MANIPAL UNIVERISTY JAIPUR

DEPARTMENT OF BIOTECHNOLOGY &

CHEMICAL ENGINEERING

CE3103 – PROCESS MODELING AND SIMULATION

LAB
III YEAR, 5TH SEMESTER, 2024

LAB #6
TITLE - INTRODUCTION TO ASPEN HYSYS

INSTRUCTOR:
Instructor Name – Prof. (Dr.) Manisha Sharma
Made By – Shaswat Goyal (229101002)

Lab Carried On:21stNovember, 2024

Report Submitted On: -28th November, 2024
LAB 6: PROCESS SIMULATION CASE STUDY IV

Acknowledgement
The lab material has been adapted from the tutorials of Prof. Vishnu Pareek, Curtin University,
Australia.
1. Aim
The aim of this lab is to:
• Practise reactor simulation using stoichiometry and kinetics
• Plot profiles and assess results
2. Case study: Reaction scheme and reactor configuration
Benzene gas (C6H6) may be converted into diphenyl (C12H10) by the reversible pyrolysis
reaction (1) with Triphenyl or m-terphenyl (C18H14) as the secondary product (2):

2C 6 H 6 
⎯→ C12 H 10 + H 2 (1)
C 6 H 6 + C12 H 10 
⎯→ C18 H 14 + H 2 (2)
For simplicity, let’s define: A=C6H6, B=C12H10, C=C18H14 and D=H2. Simplified reaction
rate expressions are:
 p p 
− rA = k1 A  p A2 − B D 
 K1A 
 p p 
− r2 B = k 2 B  p A p B − C D 
 K 2B 
 E 
k1 A = k10A exp − 1 
 RT 
 E 
k 2 B = k 20B exp − 2 
 RT 
where the reaction rates r are in kmol/ (m3.s), partial pressures p are in N/m2, K1A = 0.317,
K2B = 0.472, k1A0 = 3.235 x 10-6 kmol/(m3.s.Pa2), k2B0 = 3.7545 x 10-6 kmol/(m3.s.Pa2), and
E1 = E2 = 30190 cal/mol.

The reactions are conducted in the vapor phase in a plug flow reactor (PFR) of diameter
0.5 in and length 37.5 in, operated isothermally at 1400°F with a pure benzene feed.

We need to put the above information into HYSYS?

3. Creating new HYSYS case

As done in the previous lab, add the components and thermodynamic package (Peng
Robinson Fluid package).
Before specifying any reactions, some manipulation of the reactions and equations on Page
1 is needed.
 Q.1 Please fill in the missing information (“_____”) below before entering any reaction
details into HYSYS:
Remember: A = C6H6, B = C12H10, C = C18H14 and D = H2
Reaction stoichiometry

2C 6 H 6 
⎯→ C12 H 10 + H 2 ( Rxn 1)
C 6 H 6 + C12 H 10 
⎯→ C18 H 14 + H 2 ( Rxn 2)
Reaction equations:
 p p 
Reaction 1 rate expression: − r1 A = k1 A  p A2 − B D 
 K1A 

Forward reaction: k Rxn 1 = k10A = 3.235  10 −6 kmol /( m 3 .s.Pa 2 )

Reverse reaction:
k10A
'
k Rxn 1 = = _______1.02e − 005 ______ kmol /( m 3 .s.Pa 2 )
K1 A
E Rxn1 = 30190 cal / mol

 p p 
Reaction 2 rate expression: − r2 B = k 2 B  p A p B − C D 
 K 2B 

Forward reaction: k Rxn 2 = k 20B = 3.7545  10 −6 kmol /( m 3 .s.Pa 2 )

Reverse reaction:
2 = ______ 7.95e − 006 _____________ kmol /( m .s.Pa )
' 3 2
k Rxn
E Rxn 2 = 30190 cal / mol

Q2: Why were reaction 1 written with the stoichiometric coefficients given above?
Stoichiometry describes the quantitative relationship between reactants and products in a
chemical reaction
For example, in the reaction of oxygen and hydrogen to produce water, one mole of
oxygen reacts with two moles of hydrogen to produce two moles of water. This balanced
equation makes it possible to convert information about the change in one reactant or
product to quantitative data about another reactant or product.

Q3: Do the pre-exponentiations factors (k0) have the correct units for HYSYS?
YES
 Now click on the Reactions tab.
To install a reaction, press the Add Reaction button.
From the Reactions view, highlight the Kinetic reaction type and press Add Reaction
button. The property view for the Reaction is opened.
On the Stoichiometry tab, enter the information for Reaction 1.

Q4: Why are the “Fwd Order” fields for C12H10 and H2 left blank for this reaction?
The forward order fields are left empty for C12H10 & H2 because they are reverse reaction
of the main reaction thus their kinetics can be calculated from relations given by rate equation
of the said reaction.

Caution: making mistakes associated with Q2-4 is a common reason for problems with
reactor simulations, e.g. getting apparent no reaction.
Enter the basis information as shown below for the first reaction.

“Basis” means the way the species concentration is expressed in the reaction rate equation
– in this example, the basis is partial pressure. The base component as Benzene and have
the reaction take place only in vapor phase. The pressure basis units should be N/m 2 and
the units of the reaction rate were given above as kmol/(m3.s).
On the Parameters tab, enter the remaining kinetic information for the first reaction.

Add another Kinetic reaction, and enter the required information for Reaction 2.
 Close the Kinetic Reaction dialogue box.
By default, the Global Rxn Set is present within the Reaction Sets group when you first
display the Reaction Manager. Press the Add Set button.
Press the Return to Simulation Environment button.

4. Constructing the flow sheet

Install a PFR reactor. Select an RPlug unit from the Object Palette. Add FEED and
PRODUCT streams, as well as R-DUTY energy stream, to create the flowsheet below.

The PFR (Plug Flow Reactor, or Tubular Reactor) generally consists of a bank of
cylindrical pipes or tubes. The flow field is modelled as plug flow, implying that the stream
is radially isotropic (without mass or energy gradients). This also implies that axial mixing
is negligible.

Next add the reaction set

Go to the Ratings Tab. Enter the reactor dimensions.
Return to the Design Tab and specify that this reactor has no pressure drop.
Specify the FEED stream, specify temperature of 1400°F, pressure of 14.7 psi, total flow
of 0.0682 lbmol/hr and a pure benzene feed.
PRODUCT stream, specify temperature of 1400°F (isothermal reactor).
Close the PFR reactor.

5. Reviewing the results

Material Balance data in Tabular form
Unit feed product
Vapour Fraction 1 1
Temperature C 760 760
Pressure kPa 101.353 101.353
Molar Flow kgmole/h 0.030935 0.030935
Mass Flow kg/h 2.416358 2.416402
Liquid Volume
Flow m3/h 0.002739 0.002743
Heat Flow kJ/h 6248.216 6639.027
 Component data in tabular form:

feed product
Comp Mole Frac
(Benzene) 1 0.834638
Comp Mole Frac
(BiPhenyl) 0 0.070786
Comp Mole Frac (m-
Terphenyl) 0 0.007933
Comp Mole Frac
(Hydrogen) 0 0.086643

Verify also that the PRODUCT temperature is 1400°F.

Click into the PFR. Navigate to the Performance tab and look through all the different
results available for the PFR.

6. Plotting profiles along the length of the PFR

Here we will generate a plot of mole fractions versus distance along the reactor. The tool
to use is the “Plot…” function in HYSYS. Note that the “Plot…” function is context
sensitive, so it depends on which type of profile has been selected under the Performance
tab. If you want to plot the concentration profiles in the PFR, then the PFR Compositions
has to be currently selected under the Performance tab. You can’t plot PFR profiles if you
are looking at stream results for instance.
In the Plug Flow Reactor – Performance tab, click on Compositions. From the drop-down
list, select Mole Fraction then press “Plot…” button. Select all components.
Right-click and select “Graph Control”.
Go to Data tab. Rename graph line to the component each represents
Go to the next tab. Select reactor length and change the reactor length unit to inches. (Hint:
un-click the use default units option)
Go to Legend tab. Click on Visible and background options.
You should get a plot similar to the following.
Copy and paste the figure obtained in simulation

It is possible to customize the plot. For example, to customize the legend:

To de-select ID_5 from being shown in legend. Go to Data tab, select ID_5, and de-select
the “Show in Legend” option.
Go to Legend tab. Change the Background color by double-clicking on the color and select
a different color.
To change legend position: Move the graph legend by double-clicking inside the plot area,
then click and drag the legend to its new location.

The plot obtained in simulation may be copied by the “Copy to Clipboard” option.

The numerical profile results can also be copied for further analysis or plotting in other
applications, for instance Excel.
Bring up the molar composition profiles, change the Length units to inches, and copy the
profile results as indicated.
Paste the results.
 2. Analysis of isothermal PFR of length 37.5 inches (Case (a))
Q5: What is the benzene conversion?
16.54%

Q6: What is the molar ratio of diphenyl (desired product) to triphenyl (byproduct) in the
reactor outlet?
0.894

Q7: What is the heat duty of the reactor in kW?

-0.108