Reactors¶

Conversion Reactor¶

The Conversion Reactor is used to calculate the mole fraction of components at outlet stream when the conversion of base component for the reaction is defined.

The conversion reactor model have following connection ports:

Two Material Streams: feed and outlet stream

One Energy Stream: heat added

To simulate a conversion reactor, following calculation parameters must be provided:

Calculation Mode CalcMode

Outlet Temperature Tdef (If calculation mode is Define_Out_Temperature)

Number of Reactions Nr

Base Component BC_r

Stoichiometric Coefficient of Components in Reaction Coef_cr

Conversion of Base Component X_r

Pressure Drop Pdel

All the above variables are of type parameter Real except the first one (CalcMode) which is of type parameter String. It can have either of the sting values among following:

Isothermal: If the reactor is operated isothermally

Define_Out_Temperature: If the reactor is operated at specified outlet temperature

Adiabatic: If the reactor is operated adiabatically

During simulation, their values can specified directly under Reactor Specifications by double clicking on the reactor model instance.

Simulating a Conversion Reactor¶

Consider the following problem statement to be simulated using Conversion Reactor:

Component System: Ethyl Acetate, Water, Acetic Acid, Ethanol

Thermodynamics: NRTL

Material Stream Information

Molar Flow Rate: 100 mol/s

Mole Fraction (Ethyl Acetate): 0

Mole Fraction (Water): 0

Mole Fraction (Acetic Acid): 0.4

Mole Fraction (Ethanol): 0.6

Pressure: 101325 Pa

Temperature: 300 K

Simulate a conversion reactor where Acetic Acid reacts with Ethanol to form Ethyl Acetate and Water. The conversion of acetic acid is 30%. Assume the reactor to be operated isothermally.

Below listed points are the step by step explaination as to how to create and simulate this conversion reactor example.

Create a package named ConversionReactor.

Create a model named MS inside ConversionReactor. This is to extend MaterialStream model.
Extend the model MaterialStream and necessary property method from ThermodynamicPackages
extends Simulator.Streams.MaterialStream;
extends Simulator.Files.ThermodynamicPackages.NRTL;
Create another new model named ConvReactor inside ConversionReactor. This is to extend ConversionReactor model.
Extend the model ConversionReactor from UnitOperations package.
extends Simulator.UnitOperations.ConversionReactor;
Extend the ConversionReaction model from ReactionManager package available under Models under Files package.
extends Simulator.Files.Models.ReactionManager.ConversionReaction;
Create another new model named ConvReactSimulation inside ConversionReactor.
Similar to the MaterialStream example model, import ChemsepDatabase and create variables for the compounds which are to be used from ChemsepDatabase.
import data = Simulator.Files.ChemsepDatabase;
parameter data.Ethylacetate etac;
parameter data.Water wat;
parameter data.Aceticacid aa;
parameter data.Ethanol eth;
Define variables for Number of components Nc and component array C. Also assign the variables created for the compounds to the component array.
parameter Integer Nc = 4;
parameter data.GeneralProperties C[Nc] = {etac, wat, aa, eth};
10. Now, create two instances of the MaterialStream model MS as we require two material streams which will go as input and comes out as output. To do this, open diagram view of test model, drag & drop MS twice as shown in fig. Name the instances as S1 and S2.

Now, create an instance of the ConversionReactor model conv_react. Switch to the diagram view of test model, drag & drop conv_react. A pop up will appear asking the name of the component. Enter the name as B1.

12. Now double click on S1. Component Parameters window opens. Go to Stream Specifications tab. There are two parameter Nc and C for which the values are to be entered. As the value for Nc and C are already declared earlier in step 6 while defining the variables, these variables are passed here instead of the values. Repeat this for the other material stream.

13. Now double click on B1. Component Parameters window opens. Go to Reactor Specifications tab and enter the values for parameters as mentioned below:

Nc and C can be entered same as material stream

CalcMode represents the operation mode for conversion reactor. Currently conversion reactor support three different modes of operation which are Isothermal,Adiabatic and Defined Outlet Temperature. As per the problem statement, Isothermal is to be used here. So enter "Isothermal".
Go to Reactions tab and enter the reaction details as mentioned below:

X{r} represents the reaction conversion. As per the problem statement enter the value as {0.3}

Nr represents the number of reaction. Enter the value as 1

BC_r represents the base component for the reaction. Enter the corresponding component index from variable C[Nc] which represents the base component. Here, Acetic acid is the base component, so enter the value as {3}

Coef_cr represents the stoichiometric coefficients of the components in the reaction. Enter the value as {{1}, {1}, {-1}, {-1}}
Switch to text view. Following lines of code will be autogenrated
Simulator.Examples.ConversionReactor.MS S1(Nc = Nc, C = C) annotation( ...);
Simulator.Examples.ConversionReactor.MS S2(Nc = Nc, C = C) annotation( ...);
Simulator.Examples.ConversionReactor.ConvReactor B1(Nc = Nc, C = C, Nr = 1, BC_r = {3}, Coef_cr = {{1}, {1}, {-1}, {-1}}, X_r = {0.3}, CalcMode = "Isothermal", Tdef = 300) annotation( ...);
Now, connect the streams with unit operations. For this, switch back to Diagram view.
Switch to text view. Following lines of code will be autogenrated under equation section
connect(B1.Out, S2.In) annotation( ...);
connect(S1.Out, B1.In) annotation( ...);
Specify the pressure, temperature, component mole fractions and molar flow rate for the inlet material stream
S1.P = 101325;
S1.T = 300;
S1.x_pc[1, :] = {0, 0, 0.4, 0.6};
S1.F_p[1] = 100;
This completes the ConversionReactor package. Now click on Simulate button to simulate the ConvReactSimulation model. Switch to Plotting Perspective to view the results.
Note

You can also find this package named ConversionReactor in the Simulator library under Examples package.

Equilibrium Reactor¶

The Equilibrium Reactor is used to calculate the mole fraction of components at outlet stream when the equilibrium constant of the reaction is defined.

The equilibrium reactor model have following connection ports:

Two Material Streams: feed and outlet stream

One Energy Stream: heat added

To simulate an equilibrium reactor, following calculation parameters must be provided:

Calculation Mode Mode

Reaction Basis Basis

Reaction Phase Phase

Calculation Mode Mode

Outlet Temperature Tdef (If calculation mode is OutletTemperature)

Pressure Drop Pdel

Number of Reactions Nr

Stoichiometric Coefficient of Components in Reaction Coef_cr

Mode of specifying Equilibrium Constant Rmode

Equilibrium Constant Kg (If Equilibrium Constant mode is ConstantK)

Temperature function coefficients: A and ``B (If Equilibrium Constant mode is Tempfunc)

Among the above variables, first one CalcMode is of type parameter String. It can have either of the sting values among following:

Isothermal: If the reactor is operated isothermally

OutletTemperature: If the reactor is operated at specified outlet temperature

Adiabatic: If the reactor is operated adiabatically

Mode of specifying Equilibrium Constant Rmode is also of type parameter String. It can have either of the sting values among following:

ConstantK: If the equilibrium constant is defined directly

Tempfunc: If the equilibrium constant is to be calculated from given function of temperature

The other variables are of type parameter Real. During simulation, their values can specified directly under Reactions tab by double clicking on the reactor model instance.

Simulating an Equilibrium Reactor¶

Consider the following problem statement to be simulated using Conversion Reactor:

Component System: Hydrogen, Carbon Monoxide, Methanol

Thermodynamics: Raoult’s Law

Material Stream Information

Molar Flow Rate: 27.7778 mol/s

Mole Fraction (Hydrogen): 0

Mole Fraction (Carbon Monoxide): 0

Mole Fraction (Methanol): 0

Pressure: 101325 Pa

Temperature: 366.5 K

Simulate an equilibrium reactor where Hydrogen reacts with Carbon Monoxide to form Methanol. The equilibirum constant is considered to be 0.5 and is defined on the basis of activity. Assume the reactor to be operated isothermally and the reaction to be taking place in vapor phase.

Below listed points are the step by step explaination as to how to create and simulate this equilibrium reactor example.

Create a package named EquilibriumReactor.

Create a model named MS inside EquilibriumReactor. This is to extend MaterialStream model.
Extend the model MaterialStream and necessary property method from ThermodynamicPackages
extends Simulator.Streams.MaterialStream;
extends Simulator.Files.ThermodynamicPackages.RaoultsLaw;
Create another new model named EqReactorSimulation_Ex1 inside EquilibriumReactor.
Similar to the MaterialStream example model, import ChemsepDatabase and create variables for the compounds which are to be used from ChemsepDatabase.
import data = Simulator.Files.ChemsepDatabase;
parameter data.Hydrogen hyd;
parameter data.Carbonmonoxide com;
parameter data.Methanol meth;
Define variables for Number of components Nc and component array C. Also assign the variables created for the compounds to the component array.
parameter Integer Nc = 3;
parameter data.GeneralProperties C[Nc] = {hyd,com,meth};
Now, create two instances of the MaterialStream model MS as we require two material streams which will go as input and comes out as output. To do this, open diagram view of EqReactorSimulation_Ex1 model, drag & drop MS twice as shown in fig. Name the instances as S1 and S2.

Now, Drag and drop the EquilibriumReactor model available under UnitOperations. Name the instance as Eqreactor.
9. Now double click on Inlet. Component Parameters window opens. Go to Stream Specifications tab. There are two parameter Nc and C for which the values are to be entered. As the value for Nc and C are already declared earlier in step 6 while defining the variables, these variables are passed here instead of the values. Repeat this for the other material stream.

10. Now double click on B1. Component Parameters window opens. Go to Reactor Specifications tab and enter the values for parameters as mentioned below:

Nc and C can be entered same as material stream

CalcMode represents the operation mode for equilibrium reactor. Currently, equilibrium reactor support three different modes of operation which are Isothermal,Adiabatic and Defined Outlet Temperature. As per the problem statement, Isothermal is to be used here. So enter "Isothermal".
Go to Reactions tab and enter the reaction details as mentioned below:

Phase represents the reaction phase. Currently, the equilibrium reactor support two phases: vapour and liquid. As per the problem statement, it’s a vapour phase reaction. So enter the Phase as Vapour.

Basis represents the basis on which the equilibrium constant is defined. Currently, the equilibrium reactor support three basis: activity, mole fraction and partial pressure. As per the problem statement, the equilibrium constant is defined on basis of activity. SO enter the Basis as Activity.

Coef_cr represents the stoichiometric coefficients of the components in the reaction. Enter the value as {{1}, {1}, {-1}, {-1}}.

Rmode represents the different modes by which the equilibrium constant an be defined. Currently, equilibrium reactor supports two modes: Constant K and K as a function of temperature. As per the problem statement, equilibirum constant value is given. So enter Rmode as ConstantK.

Kg represents the equilibrium constant value. Enter the value as {0.5}.
Switch to text view. Following lines of code will be autogenrated
Simulator.Examples.EquilibriumReactor.MS S1(Nc = Nc, C = C) annotation( ...);
Simulator.Examples.EquilibriumReactor.MS S2(Nc = Nc, C = C) annotation( ...);
Simulator.UnitOperations.EquilibriumReactor B1(Basis = "Activity",C = C, Coef_cr = {{-2}, {-1}, {1}}, Kg = {0.5}, Mode = "Isothermal", Nc = Nc, Phase = "Vapour", Rmode = "ConstantK") annotation( ...);
Now, connect the streams with unit operations. For this, switch back to Diagram view.
Switch to text view. Following lines of code will be autogenrated under equation section
connect(S1.Out, B1.In) annotation( ...);
connect(B1.Out, S2.In) annotation( ...);
Specify the pressure, temperature, component mole fractions and molar flow rate for the inlet material stream
S1.T = 366.5;
S1.P = 101325;
S1.F_p[1] = 27.7778;
S1.x_pc[1, :] = {0.667,0.333,0};
This completes the EquilibriumReactor package. Now click on Simulate button to simulate the EqReactorSimulation_Ex1 model. Switch to Plotting Perspective to view the results.
Note

You can also find this example named EquilibriumReactor in the Simulator library under Examples package.

Plug Flow Reactor¶

The Plug Flow Reactor (PFR) is used to calculate the mole fraction of components at outlet stream when the reaction kinetics is defined.

The plug flow reactor model have following connection ports:

Two Material Streams: feed and outlet stream

One Energy Stream: heat added

To simulate a plug flow reactor, following calculation parameters must be provided:

Calculation Mode Mode

Reaction Basis Basis

Reaction Phase Phase

Outlet Temperature Tdef (If calculation mode is Define Outlet Temperature)

Number of Reactions Nr

Base Component Base_C

Stoichiometric Coefficient of Components in Reaction Coef_cr

Reaction Order DO_cr

Pre-exponential Factor Af_r

Activation Energy Ef_r

Pressure Drop Pdel

Among the above variables, first three variables are of type parameter String. First one, Calculation Mode Mode can have either of the sting values among the following:

Isothermal: If the reactor is operated isothermally

Define Outlet Temperature: If the reactor is operated at specified outlet temperature

Adiabatic: If the reactor is operated adiabatically

Second one, Reaction Basis Basis can have either of the string values among the following:

Molar Concentration: If the reaction rate is defined in terms of Molar Concentration

Mass Concentration: If the reaction rate is defined in terms of Mass Concentration

Molar Fractions: If the reaction rate is defined in terms of Molar Fractions

Mass Fractions: If the reaction rate is defined in terms of Mass Fractions

Third one, Reaction Phase Phase, can have either of the string values among the following:

Mixture: If the reaction is a mixed phase reaction

Liquid: If the reaction is a liquid phase reaction

Vapour: If the reaction is a vapour phase reaction

The other variables are of type parameter Real. During simulation, their values can specified directly under Reactor Specifications and Reactions by double clicking on the PFR model instance.

Simulating a Plug Flow Reactor¶

Consider the following problem statement to be simulated using Conversion Reactor:

Component System: Hydrogen, Carbon Monoxide, Methanol

Thermodynamics: Raoult’s Law

Material Stream Information

Molar Flow Rate: 27.7778 mol/s

Mole Fraction (Hydrogen): 0

Mole Fraction (Carbon Monoxide): 0

Mole Fraction (Methanol): 0

Pressure: 101325 Pa

Temperature: 366.5 K

Simulate an equilibrium reactor where Hydrogen reacts with Carbon Monoxide to form Methanol. The equilibirum constant is considered to be 0.5 and is defined on the basis of activity. Assume the reactor to be operated isothermally and the reaction to be taking place in vapor phase.

Below listed points are the step by step explaination as to how to create and simulate this equilibrium reactor example.

Create a package named PFR.

Create a model named MS inside PFR. This is to extend MaterialStream model.
Extend the model MaterialStream and necessary property method from ThermodynamicPackages
extends Simulator.Streams.MaterialStream;
extends Simulator.Files.ThermodynamicPackages.RaoultsLaw;
Create another new model named PFRSimulation inside PFR.
Similar to the MaterialStream example model, import ChemsepDatabase and create variables for the compounds which are to be used from ChemsepDatabase.
import data = Simulator.Files.ChemsepDatabase;
parameter data.Ethyleneoxide eth;
parameter data.Ethyleneglycol eg;
parameter data.Water wat;
Define variables for Number of components Nc and component array C. Also assign the variables created for the compounds to the component array.
parameter Integer Nc = 3;
parameter data.GeneralProperties C[Nc] = {eth, wat, eg};
Now, create two instances of the MaterialStream model MS as we require two material streams which will go as input and comes out as output. To do this, open diagram view of PFRSimulation` model, drag & drop ``MS twice as shown in fig. Name the instances as S1 and S2.

Now, Drag and drop the PFR model available under PFR package under UnitOperations. Name the instance as B1.
9. Now double click on S1. Component Parameters window opens. Go to Stream Specifications tab. There are two parameter Nc and C for which the values are to be entered. As the value for Nc and C are already declared earlier in step 6 while defining the variables, these variables are passed here instead of the values. Repeat this for the other material stream.

10. Now double click on B1. Component Parameters window opens. Go to Reactor Specifications tab and enter the values for parameters as mentioned below:

Nc and C can be entered same as material stream

Mode represents the operation mode for equilibrium reactor. Currently, plug flow reactor support three different modes of operation which are Isothermal,Adiabatic and Defined Outlet Temperature. As per the problem statement, Isothermal is to be used here. So enter "Isothermal".

Pdel represents the pressure drop across the PFR. Enter the value as 90.65.
Go to Reactions tab and enter the reaction details as mentioned below:

Phase represents the reaction phase. Currently, the equilibrium reactor support two phases: vapour and liquid. As per the problem statement, it’s a vapour phase reaction. So enter the Phase as Vapour.

Basis represents the basis on which the equilibrium constant is defined. Currently, the equilibrium reactor support three basis: activity, mole fraction and partial pressure. As per the problem statement, the equilibrium constant is defined on basis of activity. SO enter the Basis as Activity.

Nr represents the number of reactions. Enter the value as 1.

Bc_r represents the base component of the reaction.

Coef_cr represents the stoichiometric coefficients of the components in the reaction. Enter the value as {{1}, {1}, {-1}, {-1}}.

Rmode represents the different modes by which the equilibrium constant an be defined. Currently, equilibrium reactor supports two modes: Constant K and K as a function of temperature. As per the problem statement, equilibirum constant value is given. So enter Rmode as ConstantK.

Kg represents the equilibrium constant value. Enter the value as {0.5}.
Switch to text view. Following lines of code will be autogenrated
Simulator.Examples.EquilibriumReactor.ms Inlet(Nc = Nc, C = C) annotation( ...);
Simulator.Examples.EquilibriumReactor.ms Outlet(Nc = Nc, C = C) annotation( ...);
Simulator.UnitOperations.EquilibriumReactor Eqreactor(Basis = "Activity",C = C, Coef_cr = {{-2}, {-1}, {1}}, Kg = {0.5}, Mode = "Isothermal", Nc = Nc, Phase = "Vapour", Rmode = "ConstantK") annotation( ...);
Now, connect the streams with unit operations. For this, switch back to Diagram view.
Switch to text view. Following lines of code will be autogenrated under equation section
connect(Inlet.Out, Eqreactor.In) annotation( ...);
connect(Eqreactor.Out, Outlet.In) annotation( ...);
Specify the pressure, temperature, component mole fractions and molar flow rate for the inlet material stream
Inlet.T = 366.5;
Inlet.P = 101325;
Inlet.F_p[1] = 27.7778;
Inlet.x_pc[1, :] = {0.667,0.333,0};
This completes the EquilibriumReactor package. Now click on Simulate button to simulate the EqRxr model. Switch to Plotting Perspective to view the results.

Note

You can also find this example named EquilibriumReactor in the Simulator library under Examples package.