INTRODUCTION

TO MODELLING
Janella*jane r. ilag
ChE-4202

Mathematical MODELS

Are mathematical representations

of the physical and chemical

phenomena that are taking place
in a chemical process.

Mathematical Models Can Be

Useful In All Phases Of
Chemical Engineering:
Research and

Development
Design
Plant Operation

ReseaRch and
development
Determining

chemical
kinetic
mechanisms
and
parameters
from laboratory or pilot-plant
reaction data;
Exploring the effects of different
operating
conditions
for
optimization and control studies;
Aiding in scale-up calculations.

DEsign
Exploring the sizing and arrangement of

processing equipment for dynamic

performance;
Studying the interactions of various parts
of the process, particularly when material
recycle or heat integration is used;
Evaluating alternative process and
control structures and strategies;
Simulating start-up, shutdown, and
emergency situations and procedures.

Plant OPERATION
Troubleshooting control and

processing problems;
Aiding in start-up and operator
training;
Studying the effects of and the
requirements for expansion
(bottleneck-removal) projects;
Optimizing plant operation

USES of Mathematical Model

Mathematical models are useful in process
analysis and control in the following ways:
To improve understanding of the process
when it is not feasible to perform dynamic
experiments in the plant.
To train plant operators to operate
complex processes.
To develop appropriate controller settings,
either via computer simulation or by direct
analysis of the dynamic model.
To optimize process operating conditions.

PRINCIPLES OF FORMULATION

a. BASIS

The bases for mathematical models

are the fundamental physical and
chemical laws, such as the laws of
conservation of mass, energy, and
momentum.
To study dynamics we used them in
their
general
form
with
time
derivatives included.

B. ASSUMPTIONS
The most vital role that the engineer plays
in modelling is in exercising his engineering
judgment as to what assumptions can be
validly made.

The
development
of
a
model
that
incorporates the basic phenomena occurring
in the process requires a lot of skill,
ingenuity, and practice.

The assumptions that are made should

be carefully considered and listed. They
impose limitations on the model that should
always be kept in mind when evaluating its
predicted results.

C. MATHEMATICAL
CONSISTENCY
MODEL

OF

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.

Check to see that the units of all

terms in all equations are consistent
.It is essential to be particularly
careful
of
the
time
units
of
parameters in dynamic models.

D. SOLUTion of the model

equations
An equation without any
way to solve it is not worth
much.

E. VERIFICATION
Prove that the model
describes the real-world
situation.
The design of experiments to
test the validity of a dynamic
model is a real challenge and
should be carefully thought out.

FUNDAMENTAL MODELLING PROCEDURE

1. Define goals
a. Specific design
decisions
b. Numerical values
c. Functional Relationships
d. Required accuracy

EXAMPLE
The dynamic response of the
mixing tank to a step change in the
inlet concentration is to be
determined , along with the way the
speed and the shape of response
depend on the volume and flow rate.
In this example , the outlet stream
cannot be used for further production
until 90% of the change in outlet
concentration has occurred.

GOAL:

Determine how long after

the step change the outlet
stream reaches this
composition.

FUNDAMENTAL MODELLING PROCEDURE

2. Prepare information
a. Identify the system and
sketch the process
b. Identify variables of
interest
c. State assumptions and
data

FUNDAMENTAL MODELLING PROCEDURE

Lumped - Parameter system

Systems with no spatioal variation
in important variables.
Distributed Parameter System
Systems with significant variation in
one or more direction.
Forcing Functions external variables
that are inputs to the system.

EXample :
Information:
The system is the liquid in the
tank. The tank has been designed
well, with baffling and impeller
size, shape and speed such that
concentration should be uniform
in the liquid (Foust et al., 1980).

Assumptions:
1. Well mixed vessel.
2. Density the same for
a and the solvent.
3. Constant flow in.

DATa:

FUNDAMENTAL MODELLING PROCEDURE

3. Formulate Model
a. Conservation Balances
b. Constitutive Equations
c. Rationalize (combine equations
collect terms)
d. Check degrees of freedom
e. Dimensionless form

and

OVERALL MATERIAL balance

COMPONENT MATERIAL
BALANCE

Summary Of Degrees of freedom analysis

DOF = NV NE
DOF = O The system is exactly
specified and the solution of the
model can proceed.

DOF < O
The system is
overspecified and no solution to the
model exist.
DOF > O
The system is
underspecified and an infinite
number of solutions to the model

FUNDAMENTAL MODELLING PROCEDURE

4. Determine solution
a. Analytical
b. Numerical

FUNDAMENTAL MODELLING PROCEDURE

5. Analyze results
a. Check results for correctness
1. Limiting and approximate answers.
2. Accuracy of numerical method
b. Interpret results
1. Plot solution
2. Characteristic behavior like
oscillations or
extrema
3. Relate results to data and
assumptions.
4. Evaluate sensitivity
5. Answer what ifquestions

FUNDAMENTAL MODELLING PROCEDURE

6. Validate model
a. Select key values for
validation.
b. Compare with experimental
results.
c. Compare with results from
more
complex model.

FUNDAMENTAL LAWS
Continuity equations
The principle of the conservation of mass
when applied to a dynamic system.

 COMPONENT CONTINUITY
EQUATIONS
(COMPONENT
BALANCES)
If a reaction occurs inside a system, the number of
moles of an individual component will increase if it is
a product of the reaction or decrease if it is a
reactant. Therefore the component continuity
equation of the jth chemical species of the system
says

 ENERGY EQUATIONs
The first law of thermodynamics puts
forward the principle of conservation of
energy.

 Equations of state
Newtons second law of motion says
that force is equal to mass times
acceleration for a system with constant
mass M.

Where;
F = force, lbs
M = mass, lb,,,
a = acceleration, ft/s2
gc = conversion constant needed when English
engineering units are used to keep units consistent = 32.2
lb,,, ft/lb s2

 TRANSPORT EQUATIONS
The laws governing the transfer of energy,
mass, and momentum all have the form of a
flux (rate of transfer per unit area) being
proportional to a driving force (a gradient in
temperature, concentration, or velocity).
The proportionality constant is a physical
property of the system (like thermal
conductivity, diffusivity, or viscosity).
For transport on a molecular level, the laws
bear the familiar names of Fourier, Fick, and
Newton.

 TRANSPORT EQUATIONS

 equations of STATE

where :
P = absolute pressure (lb,/ft2 or kilopascals)
V = volume (ft3 or m3)
n = number of moles (lb * mol or kg. mol)
R = constant = 1545 lbt ft/lb. mol R or 8.314 kPa
m3/kg .mol K
T = absolute temperature ( K)

 eQULIBRIUM
The second law of thermodynamics is the basis for

the equations that tell us the condition of asystem

when equilibrium prevail.
A. CHEMICAL EQUILIBRIUM
Equilibrium occurs in a reacting system when:

where vi = stoichiometric coefficient of the jth component with

reactants having
a negative sign and products a positive sign
,lj = chemical potential of jth component

B. PHASE EQUILIBRIUM
Equilibrium between two phases occurs when
the chemical potential of each component is the
same in the two phases:

APPROACHES USED IN LIQUID PHASE:

APPROACHES USED IN LIQUID PHASE:

APPROACHES USED IN LIQUID PHASE:

CHEMICAL KINETICS

CHEMICAL KINETICS

- End of reportThank you