CHME 506: Process Modelling &

Simulation
The model represents the system itself, whereas the simulation
represents the operation of the system over time.
Model: Mathematical characterization of a physical system
https://www.youtube.com/watch?v=FOVk9GVphGo

Department of Chemical & Petroleum Engineering

UAE University

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 Modeling
➢ Modeling is the process of producing a model.
➢ A model is a representation of the construction and
working of some system of interest.
➢ A model is similar to but simpler than the system it
represents.
➢ One purpose of a model is to enable the analyst to predict
the effect of changes to the system.

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 Simulation
• Simulation is the reproduction of the
operation of a real-world process or
system over time.
• The act of simulating something first requires
that a model be developed; this model
represents the key characteristics or
behaviors/functions of the selected physical
or abstract system or process

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Course Objectives
To enable you to:

1. model steady and dynamic behaviour of

chemical engineering systems
2. understand the underlying mathematical
problems, and some awareness of the
available analytical and numerical
solution techniques.

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Course References

1. Alkis Constantinides & Navid Mostoufi “Numerical

Methods for Chemical Engineers with MATLAB
Applications”, Prentice Hall, 1999.
2. Stanley Walas, “Modeling Differential Equations in
Chemical Engineering”, Butterworth-Heinemann,
1991.
3. Steven Chapra & Raymond Canale, “ Numerical
Methods for Engineers”, 4th edition, McGraw Hill,
2002.
4. S. Pushpavanam, “Mathematical Methods in
Chemical Engineering”, Prentice Hall, 1998.
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LECTURE #1

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What does “Model” mean?
• Representation of a physical system by
mathematical equations
• (Models at their best are no more than approximation
of the real process )
• Equations are based on fundamental laws of
physics (conservation principle, transport
phenomena, thermodynamics and chemical
reaction kinetics).

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 What does “Simulation”
mean?
• Solving the model equations analytically
or numerically.
• Modeling & Simulation are valuable tools: safer
and cheaper to perform tests on the model using
computer simulations rather than carrying
repetitive experimentations and observations on
the real system.

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 System
Boundary

Classification based on
System
thermodynamic Suroundings

principles

· Isolated system. Classification based on

· Closed system. number of phases
· Open system.
•· Homogeneous system.
•· Heterogeneous system.
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 Models

Empirical
Theoretical Semi-empirical
based on experimental
based on fundamental plant data.
principles

Steady state VS. dynamic

Lumped VS. distributed parameters
Linear Vs Non-linear
Continuous VS discrete
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Deterministic VS probabilistic models
What does “Steady state and
Dynamic” means?
In all processes of interest, the
operating conditions (e.g., temperature,
pressure, composition) inside a process
unit will be varying over time.
Steady-state: process variables will not be
varying with time

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Why Dynamic Behaviour?
A subject of great importance for the:
1. Study of operability and controllability of
continuous processes subject to small
disturbances
2. Development of start-up and shut-down
procedures
3. Study of switching continuous processes from
one steady-state to another
4. Analysis of the safety of processes subject to
large disturbances
5. Study of the design and operation procedures
for intrinsically dynamic processes 12
(batch/periodic/separation)
Systematic Model Building
1. Problem definition (inputs, outputs, etc.)

2. Identify controlling (chemical reaction, diffusion,

factors fluid flows, etc.)

3. Evaluate the problem

data

4. Construct the model

5. Solve the model

6. Verify the solution

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7. Validate the model (compare with experiments)
Ingredients of Process Models
1. Assumptions
– Time, spatial characteristics
– Flow conditions

2. Model equations and characterising

variables
– Mass, energy, momentum

3. Initial conditions
4. Boundary conditions
5. Parameters 14
Process Classification:
Batch vs. Continuous
Batch:
➢feedstocks for each processing step (i.e.,
reaction, distillation) are charged into the
equipment at the start of processing; products
are removed at the end of processing

➢transfer of material from one item of

equipment to the next occurs discontinuously –
often via intermediate storage tanks

➢batch processes are intrinsically dynamic –

conditions within the equipment vary over the
duration of the batch 15
Batch Example: Kinetics

0.70
[A]
0.60 [C]
Concentrations [mol/m3]

[D]
0.50 [B]

0.40

0.30

0.20

0.10

0.00
0.0 100.0 200.0 300.0 400.0 500.0 600.0
Time [s] 16
Variations on Batch Operation
Semi-batch (fed-batch):
• One or more feedstocks to a batch unit
operation to be added during the batch

Semi-continuous:
• Some products are removed during the batch

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Process Classification:
Batch vs. Continuous
Continuous:
➢Involve continuous flows of material from one
processing unit to the next

➢Usually designed to operate at steady-state;

due to external disturbances, even continuous
processes operate dynamically

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 Continuous Example: PFR
Fc, Tcin

r
pFin, Tf in, vin
z

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Variations on
Continuous Operation
Periodic:
• Continuous processes subjected to a periodic (e.g.,
sinusoidal or square wave) variation of one or more of
the material/energy input streams
Industrially Important Examples
• Periodic adsorption – periodic conditions
(pressure/temperature) regulates preferential adsorption
and desorption of different species over different parts of
the cycle
• Periodic catalytic reaction – involves variation of feed
composition; under certain conditions the average
performance of the reactor is improved
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Lumped vs. Distributed
Lumped Operations:
(Almost) perfect mixing – at any particular time
instant, the values of operating conditions are
(approximately) the same at all points within
the unit
Distributed Operations:
Imperfect mixing will result in different
operating conditions at different points even at
the same time → existence of distributions of
conditions over spatial domains
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Lumped vs. Distributed:
Mathematical Considerations
Lumped Operations:
• Characterised by a single independent variable
(time)
• Their modelling can be effected in terms of
ordinary differential equations (ODEs)
Distributed Operations:
• Introduce additional independent variables
(e.g., one or more spatial co-ordinates, particle
size, molecular weight, etc.)
• Involves partial differential equations (PDEs) in
time
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Lumped vs. Distributed:
How do I decide?
Deciding on whether to model a system
as lumped or distributed operations is a
matter of judgement for the modeller.

Must Consider:
• Objectives of the model being constructed
(control, optimisation, operating procedures)
• Required predictive accuracy
• Information available for model validation
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Conservation Laws
Mathematical Modelling:
– Encoding physical behaviour as a set of
mathematical relations
– Involves application of fundamental
physical laws
– Consider a subset of the universe as a
system of interest – the position of the
boundary separating the system and its
surroundings may vary with time

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Conservation Laws:
General Form
Conservation laws describe the variation of
the amount of a “conserved quantity” within
the system over time:

 rate of   rate of   rate of   rate of   rate of 

         
 accumulation   flow of   flow of   generation of   consumption of 
 of conserved  =  conserved  −  conserved  +  conserved  −  conserved 
         
(1.1)
 quantity   quantity   quantity   quantity   quantity 
 within system  into system  from system  within system  within system 
         

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Conserved Quantities

Typical conserved quantities:

• Total mass (kg)
• Mass of an individual species (kg)
• Number of molecules/atoms (mol)
• Energy (J)
• Momentum (kg.m/s)

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Conservation Laws:
Comments
• Conservation laws provide a simple and systematic “balance”
• With a generation term, conservation laws may be written for
any physical quantity
• The usefulness of a particular law depends on whether or not
we possess the necessary physical knowledge to quantify each
term
• Often, the rate of generation of one quantity is related to the
rate of generation (or consumption) of another – this may affect
the quantities to which we can apply a conservation law
– e.g., A⎯
⎯→ B
 rate of   rate of 
   
 generation  =  consumptio n
 of B   of A 
   
– If we cannot characterise the either rate, a conservation law will
not prove to be useful
– A conservation law on (A+B) will since it does not involve a 27
generation term
Distributed Systems:Microscopic balance

• The balance equation is written over a differential element within

the system to account for the variation of the state variables from
point to point in the system, besides its variation with time.

• Each state variable V of the system is assumed to depend on the

three coordinates x,y and z plus the time. i.e. V = V(x,y,z,t).

• The selection of the appropriate coordinates depends on the

geometry of the system under study. It is possible to convert from
one coordinate system to an other.

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Perfect Mixing Assumption

All intensive properties of the stream(s)

leaving a perfectly mixed system are
identical to those inside the system.

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 Macroscopic balance

For lumped parameter systems the process state

variables are uniform over the entire system, that is each
state variable V do not depend on the spatial variables, i.e.
x,y and z in cartesian coordinates but only on time t.
In this case the balance equation is written over the whole
system using macroscopic modeling.

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Accumulation Terms in
Conservation Laws
Extensive variables: mass, volume

Intensive variables: mass fraction,

temperature, pressure, specific volume
Accumulation terms should be formulated in
terms of a single extensive variable, with use
of additional algebraic relations used to
express relationships between the extensive
variables used and the intensive properties
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Model Completeness

A dynamic model of a process will be deemed

complete if, given the time variation of all
extensive/intensive properties associated with
the process inlets, it can determine unique
time trajectories for all other variables in the
model.

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Conservation Laws:
Energy
Accumulation: takes account of all forms of energy
Internal energy random movement of molecules/atoms of fluid;
intermolecular/interatomic forces

Kinetic energy bulk motion of the liquid (e.g., agitation)

Potential energy by virtue of its position in a gravitational force

field

Inlet/Outlet: make contributions proportional to their flowrate

Specific enthalpy (rather than internal energy) is used – the
difference between them accounts for the energy (work) required to
force an element of fluid in the inlet stream into the fluid in the
system.
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 Conservation Laws:
Energy
Interaction with Surroundings: account for mechanical work

(i) Mechanical agitation device

rate of energy addition  power output of device

(ii) Work done on the system by the atmosphere (open systems)

dV
− Patm = work imparted to system
dt

+ve if level moves downwards (atmosphere carries out work

on the system)

-ve if level moves upwards (system is pushing back the

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atmosphere)
Assumptions in Modelling

Assumptions should be introduced only

when not introducing them results in:

1. Substantial increase in computational complexity

(i.e., perfect mixing → CFD)
2. Need to characterise phenomena which are not
well understood and/or cannot easily be quantified

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 Next Lecture
• Elements of conservations laws:
– Transport rates:bulk and diffusion flow;
– Thermodynamic relations;
– Phase equilibria
– Chemical kinetics
– Control laws

• Degree of freedom
• Modeling of lumped parameter chemical
systems
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