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APPROACHES TO MODELLING

Process models are very useful. They can be used for operator training; safety analysis and

design of safety systems; process design and process control systems designs. There are 2 main

approaches to developing process models,

b) building models based on the underlying physics and chemistry governing the

behaviour of the process

In empirical modelling, the following procedure is usual

(2) specify the correlation structure between variables, e.g. polynomials; time-series;

artificial neural networks

(3) use a numerical technique to find parameters for the structure such that the correlation

between the data is maximised

• much depends on the availability of representative data for model building and

validation

• apart from cause-and-effect between variables, not much else is required in terms of

process knowledge

The development of mechanistic models follow a different procedure:

Department of Chemical and Process Engineering

University of Newcastle upon Tyne

Page 1 of 6

(1) use fundamental knowledge of the interactions between process variables to define the

model structure

(4) if the model is not satisfactory, go to step (1) and re-examine process knowledge

• does not require much data for model development, and hence is not subject to the

idiosyncrasies in data

process

As an alternative to step (2), once the structure of the model is defined, numerical techniques can

be applied to parameterise the model. In this case, although the structure has been determined

from process knowledge, the modelling procedure becomes an empirical one. The numerical

techniques that are used are also very different from those usually encountered in purely

empirical modelling. They tend to be iterative, and are more complex.

When available, mechanistic models can provide more realistic predictions, and more can be

done with it in terms of analyses. For example, the details contained within a mechanistic model

offer the opportunity to test the sensitivities of the process to meaningful entities such as heat

transfer coefficients; activation energies; catalyst poisoning, etc. With very few exceptions, the

parameters of data based models are just numbers encapsulating combined effects. This it is very

difficult to attach physical meaning to them, and hence such sensitivity studies cannot be

performed.

Thus, while mechanistic models are used to design processes, empirical models are frequently

used as the bases for process controller designs. The argument here is that model based

controllers only require the models to represent with some accuracy, the trends in process

behaviour. Conservative tuning, together with the feedback mechanism are usually sufficient to

overcome any inaccuracies. Nevertheless, if a mechanistic model is available, it will be foolish

to discard it in favour of a data based one.

Another comparison that is always made between the two modelling approaches is that of cost.

Due to the complexity of many processes, mechanistic modelling is indeed very expensive in

terms of human effort and expertise. As the mechanistic modelling approach forces a detailed

examination of fundamental process behaviour, some of the cost is recovered in terms of

increased ‘deep’ knowledge of process behaviour. Such benefits are intangible though, and are

often discounted. In practice, empirical modelling can be expensive as well. It requires large

amounts of ‘representative’ data, and in many instances, these can only be acquired by

© 1998-2000 Ming Tham

Department of Chemical and Process Engineering

University of Newcastle upon Tyne

Page 2 of 6

perturbing the process via planned experiments. Inevitably production will be disrupted, and the

lost revenue can exceed the cost of hiring someone to develop a mechanistic model. The

advantage with empirical modelling lies in the fact that empirical modelling will deliver some

form of working model in a much shorter time.

The consequence of this is that we have to question what the model is to be used for. If it is to

design control algorithms, then empirical models will do. However, if we need a model to design

a new process; or one that can be used to trouble-shoot a process that is behaving poorly; or a

model that is capable of pointing towards fundamental improvements in process operability, then

it is best to develop a mechanistic model.

MECHANISTIC MODELS

Physical systems obey certain fundamental laws. Mechanistic modelling makes use of these laws

to build a description of processes, i.e. equations of continuity. These are the balance equations

that describe the conservation of mass, and the conservation of energy.

Mass Balance

Mass balances are statements of the principle of conservation of mass. There are two types of

mass balances,

and each can be further classified as being ‘steady-state’ or ‘dynamic’ (non-steady state). Since

steady-state balances are special cases of dynamic balances, we shall only consider the latter.

The general form of an overall dynamic mass balance is given by the expression:

= −

of mass in the system mass flow in mass flow out

The rate of accumulation term represents the rate of change in the total mass of the system with

respect to time. At steady-state, by definition, there will not be any change, and so this term

becomes zero, that is:

=0= −

of mass in the system mass flow in mass flow out

Rate of Rate of

=

mass flow in mass flow out

Department of Chemical and Process Engineering

University of Newcastle upon Tyne

Page 3 of 6

Component balance

With chemical engineering systems, it is usual for processes to contain more than one chemical.

If there is no reaction, then the dynamic balance equation for each component in the system is:

of mass of component i = of component i − of component i

in the system into the system out of the system

which has a form identical to the overall dynamic mass balance above. With overall mass

balance equations, it is immaterial whether reactions are occurring within the system. With

components, however, mass is not conserved. They can be consumed and generated by chemical

changes. Thus to account for chemical reactions, the relevant expression to use is:

of mass of component i = of component i − of component i

in the system into the system out of the system

Rate of production Rate of consumption

+ of component i − of component i

by reaction by reaction

where there are generation and depletion terms. All the above equations apply at ionic and

atomic levels as well. For example, ionic balances and charge balances are used to characterise

the behaviour of electrochemical reaction systems.

Bear in mind that a component balance can be written for each chemical species in the system.

Thus, if there are N components in a system, there will be N component balances. However,

there is only one overall mass balance equation. Since the sum of the components will give the

total mass in the system, this means that the component balances and the overall mass balance

are related. Thus, it is sufficient to write N-1 component balances and the overall mass balance

to fully describe the mass flows in the system.

Energy Balance

Energy balances are important whenever there are temperature changes, as caused by chemical

reactions; by heating or cooling; by work done on the system; through heat losses from the

system. Like mass balances, there are steady state as well as dynamic energy balances, but

energy balance equations tend to be more complex because of the many factors that can cause

changes in energy content. Energy balances quantifies the principle of conservation of energy,

i.e. the First Law of Thermodynamics, which states that

Total energy

= (Internal Energy, U) + (Kinetic Energy, KE) + ( Potential Energy, PE)

of system

Department of Chemical and Process Engineering

University of Newcastle upon Tyne

Page 4 of 6

Thus, for an open system, where flow of material in and out of the system can occur, the energy

balance would be of the following form:

= −

of energy in the system PE into the system PE out of the system

Energy added to system Work done by system

+ by conduction, radiation − on the surroundings, e.g

and reaction PV work, shaft work

In most chemical systems, flow velocities are low and the differences in elevation between inlet

and outlet flows are small. Therefore the KE and PE terms respectively, are negligible compared

to the U terms. The internal energy term, U, depends not only on temperature, but also on the

flows and composition of material. Thus, energy balances are almost always accompanied by

mass balances.

Temperature changes can occur when energy is introduced into system or lost by heat transfer

via conduction and radiation. Reactions can also cause changes in the temperature. For instance,

an exothermic reaction will cause temperature rises while lowering of temperature will occur

due to an endothermic reaction. If the system contains vapour, then there will be work done due

to expansion and compression of gases (PV work). Also, if the system has a stirrer and the

stirred mixture is very viscous, then the temperature changes due to shaft work can be

significant.

Thus, in performing an energy balance, the above factors must be considered carefully, so that an

accurate representation could be derived.

Momentum Balance

Momentum balances are based on Newton’s Second Law of Motion, which states that for a

system with constant mass, the force exerted by that mass is equal to the rate of change of

momentum. Momentum balances are important when modelling systems that involve the flow of

fluids. In chemical engineering flow problems, three forms of forces are encountered, namely

pressure forces, shear or viscous forces and gravitational forces.

• Pressure forces are given by the product of pressure and applied area.

• Shear forces are given by the product of shear stress and applied area.

• Gravitational forces consist of the force exerted by gravity on the fluid and is equal to

the product of the mass of fluid in the control volume times the local acceleration due

to gravity.

Department of Chemical and Process Engineering

University of Newcastle upon Tyne

Page 5 of 6

Rate of change Rate of momentum Rate of momentum Sum of forces acting

= − +

of momentum into the system out of the system on the system

Note that momentum and forces are vector quantities, that is they have magnitude as well as

direction. Thus, the momentum balance must sum up the effects in 3D space. This is outside the

scope of this course, but suffice it to note that treatment of momentum balances is identical to

those of mass and energy.

Department of Chemical and Process Engineering

University of Newcastle upon Tyne

Page 6 of 6

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