CHAPTER 1

INTRODUCTION

The transformation of raw materials into desired products usually cannot be achieved
in a single step in any chemical process. The overall transformation is broken
down into a number of steps that provide intermediate transformations. These are
carried out through reaction, separation, mixing, heating, cooling, pressure change,
particle size reduction and enlargement, etc. So, the synthesis of a chemical process
involves two broad activities. The first is the selection of individual transformation
steps, and the second is finding the interconnections between these individual
transformations to form a complete structure that achieves the required overall
transformation, leading to a flowsheet, which is a diagrammatic representation of
the process steps with their interconnections. The simulation of the process can be
carried out after the flowsheet structure is defined.
Simulation is a mathematical model of a process, which attempts to predict
how the process would behave if it was constructed. After creating a model of the
process, the flow rates, compositions, temperatures, and pressures of the feeds are
assumed. The simulation model can then be used to predict the flow rates,
compositions, temperatures, and pressures of the products. Simulation also allows
the sizing of the individual items of equipment in the process and prediction of the
amount of raw material, energy, etc. required. The performance of the design can
then be evaluated. Once the basic performance of the design has been evaluated,
changes can be made to improve the performance, i.e., optimization. These changes
might involve the synthesis of alternate structures, i.e., structural optimization
(Smith 2000).
As energy consumption expands and resources of material and energy become
more expensive and less certain, substantial changes will be required in many of
2 Process Plant Simulation

the conventional chemical processing plants (Husain 1986). These have to

incorporate a high degree of energy integration and achieve greater efficiencies
through process modifications, thus conserving material and energy resources. At
the same time, safety standards are tightening, therefore lower temperatures and
pressures are desired. It is obvious that higher reaction rates, fewer stages, and
smaller plants will reduce the burden of the material in a process, leading to safer
plants.
In order to meet these challenges, greater effort on the part of the process
engineers towards evaluation of the process flowsheets is necessary. Today, the
emphasis is on tackling a process design problem from a broader perspective. This
is facilitated by the use of computers and computer-aided design (CAD) software.
The computer-aided design and simulation of a variety of systems is catching up
very fast and being applied extensively in all fields of science, arts, engineering,
and medicine.
In addition, chemical process engineers need to carry out process plant simulation
for visualizing plant processes, performing heat and material balances of process
flowsheets, designing new plants, suggesting modifications and expansions of
existing plants (retrofitting), helping engineers to develop a better understanding
of how their plants really operate, reducing costs and increasing profits, predicting
operating efficiencies and anticipating problems, troubleshooting process and control
problems, assisting operators in planning for production changes and disruptions,
training operators, etc.
The design, development, and control of chemical plants and equipment are an
essential part of chemical engineering. From an industrial standpoint, the economic
feasibility and profitability of any process should be favourable for its implemen-
tation. It is therefore important for a chemical engineer to combine plant design
and economics while formulating a prospective design plan. Process plant simulation
constitutes the process analysis and optimization aspects of process design.
Chemical engineering discipline has been evolving continuously over the years
without any limits, both in depth as well as in breadth. The beauty of this discipline
lies in its ability to be versatile and its adaptability to various interdisciplinary
areas (environmental engineering, biochemical engineering, energy engineering,
optimization, to name a few). In order to appreciate the aspects involved in process
plant simulation and to understand the importance of this subject, we have to go
back to the history of evolution of chemical engineering as a discipline. Until
Drake discovered crude oil in 1859, the chemists and mechanical engineers used
to do the work of chemical engineers. It was the discovery of crude oil which led
to the feeling among the scientists and academicians that there was a need to have
a separate discipline in order to cater to the needs of processing and purifying
various useful products from crude oil. The sequence of events that led to the birth
 Introduction 3

of chemical engineering as a discipline is as follows: The first course in chemical

engineering was offered by Prof. Lewis M. Norton in 1888 at MIT, USA for
chemical major students. A full-fledged course was offered for the first time by the
University of Pennsylvania in 1908; but a methodology on which chemical
engineering could develop as a distinct discipline was still lacking. Two other
developments, which had a bearing on the growth of chemical engineering as a
discipline, took place in the late nineteenth century and the early twentieth century.
In 1915, Arthur D. Little introduced the unit operations (mechanical operations,
fluid-flow operations, heat-transfer operations, mass-transfer operations, etc.)
concept. Subsequently, in 1922, the unit processes (oxidation, hydrogenation,
nitration, sulphonation, etc.) concept was introduced by Groggins. Therefore,
chemical engineering is defined as a combination of unit operations and unit
processes. The roots of chemical engineering are physics, chemistry, and
mathematics.
A broad-based definition for chemical engineering given by AIChE is
Application of the principles of physical sciences, together with the principles of
economics and human relations, to fields that pertain directly to processes and
process equipment in which matter is treated to effect a change in state, energy,
content, or composition.
A working definition of a chemical engineer could be one who can develop,
design, construct, control, and manage any process involving physical and/or
chemical changes (chemical changes include biochemical changes).
Keeping the history and versatility of chemical engineering in the background,
considering the AIChE and working definitions of improved and matured chemical
engineering, and bearing the challenges ahead of a chemical engineer in mind, the
complete process design can be viewed as being carried out in the following three
stages:
1. Process synthesis
2. Process analysis
3. Optimization

1.1 Process Synthesis

Process synthesis is the first stage of the process design activity, in which a flowsheet
of the process is constructed and this includes all equipment and their
interconnections. For this task, information from several sources has to be gathered.
One of the most commonly used sources is experience gathered over the years in
solving both simple and complex design problems in a particular area of a process
industry. In other words, process synthesis involves the use of design heuristics.
But this may not provide the best efficiency for a given system. There may be other
flowsheets that give higher levels of efficiency. Therefore, in recent times, the
4 Process Plant Simulation

approach has been to develop a generalized and systematic approach to process

synthesis.
The major feature that distinguishes design problems from other types of
engineering problems is that they are under-defined (i.e., only a very small fraction
of the information needed to define a design problem is available from the problem
statement) and open-ended (to supply the missing information, assumptions are to
be made and there are numerous ways of achieving the same goal).
Process synthesis deals with the conceptual design of chemical processes,
following a systematic procedure (Douglas 1988). The objectives of conceptual
design are to find the best process flowsheet (Lee,to select process units and their
interconnections), and optimum design conditions. This is very difficult, as
experience shows that there are to the tune of 104-105 possible alternatives to be
considered in process synthesis activity. In addition, the success rate of new ideas
and subsequent designs ever becoming commercialized is very less (in fact it is
less than 1%). That means there are many possibilities to consider, with a small
chance of success.
In many cases the processing costs associated with the various process alterna-
tives differ by an order of magnitude or more, so that short-cut calculations have to
be used to screen the alternatives. At the same time, one should be certain that the
solution is in the neighbourhood of the optimum design conditions for each alter-
native, in order to prevent discarding an alternative because of poor choice of
design variables. So, cost studies must be used as an initial screening to eliminate
ideas for designs that are unprofitable.
If a process appears to be profitable, other factors such as safety, environmental
constraints, controllability, etc. should be considered. Because of the under-defined
and open-ended nature of design problems, and because of the low success rate, it
is useful to develop a strategy for solving design problems. This process synthesis
activity has to be carried out by establishing a hierarchy of design decisions.
A systematic procedure has been laid down for screening the alternatives by
following five levels of design decision hierarchy. With this approach, a very large
and complex problem can be decomposed into a number of smaller problems that
are much simpler to handle. By focusing on the decisions that must be made at
each level in the hierarchy, one can identify the existing technologies that could be
used to solve the problem without precluding the possibility that some new
technology might provide a better solution. Moreover, by listing the alternate
solutions that are proposed for each decision, a list of process alternatives can be
systematically generated. In some cases, it is possible to use design guidelines
(rules of thumb or heuristics) to make decisions about the structure of the flowsheet
and/or to set the values of some of the design variables. Order-of-magnitude
arguments are used to derive many of these heuristics, and a simple analysis of this
type is used to identify the limitations of the heuristics. In cases where no heuristics
 Introduction 5

are available, short-cut design methods are used as a basis for making decisions.
The five levels of decision hierarchy in conceptual design are
1. Batch versus continuous production
2. Input-output structure of the flowsheet
3. Recycle structure of the flowsheet
4. General structure of the separation system
(a) Vapour recovery system
(b) Liquid recovery system
5. Heat-exchanger network synthesis (energy integration)
A beginner can substitute the evaluation of a number of extra calculations for
experience during the development of a conceptual design by following this
hierarchical decision procedure. However, the penalty paid in the form of time
required to screen more alternatives is not very high, as short-cut calculations are
used. As a designer gains experience, it is possible to recognize alternatives that
should not be considered for a particular type of process, and thereby improve
efficiency.
This entire process synthesis activity is carried out prior to the process analysis
stage to find the best process alternative by systematically screening millions of
possible process alternatives following the above-mentioned hierarchy of design
decisions. But this process synthesis is beyond the scope of the present course on
process plant simulation. Process synthesis itself is vast and is offered as a separate
compulsory course named Process Design Decisions.

1.2 Process Analysis

Process analysis is the next stage in process design after process synthesis. Once
the process flowsheet is synthesized, an analysis is required for the following
purposes:
rn Solving material and energy balances for a steady-state process
rn Sizing and costing the equipment
rn Evaluating the worth of the flowsheet
Chemical process simulation, also known as flowsheeting, is represented by
a mathematical model in order to obtain information about the response of a plant
to various inputs. The salient features and requirements of general purpose
simulation are (Husain 1986)
rn Modular approaches (sequential and simultaneous) to process simulation
rn Equation-solving approach (unconstrained and constrained material
balances)
rn Decomposition of networks (partitioning, tearing algorithms, etc.)
6 Process Plant Simulation

w Convergence promotion
w Physical and thermodynamic properties
w Specific-purpose simulation and
w Dynamic simulation
Simulation can be carried out either in the design mode or in the analysis mode.
In the design mode the outputs are specified and the corresponding inputs are
simulated using the system model equations for various units. On the contrary, in
the analysis or performance mode, the inputs are specified and the corresponding
outputs are simulated. Ideally, with an aim of using process simulation as a design
tool, the system inputs andor design parameters should be calculated from the
specified outputs (i,e,, the design mode should be used). But such a simulation in
a design mode is numerically less stable than that in the analysis or performance
mode. The latter is characterized by the fact that all system inputs and design
parameters for the units are specified and the outputs are calculated using the given
information. Thus, the information flow in the analysis mode is in the same direction
as the energy and material flow in a chemical plant. Being numerically more stable,
the analysis mode is more often used to perform design calculations iteratively for
making case studies. Hence, a majority of application packages are written in this
mode of simulation.
Calculating heat and mass balances is the most tedious and repetitive problem
of process design. As mentioned in the previous section on process synthesis,
during the initial stages of a flowsheet study, of a new process or an existing one,
simple material balances alone may suffice. At this level, specifications may be set
from the plant data if an existing plant is being considered, or from engineering
experience or pilot plant data if a new process flowsheet is under development. In
the later stages of design, however, heat and mass balances must be calculated
along with the equilibrium and rate equations, P-V-T relationships, and relations
governing counter-current operations. All these equations are generally strongly
non-linear. Moreover, in the simplest case, if a process is of sequential configuration,
it is easy to proceed from the feed streams until the products are obtained, calculating
sequentially for one process unit after the other. Unfortunately, most chemical
plants are of complex configurations involving recycling of streams, mass and/or
energy; they represent interlinked networks of units. To make the calculation
procedure sequential in such situations, it is essential to decompose the network.
This, in turn, requires convergence promotion.
The necessity of incorporating constraints or specifications other than the natural
parameters while modelling a flowsheet has, of course, been recognized for quite
some time in computer-aided process design. The importance of simulating in the
design mode compared to the analysis mode has been outlined above. This
differentiates rating calculations from design calculations. In the former case, each
 Introduction 7

unit is specified and its performance is calculated. In the latter case, performance is
specified and each unit is designed to give the required performance. In the sequential
modular approach, constraints can be accommodated using additional iteration
loops around the module, provided these constraints involve stream quantities
associated with that module. However, if the constraints involve streams not incident
to the underspecified module, then iterations in the outer loops involving the entire
flowsheet are needed; this procedure is quite cumbersome and tedious. For this
reason, the modular approach has not gained popularity for simulation in the design
mode. In the equation-solving approach, the mathematical model of a steady-state
process is organized and handled as one large global set of equations representing
the entire process. This is in contrast to subsets of equations, called modules, used
in the modular approach according to the process units that appear in a given
process. Hence, in the global approach of equation-solving, any number of
constraints can be added in the form of equations to the set defining the problem.
Because the global approach analyses all the equations representing an entire
chemical process, it takes full advantage of the specific features of these equations,
which are ignored in the modular approach. It also generates a tailored computer
program for each new problem, while the same modular-oriented simulator is used
for all the problems. The tailored computer program executes faster and uses less
memory compared to the modular-oriented simulator. However, the major
disadvantage of the global approach is the necessity of manually preparing a new
input description for all the equations of each new problem. This preparation can
become tedious and highly error-prone, since chemical processes can be modelled
using hundreds and thousands of non-linear equations.
Several design organizations started building libraries of computer programs
for various unit operations in the early 1960s. It then became evident that many of
these could be put into a system enabling one to direct calculations for an entire
flowsheet, thus saving considerable engineering time. This resulted in the
development of specific-purpose programs to simulate a particular plant or part of
a plant; these were naturally more detailed in nature but at the same time rigid in
structure. Upon examining these programs, it became clear that a major portion
could be common to all types of plants, i.e., calculations involved in various unit
operations, methods used to compute different physical and thermodynamic
properties, decomposition and convergence algorithms, cost information, as well
as a library of numerical routines. Furthermore, a common approach to diagnostics
might also be beneficial. Ultimately, this gave rise to several general-purpose
simulation packages.
Over the last few years, steady-state simulation has become a significant input
to process analysis. It represents the system under consideration by a mathematical
model and obtains information about the system response by applying different
sets of inputs to the model. The model is often applied in the form of a computer
8 Process Plant Simulation

program for a steady-state deterministic system simulation. Dynamic simulation

(unsteady-state simulation) is necessary during the startup and shutdown of a process
plant.

1.3 Optimization
This is the final step in the development of a process flowsheet. Many constrained
and unconstrained optimization techniques are employed for this purpose. Of late,
nontraditional optimization techniques such as genetic algorithms and differential
evolution are being used. All these interrelated activities should obviously lead to
an optimal design and safe operation of a chemical plant.
The chemical industry has undergone significant changes during the past 15 years
due to the increased cost of energy and increasingly stringent environmental
regulations. Modifications of both plant design procedures and plant operating
conditions have been made in order to reduce costs and meet the constraints. Most
industry observers believe that the emphasis in the near future will be on improving
the efficiency and profitability of existing plants rather than on plant expansion
(Edgar & Himmelblau 1989). One of the most important engineering tools that can
be employed in such activities is optimization. As a result of computers having
become more powerful, the size and complexity of problems, which can be simulated
and solved by optimization techniques, have correspondingly expanded.
The goal of optimization is to find the values of the variables in a process which
yield the best value of the performance criterion. This usually involves a trade-off
between capital and operating costs. Typical problems in chemical engineering
design or plant operation have many, and possibly infinite number of, solutions.
Optimization is concerned with selecting the best among the entire set by efficient
quantitative methods. Unfortunately, no single method or algorithm of optimization
can be applied efficiently to all problems. The method chosen for any particular
case will depend primarily on (i) the character of the objective function and whether
it is known explicitly, (ii) the nature of the constraints, and (iii) the number of
independent and dependent variables. The general objective in optimization is to
choose, keeping in view the various constraints, a set of values of the variables that
will produce the desired optimum response for the chosen objective function.
There are two distinct types of optimization algorithms in use today. First, there
are algorithms that are deterministic, with specific rules for moving from one solution
to the other. These algorithms (also known as traditional methods) have been
successfully applied to some of the engineering design problems. Second, there
are algorithms that are stochastic in nature, with probabilistic transition rules. These
are comparatively new and are gaining popularity due to certain properties which
deterministic algorithms do not have. As stated earlier, most of the traditional
optimization algorithms based on gradient methods are susceptible to getting trapped
 Introduction 9

at local optima depending upon the degree of non-linearity and the initial guess.
Unfortunately, none of the traditional algorithms are guaranteed to find the global
optimal solution, but genetic and simulated annealing algorithms are found to have
a better global perspective than traditional methods (Deb 1996). Moreover, when
an optimal design problem contains multiple global solutions, designers are
interested in finding not just one global optimum solution, but as many as possible
for various reasons. First, a design suitable in one situation may not be so in another
situation. Second, designers may not be interested in finding the absolute global
solution. They might instead be interested in a solution that corresponds to a
marginally inferior objective function value but is more amenable to fabrication.
Thus, it is always prudent to know about other equally good solutions for later use.
However, if the traditional methods are used to find multiple optimal solutions,
they need to be applied a number of times, each time starting from a different
initial guess and hoping to achieve a different optimal solution.
During the past two decades there has been a growing interest in algorithms,
that are based on the principle of evolution (survival of the fittest). A common
term, coined recently, refers to such algorithms as evolutionary algorithms (EAs)
or evolutionary computation (EC) methods. The best-known algorithms in this
class include genetic algorithms, evolutionary programming, evolution strategies,
and genetic programming. There are many hybrid systems which incorporate various
features of the above paradigms and consequently are hard to classify, and can be
referred to as just EC methods (Dasgupta & Michalewicz 1997).
Simulated annealing (SA) is a probabilistic nontraditional optimization technique,
which mimics the cooling phenomenon of molten metals to constitute a search
procedure. Rutenbar (1989) gave a detailed discussion of the working principle of
SA and its applications. Since its introduction, SA has diffused widely into many
diverse applications.
Genetic algorithms (GAS)are computerized search and optimization algorithms
based on the mechanics of natural genetics and natural selection. They mimic the
survival of the fittest principle of nature to make a search process. The key control
parameters in GA are N , the population size; pc,the crossover probability; and pm,
the mutation probability (Goldberg 1989).
Price and Storn (1997) have given the working principle of differential evolution
(DE), which is an improved version of GA, along with its application to polynomial
fitting problems. They have also suggested some simple rules for choosing the key
parameters such as the population size NP, crossover constant CR, and the weight
F applied to the random differential (scaling factor) of DE for any given application.
The three interrelated steps mentioned above (process synthesis, process analysis,
and optimization) thus help to generate an optimal process plant design for any
chemical process starting from the initial stage of conception. The flowsheet shown
in Fig. 1.1 describes the strategy for process engineering.
10 P m e s s Plant Simulation

Define process
objective

I_______
I
I
I_______
I
I
I
Collect and store
information

-------
Create alternate
processconcept
L---,--,,,------

-------
Synthesize alternate
flowsheets
L---,-----------
I
I
I

>
I

-
Total R&D
effort

Equipment

operating costs

Optimization

Is the project
+
+
+
Control analysis

Safety analysis

I
Detailed plant design

Construction and installation

Fig. 1.1 Strategy for process engineering

1.4 Process Plant Simulation

1
startup

Operation

1
Product

It constitutes process analysis and optimization stages of process design. This book
deals with the various aspects of process analysis and optimization, in other words,
1

process plant simulation.

1.5 Organization of the Text

As has been discussed in the process analysis activity, modelling plays an important
role. Any process plant comprises a number of interconnected units. These units
may be reactors, heat exchangers, pumps, compressors, distillation columns,
absorbers, adsorbers, evaporators, extractors, leaching units, driers, mixers, etc.
The output of one unit becomes the input of another unit. So, in order to carry out
process plant simulation, the outputs of the various units are to be predicted from
 Introduction 11

the known inputs or from simulated outputs of the previous unit. This can be done
using models of the individual units.
Similarly, optimization is also a very important aspect in process design. With
reference to some of the other process analysis aspects-such as modular approaches
to process simulation, the equation solving approach, decomposition of networks,
convergencepromotion, physical and thermodynamic properties-specific-purpose
simulationand dynamic simulation are discussed in brief in this text for completeness
of the subject under consideration.There has been no consolidatedliterature available
on modelling and optimization aspects which covers the entire gamut of these
primarily important process design aspects. Hence, the present text focuses on
these two aspects of process plant simulation, and also covers the associated aspects
on treatment of experimental results.
Keeping these objectives in mind, the text is organized as follows. Part I deals
with various aspects of modelling: Chapter 1 gives a brief introduction of the subject.
Chapter 2 gives a brief introduction to modelling, deterministic versus stochastic
processes, physical and mathematical modelling, model formulation principles,
cybernetics, controlled systems, and principles of similarity. Chapter 3 discusses
the classification of mathematicalmodelling, the black box principle, artificial neural
networks, dependent and independent variables, parameters, and boundary
conditions.
Part I1 deals with chemical systems modelling, focusing on different areas of
chemical engineering. The required mathematical techniques for solutions are
emphasized as and when required. Chapters 4,5 , and 6 focus on models in the
areas of mass-transfer, heat-transfer, and fluid-flow (momentum-transfer) opera-
tions. Chapter 7 deals with models on reaction engineering.
Part I11 deals with the treatment of experimental results. Chapter 8 includes
various types of errors and their propagation, and data regression techniques such
as the method of averages and the method of linear least squares.
Part IV focuses on various optimization techniques. Chapter 9 covers the
traditional optimization techniques including analytical methods, constrained
optimization (Lagrangian multiplier), gradient methods such as the method of
steepest descent (ascent)and the sequential simplex method, random search methods
such as the box complex and Rosenbrock methods, etc. Chapter 10 discusses the
nontraditional optimization techniques such as simulated annealing, genetic
algorithms, differential evolution, evolutionary strategies, etc.
PartV deals with the remaining aspects of process analysis. Chapter 11 focuses
on modular approaches to process simulation and the equation solving approach.
Chapter 12 deals with the decomposition of networks and the corresponding tearing
algorithms such as the Barkley and Motard algorithm, basic tearing algorithm, and
list processing algorithms such as the Kehat and Shacham algorithm and various
forms of the Murthy and Husain algorithm. Chapter 13 discusses the convergence
12 Process Plant Simulation

promotion, and physical and thermodynamic properties. Chapter 14 covers the

specific-purpose simulation and dynamic simulation, discussing industrial problems
as case studies. Chapter 15 discusses two professional simulation software packages
(HYSYS and FLUENT),and the stepwise methodology for using these packages
is demonstrated by solving four engineering problems.

EXERCISES
1.1 Discuss various stages of the development of chemical engineering as a
discipline.
1.2 What are the various unit operations and unit processes? What are the analogies
among these?
1.3 Describe various levels of decision hierarchy in process synthesis?
1.4 What are the aspects covered in process analysis?
1.5 What is the role of optimization in process design?
1.6 Discuss the strategy of process engineering with the help of a neat flow chart.
1.7 What is process plant simulation?