Process Modelling and

Simulation

Introduction
Ms. N. DEEPA PRIYA
Assistant Professor
Department of Chemical Engineeringg
Kongu Engineering College
Perundurai, TN, India
 Process Design – Three stages
 Process Synthesis
◦ Flowsheet of the process I constructed and this includes all the
equipment and their interconnections
◦ Objective : to find best flowsheet and optimum design
considerations
 Process Analysis
◦ Solving material and energy balances for steady state process
◦ Sizing and costing of equipment
◦ Evaluating the worth of flowsheet
(Design and analysis mode)
 Optimization
◦ Modifications of both plant design procedures and plant operating
conditions have been made in order to reduce cost and meet
constraints
Process Modelling and Simulation,
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Ms.N.Deepa Priya , Department of Chemical Engineering, Kongu Engineering College, Perundurai, TN
Process Modelling and Simulation,
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Ms.N.Deepa Priya , Department of Chemical Engineering, Kongu Engineering College, Perundurai, TN
 System

 Typically consists of components which

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

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Ms.N.Deepa Priya , Department of Chemical Engineering, Kongu Engineering College, Perundurai, TN
 Model
 A simplified representation of those
aspects of an actual process that are being
investigated

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Ms.N.Deepa Priya , Department of Chemical Engineering, Kongu Engineering College, Perundurai, TN
 Representation and
working of some
system of interest

Models are often Representation of

used as the system that
quantitative and allows for
investigation of the
technical analysis Properties of the
sometimes in system & in some
fundamental cases future
analysis outcomes
MODEL is a simplified
representation of those
aspects of an actual
processes that are being
Accurate product investigated
quality, proceed at
high rate, high
temperature and Similar to but,
high pressure - a simpler than the
change bring about system
complex and non-
linear changes in
other variables Purpose of the
model is to enable
the analyst to
predict the effect of
changes to the
system
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Ms.N.Deepa Priya , Department of Chemical Engineering, Kongu Engineering College, Perundurai, TN
 Modelling
 Modelling can reduce the cost of a process and
make the progress faster

 As an example when you need to build a ship

you can create few models of it and find the best
solution. This is not possible in absence of
modelling because you cannot build several
ships and select one in reality

 Therefore present designers are able to optimize

their design
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Ms.N.Deepa Priya , Department of Chemical Engineering, Kongu Engineering College, Perundurai, TN
 Simulation
 Simulation is a technique of studying and
analysing the behaviour of a real world or an
imaginary system by mimicking it on a computer
application

 A simulation is works on a mathematical model

that describes the system

 In a simulation, one or more variable of the

mathematical model is changed and resulted
changes in other variables are observed.

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Ms.N.Deepa Priya , Department of Chemical Engineering, Kongu Engineering College, Perundurai, TN
 Simulation…
 Simulations enable users to predict the behaviour
of the real world system

 As an example, behaviour of a ship can be

simulated using a mathematical model describes
the governing laws of physics (fluid statistics and
dynamics) (Batch Reactor)

 Users can change the variable such as speed,

weight and observe the stability of the ship
(Variables : Temperature, flowrate..)
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Ms.N.Deepa Priya , Department of Chemical Engineering, Kongu Engineering College, Perundurai, TN
 Simulation…
 Simulations help designers to optimize their
systems by doing necessary changes and obtain
good results

 They can try different designs while changing

properties in virtual environment so that money
and time can be saved

 Users can run simulations slower or faster than

the real world and that may helps to figure out
more details
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Ms.N.Deepa Priya , Department of Chemical Engineering, Kongu Engineering College, Perundurai, TN
 Advantages of Simulation
 Study the behaviour of a system without
building it

 Results are accurate in general, compared to

analytical model

 Help to find un-expected phenomenon,

behaviour of the system

 Easy to perform ``What-If'' analysis

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Ms.N.Deepa Priya , Department of Chemical Engineering, Kongu Engineering College, Perundurai, TN
 Disadvantages of Simulation
 Expensive to build a simulation model

 Expensive to conduct simulation

 Sometimes it is difficult to interpret the

simulation results

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Ms.N.Deepa Priya , Department of Chemical Engineering, Kongu Engineering College, Perundurai, TN
 Difference between modeling and simulation
 Both computer modelling and simulations are
computer applications which represent a real world or
imaginary system
 Both computer modelling and simulations help
designers to save time and money
 A simulation is changing one or more variables of a
model and observing the resulted changes
 Although a model always tries to represent the actual
system, a simulation may try to observe the results by
doing impossible (in real world) changes
 A model can be considered as a static and a simulation
can be considered as dynamic as the variables of a
simulation get always changed.
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Ms.N.Deepa Priya , Department of Chemical Engineering, Kongu Engineering College, Perundurai, TN
 Deterministic Process Stochastic Process
 The observables take on a  The observables change in a
continuous set of values in a well- random manner and often
defined manner discontinuously
 The output variable most  The output variable is not directly
representative of the processes related to the input variable
uniquely determined by input  These processes are described in
variable terms of statistics and probabilistic
 These process can be adequately theory
described by classical analysis and  Eg: contact-catalytic process
numerical methods (packed beds) in which the yield
 Eg: CSTR of the product diminishes with
decrease in the activity in the
catalyst as it ages with time and
the pulse properties (pulse
frequency, pulse velocity, pulse
Process Modelling and Simulation,
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Ms.N.Deepa Priya , Department of Chemical Engineering, Kongu Engineering College, Perundurai, TN 14
 Modelling – Two Groups
 Physical Modelling
 Mathematical Modelling

 The specific application of mathematical

modeling in chemical engineering is known as
chemical systems modeling

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Ms.N.Deepa Priya , Department of Chemical Engineering, Kongu Engineering College, Perundurai, TN
 Physical Modelling
 The experiment is carried out directly on the real
process

 The process of interest is reproduced on different

scales, and the effect of physical features and linear
dimensions is analyzed

 The experimental data’s are reduced to relationships

involving dimensionless groups made of various
combinations of physical quantities & linear
dimensions

 The resulting models are also known as “Empirical

Models”
Process Modelling and Simulation,
Ms.N.Deepa Priya , Department of Chemical Engineering, Kongu Engineering College, Perundurai, TN
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 Physical Modelling…
 Physical modelling consists in seeking the same or nearly
the same similarity criteria for the model and the real
process

 The real process is modelled on a progressively

increasing scale, with the principal linear dimensions
scaled up in proportion (the similarity principle)

 Thus, a physical model is restrained directly within the

system where the real process of interest takes place

 This approach requires that the process be modelled upto

the commercial scale, along with the complex systems
that one has to deal with in chemical engineering
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Ms.N.Deepa Priya , Department of Chemical Engineering, Kongu Engineering College, Perundurai, TN
 • Such as single-phase fluid-
flow or heat transfer systems
Simple • The similarity principle and
systems modelling are justified
because the number of criteria
involved is limited
• Processes are described by
complex system of equations,
Complex
one has to deal with a large set
systems
of similarity criteria that are
not simultaneously compatible

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Ms.N.Deepa Priya , Department of Chemical Engineering, Kongu Engineering College, Perundurai, TN
 Eg : Industrial Heat Exchanger
 For computing the heat –transfer co-
efficients that are required for designing a
heat exchanger, the empirical correlations
(Nu=cRemPrn), developed at laboratory
scale could be scaled up to industrial scale
using geometric and dynamic similarities.

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Ms.N.Deepa Priya , Department of Chemical Engineering, Kongu Engineering College, Perundurai, TN
 Mathematical Modelling
 A mathematical model is a description of a system using
mathematical concepts and language
 The process of developing a mathematical model is termed
mathematical modelling
 Mathematical models are used in the natural sciences (such
as physics, biology, earth science, meteorology) and
engineering disciplines (such as chemical engineering,
computer science, artificial intelligence), as well as in the
social sciences (such as economics, psychology, sociology,
political science)
 Physicists, engineers, research analysts, and economists
use mathematical models most extensively
 A model may help to explain a system and to study the
effects of different components, and to make predictions
about behaviour.
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Ms.N.Deepa Priya , Department of Chemical Engineering, Kongu Engineering College, Perundurai, TN
 Objective
 To predict the behavior of a process and to work
out ways to control its course

The choice of a model and whether or not it

represents the typical features of the process in
question may well decide the success or failure of
an investigation

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Ms.N.Deepa Priya , Department of Chemical Engineering, Kongu Engineering College, Perundurai, TN
  A good model should reflect the important factors
affecting a process, but must not be crowded with
minor, secondary factors that will complicate the
mathematical analysis and might render the
investigation difficult to evaluate

 Depending on the process under investigation, a

mathematical model may be a system of algebraic
or differential equations or a mixture of both

 It is important that the model should represent

with sufficient accuracy both quantitative and
qualitative properties of the prototype process and
should adequately for the real process
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Ms.N.Deepa Priya , Department of Chemical Engineering, Kongu Engineering College, Perundurai, TN
  Mathematical modelling involves the simulation of
a process on a computer by changing in the
interlinked variables

 Using this technique, all promising alternatives can

be simulated in order to arrive at an optimum model
and, as a consequence, to optimize the process itself
within a relatively short time

 Mathematical model is economic and less time

consuming than physical modelling

 Mathematical modelling also uses the principles of

analogies, or correspondence between different
physical phenomena, described by analogous
mathematical equations
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Ms.N.Deepa Priya , Department of Chemical Engineering, Kongu Engineering College, Perundurai, TN
  An example is the analogy among energy,
heat, mass and electricity transport as is
demonstrated below:

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Ms.N.Deepa Priya , Department of Chemical Engineering, Kongu Engineering College, Perundurai, TN
Process Modelling and Simulation,
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Ms.N.Deepa Priya , Department of Chemical Engineering, Kongu Engineering College, Perundurai, TN
 Steps in mathematical modelling
1. Formalization – the mathematical description
of the process under investigation

2. Development of an algorithm for the process

3. Testing of the model and the solution derived

from it

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Ms.N.Deepa Priya , Department of Chemical Engineering, Kongu Engineering College, Perundurai, TN
 Advantages of Mathematical
Modelling
 It involves the simulation of a process on a
computer by changing the interlinked variables –
using this technique all alternatives can be
simulated in order to arrive at an optimum model
and to optimize the process within a short time

 Economic and less time consuming than physical

modelling

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Ms.N.Deepa Priya , Department of Chemical Engineering, Kongu Engineering College, Perundurai, TN
 Applications of mathematical
models
 In marketing
 In synthesis
 Design
 In control
 In safety

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Ms.N.Deepa Priya , Department of Chemical Engineering, Kongu Engineering College, Perundurai, TN
 Chemical Systems Modelling
Performing experiments and interpreting the
results is routine in all applied sciences research

 First Method – Quantitative investigation,

introducing mathematical principles at the
earliest stage, since they may influence the
course of investigation

 Second Method – Collection of all relevant

physical information in the form of conservation
laws and rate equations
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Ms.N.Deepa Priya , Department of Chemical Engineering, Kongu Engineering College, Perundurai, TN
  These are then applied to the model, and the result
should be a mathematical equation which describes the
system

 The type of mathematical equation (algebraic,

differential, finite difference etc.,) will depend upon
both the system under investigation and the model

 For a particular system, if the model is simple, the

equation may be elementary; whereas if the model is
more refined, the equation will be more complex

 Appropriate mathematical techniques are then applied

to this equation and a result is obtained

 This mathematical result must then be interpreted using

the original model in order to give its physical
significance

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Ms.N.Deepa Priya , Department of Chemical Engineering, Kongu Engineering College, Perundurai, TN
 Advantages of Chemical Systems
Modelling

 Cheaper, Safer and Faster to conduct the kinds of

studies listed above on mathematical model
simulations than experimentally on an operating
unit

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Ms.N.Deepa Priya , Department of Chemical Engineering, Kongu Engineering College, Perundurai, TN
Principles of Formulation
 A. Basis
 The basis for mathematical models are
fundamental physical and chemical laws, such
as the

◦ Law of conservation of mass

◦ Law of conservation of energy
◦ Law of conservation of momentum

 Time derivatives were included to study the

dynamics

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Ms.N.Deepa Priya , Department of Chemical Engineering, Kongu Engineering College, Perundurai, TN
 The Law of Conservation of Mass states that matter can be
changed from one form into another, mixtures can be
separated or made, and pure substances can be decomposed,
but the total amount of mass remains constant

 The Law of conservation of energy is a law of science that

states that energy cannot be created or destroyed, but only
changed from one form into another or transferred from one
object to another

 The Law of conservation of momentum states that the total

momentum of a closed system does not change. This means
that when two objects collide the total momentum of the
objects before the collision is the same as the total momentum
of the objects after the collision.
Total momentum means the momentum of object 1 plus the
momentum of object 2.
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 B. Assumptions
 The most vital role that the engineer plays in modeling is in
exercising his engineering judgement as to what assumptions
can be validly made

 An extremely rigorous model that includes every phenomenon

down to microscopic detail would be so complex that it would
take a long time to develop and might be impractical to solve

 An engineering compromise between a rigorous description and

getting an answer that is goal enough is always required. This
has been called as “optimum sloppiness” – involves making as
many simplifying assumptions as are reasonable

 In practice optimum usually corresponds to a model which is as

complex as the available computing facilities will permit
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Ms.N.Deepa Priya , Department of Chemical Engineering, Kongu Engineering College, Perundurai, TN
  The development of a model that incorporates the
basic phenomena occurring in the process requires
a lot of skill, ingenuity and practice

 It is an area where the creativity and

innovativeness of the engineer is a key element in
the success of the process

 The assumptions that are made should be carefully

considered and listed

 They improve limitations on the model that should

always be kept in mind when evaluating its
predicted results
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Ms.N.Deepa Priya , Department of Chemical Engineering, Kongu Engineering College, Perundurai, TN
 C. Mathematical Consistency of
Model
 Once all the equations of the mathematical model have been
written it is usually a good idea, particularly with big, complex
systems of equations, to make sure that the number of variables
equals the number of equations. The so-called “degrees of
freedom” of the system must be zero in order to obtain a
solution

 If this is not true, the system is underspecified or over specified

and something is wrong with the formulation of the problem

 It is required to check the units of all terms in all equations

 It is essential to be particularly careful of the time unit of

parameters in dynamic models
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Ms.N.Deepa Priya , Department of Chemical Engineering, Kongu Engineering College, Perundurai, TN
 D. Solution of the model equations

 The available solution techniques and tools

must be kept in mind as a mathematical model
is developed

 An equation without anyway to solve is not

worth much

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Ms.N.Deepa Priya , Department of Chemical Engineering, Kongu Engineering College, Perundurai, TN
 E. Verification
 An important but often neglected part of developing a
mathematical model is proving that the model describes
the real-world situation

 At the design stage this sometimes cannot be done

because the plant has not yet been built

 However, even in this situation there are usually either

similar existing plants or a pilot plant from which some
experimental dynamic data can be obtained

 The design of experiments to test the validity of a

dynamic model can sometimes be a real challenge and
should be carefully thought out
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Ms.N.Deepa Priya , Department of Chemical Engineering, Kongu Engineering College, Perundurai, TN
 References :

 Luyben W.L., “Process Modeling, Simulation and

Control for Chemical Engineers”, 2nd Edition,
McGraw Hill Book Company, New York, 1990

 Babu B.V., “Process Plant Simulation”, Oxford

University Press, New Delhi, 2004

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Ms.N.Deepa Priya , Department of Chemical Engineering, Kongu Engineering College, Perundurai, TN