3.

Process Modeling
Reference(s):
• Bequette, B. W. Process Dynamics: Modeling, Analysis and
Simulation, Prentice-Hall: Upper Saddle River, 1998.. (Chapter
1 and 2)

Lecture 3 of Computer Aided Process Design and Simulation By

12/16/2018 1
SOLOMON KG
 Contents
2. PROCESS MODELING
1. Introduction
2.1 Background
1.1.Motivation
2.2. Balance Equations
1.2.Models
2.3 Material Balances
1.3.How Models are Used 2.4 Constitutive Relationships
1.4. Systems 2.5 Material and Energy Balances
2.6 Distributed Parameter Systems
2.8 General Form of Dynamic Models

Lecture 3 of Computer Aided Process Design and Simulation By

12/16/2018 2
SOLOMON KG
 1. Introduction

Lecture 3 of Computer Aided Process Design and Simulation By

12/16/2018 3
SOLOMON KG
 1.1.Motivation
• Most chemical engineers work with chemical manufacturing
processes in one way or another.
• Often they are process engineers responsible for technical
troubleshooting in the day-to-day operations of a particular
chemical process.
• Some are responsible for designing feedback control
systems so that process variables (such as temperature or
pressure) can he maintained at desired values.
• Others may be responsible for redesigning a chemical
process to provide more profitability.
• All of these responsibilities require an understanding of the
time-dependent(dynamic) behavior of chemical processes.
Lecture 3 of Computer Aided Process Design and Simulation By
12/16/2018 4
SOLOMON KG
 Cont’d
• Process engineers use fundamental scientific principles
as a basis for mathematical models that characterize the
behavior of a chemical process.
• Symbols are used to represent physical variables, such
as pressure, temperature or concentration.
• Input information is specified and numerical algorithms
are used to solve the models (simulating a physical
system).
• Process engineers analyze the results of these
simulations to make decisions or recommendations
regarding the design or operation of a process.
12/16/2018
Lecture 3 of Computer Aided Process Design and Simulation By
SOLOMON KG
5
 1.2.Models
• A process model is a set of equations (including the necessary
input data to solve the equations) that allows us to predict the
behavior of a chemical process system.
• It should be noted that it is rare for a single process model to
exist.
• A model is only an approximate representation of an actual
process.
• The complexity of a process model will depend on the final use
of the model.
• If only an approximate answer is needed, then a simplified
model can often be used.
Lecture 3 of Computer Aided Process Design and Simulation By
12/16/2018 6
SOLOMON KG
 1.3.How Models are Used

A model can be used to solve the following types of

problems:
• Marketing: If the price of a product is increased, how
much will the demand decrease?
• Allocation: If we have several sources for raw materials,
and several manufacturing plants, how do we distribute
the raw materials among the plants, and decide what
products each plant produces?
• Synthesis: What process (sequence of reactors,
separation devices, etc.) can he used to manufacture a
product
Lecture 3 of Computer Aided Process Design and Simulation By
12/16/2018 7
SOLOMON KG
 Cont’d
• Design: What type and size of equipment is necessary to
produce a product?
• Operation: What operating conditions will maximize the yield of
a product?
• Control: How can a process input be manipulated to maintain a
measured process output at a desired value?
• Safety: If an equipment failure occurs, what will he the impact on
the operating personnel and other process equipment?
• Environmental: how long will it take to "biodegrade" soil
contaminated with hazardous waste?

Lecture 3 of Computer Aided Process Design and Simulation By

12/16/2018 8
SOLOMON KG
 1.4. Systems
• System is
• A combination of several pieces of equipment
integrated to perform a specific function; thus a
system will be composed of chemical unit operations,
such as chemical reactors, heat exchangers, and
separation devices, which are used to produce a
chemical product.
• We can consider a single unit operation to be a system
composed of inputs, states and outputs.

Lecture 3 of Computer Aided Process Design and Simulation By

12/16/2018 9
SOLOMON KG
1.4.1. Lumped vs Distributed Parameter
System
• A lumped parameter system assumes that a variable or
interest (temperature, for example) changes only with one
independent variable (time, For example, but not space).
• A typical example of a lumped parameter system is a perfectly
mixed (stirred) tank, where the temperature is uniform
throughout the tank.
• A distributed parameter system has more than one
independent variable; for example, temperature may vary with
both spatial position and time.

Lecture 3 of Computer Aided Process Design and Simulation By

12/16/2018 10
SOLOMON KG
 2. PROCESS MODELING

Lecture 3 of Computer Aided Process Design and Simulation By

12/16/2018 11
SOLOMON KG
 2.1 Background

• Many reasons for developing process models are given in

the previous slides.
• Improving or understanding chemical process operation is a
major overall objective for developing a dynamic process
model.
• These models are often used for
(i) operator training,
(ii) process design,
(iii) safely system analysis or design, or
(iv) control system design.

Lecture 3 of Computer Aided Process Design and Simulation By

12/16/2018 12
SOLOMON KG
 Lecture 3 of Computer Aided Process Design and Simulation By
12/16/2018 13
SOLOMON KG
 2.2. Balance Equations

• Steady-state balance equations

• Dynamic balances

Lecture 3 of Computer Aided Process Design and Simulation By

12/16/2018 14
SOLOMON KG
2.2.1 Integral Balances

• An integral balance is developed by viewing a system at two

different snapshots in time.
• Consider a finite time interval, Δt, and perform material balance
over that time interval

Lecture 3 of Computer Aided Process Design and Simulation By

12/16/2018 15
SOLOMON KG
2.2.2 Instantaneous Balances

Lecture 3 of Computer Aided Process Design and Simulation By

12/16/2018 16
SOLOMON KG
 2.3 Material Balances
Example 2.1 Liquid Surge Tank

Lecture 3 of Computer Aided Process Design and Simulation By

12/16/2018 17
SOLOMON KG
 Cont’d

Lecture 3 of Computer Aided Process Design and Simulation By

12/16/2018 18
SOLOMON KG
 Example 2.1 Solution

Lecture 3 of Computer Aided Process Design and Simulation By

12/16/2018 19
SOLOMON KG
 Cont’d

Lecture 3 of Computer Aided Process Design and Simulation By

12/16/2018 20
SOLOMON KG
 Cont’d

Assuming constant density

Lecture 3 of Computer Aided Process Design and Simulation By

12/16/2018 21
SOLOMON KG
 Cont’d
• If we assume a constant tank cross-sectional area, A, we call
express the tank volume as V=Ah and the modeling equation as

• If we also know that the flowrate out of the tank is

proportional to the square root of the height of liquid in the
tank, we can use the relationship

Lecture 3 of Computer Aided Process Design and Simulation By

12/16/2018 22
SOLOMON KG
Example 2.2 An Isothermal Chemical Reactor

Lecture 3 of Computer Aided Process Design and Simulation By

12/16/2018 23
SOLOMON KG
 Example 2.3 Gas Surge Drum

Lecture 3 of Computer Aided Process Design and Simulation By

12/16/2018 24
SOLOMON KG
 2.4 Constitutive Relationships

• Examples 2.2 and 2.3 required more than simple

material balances to define the modeling equation.
• These required relationships are known as constitutive
equations

Lecture 3 of Computer Aided Process Design and Simulation By

12/16/2018 25
SOLOMON KG
2.4.1 Gas law

• Process systems containing a gas will normally need a gas-

law expression in the model.
• The ideal gas law:

• The van del' Waal’s PVT relationship

Lecture 3 of Computer Aided Process Design and Simulation By

12/16/2018 26
SOLOMON KG
2.4.2 Chemical Reactions
• For example

Lecture 3 of Computer Aided Process Design and Simulation By

12/16/2018 27
SOLOMON KG
 Cont’d
• Usually, the reaction rate coefficient is a function of
temperature

Lecture 3 of Computer Aided Process Design and Simulation By

12/16/2018 28
SOLOMON KG
2.4.3 Equilibrium Relationships
• The relationship between the liquid and vapor phase
compositions of component i, when the phases are in
equilibrium, can be represented by:

Lecture 3 of Computer Aided Process Design and Simulation By

12/16/2018 29
SOLOMON KG
 Cont’d
• In a binary system, the relationship between the vapor and
liquid phases for the light component often used is:

Lecture 3 of Computer Aided Process Design and Simulation By

12/16/2018 30
SOLOMON KG
 2.4.4 Heat Transfer
• The rate or heal transfer through a vessel wall separating
two fluids (a jacketed reactor, for example) can be described by

Lecture 3 of Computer Aided Process Design and Simulation By

12/16/2018 31
SOLOMON KG
2.4.5 Flow-through Valves
• The flow-through valves are often described by the following
relationship:

Lecture 3 of Computer Aided Process Design and Simulation By

12/16/2018 32
SOLOMON KG
 Cont’d
• Three common valve characteristics are (i) linear, (ii) equal-
percentage, and (iii) quick-opening.

Lecture 3 of Computer Aided Process Design and Simulation By

12/16/2018 33
SOLOMON KG
 Cont’d

Lecture 3 of Computer Aided Process Design and Simulation By

12/16/2018 34
SOLOMON KG
 2.5 Material and Energy Balances

2.5.1 Review of Thermodynamics

Often we will use energy/mol or energy/mass

Lecture 3 of Computer Aided Process Design and Simulation By

12/16/2018 35
SOLOMON KG
 Cont’d
• When dealing with flowing systems, we will usually work with
enthalpy.

Lecture 3 of Computer Aided Process Design and Simulation By

12/16/2018 36
SOLOMON KG
 Example 2.4 Stirred Tank Heater

Lecture 3 of Computer Aided Process Design and Simulation By

12/16/2018 37
SOLOMON KG
2.6 Distributed Parameter Systems

• The balance equation is :

Lecture 3 of Computer Aided Process Design and Simulation By

12/16/2018 38
SOLOMON KG
 Cont’d
• Using the mean value theorem of integral calculus and
dividing by Δt, we find:

Lecture 3 of Computer Aided Process Design and Simulation By

12/16/2018 39
SOLOMON KG
 Cont’d

Lecture 3 of Computer Aided Process Design and Simulation By

12/16/2018 40
SOLOMON KG
 Cont’d
• To solve this problem, we must know the initial condition
(concentration as a function of distance at the initial time) and
one boundary condition. For example, the following boundary
and initial conditions

Lecture 3 of Computer Aided Process Design and Simulation By

12/16/2018 41
SOLOMON KG
 2.7 Dimensionless Models

• Consider a constant volume, isothermal CSTR modeled by a

simple first-order reaction:

• Defining

• We find

Lecture 3 of Computer Aided Process Design and Simulation By

12/16/2018 42
SOLOMON KG
 Cont’d
• Scaled time,

Lecture 3 of Computer Aided Process Design and Simulation By

12/16/2018 43
SOLOMON KG
 Lecture 3 of Computer Aided Process Design and Simulation By
12/16/2018 44
SOLOMON KG
2.8 General Form of Dynamic Models

• A representation of the set of first-order differential equations

derived in this chapter is

Lecture 3 of Computer Aided Process Design and Simulation By

12/16/2018 45
SOLOMON KG
 Lecture 3 of Computer Aided Process Design and Simulation By
12/16/2018 46
SOLOMON KG
 2.9.1 Vector Notation

• The set of differential equations shown as (2.72) above can be written

more compactly in vector form.

Lecture 3 of Computer Aided Process Design and Simulation By

12/16/2018 47
SOLOMON KG
EXAMPLE 2.6 State Variable Form for Example 2.2
• Consider the modeling equations for Example 2.2 (chemical reactor)

Lecture 3 of Computer Aided Process Design and Simulation By

12/16/2018 48
SOLOMON KG
 Lecture 3 of Computer Aided Process Design and Simulation By
12/16/2018 49
SOLOMON KG
 What Next
• Model
• Absorption
• Distillation
• Different Types of Reactors
• etc

Lecture 3 of Computer Aided Process Design and Simulation By

12/16/2018 50
SOLOMON KG