Lecture#6:

Computer Aided Process Design

B.Tech 7th Sem. Chemical Engineering

Dr. Sukanta Dash

Department of Chemical Engineering
Pandit Deendayal Energy University

Computer-Process simulation fundamentals

(how it works)
 What is Simulation?
Simulation is the act of representing some aspects of the real
world by numbers or symbols which may be manipulated to
facilitate their study

An Engineering Tool which performs,

* Automated calculations
* Material and/or energy balances
* Physical property estimations
* Design/rating calculations
* Process optimization
It is not a Process Engineer !
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 Design & analysis through process simulation/optimization:
Main steps in process simulation
Develop
process
model

Define Divider
Problem Collect
additional
data
Mixer Reactor Separator
Analyze
results
Chemical Plant

Solve model
equations

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 Steady state simulation - solve algebraic equations
Develop
process
model
h(x, y) = 0

Define
Problem Divider
Collect
additional
data
Mixer Reactor Separator
Analyze
results
Chemical Plant

Solve model
equations -
AE solver

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Process optimization - minimize function s.t. constraints
Develop
process
model
h(x, y) = 0

Define
Problem Divider
Collect
additional
data
Mixer Reactor Separator
Analyze
results
Chemical Plant

Solve model
Min ϕ (x, y)
equations -AE
solver + NLP s.t g(x, y) ≤ 0
method h1 (x,y) = 0
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 Dynamic simulation - solve ordinary differential equations

dx/dt = f(x,y)
Develop
process
model
h(x, y) = 0

Define
Problem Divider
Collect
additional
data
Mixer Reactor Separator
Analyze
results
Chemical Plant

Solve model
equations -
DAE solver

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 Problem Definition -
What information do we need?

Divider

Mixer Reactor Separator

Stream
Chemical Plant data

Equipment
Mixture Unit Process Known data
compounds operations flowsheet data
Operating
data

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 Problem Definition -
What do we need to select (from a simulator)?

Divider

Mixer Reactor Separator

Chemical Plant Unit

models

Thermo-
Mixture Unit Process Library models
compounds operations flowsheet
Method of
solution

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 Some Definitions

Unit 1 Unit 2 Unit 3 Unit 4 Unit 5

• Module;
• Stream;
• Flowsheet decomposition; Partitions;
• Recycle loop;
• Tear stream;
• Calculation sequence;
• Simulation approach;
• Equation ordering
• Convergence technique 9
Let us consider an example : Production of
cyclohexane
Flowsheet Decomposition
* Identify partitions
* Identify recycle-loops
* Determine tear-streams
* Determine calculation order
Equation Ordering

• Rearrange model equations

• * Identify partitions
• * Determine sparse pattern
Example
 Flowsheet Decomposition

How many recycle loops ?

How many tear streams and which are they ?

How many partitions ?

Sequential Modular versus Equation-Oriented Approach

• Basically, two different approaches can be applied for the simulation of a system
of unit operations interconnected by material and energy streams.
• The first method is the sequential modular (SM) mode widely used by process
simulators.
• This approach divides the mathematical model of the whole system consisting of
thousands of equations into smaller sub models (models or modules).
• The unit modules are then calculated independently of other modules, and the
output streams are evaluated based on the input streams and design parameters.
• The solution sequence is generally parallel to material flow in the process.
• If recycle stream present, the module input will change, and therefore the module
has to be re-evaluated.
• More complex systems can contain recycling loops at different levels.
• For each recycling loop, an iteration mechanism has to be defined.
• Final solution of the whole system is obtained after the convergence of all iteration
loops.
• For successful convergence, selection of good tear stream is very important.
 • The advantage of the sequential modular approach is that a large problem
is decomposed into a number of small problems, which makes process
simulation initialization easier and more user-friendly.
• But the requirement for good tear streams for recycling loops convergence
is a disadvantage that makes sequential modular approach not suitable for
processes with a large number of recycling loops.

• equation-oriented (EO) approach: In this approach one large equation set

representing the mathematical model of the whole system is solved
simultaneously.
• The equation-oriented approach tends to converge processes with a large number
of recycling loops much faster than the SM approach.
• However, considerable effort is required to initialize an equation-oriented
simulation.
• In addition, construction and debugging of an equation-oriented simulation
require more effort.
• Aspen Plus enables both sequential modular and equation-oriented modeling
approaches. However, in this subject examples are solved using only the
sequential modular approach.
 Sequential Modular approach versus
equation oriented approach
Sequential Modular approach
Simulate one unit model at a time
Decompose flow sheet
Iterate in tear streams
Less flexible but more robust
Initialization is important
Storage requirement not high
equation oriented approach
Solve all unit models together
Order equations
Update all unknown variables
simultaneously
More flexible but less robust
Initialization is very important
Storage requirement can be very high
Method of solution(Flow-diagram/algorithm) for
Sequential Modular Approach
Specify all input variables

Set- K= 0 (K-count, initialization

for the iteration))

Give initial estimates for

tear stream variables (xt)

Give New
Estimates for Xt

Check
Ft < Error

Solve model
equation for unit K
Methodology for Simultaneous Modular Approach : flow chart/Algorithm of
problem solving
(Simultaneous = SM + EO)
Convergence (numerical)
Methods Convergence Techniques (Modular)

Successive substitution method

Wegstein Method
Convergence Techniques (Equation
Dominant Eigen-value method Oriented)

Broydon’s rule Method

Newtons Method