CHE317 – Process Modelling and Simulation (3 Units: LH 45)

Introduction. Types of modelling techniques. Mathematical techniques in model development. Development of

physical and mathematical models. Development of programmes and simulation of models. Introduction to process
simulation using the HYSYS software, MATLAB and EXCEL or any other process simulation software.

Course Outline

1. Introduction
2. Type of Modeling Techniques
3. Mathematical Techniques in Model Development
4. Development of Physical and Mathematical Models
5. Development of Programmes and Simulation of Models
6. Introduction of Process Simulation Using Software Packages (Hysys, Matlab, Excel and Aspen Plus)
CHAPTER 1

INTRODUCTION
CHAPTER 2

TYPE OF MODELING TECHNIQUES

CHAPTER 3

MATHEMATICAL TECHNIQUES IN MODEL DEVELOPMENT

CHAPTER 4

DEVELOPMENT OF PHYSICAL AND MATHEMATICAL MODELS

CHAPTER 5

DEVELOPMENT OF PROGRAMMES AND SIMULATION OF MODELS

CHAPTER 6

INTRODUCTION OF PROCESS SIMULATION USING SOFTWARE PACKAGES (HYSYS, MATLAB, EXCEL

AND ASPEN PLUS)

INTRODUCTION
Defining the component of Process Modelling and Simulation.

PROCESS
Step-by-step algorithm of solving a problem

MODELLING
Mathematical representation of worlds problem

SIMULATION
Numerical solutions to a model

CHEMICAL ENGINEERING PROCESS

 Figure 1 Flowsheet to Produce Nitric Acid

Figure 2 Flowsheet to Produce Nitric Acid showing Material Balance

SOLUTIONS TO FLOWSHEE T

MANUALLY
One Unit at a time

For theoretical teaching and understanding

Tedious

SOFTWARE APPS
One Unit solution

All Units solution

Aspen Plus, Hysys, Pro II,

ASPEN PLUS

Figure 3 Aspen Plus website is www.aspentech.com

 Figure 4 Main Flowsheet

 Menu (Red)

 Ribbon Menu (Yellow)

 Explorer (Blue)

 Main View (Green)

 Model Palette (Purple)

USING ASPEN PLUS

1. Download or Purchase Aspen Plus
a. Install Aspen Plus
2. Get a PC with Aspen Plus
EXAMPLE 1
2000 kg of a 5% slurry of calcium hydroxide in water is to be prepared by diluting a 20% slurry. Calculate the
quantities required. The percentages are by weight.

Solve, Manually and Using Aspen Plus

MANUALLY

Figure 5 Block diagram aid in manual calculation

𝑀𝑎𝑡𝑒𝑟𝑖𝑎𝑙 𝐼𝑛 = 𝑀𝑎𝑡𝑒𝑟𝑖𝑎𝑙 𝑂𝑢𝑡

𝐹 + 𝑊 = 2000

𝐹𝑥 + 𝑊𝑥 = 2000𝑥

𝐹𝑦 + 𝑊𝑦 = 2000𝑦

𝐹(0.2) + 𝑊(0) = 2000(.05)

𝐹(0.8) + 𝑊(1) = 2000(0.95)

F = 500 kg

W = 1500 kg

ASPEN PLUS SOLUTION

 Figure 6 Final Solution in Aspen

Steps

Launch Aspen Plus

Product Tour

Close the window

Welcome and Launching Screen
Create New Simulation

Tap/Click New
Select a template

• Select Installed Templates

• Select Chemicals with Metric Units
• Tap Create button
Enter Chemical Components

• Enter into Component ID column

o CAOH, the Press Enter (key)
o H2O, then press Enter (key)
• Select Next tool button
Go to Simulation

• Select Go to Simulation environment

• Tap OK
Main Flowsheet (Empty)
Main Flowsheet with Mixer

 Click Mixers/Splitters tab in Model Palette

 Drag a Mixer to the Screen

 Click MATERIAL to Add Streams

 Red arrows (In and Out)

Mixer add streams

 Add MATERIAL line

 Click MATERIAL

 Draw line from red arrows.

 End Drawing by clicking on Cancel Insert mode

Mixer with streams

 Rename Streams

 Click Cancel Insert mode

 Double click on Number label then type

 Click Next
Streams Input
CONCCAOH STREAM INPUT

 Temperature= 25 C

 Pressure= 1 bar

 Total Flow basis= Mass

 Total flow rate= 1 kg/hr

 Composition= Mass-Frac

 CAOH = 0.2

 H2O = 0.8

Click Next
WATER STREAM INPUT

 Temperature= 25 C

 Pressure= 1 bar

 Total Flow basis= Mass

 Total flow rate= 1 kg/hr

 Composition= Mass-Frac

 CAOH = 0

 H2O = 1.0

 Click Next
Input Summary

Tap OK
Control Panel
STREAM RESULTS

 For dilute Ca(OH)2

 Mass Flow= 2 kg/hr

 Composition

 Ca(OH)2= 0.1

 H2O= 0.9

 This solution is OK if the input we put was correct.

Calculator option
Create calculator C1

Click OK
Create variables

 FEED

 WATER

 PROD
Create FEED Variable
FEED Properties
Create WATER variable and set properties
Create PROD variable and set properties
CODE for simulation

 Click Next

 𝐹(0.2) + 𝑊(0) = 2000(.05)

 𝐹(0.8) + 𝑊(1) = 2000(0.95)

 𝐹(0.2) = 2000(.05)

 𝑊 = 2000(0.95) − 𝐹(0.8)
Input Status
RESULTS

 Save file
Assignment 6.1

Model and simulate the diagram below in Aspen Plus.

Steam is available at 25 psig (274 kN/m2 abs), dry saturated.

The rise in cooling water temperature is limited to 30ŽC.

Column operates at 1 bar.

Workout 6.1

Model and simulate in Aspen Plus using separators and columns.

Steam is available at 25 psig (274 kN/m2 abs), dry saturated.

The rise in cooling water temperature is limited to 30 oC.

Column operates at 1 bar.

Workout 6.2

Model and simulate in Aspen Plus using various reactors.

A reactor produces n-butyraldehye from synthesis gas (CO/H2 mixture) and propylene in the molar ratio 2:1. If the
reactor operates at 130 oC and 350 bar, using cobalt carbonyl as catalyst. Carryout the energy balance and
determine.

Feed specifications

• Propylene feed: 93 per cent propylene, balance propane.

• Synthesis gas: H2 48.6%; CO 49.5%; CH4 0.4%; N2 1.5%.
Utilities

• Dry saturated steam at 35 bar.

• Cooling water at 20oC.
Reactions

• CH3.CH:CH2 + H2 → CH3.CH2.CH3
• CH3.CH:CH2 + H2 + CO → CH3.CH2.CH2.CHO
• Reaction two uses 80% of the C3H6 in feed.

Solution
Example 6.2

In the production of Acetic-anhydride two reactors were used. Acetone (1035K, 1.6 atm, 7850 kg/h) convert to
Ketene and Methane in a plug flow reactor (operates adiabatically, length 3m, diameter 1m) and the outlets stream
compressed at 3bar was further separated in a rectifier (18 stages, feed bottom stage, bottom=6250kg/h) operating
at 2bar to remove excess acetone at the bottom, the rectifier partial condenser operates at -130oC. It is followed
by a distillation column (12 stages, feed stage 6, reflux=3, Distillate=150kg/h) to separate ketene from methane. The
ketene (25oC, 1 bar) was feed into the second CSTR reactor (50oC, 0.2 bar, volume 20m3) where acetic acid (25oC, 1
bar) reacts with Ketene to form the desired product.

If the acetic acid was made from the reaction (1 bar, 100 oC) between ethylene and air and the reactor product
separated by scrubbing acetic acid with water.

Reactions
CH3COCH3 →CH2CO + CH4 E = 284521.7 J/mol; ko = 8.1973x1014 .
CH2CO + CH3COOH → (CH3CO)2O
C2H4 + O2 → CH3COOH
Trust in the LORD with all thine heart; and lean not unto thine own understanding. In all thy ways acknowledge him,
and he shall direct thy paths. - Proverbs 3:5-6 KJV

CHE317 – PROCESS MODELLING AND SIMULATION (3 UNITS)

Friday 12, March 2021

Test 2

The process description.

An ammoxidation catalytic reactor (A) at 450oC, 3 bar and residence time 4s converts a feed streams
composition (molar percent) of propylene 7, ammonia 8; steam 20 and air 65 to the following products
Acrylonitrile, Acetonitrile; Carbon dioxide; Hydrogen cyanide; Acrolein; Unreacted propylene and
ammonia. The reactor exit gas is air-cooled to 200oC and passed to a quench scrubber column (B) where
all the unreacted ammonia are removed using a mixture of ammonia sulphate 30wt% and sulphuric acid
1wt% and the exit gas reduced to 90oC. The exit gas product from the quench scrubber (B) is passed to an
absorption column (C) and acrylonitrile is absorbed in water. The unabsorbed gas was vented to the
atmosphere this includes carbon-dioxide, unreacted propylene, oxygen, and nitrogen.

The scrubber solution enters a stripping column (D), and the water is separated at the bottom from the
other components and 60%wt recycled back to the absorber (C) and the remaining bled off. The overhead
product enters a total condensed, and the aqueous lower layer returned to the stripping column (D) as
reflux. The upper layer which contains, in addition to acrylonitrile, hydrogen cyanide, acrolein, and
acetonitrile, passes to a second reactor (E) where all the acrolein reacts with hydrogen cyanide and form
acrolein-cyanohydrin (CH2CHCH(OH)CN. The reactor (E) product was fed to a cyanohydrin separation
column (F) and the acrolein-cyanohydrin separated as the bottom product and returned to the
ammoxidation reactor (A). The top product from (F) is fed to a hydro-extractive distillation column (G) on
stage 6 of the 12 stages. The water entered stage 2, and the acetonitrile is discharged as the bottom
product. The overhead product consists of the acrylonitrile-water azeotrope.

Hint: For the ammoxidation reactor all feed streams are separated and one product stream.

Questions

Q1
i. Create an Aspen Plus V11 file.
ii. Enter the chemical components for the process described above.
iii. Develop a model for the ammoxidation reactor (A) using RGibbs and run the simulation,
if the total feed flow rate is 100 kmol/hr.
iv. Save the simulation file as [Your Matric No]_CHE317_Test2_RGibbs.apwz.
v. Tabulate on paper the mole and mole fraction of the components in the product stream
and the energy requirement of the reactor.
Q2
i. Create a new Aspen Plus V11 file.
ii. Enter the chemical components for the process described above.
iii. Develop the Simulation flowsheet for the process described above.
iv. Save the simulation file as [Your Matric No.]_CHE317_Test2_All.apwz.
Trust in the LORD with all thine heart; and lean not unto thine own understanding. In all thy ways acknowledge him,
and he shall direct thy paths. - Proverbs 3:5-6 KJV

CHE317 – PROCESS MODELLING AND SIMULATION (3 UNITS)

Tuesday 23, March 2021

Test 2 Make Up

The process
750 tonne/hr of Liquid benzene (which must contain less than 30 ppm by weight of water) is fed
into a reactor system consisting of two continuous stirred tanks operating in series at 2.4 bar.
Gaseous chlorine is fed in parallel to both tanks. Cooling is required to maintain the operating
temperature at 328 K. The hydrogen chloride gas leaving the reactors is first cooled to condense
most of the organic impurities. It then passes to an activated carbon adsorber where the final
traces of impurity are removed before it leaves the plant for use elsewhere. The crude liquid
chlorobenzenes stream leaving the second reactor is washed with water and caustic soda
solution to remove all dissolved hydrogen chloride. The product recovery system consists of two
distillation columns in series. In the first column (the “benzene column”) unreacted benzene is
recovered as top product and recycled. In the second column (the “chlorobenzene column”) the
mono- and dichlorobenzenes are separated. The recovered benzene from the first column is
mixed with the raw benzene feed and this combined stream is fed to a distillation column (the
“drying column”) where water is removed as overhead. The benzene stream from the bottom of
the drying column is fed to the reaction system.

Reaction

C6H6 + Cl2 → C6H5Cl + HCl 75% conversion of C6H6

C6H5Cl + Cl2 → C6H4Cl2 + HCl 95% conversion of C6H5Cl

Questions

Q1
i. Create an Aspen Plus V11 file.
ii. Carryout simulation on the two reactors using RStoic
iii. Save the simulation file as [Your Matric No]_CHE317_Test2MU_RStoic.apwz.
 iv. Tabulate on paper the mole and mole fraction of the components in the product stream and
the energy requirement of the reactor.
Q2
i. Create a new Aspen Plus V11 file.
ii. Develop the Simulation flowsheet for the process described above.
iii. Save the simulation file as [Your Matric No.]_CHE317_Test2MU_All.apwz.
Trust in the LORD with all thine heart; and lean not unto thine own understanding. In all thy ways acknowledge him,
and he shall direct thy paths. - Proverbs 3:5-6 KJV

CHE317 – PROCESS MODELLING AND SIMULATION (3 UNITS)

Date 2021

Examination Question

PART B
Process description for Question 4B and 5
In the production of vinyl chloride, ethylene stream was split into two and fed into two separate
reactors A and B and the conversion in reactors are 95% and 88% respectively. Direct chlorination
occur in A and oxyhydrochlorination in B. Pure chlorine entered reactor (A) operating at 120 oC
and 15 psig. Similarly, Air and hydrochloric acid were fed into reactor (B) at 305 oC and 58 psig
and the dichloroethane (DCE) formed with other components from both reactors combined and
enters a caustic soda quench scrubber (C) to remove excess chlorine and hydrochloric acid at the
bottom. The exit gas from the quench scrubber at 70 oC is passed to a distillation column (D) to
remove unreacted ethylene, oxygen and nitrogen at the top. The bottom product essentially
dichloroethane (DCE) was fed into a pyrolysis reactor (E) and cracked into vinyl chloride and
hydrochloric acid. The reactor (E) products are fed into a series of distillation columns. The first
column (F) removes unreacted dichloroethane (DCE) at the bottom and recycled to reactor (E).
The second column (G) separates vinyl chloride as product from hydrochloric acid, the
hydrochloric acid is returned to the oxyhydrochlorination reactor (B).
Reactions
Reactor A (RStoic): C2H4 + Cl2 → C2H4Cl2
Reactor B (RStoic): 2C2H4 + 4HCl + O2 → 2C2H4Cl2 + 2H2O
Reactor E (RGibbs): C2H4Cl2 → C2H3Cl + HCl

QUESTION 4B
i. Create a new Aspen Plus V11 file. (1/2 Marks)
ii. Enter the chemical components for the process described above. (1 Marks)
iii. Develop the Simulation flowsheet for the process described above. (3 Marks)
 iv. Save the simulation file as [Your Matric No.]_CHE317_Exam_All.apwz. (1/2 Marks)
v. Print the PDF report of your flow sheet save as [Your Matric
No.]_CHE317_Exam_All.pdf. (2 Marks)

QUESTION 5
i. Create an Aspen Plus V11 file. (1 Marks)
ii. Enter the chemical components for the process described above. (2 Marks)
iii. Carryout simulation on the reactor A using RStoic (6 Marks)
iv. Save the simulation file as [Your Matric No]_CHE317_Exam_RStoic.apwz. (2
Marks)
v. Export the simulation report to Notepad and Copy and save in Ms Word as [Your
Matric No.]_CHE317_RStoic. (3 Marks)