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
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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
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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
