View source for DWSIM/C2/Equilibrium-Reactor/English


{|border=1
||'''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) + H<sub>2</sub>O (g) ⇔ H<sub>2</sub> (g) + CO<sub>2</sub> (g)''' 


'''Inlet Stream: ''' 


Mass Flow: 3600 kg/h 

Mole Fraction(CO): 0.5 

Mole Fraction(H<sub>2</sub>O): 0.5 

Mole Fraction(H<sub>2</sub>): 0 

Mole Fraction(CO<sub>2</sub>): 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 P'''roperties 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 (N<sub>2</sub>) 

Hydrogen (H<sub>2</sub>) 

Ammonia (NH<sub>3</sub>) 


'''Property Package: '''Peng-Robinson 


'''Inlet stream:''' 


Mass Flow: 1000 kg/h 

Mole Fraction(N<sub>2</sub>): 0.5 

Mole Fraction(H<sub>2</sub>): 0.5 

Mole Fraction(NH<sub>3</sub>): 0 

Temperature: 425 degree C 

Pressure: 200 bar 

Reaction: '''N<sub>2</sub> +3 H<sub>2</sub> <nowiki>= 2 NH</nowiki><sub>3'''</sub> 

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. 

|- 
| | '''Slide Number 13'''
'''TextBook Companion Project''' 
| | The '''FOSSEE''' team coordinates coding of solved examples of popular books. 

We give honorarium and certificates. 

For more details, please visit this site. 

|- 
| | '''Slide Number 14'''
'''Lab Migration Project''' 
| | The '''FOSSEE''' team helps migrate commercial simulator labs to '''DWSIM.''' 

We give honorarium and certificates. 

For more details, please visit this site. 

|- 
| | '''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. 
|-

|}