Introduction to Process Simulators

and Process Simulation

M H Joshipura


milind.joshipura@nirmauni.ac.in

Contents
Introduction to Simulators
Commercial Simulators and Usage
Structure of Simulators
Introduction to Simulations
Applications
Simulation Problems
Approaches to Simulation
Prerequisite for Simulation
Degrees of Freedom
Significance
Defining Streams and Unit Operation
Summary





Simulator
An Engineering Tool, which performs,
Automated calculations
Mass & Energy balances
Physical property estimations
Design / Rating calculations
Costing
Process optimization
Commercial Simulators
AspenPlus, Aspen.Hysys, ChemCAD,
Design II, PRO II and others
Evaluated based
Number and type of components
Thermodynamic models and solvers
Number of unit operations handled
Facility to write users own code
Linkage to other packages
User Interface


General Usage
9%
24%
34%
24%
10%
Usage of Various Simulators in Undergraduate Courses
Pro II/ Provision
HYSYS
Aspen Plus
ChemCAD
Other
CACHE Survey (2001)
General Usage
Reasons for not using Simulators in
various courses
Lack of awareness for learning the packages
A common misconception: It will take too long
to be learnt.
No motivation.
After learning once, dont put it to practice.
CACHE Survey (2001)
Structure of A Simulator
Component Database: Components and
Constants
Thermodynamic Model Solver
Flowsheet Builder: Information on streams
and equipments
Unit Block Solver: MB and EB
Data Output Generator
Flowsheet Solver: Control
Process Simulation
Useful in both industry and academics
Initially used for Design only but now plays a
vital role in all subjects
Large Database
Physical Property Estimation
1970s onward emerged as a powerful tool
Simulate with Understanding
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.

Cont..
Simulation is a
mathematical model of a
process, which attempts to
predict how the process
would behave, if it was
constructed.
Flowsheeting
Use of computers to perform (at steady
state):
Mass and Energy Balances
Sizing (Design / Rating)
Costing

Application of Simulation
To effectively carry out process design
To find:
How much to produce?
What equipment to use?
What operating conditions to employ?
What is the profitability?
More Applications
Designing new processes
Evaluating alternate plant configurations
Modernizing & revamping existing plants
Expansion of existing plants retrofitting
To develop a better understanding of how
process plants really operate
To predict operating efficiencies
To anticipate problems & trouble shooting

Cont..
To train operators
To assist in planning for production Changes
Assessing compliance with environmental
regulations
For debottlenecking plant processes
Enhancing productivity
Monitoring, optimizing and improving plant yields
and profitability
Analysis of what-if ? scenarios
Simulation Problems
Flowsheeting (Rating)
Problem
Specification (Analysis)
Problem
Synthesis (Design) Problem

Flowsheeting Problem
Specification (Analysis) Problem
Synthesis (Design) Problem
Cont..
Name the type of Problem
Approaches to Simulation
Modular Approach:
Sequential Approach:
Output is obtained from Input and
Equipment Parameters
Recycle stream is the tear stream.
Simultaneous Modular Approach:
Linear model: relate each output value as
a linear combination of all its input value.
(Computational Burden)

Sequential Modular Approach
Structure
Flowsheet Topology
Unit Operation Models
Physical Property Models
Flow sheet topology
Sequencing flow sheet
Identify Recycles
Tear streams
Interacts with both unit operation models
and physical property models
Unit Operation Models
Unit operation procedures
Represents the library of the unit models
(each solved with specialized calculations)
Receives input from top level and provides
output
Interacts with Physical property models

Physical Property Model
Physical property estimation methods
Models for phase equilibrium, enthalpy,
entropy, density etc
The level is frequently accessed by unit
operation models and can also be
accessed by top level for flow sheet
initialization and stream calculations
Process of solution
At each level key task is the solution of
sets of non linear equations given
generally as f(x)=0
For a specified tear stream the model is
x=g(x)
Sequential Modular Approach
is the easiest to write
rigid and clear problem definition
guarantees solution
suitable for rating only
design specifications have to be handled
indirectly - results in a loop of calculations
More computational time
Equation Solving Approach
Sets of linear and/or non linear equations
are solved simultaneously
Linear/Non linear equations, include:
MB and EB equations
Model equations
Connection equations
Design specifications
Constratints
Physical property estimations
Sizing & costing calculations


Structure
Flowsheet Topology and Unit
Operation
Physical Property Models
Cont..
is difficult to write
flexibility & freedom to choose inputs
solution is not guaranteed
can handle inputs (Design specifications)
w.r.t. intermediate or product streams
suitable for both design and rating
calculations
Less Computational time
Comparison
Modular Equation Oriented
Simulate one model at a time Solve all unit models together
Decompose flowsheet Order Equations
Iterate on tear streams Update all unknown variables
Simultaneously
Less flexible but more robust More flexible but less robust
Initialization is important Initialization is very important
Storage requirement not high Storage requirement can be very
high
Prerequisite for Simulation
Modeling
Mathematical Procedures
Physical Property Estimations
Degrees of Freedom


Degrees of Freedom (DOF)
Lets Talk of Thermodynamics (!!!)
Gibbs Phase Rule
Duhems Theorem
Or Mathematics
Number of (model) equations and Number of
unknowns (process variable) are required to
be same for getting the solution.

Mathematical Form of DOF
F=N-+2 (Gibbs Phase Rule)
F=Nv-Ne
Where,
Nv= Number of independent variables
Ne=Number of independent equations
Significance
Specification of the problem is
Important
This is achieved by:
Defining minimum number of
variables
Selection of proper variables so as
to obtain the solution
Obtaining DOF
One must know two things
The variables associated with
process
Which process is going on
To know these one must be good
in Chemical Engineering (?)
DOF for a Stream
The variable associated with a stream
Lets Fill the blank


The process occurring in a stream
?
Defining a Stream
T, P, Flow rates of all components (C+2)
T, P, Total Flow rate, Composition of all but one
component (C+2)
T, Vapor Fraction, Flow rates of all components
(C+2)
T, Vapor Fraction, Total Flow rate, Composition of
all but one component (C+2)
P, Vapor Fraction, Flow rates of all components
(C+2)
P, Vapor Fraction, Total Flow rate, Composition of
all but one component (C+2)
DOF for Unit Operation
Find out Number of streams associated
with the Units (Let, n)
Number of variables will be n times C+2
Find out the model equations associated
with the Unit (No rule of thumb for this)
Get the difference
DOF
DOF can only tells
us how many
variables but not
which variable.
Summary
Simulators are inevitable tools for the
process engineers
Huge Number of commercial simulators
are available but, the selection of proper
simulator is important
Awareness and continuous use of
simulator is a must
Simulation is a tool to fight the battle
without loosing life.

Cont..
Simulation without understanding does not make
any sense.
Application of Simulation ranges from various
subject of process engineering to optimization of
process plants.
Simulation Problems includes Design, Rating
and Analysis.
Modular and Equation Oriented Approaches are
there to tackle Simulation Problem.




Cont..
Prerequisites for the Simulation includes
Modeling, Mathematical Methods, Physical
Property Estimation and Degrees of
Freedom
DOF is an essential tool for solving a (in
fact specifying) the problem
DOF tells us how many to define but, not
what to define.


Queries