathematical Models

➢ Where
(22)

➢ U is the overall heat transfer coefficient between the steam and the liquid.
➢ The partial differential Equation (21) represents a distributed parameter model
because the liquid temperature T varies with two independent variables, time t
and length Z.
Introduction to Modelling and Simulation
Types of Mathematical Models

➢ The fundamental models are derived by applying the conservation principle and
may also include transport phenomena, reaction kinetics, and thermodynamic
(e.g. phase equilibrium) relationships.
➢ For example, Equation (18) represents a fundamental model for a stirred heating
tank since this model is constructed based on the principle of conservation of
energy.
Introduction to Modelling and Simulation
Types of Mathematical Models

➢ Since these models include detailed physical–chemical relationships, they can

better represent the nonlinear behaviour and process dynamics
➢ Another advantage of utilizing the first-principles approach is that the states are
generally physical variables such as temperature or concentration that can be
directly measured
➢ The fundamental models are time consuming to develop and they often have a
large number of equations with many parameters that need to be estimated.
Introduction to Modelling and Simulation
Types of Mathematical Models

➢ The empirical model is generally developed to use when;

➢ The actual process is too complex and
➢ The underlying phenomena are not well understood or
➢ When the numerical solution of the fundamental model is quite difficult or
➢ When the empirical model provides satisfactory predictions of the process
characteristics.
Introduction to Modelling and Simulation
Types of Mathematical Models

➢ Another type of model is the mixed or hybrid model

➢ The mixed models are developed by combining the fundamental and empirical
models, thus utilizing the benefits of both
➢ The mass balance equations for the reactants are developed within the
fundamental modelling approach, whereas the unknown rates of the reactions
taking place are modelled within the empirical approach
Introduction to Modelling and Simulation
Computer Simulation

➢ In order to investigate the dynamic behaviour of a chemical process, we have to

simulate the resulting modelling equations.
➢ By simulate, we mean that the transient response of the state variables can be
found by numerically solving the differential–algebraic equations (DAEs).
➢ In order to perform the simulation of a process model, the following information is
required to specify:
Introduction to Modelling and Simulation
Computer Simulation

➢ initial values of the dependent variables including the values of the inputs
as functions of time, and
➢ constant parameters.
➢ computer simulation is used extensively to analyze the dynamics of chemical
processes or aid in the design of controllers and study their effectiveness in
controlling a process.
Introduction to Modelling and Simulation
Uses of Simulated Process Model

➢ The equation or set of equations that consist the mathematical model do not
represent exactly the real process.
➢ In other words, the process model cannot incorporate all of the features of the
true process.
➢ The process model can be used for the following purposes:
➢ To improve understanding of the process
➢ To train plant operating personnel
Introduction to Modelling and Simulation
Types of Mathematical Models

➢ To design the process controller

➢ To design the advanced controller
➢ To optimize process operating conditions
Introduction to Modelling and Simulation
Summary and conclusion

In this chapter, we have studied about several important terms, such as model,
process model, system, etc., and their details. Then the general form of the
conservation principle is outlined in terms of three fundamental quantities—mass,
energy and momentum. Subsequently, different groups of variables including the
state variable, and the state equation are presented in detail with a liquid tank
example. Also, different types of modelling equations are discussed in brief. Next,
different types of mathematical models are explained by taking appropriate
chemical process examples. We have also studied briefly about the computer
simulation of the process model.
Batch Reactor

➢ In a batch reactor, a given amount of material is introduced first, and no material

is fed or collected as the reaction proceeds.

➢ For large-scale production, continuous processing is almost always economically

beneficial to batch processing.

➢ Some industries use batch processing in the manufacture of relatively small

volumes of high-value added products.
Batch Reactor

➢ Batch mode of operation offers the flexibility of producing different materials, or

grades of material, using the same equipment, thereby reducing the initial
investment.
➢ The batch processing is also preferred when the product is highly sensitive and
regulated, as in the food and pharmaceutical industries.
➢ If something is made in a batch reactor, it can be tested and certified batch by
batch, and from a regulatory point of view, it is easier to deal with.
Batch Reactor

➢ The following cases are efficiently handled by the batch mode of operation;
➢ (i) Slow reactions are best handled in batch processing since temperature
and pressure are much easier to control in batch units

➢ (ii) Solids are easy to mix and handle in a batch process.

➢ (iii) Reactions in which oxygen from the air may interfere with.
Batch Reactor

➢ Although the batch reactor is very flexible, its operation and product quality
control are usually difficult. Batch processes are inherently transient in nature (no
steady state) and this behaviour leads to operation under a wide range of
conditions.
➢ However, a realistic dynamic process model can be used as a diagnostic tool to
identify the operating problems. Also, an efficient controller can maximize the
yield of desired product.
Batch Reactor

➢ In the present study, we will develop a mathematical model for a batch reactor. It
is recognized that the control of a batch reactor system provides an interesting
challenge in that the system has no steady state.
➢ We are interested to observe the closed-loop process response by implementing
a conventional proportional integral (PI) controller.
➢ Finally, the mathematical modelling of a semi-batch reactor will also be covered.
Batch Reactor
Batch Reactor Process Description

➢ Consider a batch reactor shown in Figure 1.6;

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.
Figure 1.6
Batch Reactor
Batch Reactor Process Description

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.
To follow the prescribed trajectory, both heating and
cooling of the process unit is necessary.

Figure 1.6
Batch Reactor
Batch Reactor Process Description

➢ 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.
➢ In this batch operation, B is the desired product.
➢ If the reaction goes on for a long time, the yield of undesired waste C will be high.
Batch Reactor
Batch Reactor Process Description

➢ Again if we stop the reaction too early, the conversion of A may be very low.

➢ In both situations, the yields of desired product B are low.

➢ Therefore, there is an optimum time when we can stop the operation and get the
maximum amount of desired product. This time is known as batch time.
Batch Reactor
Mathematical Model For Batch Reactor

➢ We make the following assumptions to develop the process model;

➢ Both the chemical reactions occurred in the example, batch reactor, are
exothermic.
➢ The reactor is well-insulated such that there is negligible heat exchange in
between the reactor and the external environment.
Batch Reactor
Mathematical Model For Batch Reactor

➢ The inlet and outlet coolant temperatures do not vary much due to a
sufficiently rapid flow rate of the coolant stream. Therefore, an average
water coolant temperature Tc is used in the mathematical model.
➢ The condensed steam is discharged at its saturation temperature
➢ We assume constant volume (V) reactor with constant mixture heat
capacity (Cp). i.e the volume refers to the volume of reaction mixture, not
the volume of reactor.
Batch Reactor
Mathematical Model For Batch Reactor

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

(23)
Batch Reactor
Mathematical Model For Batch Reactor

➢ The basis of most of reactor modelling is a set of fundamental balance equations.

➢ These equations are mathematical statements of physical laws that require

conservation of mass, energy, momentum, and quantities of particular chemical
species.

➢ The basic balance equation is:

Batch Reactor
Mathematical Model For Batch Reactor

(24)

(25)
Batch Reactor
Mathematical Model For Batch Reactor

Total Continuity Equation

➢ In the batch operation,
Net flow rate of mass into the reactor = 0,
Rate of generation of mass within the reactor = 0, and
Rate of accumulation of mass within the reactor =
Batch Reactor
Mathematical Model For Batch Reactor

➢ Since ρ is the mixture density and V is the mixture volume, and ρV becomes the
total mass inside the reactor. Substituting all these terms in Equation (25), we get
the total continuity equation as:

(26)

➢ We have assumed that V is constant and therefore according to the total

continuity equation, ρ remains unchanged (constant).
Batch Reactor
Mathematical Model For Batch Reactor

Component Continuity Equations

➢ For component A (reactant)
➢ In the component balance equation for species A,
Net flow rate of component A into the reactor = 0,
Rate of generation of component A by chemical reaction
= –(–rA)V = (rA)V, and
Rate of accumulation of component A within the reactor =
Batch Reactor
Mathematical Model For Batch Reactor

➢ By convention, (–rA) is the rate of disappearance of species A; consequently, (rA)

is the rate of formation of A.
➢ Here, NA represents the number of moles of species A in the system at time t.
➢ Now Equation (25) gives the following form for species A as:

(27)

that is, (28)

Batch Reactor
Mathematical Model For Batch Reactor

➢ where CA is the concentration of species A. Since the reaction has

second-order kinetics, so (29)
➢ where k1 represents the reaction rate constant. Substitution of Equation (29) into
Equation (28) gives:
(30)
➢ This is the component continuity or component mass balance equation for
species A.
Batch Reactor
Mathematical Model For Batch Reactor

➢ For component B (desired product)

In the component balance equation for species B,
Net flow rate of component B into the reactor = 0,
Rate of generation of component B by chemical reaction = –(–rB)V, and
Rate of accumulation of component B within the reactor =
Batch Reactor
Mathematical Model For Batch Reactor

➢ (–rB) is the rate of disappearance of species B and NB denotes the number of

moles of species B in the system at time t.
➢ After rearranging Equation (25) for the case of component B, we obtain

(31)

➢ Based on the specified reactions as stated earlier, we can write

(32)
Batch Reactor
Mathematical Model For Batch Reactor

➢ where CB is the concentration of species B and k2 denotes the reaction rate

constant. Substituting Equation (31) into Equation (32), finally we get

(33)

➢ This is the component continuity equation for species B.

Batch Reactor
Mathematical Model For Batch Reactor

Reaction Rate Constant

➢ The higher the temperature (T), the faster a given chemical reaction will proceed.
➢ Quantitatively this relationship between the rate of reaction and its temperature is
determined by the Arrhenius equation.
➢ According to the Arrhenius rate law, the reaction rate constant k (also known as
specific reaction rate constant) is expressed by;
Batch Reactor
Mathematical Model For Batch Reactor

(34)

➢ where = frequency factor or pre-exponential factor

➢ E = activation energy
➢ R = universal gas constant
➢ The exponential temperature-dependent function in the kinetic Equation (34)
represents one of the severe nonlinearities in chemical engineering systems.
Batch Reactor
Mathematical Model For Batch Reactor

➢ For the sample batch reactor, the Arrhenius equation [Equation (34)] gives the
following forms:
(35)

(36)

➢ The above two equations have been used in the component continuity and
energy balance equations.
Batch Reactor
Mathematical Model For Batch Reactor

Energy Balance Equation

➢ For the concerned batch reactor, Equation (25) can be expressed in terms of
energy as:

(37)
Batch Reactor
Mathematical Model For Batch Reactor

➢ Here, 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.
Batch Reactor
Mathematical Model For Batch Reactor

➢ Again, rate of energy added by the exothermic reactions

➢ Clearly, n = 2. The subscripts 1 and 2 are used for the reactions

and respectively
Batch Reactor
Mathematical Model For Batch Reactor

➢ (–∆H1) and (–∆H2) are the exothermic heats of reaction for the two reactions.

➢ It is well-known that the heat of reaction is negative for the exothermic reaction
and positive for the endothermic reaction.

➢ rate of accumulation of energy =

Batch Reactor
Mathematical Model For Batch Reactor

➢ Here, ρ, V and Cp all are constants, and h is the enthalpy (= CpT).

➢ Substituting all these energy terms in Equation (37), we obtain the following form:

(38)
Batch Reactor
Mathematical Model For Batch Reactor

➢ Rearranging,

(39)

➢ This is the energy balance equation for the sample batch reactor.
Continuous Stirred Tank Reactor

INTRODUCTION
➢ The continuous stirred tank reactor (CSTR) or backmix reactor is a tank type
reactor in which the contents are well stirred and it runs with continuous flow of
reactants as well as products.

➢ The CSTR is normally run at steady state.

➢ The main feature of this type of reactor is the complete uniformity of

concentration and temperature throughout the reactor due to the perfect mixing.
Continuous Stirred Tank Reactor

➢ Also, the concentration and temperature of the material leaving the tank must be
exactly the same as those of the material in the tank.

➢ The CSTR is widely used for large-scale production, whereas the batch
processing is preferred in case of small-scale operation.

➢ Compared to the batch processing, the continuous operation results in more

consistent product properties, an improved energy consumption and a higher
productivity through the reduction of inactive periods (filling, heating, cooling and
emptying).
Continuous Stirred Tank Reactor

➢ To ensure the successful operation of a continuous stirred tank reactor, it is very

much necessary to understand the dynamic characteristics.

➢ Realistic process model can predict the dynamic behaviours of a plant.

➢ If there is any fault in the plant, the process engineer may realize it through the
discrepancy between the model predictions and plant outputs. Then the
necessary corrective measures can be taken accordingly.
Continuous Stirred Tank Reactor
Process Description of Continuous Stirred Tank Reactor

➢ Reactant A is continuously supplied to the reactor

with a volumetric flow rate Fi, a molar
concentration (or composition) CAf and a
temperature Tf.

➢ The contents of the reactor are mixed with a

motorized agitator.

Figure 1.7: Schematic representation of

the example CSTR
Continuous Stirred Tank Reactor
Process Description of Continuous Stirred Tank Reactor

➢ An exit stream, which contains a mixture of both

the reactant A and product B, is withdrawn from
the reactor continuously with a volumetric flow rate
Fo, a composition CA and a temperature T.

➢ To remove the exothermic heat that is generated

due to the prescribed chemical reaction, a cooling
jacket surrounds the reactor.
Figure 1.7: Schematic representation of
the example CSTR
Continuous Stirred Tank Reactor
Process Description of Continuous Stirred Tank Reactor

➢ A coolant stream with a volumetric flow rate Fj and

an inlet temperature Tjin (< T) continuously takes
out the heat to maintain the desired reaction
temperature.

Figure 1.7: Schematic representation of

the example CSTR
Continuous Stirred Tank Reactor
Mathematical Model for Continuous Stirred Tank Reactor

➢ The assumptions made in the development of the reactor model are summarized
below.
➢ The heat losses from the process (well-insulated) to the atmosphere are
negligible.

➢ The mixture density (ρ) and heat capacity (Cp) are assumed constant.

➢ The coolant is perfectly mixed and therefore the temperature everywhere

in the jacket is the same (Tj).
Continuous Stirred Tank Reactor
Mathematical Model for Continuous Stirred Tank Reactor

➢ The mass of the metal walls is negligible so the thermal inertia of the
metal need not be considered.

➢ It is reasonably a good assumption (Luyben, 1990) because the heat

capacity of steel is only about 0.1 Btu/(lbm)(°F), which is an order of
magnitude less than that of water.

➢ There are no spatial variations in concentration, temperature, or reaction

rate throughout the reactor.
Continuous Stirred Tank Reactor
Mathematical Model for Continuous Stirred Tank Reactor

➢ The exit stream has the same concentration and temperature as the entire
reactor liquid.

➢ The overall heat transfer coefficient (Ui) is assumed constant.

➢ No energy balance around the jacket is considered. Indeed, the cooling

jacket temperature (Tj) can directly be manipulated in order to control the
desired reactor temperature (T).

➢ The reactor is a flat-bottomed vertical cylinder and the jacket is around the
outside and the bottom.
Continuous Stirred Tank Reactor
Mathematical Model Development for Continuous Stirred Tank
Reactor

Total Continuity Equation

➢ For the sample CSTR,
➢ Mass flow rate into the reactor = Fiρ,
➢ Mass flow rate out of the reactor = Foρ,
➢ Rate of production of mass within the reactor = 0, and

➢ Rate of accumulation of mass within the reactor =

Continuous Stirred Tank Reactor
Mathematical Model Development for Continuous Stirred Tank
Reactor
➢ Here, Ac is the cross-sectional area of the reactor, h the height of reactor liquid
and V(= Ach) the volume of reactor liquid.

➢ Substituting all these terms (mass/time) in Equation (24), we get

(40)

➢ We have assumed that the density of liquid inside the reactor is equal to the feed
density and is constant in time.
Continuous Stirred Tank Reactor
Mathematical Model Development for Continuous Stirred Tank
Reactor

➢ Therefore, equation (40) becomes:

➢ Now we need a hydraulic relationship between the reactor holdup (in terms of V
or h) and the exit flowrate Fo. We can assume (Stephanopoulos, 1998):
Continuous Stirred Tank Reactor
Mathematical Model Development for Continuous Stirred Tank
Reactor

➢ For the example CSTR, the above equation can be expressed as:

(41)

➢ Now inserting Equation (41) into Equation (9) and rearranging, we finally obtain
the following total mass balance equation:

(42)
Continuous Stirred Tank Reactor
Mathematical Model Development for Continuous Stirred Tank
Reactor

Component Continuity Equation

➢ We know, Flow rate of component A into the reactor = FiCAf,

➢ Flow rate of component A out of the reactor = FoCA,

➢ Rate of generation of component A by chemical reaction = – (–rA)V, and

➢ Rate of accumulation of component A within the reactor =

Continuous Stirred Tank Reactor
Mathematical Model Development for Continuous Stirred Tank
Reactor

➢ Here, (–rA) is the rate of disappearance of species A. Substituting all these terms
(mol/time) in the basic balance Equation (24), we obtain

(43)

(44)
Continuous Stirred Tank Reactor
Mathematical Model Development for Continuous Stirred Tank
Reactor

➢ Substituting Equation (9) in Equation (44) and simplifying, we get

(45)

➢ For the given first-order reaction, A → B the rate of disappearance is

(46)
Continuous Stirred Tank Reactor
Mathematical Model Development for Continuous Stirred Tank
Reactor

➢ Using the Arrhenius rate Equation, we obtain

(47)

➢ Substituting Equation (47) into Equation (46), we finally obtain the following
component mass balance equation:

(48)
Continuous Stirred Tank Reactor
Mathematical Model Development for Continuous Stirred Tank
Reactor

Energy Balance Equation

➢ In the energy balance equation,
➢ Rate of energy input into the reactor = FiρCpTf,
➢ Rate of energy out of the reactor = FoρCpT + UiAh (T – Tj),
➢ Rate of energy added by the exothermic reaction = (–∆H)V kCA
Continuous Stirred Tank Reactor
Mathematical Model Development for Continuous Stirred Tank
Reactor

➢ Rate of accumulation of energy =

➢ Here, Ah is the heat transfer area and (–∆H) represents the heat of reaction.
Using Equation (24), we get the following form:

(49)
Continuous Stirred Tank Reactor
Mathematical Model Development for Continuous Stirred Tank
Reactor

➢ Using Equation (9) and simplifying, we get

(50)

➢ This is the final form of the energy balance equation.

➢ We have assumed that the example CSTR is a flat-bottomed vertical cylinder and
the jacket is around the outside and the bottom.
Continuous Stirred Tank Reactor
Mathematical Model Development for Continuous Stirred Tank
Reactor

➢ Therefore, the heat transfer area is

Ah = (𝜋/4)d2 + 𝜋dh (51)

(4.12)

Or Ah = Ac + 𝜋dh (4.13)
(52)

where d is the diameter of the cylindrical reactor. Many reactors are such that the
jacket is only around the outside, not around the bottom of the reactor, and then

Ah = 𝜋dh (53)
(4.14)
Continuous Stirred Tank Reactor
Isothermal Constant-holdup CSTRs
➢ Fig. 1.8 represents a simple CSTR considered where product B is produced
and reactant A is consumed in each of the three perfectly mixed reactors by a
first-order reaction occurring in the liquid.

➢ It is assumed that the temperatures and holdups (volumes) of the three tanks
can be different, but both temperatures and the liquid volumes are assumed
to be constant (isothermal and constant holdup).

Figure 1.8. CSTR

Continuous Stirred Tank Reactor
Isothermal Constant-holdup CSTRs
➢ Density is assumed constant throughout the system, which is a binary
mixture of A and B.

➢ If the volume and density of each tank are constant, the total mass in each
tank is constant. Thus, the total continuity equation for the first reactor is

(54)

(55)
Continuous Stirred Tank Reactor
Isothermal Constant-holdup CSTRs

➢ We want to keep track of the amounts of reactant A and product B in each tank,
so component continuity equations are needed.

➢ However, since the system is binary and we know the total mass of material in
each tank, only one component continuity equation is required.

➢ Either B or A can be used. If we arbitrarily choose A, the equations describing the

dynamic changes in the amounts of reactant A in each tank are (with units of
kg•mol of A/min)
Continuous Stirred Tank Reactor
Isothermal Constant-holdup CSTRs

➢ We want to keep track of the amounts of reactant A and product B in each tank,
so component continuity equations are needed.

➢ However, since the system is binary and we know the total mass of material in
each tank, only one component continuity equation is required.

➢ Either B or A can be used. If we arbitrarily choose A, the equations describing the

dynamic changes in the amounts of reactant A in each tank are (with units of
kg•mol of A/min)
Continuous Stirred Tank Reactor
Isothermal Constant-holdup CSTRs

(56)

(57)
If the temperatures in the reactors are different, the k’s are different. The n refers to
the stage number.
Continuous Stirred Tank Reactor
Isothermal Constant-holdup CSTRs

➢ The volumes V, can be pulled out of the time derivatives because they are
constant.

➢ The flows are all equal to F but can vary with time. An energy equation is not
required because we have assumed isothermal operation.

➢ Any heat addition or heat removal required to keep the reactors at constant
temperatures could be calculated from a steadystate energy balance (zero time
derivatives of temperature).
Continuous Stirred Tank Reactor
Isothermal Constant-holdup CSTRs
➢ The three first-order nonlinear ordinary differential equations given in Eqs. (54)
are the mathematical model of the system.

➢ The parameters that must be known are V1, V2, V3, k1, k2, and k3.

➢ The variables that must be specified before these equations can be solved are F
and CA,. “Specified” does not mean that they must be constant.

➢ They can be time-varying, but they must be known or given functions of time.
They are the forcing functions.

➢ The initial conditions of the three concentrations (their values at time equal zero)
must also be known.
Continuous Stirred Tank Reactor
Isothermal Variable Holdups CSTRs
➢ If the previous example is modified slightly to permit the volumes in each
reactor to vary with time, both total and component continuity equations are
required for each reactor.

➢ To show the effects of higher-order kinetics, assume the reaction is now nth-
order in reactant A.

Figure 1.8. CSTR

Continuous Stirred Tank Reactor
Isothermal Variable Holdups CSTRs

(58)

(59)

(60)
Continuous Stirred Tank Reactor
Isothermal Constant-holdup CSTRs

➢ The mathematical model now contains six first-order nonlinear ordinary

differential equations.

➢ Parameters that must be known are k1, k2, k3, and n.

➢ Initial conditions for all the dependent variables that are to be integrated must be
given: CA1, CA2, CA3, V1, V2, and V3.

➢ The forcing functions CAo(t) and Fo(t), must also be given.

Continuous Stirred Tank Reactor
Isothermal Constant-holdup CSTRs

➢ The mathematical model now contains six first-order nonlinear ordinary

differential equations.

➢ Parameters that must be known are k1, k2, k3, and n.

➢ Initial conditions for all the dependent variables that are to be integrated must be
given: CA1, CA2, CA3, V1, V2, and V3.

➢ The forcing functions CAo(t) and Fo(t), must also be given.

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