Reactions With HYSYS 1

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Reactions With HYSYS
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ADV 2_2.pdf
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Workshop
In this module, you will simulate a Synthesis Gas Production facility.
This will introduce you to the powerful reaction modelling capability of
HYSYS.
The production of synthesis gas is an important step in the production
of ammonia. Synthesis gas is comprised of hydrogen and nitrogen at a
molar ratio of 3:1. The main role of the synthesis gas plant is to convert
natural gas, primarily methane, into hydrogen.
In most synthesis gas plants, four reactors are used. However, in our
simulation five reactors will be used to model this process. This is
because the combustor, a single vessel, will be modelled as two reactors
in series, with two different reaction types. The first reactor is a
Conversion reactor and the second is an Equilibrium reactor.
Learning Objectives
After completing this module, you will be able to:
Simulate reactors and reactions in HYSYS
Use Set and Adjust Operations to modify a HYSYS simulation
Prerequisites
Before beginning this module, you need to know how to:
Navigate the PFD
Add Streams in the PFD or the Workbook
Add and connect Unit Operations
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Reactions and Reactors
There are five different types of reactors that can be simulated with
HYSYS, and by using combinations of these five reactors, virtually any
reactor can be modelled with HYSYS. The five reactor types are:
Conversion - given the stoichiometry of all the reactions
occurring and the conversion of the base component,
calculates the composition of the outlet stream.
Equilibrium - determines the composition of the outlet stream
given the stoichiometry of all reactions occurring and the value
of equilibrium constant (or the temperature dependant
parameters that govern the equilibrium constant) for each
reaction.
Gibbs - evaluates the equilibrium composition of the outlet
stream by minimizing the total Gibbs free energy of the effluent
mixture.
CSTR - assumes that the reactor contents are completely
mixed in computing the outlet stream conditions, given the
stoichiometry for all the reactions that are occurring and the
kinetic rate constant (or the temperature dependence
parameters for determining the kinetic constant) for each
reaction.
PFR - assumes that the reaction stream passes through the
reactor in plug flow in computing the outlet stream composition,
given the stoichiometry of all the reactions occurring and a
kinetic rate constant for each reaction.
Note that the required input is different depending on the type of
reactor that is chosen. The last two types (CSTR and PFR) must have
kinetic rate constants (or the formula to determine the kinetic rate
constant) as inputs, as well as the stoichiometry of the reactions. All of
the reactor types, except for the Gibbs type, must have the reaction
stoichiometry as inputs.
The Tank, Separator, and Three Phase Separator Unit Operations can
also process reactions if a reaction set is attached.
The process for entering the reaction stoichiometry is discussed in this
module, as is the process for adding reactor Unit Operations to a HYSYS
simulation.
Note that Kinetic, Kinetic (Rev
Eqb), and Langmuir-
Hinshelwood reactions can be
modelled in the CSTR, PFR
and Separator.
Process Overview
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Building the Simulation
The first step in simulating a synthesis gas plant is choosing an
appropriate fluid package. We will be using the Peng Robinson (PR)
EOS in this simulation.
Add the following components to the simulation: CH
4
, H
2
O, CO, CO
2
,
H
2
, N
2
, and O
2
.
Adding the Reactions
Reactions in HYSYS are added in a manner very similar to the method
used to add components to the simulation:
1. Under the Rxns tab in the Fluid Package view, press the Add Set
button to add the Global Reaction Set to the simulation. Press the
Simulation Basis Mgr button.
2. Press the Add Comps button, and ensure that the FPkg Pool radio
button is selected. Then press the Add this Group of Components
button. This moves the entire component list over to the other
side of the page.
3. Because nitrogen is an inert component for this simulation, you
may remove it from the Selected Reaction Components group.
Simply highlight it and press the Remove Comps button. When
completed, the page should look like this:
4. Close this page.
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5. Press the Add Rxn button, and choose Conversion as the type
from the displayed list. Enter the necessary information as
shown:
6. Move to the Basis tab and enter the information as shown:
7. Repeat Steps 5 and 6 for two more Conversion reactions. Use the
following data.
8. Add an Equilibrium reaction by selecting the reaction type as
Equilibrium rather than Conversion. Under the Library tab,
highlight the reaction with the form CO + H
2
O --> CO
2
+ H
2
. Press
the Add Library Rxn button. This adds the reaction and all of the
reactions data to the simulation.
When entering the values for
the Stoichiometeric
Coefficients, it is important to
remember that "Products are
positive and Reactants are
negative."
Name Reaction
Base
Component
Conversion
(%)
Rxn-2 CH
4
+ 2H
2
O --> CO
2
+ 4H
2
Methane 65
Rxn-3 CH
4
+ 2O
2
--> CO
2
+ 2H
2
O Methane 100
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Adding the Reaction Sets
Once all four reactions are entered and defined, you can create reaction
sets for each type of reactor.
1. Still on the Reactions page, press the Add Set button. Call the first
set Reformer Rxn Set, and add Rxn-1 and Rxn-2. Reactions are
added by highlighting the <empty> field in the Active List group,
and selecting the desired reaction from the drop down list. The
view should look like this after you are finished:
2. Create two more reaction sets with the following information:
Attaching Reaction Sets to the Fluid Package
After the three reaction sets have been created, they must be added to
the current fluid package in order for HYSYS to use them.
1. Highlight the desired Reaction Set and press Add to FP.
2. Select the only available Fluid Package and press the Add Set to
Fluid Package button.
3. Repeat Steps 1 and 2 to add all three reaction sets (Reformer,
Combustor, and Shift).
4. If desired, you can save the Fluid Package with the attached
reaction sets. This will allow you to reopen this FP in any number
of HYSYS simulations.
Only reactions of the same
type can be included in a
reaction set. For example,
Equilibrium and Conversion
reactions can not be grouped
into the same reaction set.
Reaction Set Name Active Reactions
Combustor Rxn Set Rxn-1, Rxn-2, Rxn-3
Shift Rxn Set Rxn-4
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Once all three reaction sets are added to the Fluid Package, you can
enter the Simulation Environment and begin construction of the
simulation.
Installing the Material Streams
Create four new material streams with the following information:
Adding the Conversion Reactors
The first reactor in the synthesis gas plant is the Reformer. This reactor
will be modelled as a Conversion Reactor.
1. From the Object Palette, click General Reactors. Another palette
appears with three reactor types: Gibbs, Equilibrium and
Conversion. Select the Conversion Reactor, and enter it into the
PFD.
2. Name this reactor Reformer and attach Natural Gas and
Reformer Steam as feeds. Name the vapour outlet Combustor
Feed and the energy stream as Reformer Q. Even though the
liquid product from this reactor will be zero, we still must name
the stream. Name the liquid product stream as Reformer LP.
3. On the Parameters page, choose the duty as Heating.
Name
Natural Gas Reformer Steam Air Combustor
Steam
Temp.,

o
C (
o
F)
370 (700) 250 (475) 16 (60) 250 (475)
Pressure, kPa
(psia)
3500 (500) <empty> <empty> <empty>
Molar Flow,
kgmole/hr
(lbmole/hr)
90 (200) 240 (520) 90 (200) 140 (300)
Molar
Composition
100% - CH
4
100% - H
2
O 79% - N
2
21% - O
2
100% - H
2
O
Conversion Reactor Button
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4. On the Details page of theReactions tab, select Reformer Rxn Set
as the reaction set. This will automatically connect the proper
reactions to this reactor. On the Results page, change the Spec %
Cnv value for Rxn-1 to be 40% and for Rxn-2 to be 30 %. The
screen should look like this:
5. On the Worksheet tab, enter a temperature of 930
o
C (1700
o
F) for
the outlet stream Combustor Feed.
The second reactor in a synthesis gas plant is the Combustor. The
Combustor will be modelled as a Conversion reactor and an
Equilibrium reactor in series. This is because Conversion reactions and
Equilibrium reactions cannot occur in reactors of the opposite type, i.e.
conversion reactions cannot be associated with equilibrium reactors,
and vice versa.
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6. Add another Conversion Reactor with the following data:
Adding the Set Operations
Recall that we did not enter any pressures, except for the natural gas,
when we added the material streams to the PFD. This is so that we
could now add Set Operators to the PFD to set the pressures of the
remaining streams.
1. Select the Set Operation button from the Object Palette.
2. Enter Reformer Steam Pressure as the Target Variable, and
Natural Gas as the Source Variable. This process links the Target
Variable to the Source Variable, so that if the Natural Gas Pressure
were to change, the Reformer Steam Pressure would vary to
match it. The completed view is shown here:
In This Cell... Enter...
Name Combustor
Feeds Combustor Feed, Air,
Combustor Steam
Vapour Product Mid Combust
Liquid Product Combustor LP
Reaction Set Combustor Rxn Set
Rxn-1 Conversion 35% (Default Value)
Rxn-2 Conversion 65% (Default Value)
Rxn-3 Conversion 100% (Default Value)
Set Operation Button
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3. Repeat Steps 1 and 2 with Combustor Steam Pressure, and Air
Pressure as Target Variables, and Natural Gas as the Source
Variable in both cases.
Adding the Shift Reactors
As mentioned before, the Combustor is to be modelled as a Conversion
reactor followed by an Equilibrium reactor. The Shift Reactors will also
be modelled as Equilibrium Reactors. This means that a total of three
equilibrium reactors must be added to the PFD.
1. Add an Equilibrium Reactor with the following information:
2. Enter another Equilibrium Reactor with the following
information:
HYSYS knows to use the
pressure value of Natural Gas
as the source because a
pressure value was selected as
the Target Variable.
In This Cell... Enter...
Name Combustor Shift
Feed Mid Combust
Vapour Product Shift1 Feed
Liquid Product Combustor Shift LP
Reaction Set Shift Rxn Set
The Equilibrium Reactor
Button
In This Cell... Enter...
Name Shifter 1
Feed Shift1 Feed
Vapour Product Shift2 Feed
Liquid Product Shifter 1 LP
Energy Stream Shift1 Q
Duty Cooling
Shift2 Feed Temperature 450
o
C (850
o
F)
Reaction Set Shift Rxn Set
Remember: Set temperature
values on the Work Sheet
page.
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3. Enter the third Equilibrium Reactor with the following
information:
In This Cell... Enter...
Name Shifter 2
Feed Shift2 Feed
Vapour Product Synthesis Gas
Liquid Product Shifter 2 LP
Energy Stream Shift2 Q
Duty Cooling
Synthesis Gas Temperature 400
o
C (750
o
F)
Reaction Set Shift Rxn Set
What is the mole fraction of Hydrogen in the Synthesis Gas
stream? __________
What is the mole fraction of Nitrogen in the Synthesis Gas
stream? __________
What is the ratio of H
2
/ N
2
in the Synthesis Gas
stream? __________
Save your case!
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Adding the Adjust Operations
In order to control the temperature of the product stream leaving the
Combustor (the second Conversion reactor), the flow rate of steam to
this reactor is controlled. We desire to have an outlet temperature from
the first shift reactor of 930
o
C (1700
o
F). The steam flow can be adjusted
manually until the desired temperature is achieved; however, this takes
a lot of time and will not be automatically updated if something were to
change. HYSYS contains an adjust function that allows the user to have
HYSYS adjust one variable until the desired condition is met.
1. Select the Adjust Operation button from the Object Palette, and
enter it into the PFD. Enter the information as shown:
2. On the Parameters tab, enter the information as shown below.
The step size in field units will be 40 lbmole/h.
3. Move to the Monitor tab, and press the Start button. HYSYS will
adjust the steam flow rate until the desired condition is met.
The Adjust Operation Button
You dont have to be on the
Monitor page to start the
Adjust Operation, but it shows
you the values that HYSYS is
using in the calculations.
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We will use a second Adjust Operation to control the Air Flow rate. The
Air Flow rate determines the ratio of H
2
to N
2
in the synthesis gas
product. We want this value to be set at 3.05.
The process for this is not as straight forward as it was for the previous
Adjust operation. This is because the molar ratio of H
2
to N
2
is not a
selectable variable. Therefore, we must use the Spreadsheet to transfer
the H
2
/ N
2
ratio onto a "dummy stream."
1. Create a new Material Stream in the PFD, and call it Dummy
Stream.
2. Add the Spreadsheet operation to the PFD. (The Spreadsheet is
added in the same manner as other unit operations).
3. Import Synthesis Gas Comp Molar Flow [Hydrogen] and
Synthesis Gas Comp Molar Flow [Nitrogen] into the Spreadsheet.
4. Add a ratio formula to an empty cell in the Spreadsheet,
e.g. +A1/A2.
5. Export the value of the molar ratio into the Molar Flow value for
Dummy Stream. The Connections page of the Spreadsheet
should look like this when completed:
Spreadsheet Button
The Spreadsheet can be used
to transfer variables of
different types. Here we
transferred a molar ratio into
a molar flow value.
Make sure that the Exported
Variable Cell shown on the
Connections page actually
contains the ratio formula.
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6. Add another Adjust operation. Select Air - Molar Flow as the
Adjusted Variable, and Dummy Stream - Molar Flow as the Target
Variable, with a Specified Target Value of 3.05.
7. On the Parameters page, choose a tolerance of 0.003 kgmole/hr
(0.005 lbmole/hr), and a step size of 20 kgmole/hr (50 lbmole/
hr). Change the number of iterations to 50.
8. Move to the Monitor page, and press the Start button. HYSYS will
adjust the Air flow rate until the desired ratio is achieved.
What is the required Air Flow rate? __________
What is the molar flow rate of Synthesis Gas product?
__________
Save your case!
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