DEPARTMENT OF CHEMICAL ENGINEERING

AHMADU BELLO UNIVERSITY, ZARIA

CHEN 309:
COMPUTER APPLICATIONS FOR CHEMICAL ENGINEERS

LECTURE NOTES
INTRODUCTION TO Aspen HYSYS SIMULATION

Lecturer: Dr. S. M. Waziri

APRIL, 2014
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1.0 Learning Objectives
At the completion of this section, the student should be able to:
1. Understand the background and principles of simulation programs.
2. Access and be familiar with the simulation package Aspen HYSYS.
3. Set up simple simulations involving mass and energy balances.

1.1 What is Process Simulation

Process simulation can be defined as using a computer to solve a mathematical model (one or more
equations) which adequately and realistically represents a physical system such as one or more pieces of
equipment or a manufacturing plant.

Process simulation is a useful engineering tool for the design and/or prediction of performance of a
chemical process. To determine the outputs of a unit operation or chemical process we must know the
process inputs and understand the performance for each unit of equipment involved in the process (see
figure 1). The relationship between input and output can be described as

Output = 𝑓(Input, Unit Performance)

Input changes are the driving force for change. Unit performance defines the characteristics of fixed
equipment by which inputs are changed to outputs. To change process output, one must alter process
input and/or equipment performance. Conversely, the cause of a process output disturbance is a change
in process input, equipment disturbance or both.

Figure 1: Input/Output Diagram for Chemical Process

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1.2 Benefits of Process Simulation

 Economic desirability: For design purposes, it is cheaper to use simulation techniques

incorporating fundamental laboratory data in the mathematical model than to build numerous
different sized pilot plants.
 Convenience: It is convenient way to investigate the effects of system parameters and process
disturbances upon operation. It is usually a lot easier to develop alternative operating approaches
and evaluate these alternatives via a mathematical model than by experimental methods. In order
to verify the simulation results some experiments are usually performed, but only the really
critical ones are necessary.
 What-if Analysis: Simulations are a reasonable way of extrapolating performance and scaling up
processes. By incorporating fundamental mechanisms into process simulations, system
performance can be predicted in new and different operating regions.

There are many commercially available process simulation packages. Some of the major ones widely
used in the chemical process industries include, ASPEN PLUS, DYNA PLUS and ASPEN HYSYS
(Aspen Technology, Inc.) PRO/II (Simulation Sciences, Inc.), CHEMCAD (ChemStations, Inc.) and
SUPERPRO Designer (Intelligen, Inc.).

This course will focus on Aspen HYSYS. It is a computer-aided software which uses the underlying
physical relationships (e.g., material and energy balances, thermodynamic equilibrium, rate equations) to
predict process performance (e.g., stream properties, operating conditions) and equipment sizes.

Figure 2: User Interface of Aspen HYSYS V8.0

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1.2 The Structure of Process Simulator

As shown in Figure 3, the six main features of all process simulators are:

i) Component Database: This contains the constants required to calculate the physical properties
from the thermodynamic models.
ii) Thermodynamic Model Solver: A variety of options for vapor-liquid (VLE) and liquid-liquid
(LLE) equilibrium, enthalpy calculations, and other thermodynamic property estimations are
available.
iii) Flowsheet Builder : This part of the simulator keeps track of the flow of streams and equipment
in the process being simulated. Often this information can be both input and displayed
graphically.
iv) Unit Operation Block Solver: Computational blocks or modules are available that allow energy
and material balances and some design calculations to be performed for a wide variety of process
equipment.
v) Data Output Generator: This part of the program serves to customize the results of the
simulation in terms of an output report. Often, graphical displays of tower profiles, heating
curves, and a variety of other useful process data can be produced.
vi) Flowsheet Solver: This portion of the simulator controls the sequence of the calculations and the
overall convergence of the simulation.

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 Basic Computational Elements Sequence of Input Steps
In Process Simulator For a Simulation Problem

Component Select Chemical

1 Database
1
Component

Thermodynamic Select Thermodynamic

2 Model Solver Model 2

Flowsheet Input Topology of

3 Builder Flowsheet 3

Select Units and Select

Unit Operation 4
4 Feed Stream Properties
Block Solver

Data Output Select Equipment

5 Parameters 5
Generator

Select Output Control

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Options

6 Flowsheet Select Convergence

Solver Criteria and 7
Run Simulation

Figure 3: The structure of process simulation programs

The general sequence of events that a user must follow in order to set up a problem on a simulator is as
follows:

1. Select all of the chemical components that are required in the process from the component
database.

2. Select the thermodynamic models required for the simulation. These may be different for
different pieces of equipment. For example, to simulate correctly a liquid-liquid extractor, it is
necessary to use a thermodynamic model that can predict liquid-phase activity coefficients and
the existence of two liquid phases. However, for a pump in the same process, a less
sophisticated model could be used.

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NOTE: You absolutely must have confidence in the thermodynamics that you have chosen to
represent your chemicals and unit operations. This is your responsibility, not that of the software
simulation package. If you relinquish your responsibility to the simulation package, be prepared
for dire consequences.

If you don't have an exact model for your system, you may use the following information (Tables 2-3
and Figures 4-5) to guide you in selecting the best thermodynamic model.

Table 2. Comparison between EOS and Activity Coefficient Models

EOS Models Activity Coefficient Models

Limited in ability to represent non-ideal
Can represent highly non-ideal liquids
liquids

Consistent in critical region Inconsistent in critical region

Can represent both the vapor and liquid Can represent the liquid phase only.
phases Therefore the gas phase must still be
described by an EOS model.
Binary parameters are highly dependent on
Parameters extrapolate well with temperature temperature

Table 3. Recommended Thermodynamic Models

Type of System Recommended Property Method

TEG Dehydration Peng-Robinson (PR)
Sour Water (SW) PR, PR-SW
Cryogenic Gas Processing PR, Peng-Robinson Stryjek-Vera (PRSV)
Air Separation PR, PRSV
Atmospheric Crude Towers PR, PR Options, Grayson Streed (GS)
Vacuum Towers PR, PR Options, GS (<10 mmHg), Braun K10, Esso K
Ethylene Towers Lee-Kesler Plocker
High H2 Systems PR, Zudkevitch Joffee (ZJ) or GS
Reservoir Systems Steam Package, Chao-Seader (CS) or GS
Hydrate Inhibition PR
Chemical Systems Activity Models, PRSV
HF Alkylation PRSV, Non-Random-Two-Liquid (NRTL)
Hydrocarbon Systems where H2O Solubility Kabadi-Danner
in HC is important
System with select gases and light HC MBWR

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Figure 4: Flow chart for selection of thermodynamic model

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Figure 5. Flow chart to select the best thermodynamic model.

3. Select the topology of the flowsheet to be simulated by specifying the input and output streams
for each piece of equipment.

4. Select the properties (temperature, pressure, flowrate, vapor fractions and composition) of the
feed streams to the process.

To specify a stream completely, we must revert to the phase rule.

F=N+2-π

where F is degrees of freedom, N is the number of components, and π is the number of phases For one
component, one phase system, we have 2 degrees of freedom. To completely specify this system, we
must specify two intensive properties, which we normally select as temperature and pressure, but we
could select pressure and enthalpy, or some other combination. For an N components, one phase system,
we have N + 1 degree of freedom for an intensive system. Hence must specify the (N - 1) mole fractions,

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 and generally temperature and pressure to specify the system. We also need to specify 1 extensive
property, namely the overall flow rate. Thus our stream vector will look like:

1 Flow component 1,

2 Flow component 2

N Flow component N

T Temperature

P Pressure

Other properties such as density, compressibility, enthalpy, etc., may be calculated by the appropriate
Physical Properties Package. The first N+2 must be specified if specifying components; the remaining
properties are derived properties which are generally outputted by simulators.

NOTE: Use the vapor fraction (vf) to define feed stream streams only for saturated vapour (vf=1),
saturated liquid (vf=0) and two-phase, single component (0<vf<1) streams.

5. Select the equipment specifications (parameters) for each piece of equipment in the process.
Examples of the specifications are summarized in Table 4.

Table 4: Summary of Equipment Parameters Required for Simulator Input

Equipment Required Data

Pumps, Compressors & Pressure of the fluid leaving or pressures increase through the
Turbines pump. For compression and expansion, the mode (adiabatic,
isothermal or polytropic) is required.

Heat Exchangers: 1. For Single-phase exit condition: exit pressure & temperature.
2. For Two-phase exit condition: exit pressure & vapor fraction.
a. Single process stream
b. Two or more process
streams Exit pressure & temperature or vapor fraction for both streams.

Beware of temperature crosses.

Check T profile after simulation.

Fired heater (Furnaces) Exit pressure & temperature.

Mixers, Splitters & Valves Outlet pressure or pressure drop. P  0. For splitters, relative

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 flows of the output streams.

Reactor:

a. Stoichiometric Reactor Number and stoichiometry of the reactions, temperature &

pressure, and the conversion of the limiting reactant.

b. Kinetic (PFR & Number and stoichiometry of the reactions, Arrhenius rate constants,
CSTR) Reactor. Langmuir-Hinshelwood constants, the order of the rate equation, and the
reactor configuration (PFR, CSTR, or Shell and Tube Reactor).

c. Equilibrium Reactor Number and stoichiometry of the reactions, fractional approach

to equilibrium, and equilibrium constants.

d. Minimum Gibbs Free The list of the components that one anticipates in the output from
Energy Reactor. the reactor.

Flash Units Many combinations are possible. Two parameters must be input;
Temperature & pressure, temperature & heat load, or pressure &
mole ratio of vapor to liquid in exit streams.

Distillation Columns:

a. Short-Cut Module Fractional recoveries of each key component in the overheated

product, column pressure & pressure drop, and the ratio of actual
to minimum reflux ratio (R/Rmin)

Number of theoretical plates, along with the condenser and

b. Rigorous Module
reboiler type, column pressure & pressure drop, feed tray location
(s), and side product locations if they are desired.

NOTE: The total number of specifications given must be equal to

the number of products (top, bottom, and side streams) produced.

Absorbers & Strippers Rigorous Module is used (the differences are that condensers &
reboilers are not used and there are two feeds)

Liquid-Liquid Extraction Rigorous Module is used.

NOTE: When first simulating a process, input only the data required to perform the material and
energy balances for the process.

6. Select the way in which the results are to be displayed.

7. Select the convergence method and run the simulation.

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The two most important criteria are number of iterations and tolerance. These criteria will often have
default values set in the simulator. Unless specific problems arise, these default values should be used
in your simulations.

If a flowsheet is not converged, or if the process simulation software runs and gives a statement
„„converged with errors,‟‟ then the results cannot be used for design. The designer must take steps to
improve the simulation so that a converged solution can be found.

When convergence is not achieved, three common causes are:

1. The problem has been ill posed. This normally means that an equipment specification has
been given incorrectly
2. The tolerance for the solution has been set too tightly, and convergence cannot be obtained to
the desired accuracy no matter how many solution iterations are performed.
3. The number of iterations is not sufficient for convergence. This occurs most often when the
flowsheet has many recycle streams. Rerunning the flowsheet simulation with the results
from the previous run may give a converged solution. If convergence is still not obtained,
then one way to address this problem is to remove as many recycle streams as possible. The
simulation is then run, and the recycle streams are added back, one by one, using the results
from the previous simulation as the starting point for the new one.

Of the three reasons above, the first one is by far the most common.

Thus, the first steps that an experienced designer would usually take to solve convergence problems
would be:

1. Make sure that the specifications are feasible.

2. Try increasing the number of iterations.

3. Try a different convergence algorithm.

4. Try to find a better initial estimate.

5. Try a different tear stream.

NOTE: Of the seven input steps given above, steps 2, 5, and 7 are the cause of most problems
associated with running process simulations.

1.5 Example 1

Two feeds of natural gas are fed to a mixer and then a flash separator. Specifications of the feeds are
given in Table 5. Use Aspen HYSYS to simulate the process.

Table 5: Specifications of two natural gas feed streams

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Stream Condition Feed 1 Feed 2

Temperature 15.56 oC 65 oF

Pressure 41.37 bar 600 psi

Molar Flow 300 kgmole/h 200 kgmole/h

Components (mole fractions) (mass fractions)

Nitrogen 0.01 0.02

Carbon dioxide 0.01 0.0

Methane 0.6 0.4

Ethane 0.2 0.2

Propane 0.1 0.2

i-Butane 0.04 0.1

n-Butane 0.04 0.08

1.5.1 How to Launch Aspen HYSYS

From the Windows Start menu, select All Programs then AspenTech, then Process Modeling V8.0
then Aspen HYSYS, then Aspen HYSYS.

1.5.3 Beginning the Simulation

To start a new simulation case, do one of the following

 Select New then Case from the File Menu.

 Click on the New… icon on the Start Page.
The Simulation Basis Environment (Properties) will appear.

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 Properties navigation pane

Main navigation pane

1.5.4 Selecting Components

 Click on the add button of the Component Lists tab.

 Select the components. For example select N2, CO2, C1, C2, C3, iC4 and nC4.

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1.5.5 Viewing Component Properties

To view the properties of a component, double click the component and HYSYS will open the property
view for the component you selected.

1.5.6 Select Fluid Package

Click on Fluid Packages

Select Peng Robinson by scrolling down the list of available property package and then click on it.

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NOTE: Aspen HYSYS comes with Methods Assistant that helps you select the most appropriate
property package for your simulation. This property selection wizard will ask you a series of questions
which include component/process type, and operating range before providing a general suggestion of the
most appropriate property method to you. The wizard can be accessed from Home tab.

1.5.7 Simulation Environment

Press on Simulation to enter the Simulation Environment.

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1.5.8 Saving Case

Before installing streams or unit operations, it is a good idea to save your case as follows:

 Click on File
 Select Save As
 Type your preferred name (e.g. Example1)
 Click on Save

1.5.2 To Create a New Unit Set:

 From the Home tab navigate to Units Set drop down menu.
 Select unit set: SI.

NOTE: The user can create a user specified system of unit by clicking on Unit Sets.

1.5.9 To install the feeds

 Press the F4 button on your computer keyboard. This will bring up the object Palette.

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 To create a new Material Stream double click (or drag and drop) on the blue arrow on the
Palette.

 Type the new stream name Feed

 The next step is to define the feed conditions, for Feed 1 15.56oC temperature and 41.37 bar
pressure
 Move to the Temperature cell Feed 1 by clicking it.
Type 15.56 in the Temperature cell and notice your input being echoed in the Edit Bar at the
top of the view. In this case oC is the default unit in the Unit Box, therefore, no change is needed.
Press <Enter>

 Now the active location is the pressure, default unit is kPa. Type 41.37 then press <space> or
click on it.

 Choose bar as your units and hit <Enter>. HYSYS will convert your input to the default units.

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 For the Molar Flow type 300 and hit <Enter>
 To provide composition input
Move to Compositions tab in the Workbook by clicking on it.

Notice that the composition are listed by Mole Fraction by default which the right choice for
Feed 1.

 Double click on any of the components and The Input Composition for stream view will
appear.
 Move to the input cell for the first component, Nitrogen.
 Type 0.01 for the nitrogen mole fraction, and press <Enter>
HYSYS will move to the next cell for CO2 allowing you to complete the compositional input.

Notice that the total at the bottom of the view will be equal to 1.000.

Press OK, button, and HYSYS will accept the composition.

 Return to the Material streams tab in the Workbook by clicking on it. The properties of Feed 1
are shown.

NOTE: Notice that the colour schemes employed by Aspen HYSYS are as follows:
o Values (Variables)
 Blue: User-specified
 Red: Default value
 Black: Calculated
o Material Streams:
 Light Blue: Not Solved
 Dark Blue: Solved
o Unit Operations
 Red: Connection is missing-unable to begin solving
 Yellow: Unable to Solve or Solved with Warnings
 Black: Solved

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  To create the second feed stream, move to the cell named “new” and type Feed 2, which will
immediately appear in the Edit Bar, and press <Enter>. Enter 65 oF, 600 psia and 200 kgmol/hr
in the Temperature, Pressure and Molar Flow cells, respectively, as you did for Feed 1.
 Move to the composition page to begin the compositional input for the new feed stream.
 Change the Composition Basis to Mass Fractions by picking the appropriate ratio button.
 Type the mass fractions of the seven components and press <Enter>.
 Press the OK button to close the view and return to the stream property view.
 HYSYS has performed a flash calculation to determine the unknown properties of Feed 2, as
show by the status indicator displaying OK.

1.5.10 Viewing a Phase Diagram

You can view a phase diagram for any material stream using Aspen HYSYS ‟ Envelope Utility:

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  Move to the Analysis page of the property view for stream Feed 2 by clicking on the
Attachments tab and selecting Analysis page from the index.
 To create a phase envelope for the stream, press the create button. The available utilities view
will appear, presenting you with a list of HYSYS utilities.
 Select Envelope, then press the Add button or double click on Envelope.

1.5.11 Installing Unit Operations

Now that the feed streams are known, the next step is to install the necessary unit operations (mixer and
separator).

 Installing the Mixer· Choose the mixer from the Palette.

 Double click on the Mixer from the PFD.
 From the Inlets matrix choose Feed 1, then repeat choosing Feed 2
 Call the Outlet stream Feed. At this stage the Connection page is complete and the PFD is
shown in Figure 5.

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 Figure 5 Mixing of two feed streams

 Move to the Parameters page by clicking on it.

 Leave the Automatic Pressure Arrangement at its default of Set Outlet to Lowest Inlet.
HYSYS has calculated the outlet stream by combining the two inlets and flashing the mixer at
the lowest pressure of the inlet streams.
 To view the calculated outlet stream, move to the composition page by clicking on the Work
Sheet tab
 From the Palette add a separator and call it separator by pressing the Separator from the PFD
 For the Inlet type Feed
 Call the outlet vapor as Vapour and the outlet liquid as Liquid

Advance to the Parameters page by clicking on it. The default Delta P (Pressure Drop) of zero is
acceptable for this example.

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1.5.12 Displaying Streams and Unit Operations Properties

To display specifications of streams or unit operations in tabular form on the PFD right click on the
object and select Show Table. The resulting PFD is shown in Figure 6.

Figure 6. PFD for Example 1

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1.5.12 Report Generation
The Report Manager allows you to include data from all unit operations and streams which can then be
printed out as a report.

 From the Home tab select Reports

 Click Create to create new report
 Click insert Datasheet to add information to the report
 Click Add
 Select the added information on the Report Builder and Preview it.

1.6 Example 2
A mixture consisting of 100 lb mole/hr of water and 100 lb mole/hr of methanol at 100 oF and 15 psia is
to be heated to 150 oF before it enters a distillation column for separation. The distillation column has a
total condenser and a partial reboiler and it contains 7 theoretical stages. Use a reflux ratio of 1 (molar
basis). The pressures are 15 and 16 psia at the top and bottom of the column, respectively. The mixture
is to be fed to stage no. 4 from the bottom and the top product is to be equal to 100 lb mole/hr. Use
HYSYS to simulate the process.

1.6.1 Start a New Case

1.6.2 Select Components

 Move to the Components tab in the Simulation Basis Manager by clicking on it.
 Click on the add button.
 Select the components (Water and Methanol).

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1.6.3 Select Fluid Package

 Choose NRTL.
 Check the Binary Coefficients tab to ensure that there no any missing parameters.

1.6.4 Enter Simulation Environment

 Press the Enter Simulation Environment

1.6.5 System of Unit

 From the Home tab change the system of unit to Field

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1.6.6 Install the Feed Stream

 Double click on the Material Stream from the Palette.

 Go to Conditions under Worksheet and change the Stream Name to Feed and enter the
temperature (100 oF) and pressure (15 psia).


 Move to Composition under Worksheet, click on Basis and select Mole Flows, enter the
component mole flows of water and methanol as given below then click OK.

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1.6.6 Add Heater

 Open the Palette by pressing F4 then double click on Heater.

 Select the Feed as Inlet stream to the Heater.
 Type Heated Feed as the Outlet stream from the Heater.
 Type Qh as the name of the Energy stream
 Move to the Parameters page and specify Delta P as 0 psia and Delta T as 50 oF. Alternatively,
instead of specify the Delta T you can move to Worksheet and specify the Temperature of
Heated Feed as 150 oF.

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1.6.6 Add Distillation Column

 Open the Palette

 Click on Columns and double click on Distillation Column Sub-Flowsheet. This would open
the Distillation Column Input Expert.
 Select Total Condenser
 Specify Material Streams
o Inlet Stream: Heated Feed
o Ovhd Liquid Outlet: Distillate
o Bottoms Liquid Outlet: Bottoms
 Specify Energy Streams
o Condenser Energy Stream: Qcon
o Reboiler Energy Stream: Qreb
 Set the Number of stages to 7 as stated in the question and select 4-Main TS as the Inlet Stage
(Don‟t forget to change the Stage Numbering to Bottom Up)

 Click Next on the Distillation Column Input Expert

 Select Once-through, Regular Hysys Reboiler and click Next
 Specify the condenser and reboiler pressure. Leave the pressure drops at their default values of
0.000 psia. Click Next.

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 Leave the optional estimates as blank and click Next.
 Enter the Liquid Rate (100 lbmole/hr) and Reflux Ratio (1.00) and click Done.

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 Click on Monitor and ensure that the Degrees of Freedom is equal to 0.

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 If the Degrees of Freedom is 0, click Run.

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Example 3: 70 kgmole/hr propylene oxide is combined with 280 kgmole/hr water to produce propylene
glycol in a continuous stirred-tank reactor(CSTR). The feed streams are at 25oC and 1.1 atm. The reactor
outlet stream is then fed to a distillation tower. The glycol is recovered in the tower bottoms while the
unconsumed reactants are recycled back to the reactor. The reaction is

H2O + C3H6O C3H8O2

Additional details about the process are given in the following slide. Use Aspen HYSYS to
simulate the process.

Additional data:

 Water is in excess

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  Use UNIQUAC activity coefficient model
 k=Aexp(-E/RT); A = 1.7 x1013 and E = 7.54 x104 kJ/kgmole
 The reaction is elementary.
 Set reactor to cooling
 Reactor Volume = 0.8 m3
 Liquid volume percent = 85%
 Isothermal reactor condition (25oC) [At what reactor temperature can we achieve a single pass
conversion of 90% ?]
 10 stages distillation column with total condenser (Feed enters at 5 th stage)
 Condenser pressure = 103.4 kPa
 Reboiler pressure =117.2 kPa
 Reflux ratio = 1.2.
 Water fraction in the bottom = 0.005

Solution
 Launch Aspen HYSYS
 Start a New Case
 Add Components (Water, Propylene oxide and Propylene glycol)

 Add Fluid Package

o Select UNIQUAC
o Move to the Binary Coeffs tab. Note that two of the coefficients are missing.
Estimate the missing parameters by clicking the Unknowns Only button.

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 Move to Reactions under Properties
o Click Add Reaction
o Select Kinetic and click the Add Reaction button
o Enter the components involved in the chemical reaction (i.e reactants and
products). In this example we have H2O and 12C3Oxide as reactants and 12-
C3diol as product.
o Enter Stoich Coeff. Note that the stoichiometric coefficients for reactants are
entered as negative numbers while for products they are entered as positive
numbers. Since the given chemical reaction is
H2O + C3H6O C3H8O2
Then the Stoich Coeff are entered as follows:
H2O: -1; 12C3Oxide: -1; and 12-C3diol: +1
Ensure that the reaction is balanced by checking the Balance Error. It must be
zero for a balanced reaction.
o Since the reaction is elementary, leave the reaction order at the default values.
o Move to Basis and make the following selections
 Basis: Molar Concn
 Base Component: 12C3Oxide [Important Note: Always select the limiting
reactant as the base component]
 Rxn Phase: Overall
 Basis Units: kgmol/m3
 Rate Units: kgmole/m3-h
o Move to Forward Reaction
 Enter A = 1.7e13
 Enter E = 7.54 x104 kJ/kgmole
[Since the reaction is irreversible leave the Reverse Reaction empty]

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 Close the above window to move to the Reaction Set window and click the Add to FP
button. This would attach the Reaction Set you have created to the Fluid Package. This
step is very important. Failure to do this would make the Reaction Set to be unavailable
in the simulation environment.

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 Move to the Simulation Environment
 Change Units System to SI
 Create Material Stream and give specifications as follows:
o Stream Name: Water
o Temperature: 25 oC.
o Pressure: 1.1 atm
o Molar Flow: 280 kgmol/h
o Composition (Choose Basis as Mole Fraction)
 H2O : 1.0
 12C3Oxide: 0.0
 12-C3diol: 0.0

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 Create another Material Stream and give specifications as follows:
o Stream Name: Propylene oxide
o Temperature: 25 oC.
o Pressure: 1.1 atm
o Molar Flow: 70 kgmol/h
o Composition (Choose Basis as Mole Fraction)
 H2O : 0.0
 12C3Oxide: 1.0
 12-C3diol: 0.0

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 Add Mixer
o Inlets: Water, Propylene oxide
o Outlet: Feed
 Add Continuously Stirred Tank Reactor from the Palette
o On the Connections page
 Inlets: Feed
 Vapour Outlet: Reactor Vent
 Liquid Outlet: Product
 Energy (Optional): Coolant
o On Parameters page
 Volume: 0.8 m3
 Liquid Volume %; 85 %
 Delta P: 0 kPa


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o Move to Reactions
 Reaction Set: Set 1 (Note: If the Reaction Set was not added to the fluid
package in the Properties Environment the no reaction set would appear here)

o Move to Worksheet and specify the temperature of the Product stream as 24 oC.
o Move back to Reactions and click on Results. Note that the conversion of propylene
oxide is 75.5%.

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 Add Adjust from the Palette. This is to help us systematically find the temperature at
which the conversion of propylene oxide is 90 %.

o Add adjusted variable by clicking on the Select Var… button.

o Select Product under Object, then Temperature under Variable and click OK.
[Note that the adjusted variable must be a user specified variable]
o Add target variable by clicking on the Select Var… button.
o Select CSTR-100 under Object, then Act % Cnv. under Variable, then Act. %
Conv._1 under Variable Specifics and click OK.

o Enter Specified Target Value as 90 and click the Start button.

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 o Check Monitor to see the temperature at which the conversion is 90%.

 Click on Columns on the Palette and double click on Distillation Column Sub-Flowsheet to
open the Distillation Column Input Expert.
 Fill in the first page as in the figure below.

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 Click Next twice and then fill in the reboiler and condenser pressure.

 Click Next twice and then enter the Reflux Ratio. Leave the Liquid Rate as blank since we were
not given its value in the problem statement.
 Click Done.

 Click the Monitor and uncheck Distillate Rate from the Active list. This is because the Distillate
Rate is an unknown in this case. Note that by doing this the Degrees of Freedom becomes 1. So,
we need to make one additional specification before running the simulation.

 NOTE: In the problem statement we were given that water fraction in the bottom = 0.005. We
are going to use this information to provide the additional specification required to run the
column.

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 Move to Specs and click Add.
o From the Column Specification Types, select Column Component Fraction and click
the Add Spec(s)… button.

 Fill in the Comp Frac Spec: Comp Fraction box as below

o Change the Target Type radio button to Stream.
o Draw: Propylene Glycol @COL1.
o Basis: Mole Fraction
o Spec Value: 0.005
o Component: H2O

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 Move to Monitor and look at the new value of the Degrees of Freedom. Note that the value is
now 0 and the simulation run and converged as shown below.

 Go to the Palette and double click on Recycle.

o Select PO+H2O as the Inlet

o Type Recycled Feed in the Outlet

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 Double click the Mixer and add the Recycled Feed as Inlet
 Let the simulation keep running until convergence is achieved.

 Add tables to display results as in the figure below.

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43
 Practice Questions
Problem 1

One hundred kilogram moles of methane gas is burnt with air in a furnace. Air contains 20.0 mole % O 2,
79.0 mole % N2, 0.5 mole % CO2 and 0.5 mole % CO. Temperature and pressure of both air and fuel
gas are 25oC And 1.0 atm. The chemical reaction is :

CH4 + 2 O2 → CO2 + 2H2O

i. Estimate the flue gas composition if air is fed in stoichiometric proportion. What will be the flue gas
temperature if the reactor is assumed to be adiabatic.

ii. Estimate the flue gas composition if air is fed in 25% excess.

iii. The heat of reaction is utilized to generate steam. Estimate the available heat, if desired flue gas
temperatures are 25, 50, 100, 150 and 200oC respectively. Plot available heat versus temperature of flue
gas. Air is fed in 25% excess.

Problem 2

For the methanol synthesis reaction:

CO (g) + 2H2 (g) CH3OH (g)

The equilibrium conversion to methanol is large at 300 K but decreases rapidly with increasing
temperature. However, reaction rates become appreciable only at higher temperature.

Determine the mole fraction of methanol in the equilibrium mixture at 100 bar and 300 K.

Simulate this chemical equilibrium reaction using Aspen HYSYS as follow:

a. Use SI units

b. SRK equation of state to calculate properties.

c. The feed to the reactor consists of CO2, H2 in their stoichiometric proportions.

Problem 3

Two feeds of natural gas (specifications of the feeds are given below) are fed to a mixer, and the mixer
product introduced to a distillation column.

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 Stream condition Feed 1 Feed 2
Temperature (oC) -23.33 15.55
Pressure (MPa) 4.00 4.136
Molar flow (kgmole/hr) 215.22 112
Component Mole fraction Mole fraction
Methane 0.2677 0.1905
Ethane 0.2854 0.2044
Propane 0.2534 0.2612
i-Butane 0.0998 0.1640
n-Butane 0.0862 0.1748
Nitrogen 0.0021 0.0017
CO2 0.0053 0.0034

The distillation column has a total condenser, a partial reboiler and 12 theoretical stages. The reflux ratio
is 1.0, and the pressures are 1.378MPa and 1.413MPa at the top and bottom of the column respectively.
The feed to the distillation column is to be introduced at stage number 7. The liquid bottoms has a
propane mole fraction of 3%. Enter 4.44oC and 93.33oC as the condenser and reboiler temperature
estimates respectively. Use Wilson activity model for the property package.
a) What are the compositions of the feed to the column, the overhead product and the bottoms?

b) What are the flow rates of the overhead, reflux, and the bottoms?

Fill in your answers in the spaces and table below:

Overhead rate = kgmole/hr

Reflux rate = kgmole/hr

Bottoms rate = kgmole/hr

Component Distillation Overhead Bottoms

Column
Feed
Methane
Ethane
Propane
i-Butane
n-Butane
Nitrogen
CO2

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Problem 4

Energy Balance on a Two-Component Process:

A gas stream containing 60 wt% ethane and 40% butane is to be heated from 150 to 250 K at a pressure
of 5 bars. Calculate the required heat input (in KJ/hr) per kg/hr of the mixture. Use Aspen HYSYS to
simulate the process. Use Peng Robinson equation.

Hint: Basis 1 kg/hr mixture.

Problem 5

200 g-mole/hr of ammonia is burned to form nitric oxide in the following reaction-

4 NH3 + 5 O2 → 4 NO + 6 H2O

Air contains 20 mole% O2, 79 mole% N2, 0.5 mole%, CO2 and 0.5 mole% CO. Temperature and
pressure of both streams (ammonia and air) are at 25 oC and 1.0 atm. Estimate the flue gas composition if
air is feed in 25% excess. What will be the flue gas temperature if the reactor is assumed to be adiabatic?
The conversion is 90%. Use Peng Robinson for property package.

Problem 6

A stream at 15 psia and 100oF is flowing at 200 lb-mole/hr has the following composition (mole
fraction): Methane C1 = 0.229 ;Propane C3 = 0.368 ; n-Butane n-C4 = 0.322; n-Hexane n-C6 =
0.081. The stream is heated to 120oF before it enters a distillation column for separation. Use the
shortcut distillation column method, name distillate and bottom streams. Choose top product phase as
liquid. Find condenser duty and reboiler duty. Use propane as light key in the bottoms and n-hexane as
heavy key in distillate with 0.008 and 0.025 mole fractions respectively. For the pressure, use 100 psia
for the condenser and 110 psia for the reboiler pressure. Use 0.05 for external reflux ratio. Use Peng
Robinson for property package. Find minimum number of trays.

Problem 7

We wish to distill 2000 kgmoles/hr of saturated liquid feed. The feed is 0.056 mole fraction propane,
0.321 n-butane, 0.482 n-pentane and the remainder n-hexane. The condenser and reboiler pressures are
0.689MPa and 0.710Mpa, respectively. The external reflux ratio is 3.5. Temperature of the feed is
93.33oC and the pressure at 0.689MPa. Consider the n-butane to be

46
the light key and n-pentane the heavy key. In the bottoms, the mole fraction of n-butane is 0.0031, while
n-pentane mole fraction in the distillate is 0.0038.

Using the short cut distillation column determines flow rates, compositions, number of trays, actual
number of trays and the optical feed stage? What are the condenser and reboiler temperatures?

Also, use the program to determine the effect of changing the following variables?

a) increasing the mole fraction of the light key in the bottoms to 0.010.

b) decreasing the external reflux ratio to 2.5.

Use the Soave-Redlich-Kwong (SRK) equation of state.

From you results, fill in the spaces and table below.

Distillate flow rate = kgmole/hr

Bottoms flow rate = kgmole/hr

COMPOSITIONS

Component Distillate Bottoms

Propane
n-Butane
n-Pentane
n-Hexane

Exernal Exernal
reflux reflux
= 3.5 = 2.5
Minimum
Number of
Trays
Actual
Number of
Trays
Optimal Feed Stage
Condenser Temperature
Reboiler Temperature

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