Difference between revisions of "DWSIM/C2/Equilibrium-Reactor/English"

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Revision as of 12:31, 8 November 2018

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.

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.

Contributors and Content Editors

Kaushik Datta

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