CHEG 5161 –Computer Aided

Process Design And

Simulation

Adane $ Addis
Department of Chemical Engineering
BiT-BDU
Lecture No. 1 – Introduction to simulation in Chemical
Processes
October , 2012 ET
 Class Overview (cont…)
• Lecture Assistants
– Mr. Addis Lemessa Mr. Adane Adugna
• Office hours: Friday 2:30-6:00LT
• Location: BiT Block 031, office No. 01
• Reality: Any time the door is open

• Course Materials
– Textbook
• Alexandre C. Dimian, integrated design & simulation chemical
process.
• Lecture notes of the instructor
 Class Overview (cont…)
• Grading
– Simulation Project (25%)
– Assignment I (11%)
– Assignment II (12%)
– Lab Activity I (4) Will be
given any
– Lab Activity II (4) time
– Lab Activity III (4)
– Final exam (40%)
 Tentative Class Schedule

Week Course Contents Teaching Methodology Reference

Chapter 1:Introduction simulation in Text Book No.1
Week 1-4  Lecture
Chemical Processes. (pp: )33-55
1.1. Computer aided process engineering Instructors Note
1.2. Approaches of simulation problems
1.3. Architecture of flow sheeting software
1.4. Selection of simulation software
1.5. Application of computer simulation
Chapter 2: Fundamentals of Steady state Text book No.1.
Week 5-7 flow sheeting. o Lecture
(pp:) 59-81
2.1. Fundamental issues in flow sheeting.
2.2. unit operations
2.3. Thermodynamic issues
2.4. Simulation procedures
Chapter 3: Basics of computer aided o Text book 1:pp.229-294
Week 8-11 Lecture
Process modeling and simulation.
3.1. Reactors simulation o group discussion
3.2. Separator simulation o Laboratory activity
Separation Processes- binary, multi-
component
3.3. Process synthesis by Hierarchical
Approach,
3.4. Reactor-separators synthesis
3.5. Reactor – separator –recycle
3.7. Mass transfer equipment
3.8. Solid processing
Chapter 4. Computer aided project o Lecture note
Week 12-15 Lecture
evaluation of process with aspen plus and
aspen hysis. o Group discussion
4.1. chemical process modeling and o Laboratory activity
simulation of whole plant
4.2 Economic analysis, sensitivity and
optimization of chemical plant.
4.3. 3.6. Heat exchangers network
 Tentative Lab Schedule
Time (in week) Laboratory Topic
-Introducing inside ASPEN software.( Brief introduction , setting up)
Week 8 -Principle of flow sheet simulation (Getting started in ASPEN , convergence)
-Lab recitation lecture #1 (Heuristic for process synthesis )
-Pump , compressor and expanders (overview, pump, compressor and expanders)
-Heat exchangers (Introduction , heat requirement models , Shell and tube , Multiple stream Heat
exchangers )

-Reactor simulation
Week 9 -stoichiometric reactor, equilibrium reactor , PFR, CSTR

-Separators simulating ( phase equilibrium and flash )

Week 10 -Physical property estimation (property estimation ( phase equilibrium, equilibrium diagram ,
property data regression))
- Lab recitation lecture #2 (separation train )
- separator (introduction, split fraction model , phase equilibra and flash, distillation )
-Lab recitation lecture (azeotropic distillation, choosing property Model)
-Physical property estimation ( property package selection )

- Reactor-separator simulation
Week 11 - Reactor –separaetor – recycle simulation
- Simulating entire plant
Week 12 -Material and energy balance.
- Feasibility of plant,
-Sensitivity analysis

- Lab recitation lecture # 3 (heat integration )

Week 13 Introducing aspen heat exchanger network (Pinch analysis, Design of heat exchanger network/heat
integration.)
Simulation assisted with
software
Recitation lecture
Software
Choice of Simulator Software
• Hysys
•Aspen Plus (optional )
• Matlab (optional)
 Course objectives
Provide the student with a clear
understanding of what is process
simulation & process optimization and how
these can be employed to solve practical
problems commonly encountered in
process engineering.
 Lesson objectives
At the end of the lesson you will be able to:
1. Have an appreciation of the process
simulation.
2. Be aware of and differentiate types of
simulation.
3. familiar with different strategies of solving
simulation problems.
4. Understand that chemical engineers use a
blend of hand calculations, spreadsheets,
computer packages, and process simulators
to design a process.
COMPUTER SIMULATION IN PROCESS
ENGINEERING
What is simulation?
Process simulation is the act of representing some aspects of the real
world by numbers or symbols that may be easily manipulated to
facilitate their study.

Simulation implies modelling, as well as tuning of models on

experimental data.

Conducting 'virtual experiments'

 The important steps of process simulation are therefore, description

of the part of the “real world” that needs to be simulated,
representation of this part of the “real world” in terms of a model
(mathematical or symbolic), and finally, solution of the mathematical
model to obtain numbers or symbols.

 Typically, process simulation is needed to solve problems related to

process design, process analysis, process control and many more.
 COMPUTER SIMULATION IN PROCESS
ENGINEERING (Cont…)
 Simulation is a process of designing an operational
model of a system and conducting experiments with this
model for the purpose either of understanding the
behaviour of the system or of evaluating alternative
strategies for the development or operation of the
system. It has to be able to reproduce selected
aspects of the behaviour of the system modelled to an
accepted degree of accuracy.
(Thome, 1993)
 The scientific and engineering activity that makes use of
professional modelling and
simulation for Chemical Process Industries (GPI) is
designated by Computed Aided
Process Engineering (CAPE).
 Competency
Simulation in Process Engineering requires
specific scientific knowledge among we may
cite
1. accurate description of physical properties of
pure components .
2. complex mixtures, models for a large variety
of reactors and unit operations.
3. Numerical techniques for solving large
systems of algebraic and differential
equations.
Types of simulation
 Types of simulation (Cont…)

Process simulation (steady state)

• Flow sheeting problem
• Specification (design) problem
• Optimization problem
• Synthesis problem
Types of simulation (Cont…)
Flowsheeting problem
• Given:
– All of the input information
– All of the operating condition
– All of the equipment parameters
• To calculate:
– All of the outputs
INPUT FLOWSHEET PRODUCTS
SCHEME

OPERATING EQUIPMENT
CONDITIONS PARAMETERS
Types of simulation (Cont…)
Types of simulation (Cont…)
Specifying problem
• Given:
– Some input & some output information
– Some operating condition
– Some equipment parameters
• To calculate:
– Undefined inputs & outputs
– Undefined operating condition
– Undefined equipment parameters
Types of simulation (Cont…)
• The main simulation activity in process
engineering is flow sheeting.
• Flow sheeting is the use of computer
aids to perform steady state heat and
mass balancing, sizing and costing
calculation for a chemical process.
 Types of simulation (Cont…)
Application of flowsheeting
Nowadays flow sheeting is involved not
only in the design of new processes, but
also in the continuous improvement of
existing technologies, by revamp and
debottlenecking, in managing process
operation and control, as well as in
research and development.
(Dimian, 1994)
 Applications of computer
simulation
Research and
development

Simulation

Design Operation
 Applications of computer
simulation (cont…)

Process Simulation applications in Chemical Process Industries

 Flow sheeting
The main simulation activity in process engineering is
flowsheeting.
Flow sheeting is the use of computer aids to perform
steady state heat and mass balancing, sizing and costing
calculation for a chemical process.
(Westerberg et al., 1979)
Flow sheeting: is a systematic description of material and
energy streams in a process plant by means of computer
simulation with the scope of designing a new plant or
improving the performance of an existing plant. Flow
sheeting can be used as aid to implement a plant wide
control strategy, as well as to manage the plant operation.
Flow sheeting: is the use of computer aids to perform
steady state heat and mass balancing, sizing and costing
calculation for a chemical process.
Approach of a simulation problem

1. Definition
2. Input
3. Execution
4. Results
5. Analysis
 Approach of a simulation problem(cont…)

Definition
- Convert PFD in PSD. Split the
flowsheet in several sub-flowsheets,
if necessary.
- Analyse the simulation model for
each flowsheeting unit.
- Define chemical components,
including user-defined.
- Analyse the thermodynamic modelling
issues regarding the global
flowsheet, sub-flowsheets and key
units.
- Analyse the specification mode
(degrees or freedom) of complex
units.
 Approach of a simulation problem
(cont…)
Input
The steps are:
- Draw the flowsheet.
- Select the components, from
standard database or user defined.
- Specify the input streams.
- Specify the units (degrees of
freedom analysis).
- Select the thermodynamic models.
Check model parameters.
- Determine the computational
sequence.
Approach of a simulation problem
(cont…)
Execution
• The simulation is successful
when the convergence criteria
are fulfilled both at the
flowsheet and units' level.
Here the steps involved are:
- Check the convergence
algorithms and parameters,
and change them if necessary.
- Check the convergence errors
and the bounds of variables.
- Follow-up convergence history.
 Approach of a simulation problem (cont…)

Results
A simulation delivers a large amount
of results.
The most important are:
- Stream report (material and heat
balance), including flowsheet
convergence report.
- Unit report, including material and
heat balance, as well as unit
convergence report.
- Rating performances of units.
- Tables and graphs of physical
properties.
 ARCHITECTURE OF FLOWSHEETING
SOFTWARE
1. Computation strategy
The architecture of a flow sheeting
software is determined by the
strategy of computation. Three basic
approaches have been developed
over the years:
• Sequential-Modular.
• Equation-Oriented.
• Simultaneous-Modular.
 ARCHITECTURE OF FLOWSHEETING
SOFTWARE (cont…)
1. Sequential-Modular (SM):
 In Sequential-Modular (SM) architecture, the
computation takes place unit-by-unit following a
calculation sequence.
 A process with recycles must be decomposed in
one or several calculation sequences.
 incoming streams have to be known either as
inputs, or initialized as tear streams.
 The computation sequence of units involved in a
recycle defines a convergence loop.
 When tear streams are present, the final steady
state solution is obtained by iterative calculations.
ARCHITECTURE OF FLOWSHEETING
SOFTWARE (cont…)

Calculation sequence and tear streams

 ARCHITECTURE OF FLOWSHEETING
SOFTWARE (cont…)
 Sequential-Modular approach is
mostly used in steady state flow
sheeting.
 Some of the product which uses
these approach is:-
Aspen Plus, ChemCad, Hysys,
ProII, Prosim, and Winsim.
(Hysys)- dynamic simulators built on
this architecture.
 ARCHITECTURE OF FLOWSHEETING
SOFTWARE (cont…)
A simulation model is obtained by means of conservation
equations for mass, energy and momentum.
These lead finally to a system of non-linear algebraic
equations as:
f(u,x,d,p) = O
Where:
- u- connectivity variables formally classified in input and
output variables;
- x- internal (state) variables, as temperatures, pressures,
concentrations;
- d- variables defining the geometry, as volume, heat
exchange area, etc;
- p-variables defining physical properties, as specific enthalpies,
K-factors, etc.
 ARCHITECTURE OF FLOWSHEETING
SOFTWARE (cont…)
The SM architecture was the first used in flow sheeting, but still
dominates the technology of steady state simulation.
Advantage Disadvantage
Modular development of Need for topological analysis
capabilities. and systematic initialization of
 Easy programming and tear streams.
maintenance.  Difficulty to treat more
Easy control of convergence, complex computation sequences,
both at the units and flow as nested loops or simultaneous
sheet level. flow sheet and design specification
loops.
 Difficulty to treat specifications
regarding internal unit (block)
variables.
 Rigid direction of computation,
normally 'outputs from inputs'.
 Not well suited for dynamic
simulation of systems with recycles.
 ARCHITECTURE OF FLOWSHEETING
SOFTWARE (cont…)
Equation-Oriented (EO)
approach all the modeling equations are
assembled in a large sparse system producing Non-
linear Algebraic Equations (NAE) in steady state
simulation, and stiff Differential Algebraic Equations
(DAE) in dynamic simulation.
Thus, the solution is obtained by solving
simultaneously all the modeling equations.
 ARCHITECTURE OF FLOWSHEETING
SOFTWARE (cont…)
 In Equation-Oriented (EO) approach the software
architecture is close to a solver of equations.
 EO is more suited for dynamic simulation since this can
be modeled by a system of differential-algebraic equations
(DAE) of the form:
dx/dt = f (u,x,d,p)
 The steady state solution is obtained by setting the
derivatives to zero.
 The overall DAE system is sparse and stiff, its size varying
between 10^3 and 10^5 equations.
 In Aspen Dynamics, the problem definition starts at
steady state in Aspen Plus in an SM environment.
Adding accumulation terms to the equations of units
generates the DAE system.
 ARCHITECTURE OF FLOWSHEETING
SOFTWARE (cont…)
Advantages Disadvantage
 Flexible environment for More programming
specifications, which may effort. Need of
be inputs, outputs, or substantial computing
internal unit (block) resources, but this is
variables. less and less a
 Better treatment of problem.
recycles, and no need for  Difficulties in
tear streams. handling large DAE
systems.
 Note that an object
Difficult convergence
oriented modeling
follow-up and
approach is well suited
debugging.
for the EO architecture.
 ARCHITECTURE OF FLOWSHEETING
SOFTWARE (cont…)
Simultaneous-Modular
 Approach the solution strategy is a combination of
Sequential-Modular and Equation-Oriented approaches.
 Rigorous models are used at units' level, which are solved
sequentially, while linear models are used at flow sheet level,
solved globally.
 The linear models are updated based on results obtained with
rigorous models.
 It may be concluded that Sequential-Modular approach keeps a
dominant position in steady state simulation.
 The Equation-Oriented approach has proved its potential in
dynamic simulation, and real time optimization.

The solution for the future generations of flow sheeting

software seems to be a fusion of these strategies.
ARCHITECTURE OF FLOWSHEETING
SOFTWARE (cont…)

General layout of unit operation model

 ARCHITECTURE OF FLOWSHEETING SOFTWARE
(cont…)
• In an EO simulator the algorithmic treatment includes not only the
mathematical solution, but also problem debugging,
compilation/linking, as well as correction and addition of equations.

Software architecture of an Equation-Oriented simulator

 ARCHITECTURE OF FLOWSHEETING
SOFTWARE (cont…)
INTEGRATION OF SIMULATION TOOLS
The applications of process simulation are shared in
two categories, design and operation. These are largely
interdependent, but distinctive activities may be
identified inside each one.
Computer Aided Design
- the key activity is Conceptual Design that includes
Process Synthesis (development of the process flowsheet
diagram) and Process Integration (optimal valorization
of material and energetic resources).
 Computer Aided Operation
- real time monitoring of material and energy balance.
 Aspen Technology
The integrated system includes both all-
purpose flow sheeting system, and
specialized packages.
 Aspen Technology (cont…)
Aspen Technology Hyprotech

1. Aspen Plus: steady state simulation environment with 1. Hysys.Concept: conceptual design package for
comprehensive database and thermodynamic modeling; design and retrofit applications, with two components:
feasibility studies of new designs, analysis of complex plants DISTIL: distillation column sequences, HX: heat
with recycles, optimization. integration projects by Pinch analysis.
2. Aspen Dynamics: dynamic flow sheeting interfaced with 2. Hysys.Process: steady state flowsheeting for
Aspen Plus. optimal new designs and modeling of existing plants,
evaluate retrofits and improve the process.
3. Aspen Custom Modeller: modeling environment for 3. Hysys.Plant: steady state and dynamic simulation
user add-on units and programming in dynamic simulation. to evaluate designs of existing plants, and analyse
safety and control problems.
4. Aspen Pinch: Pinch analysis, optimal design of heat 4. Hysys.Operator Training: start-up, shutdown or
exchanger networks. emergency conditions, consisting of an instructor
station with DCS interface, and combined with
Hysys.Plant as calculation engine.
5. Aspen Split: synthesis and design of non-ideal 5. Hysys.RTO+: real-time multivariable optimisation;
separation systems. on-line models may be used off-
line to aid maintenance, scheduling and operations
decision-making.
6. Polymer Plus: simulation of polymerization processes. 6. Hysys.Refinery: rigorously modelling of complete
refining processes, integrating crude oil database and a
set of rigorous refinery reactor models.
7. Aspen Properties: physical property system including
regression capabilities and estimation methods. 7. Hysys.Ammonia: full plant modelling and
optimisation of ammonia plants.
8. Aspen OLI: simulation of aqueous electrolyte systems.
 Aspen Technology (cont…)
Simulation Sciences
Process Engineering: tools for process engineering design and operational
analysis.
 Pro/II” general-purpose process flowsheeting and optimisation.
 Hextran: Pinch analysis and design of heat-transfer equipment.
 Datacon: plant gross error detection and data reconciliation.
 Inplant: multiphase, fluid flow simulation for plant piping networks.
 Visual Flow: design and modelling of safety systems and pressure
relief networks.
Upstream Optimization: decision-support tools designed for oil and gas
production.
 Pipephase: multiphase fluid flow simulator for pipelines and networks.
 Tacite: multiphase simulator for complex transient flow phenomena.
 Netopt: optimization of oil and gas production operations.
On-line Performance: Advanced Process Control (APC) and on-line optimisation.
 ROMeo” on-line plant modelling and optimisation, off-line analysis tool.
 Connoisseur: APC multivariable controls several via the plant's DCS.
 Aspen Technology (cont…)
SELECTION OF A SIMULATION
SOFTWARE
The selection of a simulation system is a
strategic decision for an organization. The
evaluation procedure takes the form of
questionnaire, as given hereafter.
Cont…
 Summery
• Process Simulation is a key activity in Process Engineering
covering the whole life cycle of a process, from Research &
Development to Conceptual Design and Plant Operation.
• Flow sheeting is a systemic description of material and energy
streams in a process plant by means of computer simulation with
the scope of designing the plant or understanding its operation.
• Steady state flow sheeting is an everyday tool of the chemical
engineer.
• The generalization of the dynamic simulation in the design practice
is the next challenge.
• Plant Simulation Model combine both steady state and dynamic
simulation.
• Flow sheeting is still dominated by the Sequential-Modular
architecture.
• A limited number of systems can offer both steady state and
dynamic flow sheeting simulators.