Process Modelling

and Simulation
(CH-18334)
DR . AN A N D MOHA N V E R MA
A S S ISTANT P ROF ESSOR
DE PA RTMENT OF CHE M I CA L E N G INEERI NG
M N N IT A L L A HA BA D, P R AYAGRA J – 2 1 1 004, I N DI A
Introduction to modelling and simulation:
Definition of modelling and simulation:
Modelling and simulation is a discipline for developing a level of understanding of the behaviour of the parts of a system, and of
the system as a whole.

Definition of model:
A model is a simplified representation of a system at some particular point in time and/or space intended to promote
understanding of the real system. The word model actually comes from the Latin word modus, which means a measure. Used as
a noun, it means a small representation of a planned or existing object.

Definition of system:
A system typically consists of components (or elements) which are connected together in order to facilitate the flow of
information, matter or energy. Therefore, in brief, a system is an assemblage of several elements comprising a unified whole.

From Latin and Greek, the term system means to combine, to set up, to place together.

In chemical engineering discipline, a system is composed of chemical unit operations, such as distillation columns, chemical
reactors, evaporators, heat exchangers, etc.

Definition of process model:

A process model comprises of a set of equations that permits us to predict the dynamics of a chemical process. A process model
includes the necessary input data for solving the modelling equations.

Although the process model may be a specific type of the model, in the present study we will use the terms, model,
mathematical model and process model to mean the same thing.

For example, distillation column will be called distillation process.

Introduction to modelling and simulation:
Types of Mathematical Models:
1. Linear model vs. non-linear model
2. Static model vs. dynamic model
3. Lumped parameter model vs. distributed parameter model
4. Fundamental model vs. empirical model
5. Mixed or hybrid model
1. Linear model vs. non-linear model
Most of the chemical processes are inherently nonlinear. It is also true that the nonlinear equations can be transformed to the
approximately linear form of equations. This approximate linearization was commonly done in the past. At present, many
advanced tools are available to deal with the nonlinear equations.
The pressure at the bottom of the liquid tank by the following linear algebraic equation: P = P0 + hρ
where, P = pressure at depth h (kg/m2) (depth is in m), P0 = pressure above surface (kg/m2), ρ = liquid
density (kg/m3)
The flow of liquid through the valve is given by the following nonlinear relationship:
where, F = flow through valve (m3/s), CV = valve coefficient
(m3/(s)(kg/m2)1/2), ∆P = pressure drop across valve (kg/m2), GF
= specific gravity of liquid (dimensionless).
We have to remember that a process model is said to be linear if the model comprises of
either linear AE(s) or linear ODE(s) or both. Linear models never include any nonlinear
equation. On the other hand, the nonlinear model structure consists the nonlinear AE(s)
and/or nonlinear ODE(s). Also, the nonlinear models may include linear form of equations.
Introduction to modelling and simulation:
2. Static model vs. dynamic model
• A static model is one, which is developed based on the steady state information, in which nothing changes with time.
• In the dynamic model, the variables change with time.
• Static models are typically represented with algebraic equations, whereas dynamic models are described by differential
equations.
• To explain the static model vs. dynamic model, we will consider again the liquid tank that is mathematically represented by
the following form:
• Above equation represents a dynamic model since practically all the variables, h (state variable), Fi (input variable) and Fo
(output variable), vary with time.
• At steady state, above equation becomes:
where, hs, Fis and Fos are the steady state values of h, Fi and Fo respectively. We can say that this equation represents the
static model or steady state model of the example liquid tank.
• Since, hs is a constant quantity, it remains unchanged with time, which implies, Fis = Fos
• The static model, which comprises of a set of algebraic equations, is obtained from the dynamic modelling equations
considering no change of any variable with time including the rate of accumulation terms, equal to zero.
• Notice that the static model is suitable to use only for steady state analysis.
• Many processes, such as batch reactors, batch distillation columns, etc., are inherently dynamic. For these processes, it is
essential to use the dynamic model only.
Introduction to modelling and simulation:
3.1 A Lumped Parameter Model
Consider a perfectly insulated, well-stirred tank where a hot liquid stream at 60oC is mixed with a cold liquid stream at lone. The
well-mixed assumption means that the fluid temperature in the tank is uniform and equal to the temperature at the exit from
the tank. This is all example of a lumped parameter system, since the temperature does not vary with spatial position.

• Consider now the steady-state behavior of this process. If the only stream was the hot fluid,
then the outlet temperature would be equal to the hot fluid temperature if the tank were
perfectly insulated. Similarly, if the only stream was the cold stream, then the outlet
temperature would be equal to the cold fluid temperature. A combination of the two streams
yields an outlet temperature that is intermediate between the cold and hot temperatures (see
figure below).

• There is a linear steady-state relationship

between the hot flow and the outlet
temperature.
Introduction to modelling and simulation:
3.2 A Distributed Parameter Model
A simplified representation of a counterflow heat exchanger is shown below. A cold water stream flows through one side of the
exchanger and is heated by energy transferred from a condensing steam stream. This is a distributed parameter system because
the temperature of the water stream can change with time and position.

• The steady state temperature profile (water temperature as a

function of position) is shown below.

The outlet water temperature as a function of inlet

water temperature:

• Notice that rate of change of the water temperature with respect to

distance decreases as the water temperature approaches the steam
temperature (100oC). This is because the temperature gradient for
heat transfer decreases as the water temperature increases.
Introduction to modelling and simulation:
4. Fundamental model vs. empirical model
• The fundamental models, also called first-principles models, are based on physical–chemical relationships.
• These models are derived by applying the conservation principle and may also include transport phenomena, reaction
kinetics, and thermodynamic (e.g. phase equilibrium) relationships. For example, equation for a stirred heating tank is
constructed based on the principle of conservation of energy.
• The fundamental models offer several potential benefits. Since these models include detailed physical–chemical
relationships, they can better represent the nonlinear behaviour and process dynamics; this allows the model to be used
beyond the operating range in which the model was constructed. Another advantage of utilizing the first-principles approach
is that the states are generally physical variables such as temperature or concentration that can be directly measured.
• However, the fundamental models are time consuming to develop and they often have a large number of equations with
many parameters that need to be estimated.
• The empirical model is generally developed to use when the actual process is too complex and the underlying phenomena
are not well understood or when the numerical solution of the fundamental model is quite difficult or when the empirical
model provides satisfactory predictions of the process characteristics.
• Experimental plant data are used to develop a relationship between the process input and process output as an empirical
model using a mathematical framework such as artificial neural network (ANN), least square method (LSM), etc.
• Although the time requirement to obtain this type of models is often significantly reduced, the empirical models generally
can be used with confidence only for the operating range in which they are constructed.
• Since these models do not account for the underlying physics, practical insight into the problem may be lost.
Introduction to modelling and simulation:
5. Mixed or hybrid model
The mixed models are developed, as the name suggests, by combining the fundamental and empirical models, thus utilizing the
benefits of both. As an example, the mixed modelling techniques have been used to model the polymerization reactors.
Mathematical Models:
Mathematical models can be useful in all phases of chemical engineering, from research and development to plant operations,
and even in business and economic studies.
1. 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.
2. 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.
3. 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. It is usually much
cheaper, safer, and faster to conduct the kinds of studies listed above on a mathematical model than experimentally on an
operating unit.
Mathematical models consist of the following types of equations (including combinations)
• Algebraic equations
• Ordinary differential equations
• Partial differential equations
Introduction to modelling and simulation:
Principles of Mathematical Formulation:
1. Basis
• The bases for mathematical models are the fundamental physical and chemical laws, such as the laws of conservation of
mass, energy, and momentum.
2. Assumptions
• Probably the most vital role that the engineer plays in modeling is in exercising his engineering judgment as to what
assumptions can be validly made.
• An engineering compromise between a rigorous description and getting an answer that is good enough is always required.
This has been called “optimum sloppiness.” It involves making as many simplifying assumptions as are reasonable without
“throwing out the baby with the bath water.”
• In practice, this optimum usually corresponds to a model which is as complex as the available computing facilities will
permit.
3. 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 overspecified and something is wrong with the formulation of the problem.
Introduction to modelling and simulation:
Principles of Mathematical Formulation…Contd.:
4. Solution of the Model Equations
• The solutions of the model equations are necessary in order to model a process model.
• However, the available solution techniques and tools must be kept in mind as a mathematical model is developed.
• An equation without any way to solve it is not worth much.

5. 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.