Chemical Process Simulation

The objective of this course is to provide the

background needed by the chemical engineers to
carry out computer-aided analyses of large-scale
chemical processes. Major concern will fall on steady-
state processes with hands on experiences on
ChemCad simulator (CC-5).
 CAD and the Structure of Design Process

Societal needs
Chemical Process Synthesis

Flowsheet Synthesis
Initial Flowsheet
Flowsheet Synthesis 1) Rxn path selection

2) Material balancing and

species allocation

Initial 3) Separation task selection

Values and sequencing

4) Auxiliary task assignment

ANALYSIS and process integration
Design
Variables 5)Evolutionary improvement
Material &Energy of initial flowsheet
balances
CAD
CAD

Equip. Sizing
and
Costing Parameter Structure
optimization Optimization

Economic
Evaluation

Final flowsheet
ChE Process Analysis
What is process simulation for?

1. To interpret process flowsheets,

2. To locate malfunctions, and
3. To predict the performance of
process.
Commercial Process Simulators
• Aspen Engineering Suite of Aspen tech., Inc.
– http://www.aspentech.com
• CHEMCAD 5.xx of Chemstations
– http://www.chemstations.net
• Process Engineering Suite of Simulation
Sciences, Inc.
– http://www.simsci.com
• SUPERPRO DESIGNER 4.x of Intelligen, Inc.
– http://intelligen.com/SuperPro.htm
 Flowsheeting

the use of computer aids to

perform steady-state heat and
mass balances, sizing, costing
calculation for a chemical
process.
To perform process simulation using
a process simulator
• Convert from a process flowsheet
to a simulation flowsheet, i.e.,
replace the process units with
appropriate simulation unit.
• Model and solve the process unit
equations – a subroutine is written
for each process unit.
What are process flowsheets?
• Process flowsheets are the language
of chemical processes. They
describe an existing process or a
hypothetical process in sufficient
detail to convey the essential
features.
• A process flowsheet is a collection of
icons to represent process and arcs
to represent the flow of material to
and from the units. It emphasizes
the flow of material and energy in a
chemical process.
A Typical Process Flow Sheet
A Hypothetical process Flow sheet
What is a simulation flowsheet?

A simulation flowsheet is a collection of

simulation units to represent computer
program (subroutines or models) that
simulate the process units and arcs to
represent the flow information among
the simulation units.
A typical simulation flow sheet
A typical process simulator
subroutines
Process Modeling and Simulation
Chemical Process
Simulation(I)
Chemical Process
Simulation(II)
Typical Process Equipments
Modeling and Simulation procedure

• Translating the description of a physical

system into an appropriate mathematical
form.
• Selecting a suitable computational technique.
• Implementing the computational technique in
the form of a computer program.
 A model is the simplification
of reality used to
predict system behavior.

Physical Mathematical
Model Model
F = ma
 Modeling and Simulation

Results
Physical Mathematical
and
system model
Interpretation
Laws of Nature
Mass Equation Solver
Equil. Matlab
Sum MathCad
H-energy
CC-5
+
Rate Aspen Plus
+ Hysis
Others others
 Define process

Develop Math model

Identify constraint

Flow chart of steps

in Develop computer

simulation program

Run simulation program

No All parameters
covered?

Yes

Do
No
model and exp.
Agree?

Yes

Determine optimum
conditions
General Process Unit Analysis
1. Define system variables.
2. Write simulation equations.
3. Check degrees of freedom.
4. Choose design variables.
5. Choose appropriate math solver.
Flash Analysis

An
example
Flash Drum in situ.
Flash Vessel (1)
A Flash Vessel (2)
A Flash Vessel (3)
A Flash Vessel (4)
Defining Process Variables
Math. Model
Information Flow
in
Flash Calculations
Information Flow (1)
Information Flow (2)
Information Flow (3)
Information Flow (4)
Information Flow (5)
Information Flow (6)
Information Flow (7)
Information Flow (8)
A typical flash example
Chemical Process Simulation

•Process Flowsheet
•Simulation Flow sheet
Process Flowsheet
Simulation Flowsheet
 Nature of the Simulation Problem

1. The nature of the process streams

2. The nature of the material being
processed
3. The nature of each type of process unit
4. The specific process configuration
5. The feed stream property
Nature of the Process Streams

1. Flow rate
2. Compositions
3. Temperature
4. Pressure
5. Others
Nature of the Material Being Processed

1. A set values of the pure component

properties of each chemical component
in the stream.
2. Values of the stream variables for the
particular stream of interest – to
determine the temperature, pressure,
and composition of the stream mixture.
3. A model for the thermodynamic and
transport behavior of the mixture.
A typical set of pure-component properties for the cal’n of thermo properties
 Nature of the Process Unit
1. The conservation laws: the principles of conservation
of mass, energy, and momentum.
2. The rate laws: relations between rate of flow, heat
transfer, mass transfer, chemical rxn, etc. and driving
forces of temperature, pressure, conc., etc.
3. Physical property relations: relations between the
thermodynamic and transport properties and the
intensive variables of temperature, pressure, and conc.
4. Principles of thermodynamic equilibrium: limitations on
the performance of physico-chemical systems imposed
by the 2nd law of thermodynamics.
5. Automatic control theory: relations governing the
transfer of information through the system.
 Process Configuration

1. The topology of the process – the

description of which streams are
connected to which inlet and outlet ports
of which units.
2. The specifications of all design and
operating parameters that are under the
control of the designer.
 Feed/product Streams

1. Feed stream could be treated as a

process unit with an outlet and no inlet
2. Product stream could be treated as a
process unit with an inlet and no outlet.
Process Simulation Techniques

1. Sequential Modular Approach

2. Equation Oriented Approach
3. Simultaneous Modular Approach
 Methods of Analysis of System Structure –
the decomposition of large system
1. Partitioning and precedence ordering
• units that must be solved together are
identified in the flowsheet;
• the sequence of computations of the
partitioned subsystem are determined
2. Tearing : resolving a cyclic partitioned unit to
a acyclic one.
3. Design variable selection : the best choice
of design variables is to render the equations
most acyclic.
 Components of a Simulation Program

Physical
Numerical Unit
Property
Routines Module Library
Data Bank

Thermodynami
c
Package

Executive
Input Output
Program

Solution

Optimization

Economic
Analysis
 Sequential Modular Approach

1. Acyclic process – w/o recycles

-Processes are solved sequentially one module
at a time.
2. Cyclic process – with recycles
-need to cut streams to enable the procedure.
 Typical Process Modules
1. MIX - Mix several inlet streams adiabatically to form one product
stream.
2. SPLIT – Split a single inlet stream into two or more product
streams with the same composition and temperature.
3. COMPRESS – Raise the pressure of a gas by a specific amount.

4. PUMP - Raise the pressure of a liquid by a specific amount.

5. FLASH – Convert a liquid stream at one pressure to liquid and
vapor streams in equilibrium at low pressure.
6. REACT – Simulate a chemical reactor.
7. DISTILL, EXTRACT, CRYSTAL, ABSORB – Simulate the
separation processes of distillation, extraction, crystallization, and
absorption, respectively.
Aspen Subroutine Library(I)
Aspen Subroutine Library(II)
Simulation of an Acyclic Process
The flowsheet shown here depicts a hypothetical multi-unit separation process.
Three liquid streams are mixed adiabatically; The product stream is pumped
Through a heater to a distillation column, and the overhead product from the
column is partially condensed to yield liquid and vapor products. Using blocks
MIX, PUMP, HEAT, DISTILL, and CNDS, construct a block diagram for the
Simulation of this process.
Process for separation of ammonia and water (I)
Process for separation of ammonia and water (II)
Acyclic process Calculation sequence
Ethylchloride production process flow sheet(I)
Ethylchloride production process flow sheet(II)
Recycle process calculation sequence
 Equation Oriented Approach
• All the equations of the whole process are
collected and solved as a large system of
nonlinear algebraic equations.
• Mathematically, the problem is formulated
as an optimization problem, i.e.,
• Minimize h(x,u)
– Subject to f(x,u) = 0 ;process model eqn.
g(x,u) = 0 ;process constraints.
Where x is the vector of state (dep.) variables, and
u is the vector of decision (indep.) variables.
 Demo of Equation-Oriented approach

Simulation of an equilibrium reaction/separation process

Degrees of Freedom Analysis
Simulation Equations
Numerical Solution
Simultaneous Modular Approach

Execute Rigorous
Models

Outside
Generate Simple Loop
Model
Parameters

Solved Reduced
Inside
Optimization
Loop
Problem
 Steps of simultaneous modular approach

1. For the first iteration, make initial estimates of recycle stream

values.
2. Solve the problem using the sequential modular approach.
3. Having obtained the first estimate of input and output values for
each unit, construct a linear relationship between them, i.e.,
linearize the model equations.
4. Since the interconnection equations are already linear, solve the
whole system of model and interconnection equations
simultaneously using matrix method to obtain a new set of inlet
values.
5. If two successive iterates of assumed stream values converge
within a preset tolerance, the simulation is complete. Otherwise,
go back to step (2).
The scope of a process simulator
1. Prepare process designs
2. Analyze design alternatives
3. Predict the effects of changes on plant
operating conditions
4. Optimize energy consumption
5. Eliminate bottlenecks and increase
throughput
 Running a Simulator
1. Setting up a problem
2. Creating a flowsheet
3. Specifying engineering data
4. Performing the simulation
5. Viewing and printing results
Aspen-plus demo
Process Simulation
with
ChemCad
Typical ChemCad Module Library
Scope of ChemCad
 ChemCad Simulation Procedures

1. Draw flowsheet,
2. Choose components,
3. Choose thermodynamic model,
4. Define feed streams,
5. Provide equipment parameters,
6. Run the program, and
7. View, plot and output the reports and PFD.
ChemCad simulator
Benzene Process Flow Sheet
Be aware of
GIGO
References:
1. Analysis, Synthesis, and Design of Chemical
Processes by Richard Turton, et al.
2. Chemical Process Simulation by Asghar Husain.
3. Computer Applications in ChE by H. Th. Bussemaker.
4. Modeling and Simulation in ChE by R. G. E. Franks.
5. Process Modeling, Simulation and Control for
Chemical Engineers by W. L. Luyben.
6. Chemical Process Computations by Raghu Raman.
7. Elementary Principles of Chemical Processes,
Chapter 10, by Richard M. Felder and Ronald W.
Rousseau, 2nd Ed.
8. CHEMCAD (CC-5) user guide.