KKEK 3152 Modelling of Chemical Processes

Week 1: Introduction
Lecturer: Tan Chee Keong
Semester 1, Session 2016/2017
9 September 2016
Department of Chemical Engineering
University of Malaya

Introduction
Summary

Outline

Introduction
Introduction to Process Modelling
Model Representation
Types of Modelling Equations
Types of Mathematical Models

Summary

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Introduction
Summary

Introduction to Process Modelling

Model Representation
Types of Modelling Equations
Types of Mathematical Models

What is Process Modelling?

Modelling is a discipline for developing an understanding of
the behaviour of a system.
Models are used particularly in sciences and engineering
disciplines as well as in social sciences (e.g., sociology and
economics).
A process model is a set of mathematical equations (including the necessary input data to solve the equations) that
allows us to predict the behaviour of a chemical process
system.

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Introduction
Summary

Introduction to Process Modelling

Model Representation
Types of Modelling Equations
Types of Mathematical Models

Why Process Modelling?

We want to:
predict the future of a process, e.g., to predict the response
of the process to an input and the stability of the system
optimise the design of a unit operation
automate systems

In short, improving or understanding chemical process operation is a major overall objective for developing a process
model.

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Introduction
Summary

Introduction to Process Modelling

Model Representation
Types of Modelling Equations
Types of Mathematical Models

Modelling in Chemical Engineering

Operator training
Process operators can learn the proper response to various
conditions, before having to experience them on the actual
process.

Process design
A dynamic process model can be used to properly design
chemical process equipment for a desired production rate.

Safety
Stability and dynamics: how long it will take after a valve fails
for a system to reach a certain pressure or temperature?

Control system design

Feedback control systems are used to maintain process variables at desired values. You will learn this in detail in the
course KKEK 3154 Process Control.
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Introduction
Summary

Introduction to Process Modelling

Model Representation
Types of Modelling Equations
Types of Mathematical Models

Basic Elements of a Model

States: x

Inputs: u

Process

Outputs: y

A process model is a set of mathematical equations which

predicts certain unknown variables we are interested in from
the initial conditions and some input variables.
The unknown variables are called model output y . They are
usually dependent on state variables x.
The inputs variables are denoted as u. Examples are flow
rate and compositions.
Besides, parameters are also present in the mathematical
model, e.g., density.

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Introduction
Summary

Introduction to Process Modelling

Model Representation
Types of Modelling Equations
Types of Mathematical Models

Basic Elements of a Model

A state variable is a variable that arises naturally in the accumulation term of dynamic material or energy balance. A
state variable is measurable (at least conceptually) quantity
that indicate the state of a system. For example:
Temperature is the common state variable that arises from a
dynamic energy balance.
Concentration is a state variable that arises when dynamic
component balances are written.

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Introduction
Summary

Introduction to Process Modelling

Model Representation
Types of Modelling Equations
Types of Mathematical Models

Example of a Model: Surge Tank

Surge tanks are often used to smooth flow rate fluctuations
in liquid streams flowing between chemical processes.
Consider a liquid surge tank with one inlet stream and one
outlet stream:
Fi

h
Fo
Find how the height of the liquid in the tank varies as a
function of time as the inlet flow varies.
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Introduction
Summary

Introduction to Process Modelling

Model Representation
Types of Modelling Equations
Types of Mathematical Models

Example of a Model: Surge Tank

The dynamic model can be represented as:
A

dh
= Fi Fo
dt

(1)

If we manipulate the inlet flow rate Fi to control the height,

then the input variable is Fi
If Fo is measured, the output variable is Fo
As the height h appears in the accumulation term in the
dynamic equation, the state variable is h

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Introduction
Summary

Introduction to Process Modelling

Model Representation
Types of Modelling Equations
Types of Mathematical Models

Types of Modelling Equations

A mathematical process model usually consists of the following types of equations:

Algebraic equations
Ordinary differential equations (ODEs)
Partial differential equations (PDEs)

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Introduction
Summary

Introduction to Process Modelling

Model Representation
Types of Modelling Equations
Types of Mathematical Models

Algebraic Equations
Example 1: The ideal gas equation:
PV = nRT

(2)

where P is the pressure, V is the volume, n is the number of moles, R is the universal gas constant and T is the
temperature
Example 2: Pressure P of a liquid at depth h:
P = gh

(3)

where g represents gravitational acceleration

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Introduction
Summary

Introduction to Process Modelling

Model Representation
Types of Modelling Equations
Types of Mathematical Models

Ordinary Differential Equations

Example 1: Consider a hot steel bar immersed in a cool pan
of water:
hA
dT
=
(T T )
(4)
dt
VCp
where h is the heat transfer coefficient, A is the surface area
of the bar, T is the temperature of the bar, T is the temperature of water and Cp is the specific heat capacity.
Example 2: Bessels equation which describes heat conduction in cylindrical systems:
x2

dT
d 2T
+x
+ x 2T = 0
2
dx
dx

(5)
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Introduction
Summary

Introduction to Process Modelling

Model Representation
Types of Modelling Equations
Types of Mathematical Models

Partial Differential Equations

Partial differential equations occur when the unknown variables are dependent on the time and spatial domain (or
multi-dimensional spatial domain).
Example: Heat conduction in a bar where the temperature
varies with both space and time:
T
2T
=
t
x 2

(6)

where x denotes the position of the rod and t denotes the

time.

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Introduction
Summary

Introduction to Process Modelling

Model Representation
Types of Modelling Equations
Types of Mathematical Models

Types of Mathematical Models

Mathematical models can be classified in several ways:

Linear model vs nonlinear model
Static model vs dynamic model
Lumped parameter model vs distributed parameter model
Fundamental model vs empirical model

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Introduction
Summary

Introduction to Process Modelling

Model Representation
Types of Modelling Equations
Types of Mathematical Models

Linear Model vs Nonlinear Model

A model is linear if the model comprises of linear algebraic
equations or linear ODEs or both.
Example 1: Pressure P of a liquid at depth h
P = gh

(7)

where g represents gravitational acceleration

Example 2: The rate of change of x is described by:
dx
= x
dt

(8)

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Introduction
Summary

Introduction to Process Modelling

Model Representation
Types of Modelling Equations
Types of Mathematical Models

Linear Model vs Nonlinear Model

A model is nonlinear if it consists the nonlinear algebraic
equations and/or nonlinear ODEs.
The nonlinear model may include linear form of equations.
Example 1: The flow rate out of a tank follows a square root
relationship:

(9)
Fo = k h
where Fo is the outlet flow rate, k is a constant and h is the
height of the liquid.
Example 2: The rate of change of x follows the following
relationship:
dx
= x 2 + 4x 5
(10)
dt
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Introduction
Summary

Introduction to Process Modelling

Model Representation
Types of Modelling Equations
Types of Mathematical Models

Static Model vs Dynamic Model

A static model is developed based on the steady state information, in which the variable does not change with time.
Static model are typically represented with algebraic equations.
In dynamic model, the variables change with time. The dynamic models are usually captured by differential equations.

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Introduction
Summary

Introduction to Process Modelling

Model Representation
Types of Modelling Equations
Types of Mathematical Models

Static Model vs Dynamic Model

Consider the following example:
Fi

h
Fo
The dynamic model can be represented as:
A

dh
= Fi Fo
dt

(11)

which is a differential equation.

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Introduction
Summary

Introduction to Process Modelling

Model Representation
Types of Modelling Equations
Types of Mathematical Models

Static Model vs Dynamic Model

At steady state, the derivative term becomes zero:
Fis = Fos

(12)

which is an algebraic equation.

Hence, the static model, which comprises of algebraic equations, is obtained from the dynamic modelling equations by
considering no change of any variable with time.
Static model is only suitable to use for steady state analysis.

The dynamic model can be employed to predict the process

behaviors adequately at static as well as dynamic conditions.
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Introduction
Summary

Introduction to Process Modelling

Model Representation
Types of Modelling Equations
Types of Mathematical Models

Lumped Parameter Model vs Distributed Parameter

Model
For lumped parameter model, the variables are considered
to be uniform throughout the entire system, varying only
with one independent variable (e.g., time).
The dependency of the variable has been lumped into one
single independent variable.
In distributed parameter system, the process variables vary
with both spatial position and time. There are more than
one independent variable.
Distributed parameter system are usually represented by
partial differential equations.
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Introduction
Summary

Introduction to Process Modelling

Model Representation
Types of Modelling Equations
Types of Mathematical Models

Lumped Parameter Model vs Distributed Parameter

Model
Consider the following heat conduction process:

(a) T varies with x

(b) T unvarying

For Figure (a), the temperature changes with x and t. This

gives the following distributed parameter model (PDE):
2T
1 T
=
2
t
x

(13)

where is a constant.
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Introduction
Summary

Introduction to Process Modelling

Model Representation
Types of Modelling Equations
Types of Mathematical Models

Lumped Parameter Model vs Distributed Parameter

Model
If the conduction occurs very fast relative to the convection,
uniform temperature distribution in the system can be assumed, as shown in Figure (b).
In this case, the temperature only changes with time. The
system can be modelled as the lumped parameter model:
dT
hA
=
(T T )
dt
VCp

(14)

The dependency of temperature with the spatial domain has

been lumped into one single independent variable (time).
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Introduction
Summary

Introduction to Process Modelling

Model Representation
Types of Modelling Equations
Types of Mathematical Models

Fundamental Model vs Empirical Model

Fundamental models are based on physical-chemical relationship. For example, the liquid surge tank system which is
based on mass balance. They are also called first-principles
models.
Advantages:
better represent the behaviour of process dynamics
applicable over wide ranges of conditions

Disadvantages:
time-consuming to develop
unknown parameters which need to be determined, e.g., reaction rate constants, heat transfer coefficients
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Introduction
Summary

Introduction to Process Modelling

Model Representation
Types of Modelling Equations
Types of Mathematical Models

Fundamental Model vs Empirical Model

Empirical model are derived from measured data in the actual process. The model is obtained using numerical methods, e.g. least square method.
Advantages:
easier to develop than fundamental models

Disadvantages:
only applicable for the operating range in which the models
are constructed

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Introduction
Summary

Introduction to Process Modelling

Model Representation
Types of Modelling Equations
Types of Mathematical Models

Fundamental Model vs Empirical Model

Another type is the mix or hybrid model, by combining fundamental and empirical models, thus utilising the benefits
of both.
Example: In modelling of polymerisation reactors, the mass
balance equations for the reactants are developed using the
fundamental approach, whereas the unknown rates of reactions taking place are modelled using the empirical approach.

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Introduction
Summary

Summary

Understand context of process modelling.

Understand and identify the input, state and output variables of a model.
Learnt different forms of modelling equations, i.e., algebraic
equations, ODEs and PDEs
Learnt different types of mathematical models, e.g., linear,
nonlinear and dynamic models

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