CCB 3024

PROCESS PLANT DESIGN

Modeling Simulation and Optimization
Dr. Rajashekhar Pendyala
Chemical Engineering Department
University Teknologi PETRONAS

Dr. Rajashekhar Pendyala

 Objectives
• Understand modeling, simulation and optimization

Dr. Rajashekhar Pendyala

 MODELLING
Vs
SIMULATION
Vs
OPTIMIZATION

Dr. Rajashekhar Pendyala

 MODELLING
• We can represent any system’s physical reality
(criteria/behaviour/performance) in
mathematical equation & algorithm i.e.
mathematical model
– Physical situation
• biology, physics, chemistry etc
– Conservation principles
• mass balances, energy balance (1st law), momentum
balance, mole balance on each element
– Consecutive relations
• laws of science – Raoult’s Law, Antoine’s equation, 2nd law
etc
• engineering correlations - Nusselt number etc
• definitions – efficiency, reaction conversion etc
Dr. Rajashekhar Pendyala
 MODELLING Understanding of Physical criteria/ biology,
behaviour/performance physics,
chemistry etc
Selection of
dependent variables
laws of mass balances, energy
science, balance (1st law),
engineering Application of
momentum balance,
correlations, Conservation principles
mole balance on each
definitions element
No
Development of basic model
equations

Conservation No Yes
Enough Mathematical
principles fully
Equations? model
exploited?

Yes

Constitutive
relation
Dr. Rajashekhar Pendyala
 Example
Physical performance Cost of Production of Product A

Variables raw material & catalyst-price and amount, T,

conversion

How to relate between Capital cost, Operating Cost

Production Cost and Capital cost → Equipment size → amount,
Variables? conversion: mass balances, thermodynamics,
constitutive
Operating cost → utilities → amount, conversion:
mass & energy balances, thermodynamics,
Equations sufficient to constitutive
relate between
Production Cost and
Variables?

Model Validation Model – validated via simulations to compare and

verify with actual behaviour & error analysis

Dr. Rajashekhar Pendyala

 MODELLING SOFTWARES
❑ Spreadsheets (e.g. Lotus 1-2-3, Quattro Pro, MS Excel)
▪ easy to use (no programming language skills required)
▪ user-friendly
1 interface and graphing facilities
▪ arithmetic expressions can be solved, even when iterative
techniques are required
▪ can interface with procedural language, e.g. Visual Basic
❑ Mathematical packages
▪ numerical mathematics (e.g. MATLAB)
▪ symbolic mathematics (e.g. Maple, Mathematica)
▪ differential equation solvers (e.g. Colnew, ODEpack)
▪ optimization environments (e.g. GAMS)

Dr. Rajashekhar Pendyala

 SIMULATION
• = (a series of) calculations
• specify inputs to model/calculation → outputs
based on the inputs
Inputs x= 8

System
f(x) = x2
Model

Outputs 64
Dr. Rajashekhar Pendyala
 SIMULATION OF CHEMICAL PROCESS

Mass balance calculations

▪ little data required
▪ synthesis decision made

Mass and energy balance

calculations
▪ additional variables specified
▪ process and unit operation
design
▪ non-steady state calculations
used to develop control system

Dr. Rajashekhar Pendyala

 SIMULATION OF CHEMICAL PROCESS

Column height, Equipment sizing

diameter, number ▪ further specifications required
1 of stages, feed
stage; Heat ▪ simulation software often
exchanger areas contains
and duties. ▪ equipment cost databases

TC TC
Process control
▪ structure and parameters of
control system must be specified
Profitability analysis
▪ net present value, discounted cash flow, etc. can be calculated
using built-in functions or built-in spreadsheet facilities

Dr. Rajashekhar Pendyala

 SIMULATION OF CHEMICAL PROCESS
❑ unit operation models are usually evaluated
one at a time, with information passed from
1 one unit to the next
▪ the direction of information flow is usually the
Feed same as that of material flow

Mixer

Reactor
Flash

Column

Recycle

Dr. Rajashekhar Pendyala

 Computer aided flowsheeting

• Full simulation programs, which require

powerful computing facilities
– capable of carrying out rigorous simultaneous
mass and energy balances, and preliminary
equipment design: producing accurate and
detailed flow-sheets
• Simple material balance programs requiring
only a relatively small core size

Dr. Rajashekhar Pendyala

 SIMULATION SOFTWARES
❑ Process simulators (e.g. iCON, AspenPlus, HYSYS, Pro/II,
ChemCad)
▪ mass and
1 energy balances
▪ calculation of thermal, physical and chemical properties
▪ equipment sizing and costing
❑ Specialized packages
▪ batch process modeling and simulation
▪ heat exchanger network design and optimization
▪ conceptual design of distillation processes
▪ etc.

Dr. Rajashekhar Pendyala

 Optimization

1
Recovery of heat from a
waste steam involves a
trade-off between
reduced energy cost and
increased capital cost of
heat exchanger

Cost trade-offs

Dr. Rajashekhar Pendyala

 Optimization
Objective functions can exhibit complex behavior

Discontinuous function Multimodal function

Dr. Rajashekhar Pendyala

 Thanks
Dr. Rajashekhar Pendyala
 References

1. Smith, R. Chemical Process: Design and Integration. Wiley, 2005.

2. Sinnott R. K. Chemical Engineering Design, Coulson & Richardson’s Chemical
Engineering Volume 6. 4th Ed. Oxford, UK: Elsevier, 2006.
3. Peters M. S. and Timmerhaus K. D. Plant Design and Economics for Chemical
Engineers. 5th Ed. New York: McGraw-Hill, 2003.

Dr. Rajashekhar Pendyala

 • © 2018 INSTITUTE OF TECHNOLOGY PETRONAS SDN BHD
• All rights reserved. No part of this document may be reproduced, stored in a retrieval system or transmitted in any form or by any means
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Dr. Rajashekhar Pendyala