Welcome to CN4122/E

Process Synthesis and Simulation

IA Karimi (E5 02-12, 6516-6359, cheiak@nus.edu.sg)

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 Reminder on Copyrights
• All materials (lecture notes and/or handouts) distributed in this
module and their contents are copyright materials. All rights
are expressly reserved by the rights holders.

• These are solely for your personal use in advancing your

education, training, and research.

• You SHALL NOT transmit, distribute, or exploit the materials

and their contents commercially or otherwise, except with an
express written permission from the rights holder.

• You may not store the materials in any website or any other
form of electronic retrieval system.
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 Introduction & Organization
• Having learnt the basics of ChE, it is time to solve some real-
life problems.
This is the goal of Final Year Design Project (CN4123R)
CN4122 prepares you for CN4123R.
• Practical, hands-on module, useful far beyond graduation.
Absolutely critical for anybody who wants to remain a hard-core ChE.
You will learn methods and commercial tools that are routinely used
in designing and operating chemical plants.
• CN4122 + CN4123R show the importance of computer-aided
tools in ChE.
• We will discuss module learning outcomes later.
• PLEASE READ fully the module organization hand-out.
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 Evaluation
• Hands-on Computer Sessions 17%
These marks will be based on attendance, exercise completion, term-
end viva, independence, work quality, and self-completion.
The viva during the last two weeks of classes. You must attend the
viva, as no replacement will be given.
Please SAVE all your tutorial work on One Drive or Google Drive.
You will NOT submit that, but must show during the term-end viva.
• Class Assignment 18%
• Class attendance & participation 5%
• Mechanical Design Project (Prof Suraj) 25%
Please wait for the details on team formation from Prof Suraj.
• Final Exam (Group Project for Home, all topics)35%
This will have negative marking. (Casuality of Covid-19)
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 Module Organization
• Tutors & Helpers: Please see module hand-out.
• Please check E-mail + LumiNUS regularly. Keep your mailbox
functional. Post your questions/comments/feedback on the
discussion forum or via e-mail.
• Get ready to ask & answer questions during class discussions.
Dates (Venue) Lecturer (Topics)
Aug 10 to Oct 5 (8 Lectures) Karimi (Overview, Learning Objectives, Process synthesis &
simulation, Hysys demonstration, Hysys modules, Process design)
Oct 12 to Nov 9 (5 Lectures) Suraj (Mechanical design, Cost estimation & economic analysis)

Weeks of Sep 7 to Nov 8

Tutors (Process synthesis & simulation exercises)
(9 Hysys tutorial sessions)
Weeks of Nov 1 and 8 Viva sessions on the tutorial work
No classes during the recess week of Sep 20.

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 Recommended References
• Chemical Engineering Design
R Sinnott and G Towler, 5th Edition, Oxford, Butterworth-Heinemann, 2013.
• Analysis, Synthesis, and Design of Chemical Processes
R Turton, RC Bailie, WB Whiting, JA Shaeiwitz, D Bhattacharya, 4th Edition,
Prentice Hall, 2012.
• Product & Process Design Principles: Synthesis, Design, and Evaluation
WD Seider, JD Seader, DR Lewin, S Widadgo, Edition 3, John Wiley, 2010.
• Help in Aspen Hysys.
• Notes are no substitutes for texts. Please suggest improvements. Please
read assigned chapters and study relevant examples.
• Access Hysys in E1-04-09, E2 03-06, E5 03-24, E5 03-37, or your laptop.
Within NUS or You MUST connect to NUS VPN.
We have 450 Hysys licenses.
• We will soon send you the instructions to install Hysys on your laptops.

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 Prerequisite Modules
• Required skills and learning from several modules
CN2116 Chemical Kinetics and Reactor Design
CN2121 Chemical Engineering Thermodynamics
CN3132 Separation Processes (Any concurrent?)
CN3124 Fluid-Solid Systems
• Knowledge from several other modules
CN2122 Fluid Mechanics
CN3421 Process Modeling & Numerical Computing
CN3122 Mass Transfer Operations

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 Please Review Essential Concepts
• Recall, review, and fully understand the following terms, concepts,
or principles from earlier ChBE modules (especially CN3132)
Phase rule, Gibbs-Duhem Theorem, phase equilibrium, degrees of freedom,
boiling point, bubble point, dew point, saturated liquid, saturated vapor, vapor
pressure, flash, equilibrium stage, ideal solution, ideal gas, equation of state,
activity model, polar, non-polar, centrifugal pump, NPSH, compressor, turbine,
power, efficiency, heat exchanger, exchanger duty, shell & tube exchanger, tube
passes, shell passes, pressure drop, temperature approach, temperature cross,
log-mean temperature difference (LMTD), FT correction factor, stoichiometric
coefficient, activation energy, Arrhenius equation, rate of reaction, rate
constant, pre-exponential constant, order of reaction, reaction kinetics, reaction
equilibrium, equilibrium-controlled reaction, rate-controlled reaction, reversible
reaction, irreversible reaction, reaction conversion, distillation, absorption,
stripping, reboiler, condenser (partial and total), reflux ratio, effect of pressure
and temperature on separation processes, purity, recovery, isothermal, adiabatic,
etc.

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 What Do Chemical Engineers Do?
• Describe in one simple statement that a layman can understand.
What does a Chemical Engineer do?

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 You will do CN4123R/E: Design Project
• When did you receive a statement for your design project?
• Project 2022: Design an oleochemical refining facility to
produce soybean oil from soybean oilseeds and oilnuts. The
plant has five sections.
Section 1: Refined crude oil extraction
 Separate, extract, bleach, and deodorize crude oil from crushed seeds.
Section 2: Hydrogenation
 Unsaturated triglycerides are hydrogenated to produce margarine.
Section 3: Fat splitting
 Crude fatty acids and crude glycerine are separated via vacuum distillation.
Section 4: Fractional distillation
 Crude fatty acids are distilled to produce distilled fatty acids.
Section 5: Glycerolysis & Saponification
 Remaining fats are trans-esterified to produce custom fats and soaps.

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 Design Project
• Why would your company want to produce soybean oil?
…
…
• What answer/s would it want from you?
…
…
• What will you do to get that answer/s?
…
…
• What knowledge, methods, tools, resources will you use?
…
…

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 Module Learning Outcomes
• Describe data, steps, and considerations for process simulation.
• Identify process operations to achieve a given design objective.
• Sequence the operations logically and optimally to develop
feasible block flow diagrams (BFDs).
• Select appropriate equipment for each operation to construct
process flow diagrams (PFDs) and process flowsheets.
• Simulate steady-state continuous processes using a commercial
process simulator.
• Describe the steps and considerations in process design.
• Perform mechanical design of key process equipment.
• Estimate the capital and operating costs, and assess the
profitability of chemical processes.

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 Intangible Learning Outcomes
• Confidence – Refresh, learn, rationalize, and apply/practice
Previous principles, concepts, knowledge, methods, and skills
New state-of-the-art commercial tool such as Aspen Hysys
New rules of thumbs, heuristics, and procedures
• Problem-solving approach – Logical, step-wise, systematic
Tutorial exercises ask what, why, how, when, etc.
• Self-learning – Seek information and knowledge (internet,
books, software, etc.)
• Self-check – Debug your efforts (Where did you go wrong?)
• Self-reliance – Understand, analyze, judge, justify, & select
Look to self (not professors) for right/wrong.

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 Process Simulation – Learning Outcomes
• Define chemical process simulation with an example.

• List the data and steps for and outputs from process simulation.

• Understand the role of computers in process simulation.

• Define process simulators & list their uses.

• List some commercial process simulators.

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 What is Process Simulation?
Mimic/predict the state/performance of a chemical process on a computer.
(Steady or unsteady state)

Compute internal process streams

Given (Find F, P, T, x, y, f, H, H, µ, k, ρ, ...)
Process Compute
Input Process
Streams Output
(P, T, F, x, …) Streams

Structure, Units, Design Data, & Operating Conditions

(Stages, area, efficiency, power, conversion, etc.)
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 Input, Output, & Internal Streams

Process Process
Inputs Outputs

Internal Streams

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 Consider Mixing Two Flow Streams A & B
• Let stream C = Mixture of A & B.
Stream A: 100% pure water, 100 kg/s, 1 atm, 95 C
Stream B: 50:50 wt% water-ethanol, 150 kg/s, 1 atm, 83 C
• Pictorial depiction of process:
BFD shows operations, and PFD shows physical equipment.

A A (100 kg/s, 1 atm, 95 C)

C C
Mixing
B B (50:50, 150 kg/s, 1 atm, 83 C)

Block (Operation) Flow Diagram Process (Equipment) Flow Diagram

(BFD) (PFD or Flowsheet)

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 Process Information / Data
• What do we know? (Known variables)
Two steady continuous-flow A & B (Process inputs)
 Pressure (P), Temperature (T), Composition (x), Total flow (F)

• What do we NOT know? (Unknown variables)

Phase fractions (f) of A & B: wt% vapor/liquid?
Internal (None here) and C (Process output): P? F? x? T? f?
Physical properties of A, B, & C
 Boiling points, latent heats, enthalpies, viscosities, densities, thermal
conductivities, …

• How can we compute the unknowns?

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 Flow & Composition of C?
• Total mass flow: Procedure?
Assumption 1?
Assumption 2?

• Total mole flow: Procedure?

Assumption 3?

• Stream composition: Procedure?

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 Pressure (POUT) of C?
• A & B steady at 1 atm. Assumption 4: No change in elevation.
• What factors affect POUT?
Factor 1?
Factor 2?
• What procedure can you use to get POUT?
What data do you need? Simplify your task.
Assumption 5?

• Is POUT = 1 atm EXACTLY possible? Why?

• Is POUT > 1 atm possible? Why?
• Is POUT < 1 atm possible? Why?
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 States (V/L/VL) & Enthalpies (H)
• A = Water @1 atm, 95 C: Is it liquid (L), vapor (V), 2-phase (VL)?

• B = 50:50 Water:Ethanol @1 atm, 83 C: L/V/VL?

Procedure? What will you compute?
What data will you need?
How/where will you get the data?

• How to get enthalpy (H) of B?

For a VL mixture, what data/information will you need?
Data/Assumption 6?

• How to get vapor fraction (f) of B?

Assumption 7?

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 Other Unknowns?
• f and T for C at POUT?
Procedure?
Assumption 8?

• Viscosities of A, B, and C?
• Thermal conductivities of A, B, and C?
• Latent heats of A, B, and C?
• What do you need for all of the above?
Correlations / methods for thermophysical properties
Mixing rules

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 What Did We Do?
• Given partial information: Fully specified inputs
• Assumptions: Steady state, prefect mixing, VLE, …
• Equipment parameters: diameters, elevations, …
• Used models, methods, laws, data, and correlations to compute
the unknown information in the process.
Laws: MB, EB, fluid flow, …
Models, methods, correlations: PVT, VLE, enthalpy, heat capacity,
viscosity, density, .... (Fluid Package or FP in Aspen Hysys)
Reaction (if any): Conversion, equilibrium, rate expressions, ...
(Reaction Model or RM in Aspen Hysys)
• This is chemical process simulation (steady state mixing)!!
• Manual simulation: Time-consuming, error-prone, inaccurate
Why not use computers? (Birth of a process simulator)
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 Process Simulator
A multi-purpose software tool that provides
an interactive & integrated environment for tasks such as
simulation (steady/dynamic), sizing, costing, optimization,
control, on-line analysis, improvement, etc.

• Easy to use and learn with a nice GUI

• No programming: In-built property packages save time and

effort.

• Huge gains in time, rigor, and accuracy vs. manual procedure

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 Common Process Simulators
• Aspen-Plus (Aspentech Inc., Cambridge, MA, USA)
Most widely used and versatile in range and application
• Aspen-Hysys (Hyprotech Inc., Calgary → Aspentech Inc.)
• Unisim (Hyprotech Inc., Calgary → Aspentech Inc. →
Honeywell Inc.)
• Pro/II (Simulation Sciences Inc., CA)
• ProMax (Bryan Research & Engineering Inc, Bryan, TX)
Processes involving amines and sour streams
• SimCentral (Schneider Electric, France)
• ProSimPlus (Prosim Inc., Labege, France)
• gPROMS (PSE Ltd, London)
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