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BKC 3713
Model Development
Topic Outcome
Classify process models
Explain steps in developing the models
Determine convexity of the equations/models
Determine degree of freedom for the given processes
Modelling in the Perspective of
Building a mathematical description of physical reality (in the form of
equations and algorithms)
Hence, we can try things out with the mathematical model, instead of
experimenting with the real system.
The model is an idealized representation. It is NOT reality.
Sophisticated models are expensive.
The model must be put together carefully if it is to look like the real
More effort and skill can make a more realistic model.
Early 19th century, engineering was empirical, experimentally based
and extremely dangerous.
We dont need to test everything
experimentally if..
We use a few experiments to deduce the physical behavior of the

We write the equations that describe the behavior of the system and
of the design.

We test the set of equations to make sure that it gives a good

prediction of the behavior of the real system.
Mathematical Model
Cheaper to manipulate.
Safer to test.
Suitable for predicting the behavior of the system over the range where we have
compared it with data.
Possibly suitable for extrapolating beyond that range.
Employed in all areas of science, engineering, and business to solve problems,
design equipment, interpret data, and communicate information.
Hence, we build mathematical models and solve calculations to answer many kinds
of questions:
Will this idea work?
How big do we build it?
Is this effect significant?
How long will this take?
Will it be profitable?
Is this safe?
Can we make it better and cheaper?
Can we get more out of this?
Because a model is an abstraction, modelling allows us to avoid repetitive experimentation and
Bear in mind, however, that a model only imitates reality and cannot incorporate all features of the
real process being modelled.
In the development of a model, you must decide what factors are relevant and how complex the
model should be. For example, consider the following questions;
Should the process be modelled on a fundamental or empirical level, what level of efforts (time,
expenses, manpower) are required for either approach?
Can the process be described adequately using physical principles?
What is the desired accuracy of the model, and how does its accuracy influence its ultimate use?
What measurements are available, and what data are available for model verification?
Is the process actually composed of smaller, simpler subsystems that can be more easily
Once a model being established, its uses come from different aspects;
Analysis and simulation
Experimental Design
In modelling, there is always a trade-off between time and detail.
Remember that the purpose of mathematical modelling is to be able to answer
questions and make decisions.
Once we have enough information to make the decision, the model is adequate.
We can never be 100% sure that our model gives perfect prediction of reality
We should always attempt to indicate and increase our confidence in the results
Test the model against reality
Have someone else review or check the assumptions and results
Carry out a sensitivity analysis on the model.
If the model does not give a good description of reality, there is no point to
optimize it. Fix the model first!
Classification of model
Physical model vs empirical model
Physical: based on physical and chemical conservation equations
such as mass balance, energy balance (first law), momentum
balance and mole balance for each element and correlations such as
Nusselt number, Reynolds number, friction factor, and definitions
such as turbine efficiency, mass transfer coefficient, isentropic
efficiency and reactor conversion.
Empirical: Based on experimental works/efforts when a physical
model cannot be developed due to limited time or resources. It is
also covering laws of science, even though some of them are semi-
empirical ones. Example: Raoults Law, Daltons Law, Henrys Law,
Antoines Equation, and Ficks Law. Ideal Gas Law and 2nd Law of
Thermodynamics. Both ideal gas law and 2nd law were derived from
empirical or semi-empirical studies.
Linear model vs non-linear model
Steady state model vs dynamic model
Lumped: means that spatial variations of parameters, existing of
numerous components, and insignificant and trace amounts of
matters are lumped together. In the case of spatial variations of
parameters, the state of the system can be considered
homogenous through tout the volume, example in CSTR analysis.
Distributed: take into account detailed variations in behavior from
one point to another through out the system, example in PFR
analysis. In the case of grouping the components or matters,
some conditions cannot allow this to be done.
Deterministic model vs stochastic model:
Deterministic: The output of the model is fully determined by the
values of parameters and initial conditions,
Stochastic: Poses some inherent randomness, probabilities and
Process Modelling for Simulation and
Engineering calculations are for decision-making;
Back-of-the envelope (rough) calculations:
Quick and approximate
Usually suitable when little data/information available
Useful for making decisions at an early stage of process design

Computer-aided process design:

Computer-based database useful for obtaining relevant information
Flowsheets more complex at advanced stages of process synthesis
and design
Allows detailed and accurate calculations to be carried out with ease.
Useful Software for Process
Spreadsheets (MS Excel, Quattro Pro, Lotus 1-2-3, etc.)
Easy to use (no programming language skills required)
User-friendly interface and graphing facilities
Arithmetic expressions can be solved, even when iterative techniques
are required
Can interface with procedural language, e.g Visual Basic.
Mathematical Packages
Numerical mathematics (e.g Matlab)
Symbolic mathematics (e.g Maple, Mathematica)
Differential equation solvers (e.g Colnew, ODEpack)
Optimization environments (e.g GAMS, LINGO)
Process Simulators (e.g Aspen Plus, Aspen Hysys, Pro/II, ChemCad)
Mass and energy balances
Calculation of thermal, physical and chemical properties
Equipment sizing and costing
Specialized packages
e.g for batch process modelling and simulation, heat exchanger
network design and optimization, conceptual design of distillation
processes, etc.)
Prediction and forecasting
Flood forecasting and modelling (e.g MIKE FLOOD, Arc GIS, HEC-
Weather (e.g: WXSIM, and a lot more in the form of apps)
Model Development for
The first questions we should always ask in modelling are:
Have I solved this problem before: If so, do the same thing again.
Has someone else solved this problem: Look in textbooks, do a
literature search, etc. Dont waste time and money starting from
scratch if someone has already solved the problem for you
(unless you have good reason to believe their model is no good)
What about when we face a completely new problem? Luckily we
have the phases/steps in the model development for our perusal.
Keep in mind that model building is an iterative procedure.
Problem definition and formulation phase:
Problem is defined and the important elements that related to the
problem and its solution are identified.
The degree of accuracy needed in the model and the models
potential uses must be determined.
To evaluate the structure and complexity of the model, ascertain:
The number of independent variables to be included in the model
The number of independent equations (conservation equations,
correlations, definitions and empirical models) required to describe
the system
The number of unknown parameters in the model.
Before carrying out the actual modeling, it is important to
evaluate the economic justification and benefits of the modeling
effort, and the capability of support staff for carrying out such a
Primarily, determine that a success-fully developed model will
Design Phase
Includes specification of the information content, general
description of the programming logic and algorithms.
Define the input and output variables of the studied process, and
determine what the system and the environment are.
Formulation of the mathematical expressions of such model
(constrained, unconstrained, linear, nonlinear, integer, and non-
integer), assumptions, limitations and simulations of the model.
Computer/software implementation of the model. Check the way
on how to write the model in that particular software.
Evaluation Phase:
Is intended as a final check of the model as a whole.
Testing the individual model elements should be conducted during
earlier phases.
Is carried out according to the evaluation criteria and test plan
established in the problem definition phase.
Carry out sensitivity analysis of the model inputs and parameters,
and determine if the apparent relationships are physically
Use actual data in the model whenever possible.
Model validation and further refinement.
Model from Empirical Data
A model relates the output (the dependent variable/s) to the
independent variable/s.
Each equation in the model usually includes one or more coefficients
With the help of experimental data, we can determine the form of the
model and subsequently (or simultaneously) estimate the value of
some or all of the parameters in the model.
Mathematical model can be written in the forms of algebraic
equations, integral equations and differential equations.
Bulk of the equality constraints in process optimization involve
algebraic equations.
The best model presumably exhibits the least between actual data
and the predicted response in some sense.
relations for empirical models might be
y = ao + a1x1 + a2x2 + . (linear in the variables and coefficients)

y = ao + a11x12 + a12x1x2 + (linear in the coefficients, nonlinear in

the variables (x1,x2)

G(s) = .(nonlinear in all of the coefficients)

Nu = a(Re)b .(nonlinear in the coefficient b)

When the model is linear in the coefficients, they can be estimated by a

procedure called linear regression.
If the model is nonlinear in the coefficients, estimating them is referred
to as nonlinear regression.
Graphical presentation of data assists in determining the form of the
function of a single variable or two variables.
When three or more independent variables occur, advanced analysis tools such
experimental design (to avoid high correlations between independent variables) or
principal component analysis are required to determine the structure of the model.
Once the form of the model is selected, even when it involves more than two
independent variables, fitting the unknown coefficients in the model using linear or
nonlinear regression is reasonably straightforward.
Fitting Models by Least Squares (linear and non-linear functions)
The method is used to calculate the values of the coefficients in a
(predetermined) model from experimental data.
The number of data sets must be equal to or greater than the number of
coefficients in the model.
Is just the application of optimization to obtain the best solution of the equations.
The sum of the squares of the errors between the predicted and the experimental
values of the dependent variable y for each data point x is minimized.
The concept of convexity is useful for both in the theory and applications of
Convex set: A set of points (or a region) is defined as a convex set in n-
dimensional space if for all pairs of points x1 and x2 are in the set, the
straight-line segment joining them is also entirely in the set.
Convex function, strictly convex function, concave function and strictly
concave function.
The convex programming problem: An important result in mathematical
programming evolves from the concept of convexity.
Minimize: f(x)
Subject to: gi(x) 0, i = 1, ., m
In which f(x) is a convex function, and each inequality constraint is convex
function (so that the constraints form a convex set), then:
The local minimum of f(x) is also the global minimum
Analogously, a local maximum is the global maximum of f(x) if the objective
function is concave and the constraints form a convex set.
Significance of Convexity
A strictly convex or concave function provides a single optimum.

A non-convex function may have multiple local optimum. Non-

convexity occurs when function in the constraints are not linear.

No method can guarantee a global optimum for a general non-convex

How to determine the convexity for one-
dimensional functions?

How to determine convexity (concavity

of multi-variable functions?

What is the Degree of Freedom of

function and its relevancy in
understanding optimization problem?