Lecture# 1 & 2:

Computer Aided Process Design

B.Tech 7th Sem. Chemical Engineering

Dr. Sukanta Dash

Associate Professor
Department of Chemical Engineering
Pandit Deendayal Energy University

Introduction to Introduction to Computer-Aided Process Design and Simulation

Reference book: Chemical Process Design and Simulation by Juma Haydary, A Joint Publication of the
American Institute of Chemical Engineers and John Wiley & Sons, Inc.
 Introduction to Computer-Aided Process Design and Simulation

• In general, chemical process engineers deal with two types of tasks:

1. design of a new process and
2. Simulation of an existing process.
• These tasks can be simple or very complex. To solve some simple problems, hand calculation can be used.
The advantage of hand calculation is that you can have deeper knowledge of the problem.
• However, in a complex problem, the solution of many thousands of equations is often required.
• Therefore, hand calculation of such problems in real time is practically impossible and process simulators
are an essential tools.
• Both design and simulation tasks require specific approaches.
• A chemical process design starts with a requirement for a product and goes through different design
steps.
• A simulation task starts with a requirement for process modification or optimization and continues with
an analysis of the existing state of the art.
 Process Design
Before going to Computer aided process design, let us 1st
understand what is process design
Chemical Industry

For the development of a chemical engineering design, Chemical factory

the hierarchy level of the design problem has to be defined first.

Chemical Plant

Unit Operation
• Under the term of design in chemical
engineering, we can imagine from the
design of a single operation to a complete Chemical or
physical process
design of a chemical factory.

Fig 1: The hierarchy levels for design

tasks in chemical engineering
Process Design
Before going to Computer aided process design, let us 1st understand what is process design

For the development of a chemical engineering design, Chemical Industry

the hierarchy level of the design problem has to be defined first.

Chemical factory

Chemical Plant

Unit Operation

Chemical or
physical process

• Under the term of design in chemical engineering, we Fig 1: The hierarchy levels for design
can imagine from the design of a single operation to a tasks in chemical engineering
complete design of a chemical factory.
Integrated Process Plant Design
Another aspect of chemical engineering design is the depth of the design.
The design is divided into two broad phases. Steps included in
the first phase are
1. The first phase is a conceptual design and
usually done by
2. 2. The second phase is the basic plant design
chemical engineers,

• The conceptual design includes :

• chemical process, technology,
• process conditions, Steps included in
• collection of required data, the 2nd phase are
• issuing process flowsheets, selection, specification,
usually done by
• chemical engineering calculations of equipment and
• Preliminary cost estimation. Civil, mechanical,
electrical,
• The basic plant design including the detail mechanical design of Instrumentation,
• equipment, detail design of electrical and civil structures, and piping and engineers,
ancillary services.
• Steps included in the second phase are done by design specialists
Main steps of a
chemical plant Defining the required product
design Evaluation of possible chemical concepts and selection of
suitable method
Evaluation of possible technologies and local conditions, reviewing
environmental, safety and health effects, selection of suitable technology
Collection of data required for design (material properties data,
chemical equilibrium and kinetic data, phase equilibrium data, etc.)
Process flowsheet development, material and energy balances,
equipment selection and design, process simulation of the base case
Case studies, energy analysis, optimization of parameters
Preliminary cost estimation
Detailed mechanical equipment design, piping and instrument design,
civil and electrical structures design, detailed flowsheets
Construction of the plant

Testing and commissioning, operation, maintenance

Product sales, service, profit , Business, capacity
expansion (Growth is life)
• Design of a process starts with an idea to produce a new product or to improve an
existing product.

• The requirement for a new product can result from the market request/market demand.

• If the initial analysis indicates that the idea can develop into a project, a review of its
chemical, technological, and economical aspects is initiated.

• Evaluation of process chemistry and possible raw materials for the production of the
required product is one of the first investigations.

• The chemical reactions and catalysts are selected in the context of local conditions,
availability of raw materials, environmental, economic, safety, and health effects.

• A chemical concept is often analyzed simultaneously with the technological concept and
rough economic evaluation (may be 70% accuracy).
Type of reactors, phase of reactions, types of separation units, and other technological
conditions are investigated in relation to economic, environmental, and local specifications.

The next step is the collection of necessary data for process design;

Most often required data are material properties data, chemical reaction equilibrium, and
kinetic data as well as phase equilibrium data.

(Note: at current position as a student you will develop skills for obtaining/solving chemical
reaction equilibrium, and kinetic data as well as phase equilibrium data using excel and it will
be included in Assignments and evaluation)
The 1st assignment will be based on solving thermodynamics phase equilibrium problems in
excel. Different student will get different problem in Assignment (same problem with data
change).
 Process flowsheet

A process flowsheet is developed in a series of iterations started by a simple configuration of

the main equipment blocks. Process flow sheet can be BFD, PFD, P&ID, Simulation sheet
(will be discussed later).
Selection of a suitable thermodynamic phase equilibrium model is the crucial moment
in the separation equipment design, such as distillation column, separators, absorbers,
extractors, and others. Note: More emphasis will be given for students to have skill in this
direction of problem solving.

Step-by-step or simultaneous solution of mathematical models of individual nodes in the

flowsheet provides material and energy balance information and also, in some cases,
information on the main equipment size. In this step, some case studies at the level of
equipment simulation are done.
• To set optimal process conditions and cost minimization, a number of case studies employing
flowsheet configuration, external conditions, and requirements have to be done.
• Process integration aimed at the maximization of energy efficiency is another impotent
step of process flowsheet development. Finally, the optimal process configuration is selected
and its cost is estimated.
• Often, cost estimation is required for more than one alternative of the process. It can also
serve as an objective function for optimization. Note that sometimes the design steps become
woven together or their order may be altered and sometimes not all steps may be necessary.
Experience from already existing plants pays a very important role in this process. The
majority of designs are based on previously existing experience.
 Process Chemistry Concept
• Usually, new products are produced as a result of one or more chemical reactions;
however, in some cases only physical processes are the subject of the design, for
example, separation of a component or a group of components from a natural mixture.
Crude oil primary separation is a good example of such processes.

• If the new product is a result of chemical reactions, the designing process begins with the search for
chemical reactions leading to this new product.
• Initial local conditions play an important role in the process chemistry selection.
• Use of an existing plant, modification of an existing plant, and design of a completely new plant are
three different initial situations that affect the selection of an appropriate chemistry for the new product.
• The search for a potential chemistry begins with books, textbooks, and encyclopedias. More detailed
information can be found in journals, patents, and other publications.
The first result of an initial search is the answer to the
question, if exact chemistry of the required product is known.
The following answers to this question are possible:

No reaction
1. Yes, our required product is a pure chemical and the
chemistry is known
stoichiometry of chemical reactions for its production is
known.
2. Our product is the result of a number of different Only half of reaction
chemical reactions, where the stoichiometry of only some chemistry known
reactions is known and balance at the molecular level is
impossible.
Full (all reaction)
3. Our product is the result of many chemical reactions with
chemistry known
unknown stoichiometry; technologies are developed based on
empirical observations.
• In many cases, more than one choice for raw materials for a new product is available.
(ex. For H2, the raw materials are Coal, Natural gas, water splitting by electrolysis)
• The appropriate raw material and also the catalyst type are selected considering
the best economic indicators and satisfying environmental and safety conditions.
• An initial economic and environmental overview helps to exclude most inconvenient
methods from further investigation.
• Chemistry with the best economic indicators may not be always the same;
It is strongly affected by local conditions such as availability of raw-materials, possibility
of using existing technologies and infrastructure, environmental regulations, availability
of energy sources, and so on.
Technology Concept

When chemistry is selected, analysis of its various technology follows.

The technology variations are studied for chemistry point of view (that were not excluded
by the process chemistry analysis)
In conceptual design, the subject of technology concept is necessary. This is to search
for different technology alternatives for the selected process chemistry including
• separation alternatives,
• alternatives for material stream recycling,
• concept of energy integration, and
• environmental, health, and safety effects.
 Reactor selection step
• In the reactor selection step, a very important decision to be made is the choice between
continuous and batch processes, which is mostly influenced by the character of the process
and production capacity.
• For many processes with considerable capacities, continuous processes are preferred. The
reaction phase is another important issue.
• The conversion and process efficiency can be strongly affected by the reaction phase.
Reaction conditions such as temperature, pressure, and heat transfer between the
reactor and surrounding environment (isothermal or adiabatic conditions) are other
important parameters of reactors.
• Most preferable temperatures and pressures for chemical reactors are those near the
ambient temperature and atmospheric pressure; many processes require different
 The catalyst selection
• The catalyst selection is a part of the chemistry concept, but its methods of application and
regeneration are usually studied as technology variations. Often, the method of catalyst
introduction determines the reactor type, for example, fixed bed reactors and fluidized bed
reactors.
A chemical reactor usually requires very good mass and heat transfer conditions. Therefore,
reaction phase, reaction conditions, and catalyst type determine the type and structure of the
reactor used.
• Most often used continuous reactors are, CSTR (continuous stirred tank reactor) and the
(PFR) tubular reactor.
• To model CSTR reactors, the theory of ideal mixing is often applied; whereas in tubular
reactors modeling, the theory of plug flow is employed.
• The reaction products are usually in form of homogeneous or heterogeneous mixtures,
and the required product has to be separated, which usually requires a series of operations.
• For heterogeneous mixtures, separation processes such as filtration, cyclone separation,
precipitation, sedimentation, and so on. are employed.
• For the separation of homogeneous mixtures, separation methods such as distillation,
absorption, extraction, partial condensation, and so on. can be used.
• Different concepts for the separation of reaction products have to be evaluated.
• Before starting the flowsheet synthesis by process simulation, the designer may prepare a
short list of material stream integration alternatives that have to be considered for
further studies.
• Even for simple problems, the number of alternatives is very high.
• The goal is to select suitable alternatives without detailed simulation of all possible
alternatives.
• The technology has to be designed at the optimum recycling rate of raw material
considering also environmental, safety, and health issues.
(Note that recycling of material streams in the whole range may not always be the most
effective method)
• At this stage of development, the basic alternatives of the process energy integration are
studied; detailed design of energy integration and heat exchanger networks are the
subject of the process integration accompanied by simulation of different alternatives.
• After the technology variations evaluation (including environmental, safety, and health
aspects) the designer has a short list of cases that need to be simulated using a process
simulator to make further decisions.