DWSIM/C2/Equilibrium-Reactor/English

Visual Cue	Narration
Slide Number 1 Title Slide	Welcome to this tutorial on simulating an Equilibrium Reactor in DWSIM.
Slide Number 2 Learning Objective	In this tutorial, we will learn to: Define an Equilibrium Reaction Simulate an Equilibrium Reactor Calculate Conversion percentage and Reaction Extent
Slide Number 3 System Requirements	To record this tutorial, I am using DWSIM 5.2 (Classic UI) update 16 and Windows 10 The process demonstrated in this tutorial is identical in other OS also such as- Linux, Mac OS X or FOSSEE OS on ARM.
Slide Number 4 Pre-requisites	To practice this tutorial, you should know to- add components to a flowsheet. select thermodynamic packages. add material and energy streams and specify their properties.
Slide: Prerequisite Tutorials and Files	The prerequisite tutorials are mentioned on our website, spoken-tutorial.org. You can access these tutorials and all the associated files from this site.
Slide Number 5 Reaction and Inlet Condition Reaction: CO (g) + H2O (g) ⇔ H2 (g) + CO2 (g) Inlet Stream: Mass Flow: 3600 kg/h Mole Fraction(CO): 0.5 Mole Fraction(H2O): 0.5 Mole Fraction(H2): 0 Mole Fraction(CO2): 0 Temperature: 25 degree C Pressure: 1.01325 bar	We will develop a flowsheet to determine the exit composition from an Equilibrium Reactor. Here we give Reaction and Inlet Stream Conditions.
Slide Number 6 Property Package: Raoult’s Law Reaction Temperature: 500 K	Here we give Property Package and Reaction Temperature.
File >> New Steady-state Simulation	I have already opened DWSIM on my machine. Go to File menu and select New Steady-state Simulation.
Point to Simulation Configuration Wizard window	Simulation Configuration Wizard window appears.
Click on Next button.	Click on Next button at the bottom.
Type Carbon monoxide in the Search tab ChemSep database >> Carbon monoxide	In the Compounds search tab, type Carbon monoxide. Select Carbon monoxide from the ChemSep database.
Type Water in the Search tab	Similarly, add Water.
Type Hydrogen in the Search tab	Similarly, add Hydrogen.
Type Carbon Dioxide in the Search tab	Next, add Carbon Dioxide.
Click on Next.	And then at the bottom, click on the Next button.
Point to Property Packages	The Property Packages opens.
Property Packages >> Available Property Package Double click on Raoult’s Law	From the Available Property Package list, double-click on Raoult’s Law.
Click on Next.	Then click on the Next button.
Point to Flash Algorithm	We will be moved to a new window named Flash Algorithm.
Default Flash Algorithm >> Nested Loops (VLE)	From the Default Flash Algorithm, select Nested Loops(VLE).
Click on Next	Click on the Next button.
Point to System of Units	The next option is System of Units.
System of Units >> C5	Under System of Units, we will select C5.
Click on Finish	Then at the bottom, click on Finish button.
Click on Maximize button.	Let us now maximize the simulation window.
Cursor on the simulation window.	Now let’s insert a feed stream that enters the Equilibrium Reactor.
Point to Flowsheet Objects.	On the right hand side of the main simulation window, go to Flowsheet Objects.
In the Filter List tab, type Material Stream	In the Filter List tab, type Material Stream.
Click and drag Material Stream to the flowsheet	From the displayed list, drag and drop a Material Stream to the Flowsheet.
Type Feed	Let’s change the name of this stream to Feed.
	Now we will specify the Feed stream properties.
Go to Input Data. Stream Conditions >> Flash Spec >> Temperature and Pressure (TP)	Go to Input Data. Under Stream Conditions tab, select Flash Spec as Temperature and Pressure (TP), if not already selected.
Point to the default temperature and pressure.	By default, Temperature and Pressure are already selected as Flash Spec.
Stream Conditions >>Temperature >> 25 deg C Press Enter	Let us change Temperature to 25 deg C and press Enter.
Stream Conditions >> Pressure >> 1 bar Press Enter	Change Pressure to 1.01325 bar and press Enter.
Stream Conditions >> Mass Flow >> 3600 kg/h Press Enter	Change Mass Flow to 3600 kg/h and press Enter.
Input Data >> Compound Amounts	Now let us specify the feed stream compositions. Under Input Data, click on Compound Amounts tab.
Compound Amounts >> Basis >> Mole Fractions	Choose the Basis as Mole Fractions, if not already selected. By default, Mole Fractions is selected as Basis.
Carbon monoxide: 0.5	Now for Carbon monoxide, enter the Amount as 0.5 and press Enter.
Water: 0.5	For Water, type 0.5 and press Enter.
Hydrogen: 0	For Hydrogen, type 0 and press Enter.
Carbon dioxide: 0	Similarly, for Carbon dioxide, type 0 and press Enter.
Click Commit New Values (Accept)	At the bottom, click on Commit New Values (Accept) button.
	Next, we will define the Equilibrium Reaction.
Tools >> Reaction Manager Point to Chemical Reactions Manager	Under Tools, click on Reactions Manager. Chemical Reactions Manager window opens.
Chemical Reactions >> Add Reaction	Under Chemical Reactions tab, click on the green coloured Add Reaction button.
Click on Equilibrium	Then click on Equilibrium.
Point to Add New Equilibrium Reaction	Add New Equilibrium Reaction window opens.
Identification >> Name >> Water Gas Shift Reaction	Under Identification, enter the Name as Water Gas Shift Reaction.
Description >> Reaction of carbon monoxide and water vapor to form carbon dioxide and hydrogen	Let’s enter the Description. “Reaction of carbon monoxide and water vapor to form carbon dioxide and hydrogen.”
Point to Components/Stoichiometry	Next part is the table of Components/Stoichiometry.
Point to Name field	The first column Name shows the available components here.
Point to Molar Weight	The second column corresponds to its Molar Weight.
Point to Include	The next column is Include. Under Include, check all the check boxes.
Point to BC Check Carbon monoxide check box	The fourth column is BC. Under BC, check the Carbon monoxide check box as conversion is defined in terms of Carbon monoxide.
Point to Stoich. Coeff.	Next column is Stoich. Coeff. (stoichiometric coefficients)
Stoich. Coeff >> Carbon monoxide: -1, Water: -1, Hydrogen: 1, Carbon dioxide: 1	Under Stoic Coeff column, enter: -1 for Carbon monoxide -1 for Water 1 for Hydrogen and 1 for Carbon dioxide Then press Enter.
Point to Stoichiometry field	In the Stoichiometry field, we can see it shows OK. It means the reaction is balanced after entering the stoichiometric coefficients.
Point to Equation field	Here the Equation field shows the reaction equation.
Point to Equilibrium Reactions Parameters	Then comes Equilibrium Reactions Parameters.
Basis>> Fugacity	The Basis is already selected as fugacity.
Phase >> Vapor	Select Phase as Vapor.
Point to Equilibrium Constant (Keq)	Now, go to Equilibrium Constant (Keq).
	In an Equilibrium Reaction, the equilibrium constant can be defined in three different ways.
Point to Gibbs Energy of Reaction	First is Gibbs Energy of Reaction. If the equilibrium constant is unknown, it is calculated directly from Gibbs energy of reaction.
Point to T function	Second is T function. Here the equilibrium constant can be defined as a function of temperature. It is in the form of ln Keq = f(T).
Point to Constant value	Third is Constant value where the equilibrium constant is defined directly.
Select Gibbs Energy of Reaction	Here, we don't know the equilibrium constant directly or as a function of temperature. So, we will let it calculate from the Gibbs energy of reaction. Select Gibbs Energy of Reaction.
At the bottom, Click on OK. Close Chemical Reactions Manager window.	Click on OK at the bottom. And then close the Chemical Reactions Manager window.
	Now let us insert an Equilibrium Reactor to the flowsheet.
Go to Flowsheet Objects>>Filter List tab Click and drag Equilibrium Reactor to the flowsheet	Go to Flowsheet Objects. In the Filter List tab, type Equilibrium Reactor. Drag and drop Equilibrium Reactor to the flowsheet.
	Let us arrange it as required.
Type Equilibrium Reactor.	Next, name the reactor as Equilibrium Reactor.
	Now let’s insert two more material streams that exit the Equilibrium Reactor.
Click and Drag Material Stream to the flowsheet	To do that, let us drag one Material Stream to the flowsheet.
	Let us now arrange it.
Point to the stream.	We will leave that stream as unspecified.
Type Vapour Product	Then we will change the name of this stream to Vapour Product.
Click and drag Material Stream to the flowsheet	Next, we will insert another Material Stream.
	Let us once again arrange it.
Point to the stream.	Leave that stream as unspecified.
Type Liquid Product	And name this stream as Liquid Product.
Click and drag Energy Stream to the flowsheet	Next, we will insert one Energy Stream.
Type Energy.	And name this stream as Energy.
Click Equilibrium Reactor	We are now ready to specify the Equilibrium Reactor. So let’s click on it.
Point to the tab on the left.	On the left, we can see a tab displaying properties related to the Equilibrium Reactor.
Go to Connections >> Click on drop down arrow against Inlet Stream Select Feed.	Under Connections, click on the drop-down against Inlet Stream. And select Feed.
Click on drop down arrow against Outlet Stream 1 Select Vapour Product.	Next, click on the drop-down against Outlet Stream 1 and select Vapour Product.
Click on drop down arrow against Outlet Stream 2 Select Liquid Product.	Next, click on the drop-down against Outlet Stream 2 and select Liquid Product.
Click on the drop down against Energy Stream Select Energy.	Then click on the drop-down against Energy Stream and select Energy.
Hover mouse at Calculation Parameters	Now we will go to the next section, Calculation Parameters.
Reaction Set >> Default Set	Here, the first option is Reaction Set. This option is selected as Default Set.
Click drop down against Calculation Mode Select Define Outlet Temperature	Next, click on the drop-down against Calculation Mode. Select Define Outlet Temperature.
Outlet Temperature >> 500 K	Enter 500 K against Outlet Temperature.
	Now we will run the simulation.
Click Solve Flowsheet	So, click on Solve Flowsheet button on the toolbar.
Click Equilibrium Reactor	Once the calculation are complete, click on the Equilibrium Reactor in the flowsheet.
Point to Property Editor Window Hover mouse at Results	Go to the Property Editor Window of the Conversion Reactor. Locate the Results section.
Results >> General	Under the Reactions tab, check Extent. It is 20.0151. This is the extent of water gas shift reaction at 500 K.
Results >> Conversions	Now go to Conversions tab. We will look into the individual conversions of all the reactants. Here for Carbon monoxide, the conversion is 92.1194% and for Water it is 92.1194%.
Insert >> Master Property Table	Now, go to Insert menu and select Master Property Table.
Double click on Master Property Table	Double-click on the Master Property Table.
Point to Configure Master Property Table	Configure Master Property Table window opens.
Type Stream Wise Results - Equilibrium Reactor.	Enter Name as Stream Wise Results – Equilibrium Reactor.
Type Material Stream	Enter Object Type as Material Stream. By default, Material Stream is already selected. So we will not change it.
Object >> Liquid Product, Vapour Product and Feed	Under Properties to display, select Object as Feed, Vapour Product and Liquid Product.
Configure Master Property Table>> Property	Under Property, scroll down to see all the parameters. Now select the properties as Temperature Pressure Mass Flow Molar Flow Molar Fraction (Mixture) / Carbon monoxide Molar Flow (Mixture) / Carbon monoxide Molar Fraction (Mixture) / Water Molar Flow (Mixture) / Water Molar Fraction (Mixture) / Hydrogen Molar Flow (Mixture) / Hydrogen Molar Fraction (Mixture) / Carbon dioxide Molar Flow (Mixture) / Carbon dioxide
Close Configure Master Property Table window.	Let’s close this window.
Point to the Master Property Table Point to the reaction.	Move the Master Property Table for better visibility. Here we can see the corresponding results for Liquid Product, Vapour Product and Feed. The reaction is a Vapour Phase reaction.
Point to Liquid Product stream.	So, we can see that Liquid Product stream shows zero flow rate and composition.
	Let's summarize.
Slide Number 7 Summary	In this tutorial, we have learnt to Define an Equilibrium Reaction Simulate an Equilibrium Reactor Calculate Conversion percentage and Reaction extent
Slide Number 8 Assignment Compounds: Nitrogen (N2) Hydrogen (H2) Ammonia (NH3) Property Package: Peng-Robinson Inlet stream: Mass Flow: 1000 kg/h Mole Fraction(N2): 0.5 Mole Fraction(H2): 0.5 Mole Fraction(NH3): 0 Temperature: 425 degree C Pressure: 200 bar Reaction: N2 +3 H2 = 2 NH3 Reaction Temperature: 400 degree C	As an assignment, Repeat this simulation with different compounds and thermodynamics. Different feed conditions Different Calculation Parameters
Slide Number 9 About the Spoken Tutorial Project	Watch the video available at following link. http://spoken-tutorial.org/ It summarizes the Spoken Tutorial project.
Slide Number 10 Spoken Tutorial Workshops	The Spoken Tutorial Project Team Conducts workshops and Gives certificates. For more details, please write to us.
Slide Number 11 Forum Slide Do you have questions in this Spoken Tutorial? Please visit this site Choose the minute and second where you have the question. Explain your question briefly. Someone from the FOSSEE team will answer them.	Please post your times queries in this forum.
Slide Number 12 DWSIM Flowsheeting Project	The FOSSEE team coordinates conversion of existing flow sheets into DWSIM. We give honorarium and certificates. For more details, please visit this site.
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Slide Number 15 Acknowledgements	Spoken Tutorial and FOSSEE projects are funded by NMEICT, MHRD, Government of India.
Slide Number 16 Thanks	This tutorial is contributed by Kaushik Datta and Priyam Nayak. Thanks for joining.

Contributors and Content Editors

Kaushik Datta