DWSIM/C3/Heterogeneous-Catalytic-Reaction/English

Visual Cue	Narration
Slide Number 1 Title Slide	Welcome to this tutorial on Simulating a PFR using Heterogeneous Catalytic Reaction in DWSIM.
Slide Number 2 Learning Objective	In this tutorial, we will learn to: Define a Heterogeneous Catalytic reaction Define parameters for Plug Flow Reactor required to simulate a HCR Calculate Conversion and Residence time for HCR in a PFR
Slide Number 3 System Requirements	To record this tutorial, I am using DWSIM 5.6 (Classic UI) Update 8 and Windows 10 The process demonstrated in this tutorial is identical in other OS also such as- Ubuntu 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 Number 5 Prerequisite Tutorials and Files https:\\spoken-tutorial.org	The prerequisite tutorials are available on this website. You can access these tutorials and all the associated files from this site.
Slide Number 6 Problem Statement Reaction: CH4 + H2O ⇔ 3H2 + CO Inlet Stream: Mass Flow: 300 kg/h Mole Fraction(CH4): 0.4975 Mole Fraction(H2O): 0.4975 Mole Fraction(H2): 0.005 Temperature: 730 degree C Pressure: 1.01325 bar Property Package: Peng Robinson(PR) PFR Dimensions: Volume: 1 m3, length: 1 m	We will develop a flowsheet to determine the exit composition from an Isothermal PFR with Heterogeneous Catalytic Reaction. Here we give Inlet stream conditions, Property package and Reactor Parameters.
Slide Number 7 Catalyst Properties: Loading: 0.386 kg/m3 Particle Diameter: 0.002 m Void Fraction: 0.4 Gas Constant: R = 8.314 J/mol-K	Next, we give the Catalyst properties and Gas constant.
Slide Number 8 Reaction Rate and Coefficients: R1 = [k1/PH22.5 {PCH4 PH2O - PH23 PCO / K1}] / DEN2 Reaction Rate k1 = 4.22 * 10 15 exp (- 240100/RT) K1 = exp (30.42 - 27106/T) DEN = 1 + KCH4 PCH4 + KCO PCO + KH2 PH2 + KH2O PH2O/PH2	Now we give the reaction rate and its coefficients.
Slide Number 9 Reaction Rate Coefficients k1 = 6.65 * 10-4 exp (38280/RT) k1 = 1.77 * 105 exp (- 88680/RT) k1 = 6.12 * 10-9 exp (82920/RT) k1 = 8.23 * 10-5 exp (70650/RT)	Here we give the reaction rate coefficients.
	Before we start the simulation, we will simplify the rate expression.
	We will substitute the coefficients in the rate for the numerator and denominator separately. This will be helpful when we have to enter the reaction rate for Heterogeneous Catalytic reaction.
	In the rate expression, we will assign the variables for partial pressure of reactants and products.
Slide Number 10 Reactants: R PCH4: R1, PH2O: R2 Products: P PH2: P1, PCO: P2	R corresponds to reactants. Partial pressure of Methane(CH4) is R1 and Water(H2O) is R2. P corresponds to products. So the partial pressure of Hydrogen(H2) is P1 and Carbon monoxide(CO) is P2.
Slide Number 11 Numerator of R1 = k1/PH22.5 {PCH4 PH2O - PH23 PCO / K1} Substituting for k1, PH2, PCH4, PH3, PCO and K1, we get 4.22E+15*exp(-240100/(8.314*T))/P12.5*((R1*R2)-(P13*P2)/(exp(30.42-27106/T)))	The numerator term in the rate expression is this. Substituting the values of k1, K1 and partial pressure terms, the numerator becomes like this.
Slide Number 12 Denominator of R1 = [1 + KCH4 PCH4 + KCO PCO + KH2 PH2 + KH2O PH2O/PH2] 2 Substituting for KCH4, PCH4, KCO, PCO, KH2, PH2, KH2O and PH2O, we get (1+6.65E-4*exp(38280/(8.314*T))*R1+8.23E-5*exp(70650/(8.314*T))*P2+6.12E-9*exp(82900/(8.314*T))*P1+1.77E+5*exp(-88680/(8.314*T))*R2/P1)^2	The denominator term in the rate expression is this. Substituting the values of KCH4, KCO, KH2, KH2O and partial pressure terms, the denominator becomes like this.
	We have simplified the rate expression to be entered in DWSIM. Now we will start the simulation.
File >> New Steady-state Simulation	I have already opened DWSIM. 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 at the bottom.	Click on Next button at the bottom.
	First, we will add the compounds.
Type Methane in the Search tab ChemSep database >> Methane Check the checkbox under column Added	In the Compounds Search tab, type Methane. Select Methane from ChemSep database.
Type Water in the Search tab	Next, add Water from ChemSep database.
Type Hydrogen in the Search tab	Then, add Hydrogen from ChemSep database.
Type Carbon monoxide in the Search tab	Next, add Carbon monoxide from ChemSep database.
Type Carbon dioxide in the Search tab	Next, add Carbon dioxide from ChemSep database. Now, all the compounds are added.
Click on Next button at the bottom.	Click on Next button at the bottom.
Point to Property Packages	Now comes Property Packages.
Property Packages >> Available Property Package Double click on Peng-Robinson (PR)	From Available Property Packages list, double click on Peng-Robinson (PR) option.
Click on Next button at the bottom.	Then click on the Next button at the bottom.
Point to System of Units	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 the Finish button.
Click on Maximize button	Let us maximize the simulation window.
Cursor on the simulation window.	Now let's insert a feed stream that enters the Reactor.
Point to Streams.	At the bottom of the main simulation window, go to Streams.
Click and drag Material Stream to the flowsheet	From the displayed list, drag and drop a Material Stream to the Flowsheet.
Click MSTR-000	Click on the material stream named MSTR-000.
Type Feed	Let’s change the name of this stream to Feed.
	Now we will specify the Feed stream properties.
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 >> 730 C Press Enter	Change Temperature to 730 degree C and press Enter.
Stream Conditions >> Pressure >> 1.01325 bar Press Enter	Change Pressure to 1.01325 bar and press Enter.
Stream Conditions >> Mass Flow >> 300 kg/h Press Enter	Change Mass Flow to 300 kg/h and press Enter.
Input Data >> Compound Amounts	Now let us specify the Feed stream compositions. For this under Input Data click on Compound Amounts tab.
Basis >> Mole Fractions	Choose the Basis as Mole Fractions, if not already selected. By default, Mole Fractions is already selected as Basis.
Methane: 0.4975	Now for Methane, enter the Amount as 0.4975 and press Enter.
Water: 0.4975	For Water, enter 0.4975 and press Enter.
Hydrogen: 0.005	For Hydrogen, enter 0.005 and press Enter.
Carbon monoxide: 0	For Carbon monoxide, enter 0 and press Enter.
Carbon dioxide: 0	For Carbon dioxide, enter 0 and press Enter.
Click Accept Changes button	On the right, click on the Accept Changes button.
	Now we will define the Heterogeneous Catalytic 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 Heterogeneous Catalytic	Click on Heterogeneous Catalytic.
Point to Heterogeneous Catalytic Reaction	Heterogeneous Catalytic Reaction window opens.
Identification >> Name >> Steam Reforming	Under Identification, enter the Name as Steam Reforming.
Description >> Catalytic Reaction for Steam Reforming	Next, type the Description as, “Catalytic Reaction for Steam Reforming”
Point to Components and Stoichiometry	Next part is a table of Components and Stoichiometry.
Point to Name field	First column Name, shows the available components here.
Point to Molar Weight	Second column corresponds to its Molar Weight.
Point to Heat of Formation	Third column corresponds to its Heat of Formation.
Point to Include	Next column is Include. Under Include, check the check boxes against Methane, Water, Hydrogen and Carbon monoxide.
	Carbon dioxide doesn’t take part in this reaction. We will keep it unchecked.
Point to BC Check Methane check box	Fourth column is BC. Under BC, check the Methane check box as Methane is the base component.
Point to SC	Next column is SC (stoichiometric coefficient)
Stoich. Coeff >> Methane: -1, Water: -1 Hydrogen: 3, Carbon monoxide: 1, Carbon dioxide: 0'	Under SC column, enter -1 for Methane -1 for Water 3 for Hydrogen 1 for Carbon monoxide 0 for Carbon dioxide Then press Enter.
Point to Stoichiometry field	In the Stoichiometry field, we can see it is showing OK.
Point to Equation field	Here the Equation field shows the reaction equation.
Point to Heterogeneous Kinetic Reaction Parameters	Next part is Heterogeneous Kinetic Reaction Parameters.
Basis >> Partial Pressures	Select Basis as Partial Pressures.
Phase >> Vapor	Select Phase as Vapor.
Leave Tmin and Tmax unchanged.	We will leave Tmin and Tmax field as unchanged.
	Now we will specify the reaction rate.
Point to Reaction Rate(Base Component)	Go to Reaction Rate (Base Component) = Numerator/Denominator.
Point to Numerator and Denominator field.	The reaction rate is to be entered separately as Numerator and Denominator. We have already simplified the Numerator and Denominator part separately.
Point to Numerator Type 4.22E+15*exp(-240100/(8.314*T))/P1^2.5*((R1*R2)-(P1^3*P2)/(exp(30.42-27106/T)))	We will enter the Numerator part first. Type the equation as shown here.
Point to Denominator Type (1+6.65E-4*exp(38280/(8.314*T))*R1+8.23E-5*exp(70650/(8.314*T))*P2+6.12E-9*exp(82900/(8.314*T))*P1+1.77E+5*exp(-88680/(8.314*T))*R2/P1)^2	Now we will enter the Denominator part. Type the equation as shown here.
	Now we will specify the units for Amount and Velocity.
Amount Unit >> atm	Select Amount Unit as atm from the dropdown. The Reaction Rate is expressed in terms of Partial Pressure, whose unit is atm.
Velocity Unit >> kmol/[kg.h]	From the drop-down select Velocity Unit as kmol/[kg.h]. This is the unit for the Reaction Rate.
Click OK	Click on the OK button at the bottom.
Click on Flowsheet	Now go to the Flowsheet area.
	We will use a Plug Flow Reactor for the simulation.
Cursor to Reactors tab	At the bottom of the main simulation window, go to Reactors tab.
Click and drag a Plug-Flow Reactor(PFR) to the flowsheet	Drag and drop a Plug-Flow Reactor(PFR) to the flowsheet area.
	Let us arrange it as required.
	And then let us insert one Output Stream.
Click and drag Material Stream to the flowsheet	To do that let us drag one Material Stream.
	Let us once again arrange it in the flowsheet.
	Leave that stream as unspecified.
Type Product	We will change the name of this stream to Product.
Click and drag Energy Stream to the flowsheet	Let us now insert one Energy Stream.
Type Energy.	Name this stream as Energy.
Click Plug-Flow Reactor (PFR)	We are now ready to specify the Plug-Flow 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 PFR.
Go to aConnections Click on drop down arrow against Inlet Stream Select Feed.	Under Connections, click on the drop down against Inlet Stream. Select Feed.
Click on drop down arrow against Outlet Stream Select Product.	Click on the drop down against Outlet Stream and select Product.
Click on the drop down against Energy Stream Select Energy.	Click on the drop down against Energy Stream and select Energy.
Hover mouse at Calculation Parameters	Now, Go to the Calculation Parameters.
Reaction Set >> Default Set	In this section, first option is Reaction Set. By default, it is Default Set. Since we have only one reaction, we leave it as it is.
Click drop down against Calculation Mode Select Isothermic	Click on the drop down against Calculation Mode and select Isothermic.
Reactor Volume >> 1 m3 Press Enter	Click on the field against Reactor Volume and enter 1 m3. and press Enter.
Reactor Length >> 1 m Press Enter	Click on the field against Reactor length and enter it as 1 m. Then press Enter.
Catalyst Loading >> 0.386 kg/m3 Press Enter	Click on the field against Catalyst Loading and enter it as 0.386 kg/m3. and press Enter.
Catalyst Particle Diameter >> 2 mm Press Enter	Click on the field against Catalyst Particle Diameter and enter it as 2 mm. and press Enter.
Catalyst Void Fraction >> 0.4 Press Enter	Click on the field against Catalyst Void Fraction and enter it as 0.4. Then press Enter.
	Wait for a few seconds. The flowsheet is getting simulated.
	Once again, we will run the simulation.
Click Solve Flowsheet	To do this, click on Solve Flowsheet button.
Click Plug-Flow Reactor	When calculations are completed, click on the PFR in the Flowsheet.
Hover mouse at Results	Locate Results section.
Results >> General	Under General tab, Check Residence time. It is 0.00068 h.
Results >> Conversions	Under Conversions tab, check conversion for both the reacting compounds. For Methane, the conversion is 80.67% and for Water, it is 80.67%.
Insert >> Master Property Table	To check the material balances, go to Insert option from the toolbar. Select Master Property Table.
Double click on Master Property Table Point to Configure Master Property Table	Double click on the Master Property Table to edit it. Configure Master Property Table window opens.
Type Stream Wise Results – Heterogeneous Catalytic Reaction	Enter the Name as Stream Wise Results – Heterogeneous Catalytic Reaction.
Type Material Stream	Type Object Type as Material Stream. By default, Material Stream is already selected. So we will not change it.
Object >> Feed and Product	Under Properties to display, select Object as Feed and Product.
Configure Master Property Table>> Property	Under Property, select the properties as Temperature Pressure Mass Flow Molar Flow Molar Flow (Mixture) / Methane Mass Flow (Mixture) / Methane Molar Flow (Mixture) / Water Mass Flow (Mixture) / Water Molar Flow (Mixture) / Hydrogen Mass Flow (Mixture) / Hydrogen Molar Flow (Mixture) /Carbon monoxide Mass Flow (Mixture) / Carbon monoxide Molar Flow (Mixture) / Carbon dioxide and Mass Flow (Mixture) / Carbon dioxide
Close this window.	Close this window.
Point to the results.	Move the Master Property Table for better visibility. Here we can see the corresponding results for Product and Feed.
	Let's summarize.
Slide Number 13 Summary	In this tutorial, we have learnt to Define a Heterogeneous Catalytic reaction Define parameters for Plug Flow Reactor required to simulate a HCR Calculate Conversion and Residence time for HCR in a PFR
Slide Number 14 Assignment Water Gas Shift Reaction: CO + H2O ⇔ H2 + CO2 R2 = [k2/PH2 {PCO PH2O - PH2 PCO2 / K2}] / DEN2 k2 = 1.96 * 10 6 exp (- 67130/RT) K2 = exp (-3.798 + 4160/T)	As an assignment, Add two more Heterogeneous Catalytic Reactions for the existing PFR system. Feed Stream conditions and Plug-Flow Reactor parameters remain unchanged.
Slide Number 15 Assignment Overall Reaction: CH4 + 2H2O ⇔ 4H2 + CO2 R3 = [k3/PH23.5 {PCH4 PH2O2 - PH24 PCO2 / K3}] / DEN2 k3 = 1.02 * 10 15 exp (- 243900/RT) K3 = exp (34.218 - 31266/T)	Here we give the reaction rates and its coefficients.
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Slide Number 22 Acknowledgements	Spoken Tutorial and FOSSEE projects are funded by NMEICT, MHRD, Government of India.
Slide Number 23 Thanks	This tutorial is contributed by Kaushik Datta and Priyam Nayak. Thanks for joining.

Contributors and Content Editors

Kaushik Datta, Nancyvarkey