Introduction to Process Simulators and

Process Simulation
Pre-requisite: One should know about modelling which is the
analytical way to express mathematical derivation and description of
the physical processes. Eg; distillation column, reactor, simple stirrer
or mixer, etc.
Any mathematical process can be considered as a model and
solution to that can be considered as simulation.
But in terms of chemical engineering, in particular to chemical
engineering process, when converted into mathematical expression,
it becomes a process model and when it is solved with a specific kind
of simulator, which has inbuilt database(properties) of the chemical
compound, then they are known as specific simulators and their use
is known as process simulators.

Simulators
An engineering tool which performs,
1. Automated calculations
2. Mass and energy balances
3. Physical property estimations
4. Design/rating calculations
5. Costing
6. Process optimization
Commercial simulators:
AspenPlus, Aspen.Hysys, ChemCAD, Design ll, PRP ll, and others.
Evaluated based on
1. Number and Type of compounds
 2. Thermodynamic models and solvers
3. Number of unit operations handled
4. Facility to write users own code
5. Linkage to other packages
6. User interface

Reasons for not using simulators in various courses;

 Lack of awareness for learning the packages
 A common misconception: that it will take too long to be learnt
 No motivation
 After learning once, don’t put in practice

Structure of a Simulator:
 Component database: components and constants
 Thermodynamic model solver
Above two pts make a simulator a process simulator.
 Flowsheet builder: information on streams and equipements
 Unit block solver: MB and EB
 Data output generator
 Flowsheet solver: Control

Process Simulation
 Useful in both industries and academics
o Initially used for design purpose only but now plays a
vital role in all subjects
 Large database
 Physical property estimation
Chemical engineers are the one who are running the simulation

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.
Simulation is a mathematical model of a process, which attempts to
predict how the process would behave, if it was really constructed.

Flow sheeting
Use of computers to perform (at steady state condition):
 Mass and Energy balancing
 Sizing (design/rating)
 Costing
 Applications of simulation:
 To effectively carry out process design
To find:
 How much to produce?
 What equipment to be used?
 What operating conditions to be employed?
 What is the profitability?
 Designing new processes
 Evaluating alternate plant configurations
 Modernising and revamping existing plants
 Expansion of existing plants-retrofitting
 To develop a better condition/understanding of how plants operate
 To predict operational efficiency
 To anticipate problems and troubleshoot
 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 yield and profitability
 Analysis of what if? – scenarios

Simulation problems:

 Flow sheeting (rating) problems

 Specification (analysing) problem
 Synthesis (design) problem
 1. Flow sheeting problem:

GIVEN: all incoming information

DETEMINE: all outgoing information plus internal variables
In Rating unit is specified and performance is calculated

2. Specification (Analysing)
Problem:

Compared to the flow sheeting problem, instead of all incoming

information, some outgoing data is specified.
 3. Synthesis (Design) Problem:

Inputs and outputs are known but the flowsheet, equipment

parameters, and conditions of operation are unknown.
In design the performance is specified and the unit is designed.
The rating mode being more stable is often used to perform design
calculations iteratively.

Separation technique: - distillation, flash extraction, membrane-based

separation?
How many unit operations are available?
How many unit operations are needed?
What is the size of each operation?
Thus, design operations are often underdefined, i.e., only a small
fraction of the required information is available.
Design is open ended, i.e., to supply the missing information,
assumptions are to be made, and there are numerous ways to achieve
the same goal.

Name the type of problem:

 Finding the no. of trays required for achieving a particular amount
of separation? (design)
 Finding the top product composition for a given no. of trays?
(rating)
 Varying the reflux ratio and finding the number of the trays for
obtaining a given separation? (analysis)
 Obtaining the given separation by varying the no. of trays?
(analysis)

GIVEN

SIMULATION Operation Equipment

PROBLEM Inputs Flowsheet Conditions parameters Outputs

Rating
Analysis
Design
Stability

Approaches to Simulation:
 Modular approach
o Sequential modular approach
o Simultaneous modular approach
 Equation solving approach
 o Based on Tearing
o Simultaneous linearization

Modular approach:
 Sequential modular approach
o Output is obtained from input and the equipment parameters
o Recycle stream is the tear stream
 Simultaneous modular approach
o Linear model: relate each output value a linear combination
of all its input value (computational burden)
For dealing with modular approach problem, we require:
 Fluid package information
o What components do we have (databank, hypos, assays,
etc.)?
o What thermodynamic method we’ll use (EOS, activity models
etc.)?
 Details of your process
o Unit operations (equations to be solved)
o Process conditions and equipment specification (defined
parameters)