Lecture#3:

Computer Aided Process Design

B.Tech 7th Sem. Chemical Engineering
Dr. Sukanta Dash
Department of Chemical Engineering
Pandit Deendayal Energy University

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.

Data Collection and FEED

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Main steps in process simulation

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 Property and Data Collection Example : Vapour pressure/
saturation pressure data

• The quality of a simulation strongly depends on

the quality of data and parameters of the model
used.
Constants for the Antoine Equation for
• Data quality and availability are two of the most Vapor Pressures of Pure Species:
challenging issues in many simulations. parameters of the equation

• Simulation software used in chemical process

design contains many databases of material
properties data and phase equilibrium data,
particularly for conventional components.

• In many cases, independent experimental data are

very helpful in the results verification.

Constants in equation : parameters

Heat Capacities of Gases in the Ideal-Gas State

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 • Phase equilibrium data may not be available for all
possible binary pairs of conventional components and
need to be generated experimentally.

• Another Important data is the chemical equilibrium

data and kinetic parameters of chemical reactions

• Simulation software usually contains a property analysis

tool.
• These tools are used for detail property analysis of pure
components and binary and ternary interactions.

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Example of isothermal VlE data

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 Rif: INTRODUCTION TO CHEMICAL ENGINEERING THERMODYNAMICS, EIGHTH EDITION

Example: Equation of State models

(EOS)

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Rif: INTRODUCTION TO CHEMICAL ENGINEERING THERMODYNAMICS, EIGHTH EDITION 7
 Material (chemicals) Properties Data
• Normally the database of a simulation software is a good source of material properties
data of conventional components, and easiest to use.
• For non data bank components and non- conventional components such as pseudo-
components, assays, blends, nonconventional solids, information like (MW. VP, BP, MP –
etc) are necessary for the simulation.
• The more properties are known, the better characterization of a component can be achieved.
• Example of component property: ΔG, ΔH, ΔS, Cp, VP, MW, molar volume, density,
melting point, boiling point, freezing point, compressibility factor, etc
• The properties can be classified as pure component property, mixture property,
Thermodynamics property, transport property, Temperature dependent properties etc.

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 Phase Equilibrium Data
• For a satisfactory design of separation and reaction equipment, the quality of the
model for phase equilibrium calculations has a crucial effect.
• The quality of the model is given by its ability to describe the real process.
• Phase equilibrium experimental data enable the verification of the used
thermodynamic model.
• Vapor–liquid and liquid–liquid experimental data have been published for
thousands of binary systems in databases such as DECHEMA and National
Institute of Standards and Technology (NIST). However, for thousands of
other binary systems, these data are not available.
• Parameters of phase equilibrium models based on activity coefficients can be
calculated by group contribution methods such as UNIQUAC Functional-group
Activity Coefficients (UNIFAC);
• in a real project design, experimental verification of the phase equilibrium model
is necessary. 9
 Reaction Equilibrium and Reaction Kinetic Data
• Modeling of chemical reactors requires information on reaction stoichiometry,
equilibrium constant, and kinetic parameters (rate constant, order of the reaction,
etc.) of chemical reactions.
• In some cases, the reaction conversion is known, (for example, in very fast
reactions, where full conversion is achieved immediately.
• Equilibrium constants can be calculated by minimization of the Gibbs free energy.
• Simulation software provides these calculations.
• But, experimental values of the equilibrium constant and its temperature dependence
provide better results, and they can be used for the verification of data calculated by
Gibbs free energy minimization.
• Rate equation and kinetic parameters of the used chemical reactions enable to
calculate reaction conversion and reactor sizes when using a kinetic reactor
model. 10
 Simulation of an Existing Process
• Process modeling is not used only in the design of new processes. It is also considered as a
very useful tool in existing processes intensification and optimization.
• Increasing the unit operation efficiency, minimization of material and energy losses,
and removal of different operational malfunctions are usual reasons for existing
processes modeling.
• A simulation task starts with the definition of the goal (goals) based on the requirement
for an existing process improvement.
• The steps are (1) study the process technological schemes, (2) documentation to extract the
information required for the simulation.

(Process technological schemes are usually very detailed and contain different types of
information. Only some information can be used for process simulation. A process engineer has
to extract the necessary information and to create the process flow diagram (PFD) based on
simulation goals and the technological scheme of the process.)

• (3) data from the plant operation have to be collected. Some plant data can be used as the
input data to the simulator and some for the comparison of model and real plant data.

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 • After the preparation of a simplified PFD and the collection of all necessary data, process
simulation with different scenarios can be realized.
• Based on the simulation results and their comparison with operational data and analysis of
different scenarios, the process modification can be suggested.

Development of Process Flow Diagrams

Development of a PFD for a design task usually starts with very simple diagrams
with no heat exchanger networks, reactor kinetic models, material, or heat
integration.

After calculating these simplified schemes and gaining the knowledge on the
process background, the schemes can be improved by including two side heat
exchangers, reactor kinetic models, and material and energy recycling streams.
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 FEED: Front End Engineering Design

FEED (Front End Engineering Design) means Basic Engineering which is

conducted after completion of Conceptual Design or Feasibility Study. At this stage,
before start of EPC (Engineering, Procurement and Construction), various studies
take place to figure out technical issues and estimate rough investment cost.
3 Levels of Diagram
Complexity understanding
 Block Flow Diagram (BFD) increases Increases

 Process Flow Diagram (PFD)

 Piping and Instrumentation Diagram (P&ID) –
often referred to as Mechanical Flow Diagram

As chemical engineers, we are most familiar with

BFD and PFD.
BFD

to

P&ID
 Process Diagrams
Block Flow Diagram (BFD) : simple representation of the process by major unit
operations connected with streams.

The other two major types of process diagrams are used by the chemical industry to
represent a chemical plant:

1. Process flow diagram (PFD): This shows how the process units are connected
and how the process works. Various symbols are used for each unit operation.
Pipes are indicated by lines connecting the units.

2. Process or piping and instrumentation diagram (P&ID): This is the most

detailed process diagram. Apart from streams, unit operations and processes,
this shows the various sensor, control systems, and final control elements. It
uses symbols and circles to represent how they are connected.
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