EXPERIMENT 6

REACTION IN A PLUG FLOW REACTOR

Problem Statement

A PFR of radius 0.1m and height 1m is used for a reaction (oxidation of o-xylene) of the type

A+B C+D

Parameters

1. A = 8.922 mol/ m3Pa2s 8. dHrx = -1125924 J/mol

2. E = 112971 J/mol 9. Ke = 0.78 W/m K
3. ViA = 2.85 m/s 10. Cp = 1150 J/kg K
4. R = 8.314 J/mol.K 11. he = 156 W/m2K
5. CA0 = 0.24 mol/ m3 12. TA =620 K
6. CB0 = 4.129 mol/m3 13. T0 = 610 K
7. r = 0.1 m 14. P = 1.013e5 Pa
Variables
1. k = A*exp(-E/RT)
2. rA = k*((R*T)^2)*CA*CB
3. ρ = (P/R.T0)*(28.8[s/mol])
Obtain :

1. Temperature surface plot

2. Temperature profile at :
a) r = 0 b) r = 0.025 c) r = 0.05 d) r = 0.075 e) r = 0.1
3. Temperature profile at :
a) z = 0 b) z = 0.25 c) z = 0.5 d) z = 0.75 e) z = 1
4. Effect of Kc on radial temperature profile
5. Conversion profile at axial symmetry.
Theory:

For a general reaction

aA+bBcC+dD

Rate of disappearance of A (-rA) depends on temperature and concentration of reactants, and

the equation that relates –rA to the species concentrations is called the kinetic expression or rate
law. Power law model is one of the most common rate law model; –rA = kA CAα CBβ .
Order of reaction is the power to which individual reactant concentrations are raised in the
kinetic rate law. The reaction is α order with respect to reactant A and β with respect to reactant
B. Overall reaction order, n = α + β.

Elementary reactions:
An elementary reaction is a chemical reaction in which one or more chemical
species react directly to form products in a single reaction step and with a single transition state.
For an elementary reaction, stoichiometric coefficients of the reaction are identical to the
powers in rate law.

The specific reaction rate or rate constant, kA, is independent of concentration and strongly
dependent on temperature, given by Arrhenius equation: kA(T) = A exp ( -E / RT ) .
A = Pre-exponential/frequency factor, E = activation energy, R = gas constant, T = absolute
temperature.

The conversion X, is the moles of A reacted per mole of A fed.

Plug Flow reactor:

Plug flow reactor is an ideal reactor with following main assumptions.
i) Perfect instantaneous mixing perpendicular to flow,
ii) no mixing in direction of flow.
This implies piston like flow with the reaction rate and concentration that vary along reactor

dV
C AO C AO

FAO FA  FAo 1  x A 
FAo dx A  R A dV

Figure: Schematic of a Plug Flow Reactor (PFR)

 d XA
Design equation for PFR : FAo  (rA )
dV

Fick’s Law of Diffusion:

The molar flux due to diffusion is proportional to the concentration gradient.

𝑑𝐶𝐴
𝐽𝐴 = −𝐷𝑣
𝑑𝑏

𝐽𝐴 = molar flux of component A, kg mol/m2. 𝐷𝑣 = Volumetric Diffusivity, m2/h,

𝐶𝐴 = concentration, kg mol/m3, b = distance in direction of diffusion, m.

Methodology:

Open new COMSOL file. Choose model wizard.

1. Select Space Dimension:
Select 2D-axisymmetric
2. Add Physics (Model):
Select Chemical species transport and Add physics “Transport of Diluted Species”.
Select Heat Transfer and add “Heat Transfer in Fluids”.
Select Study (right arrow icon) to proceed.
3. Select Study type:
Since in the above problem we are modelling for a steady state condition, in the study table
click on Stationary. Proceed by clicking on Done.
4. Create Geometry:
Right click on Geometry to open geometry toolbar and select rectangle. Provide width
(radius of PFR) and height (length of PFR) to the rectangle under Size and Shape. Select on
Build Selected to create the rectangle geometry in the graphic box.
5. Specify Parameters and Variables:
Select Parameters under Global Definitions and in the table, list the parameters as provided
in the problem statement. Expression should contain value and units in square brackets [ ].
Ex: for A, Expression would be 8.922[mol/m^3/Pa^2/s].
Choose Component 1, go to Definitions and select Variables: Specify variables and their
expression as provided in the problem statement.
6. Add Materials/ Specify Properties:
 Click on Transport of Diluted Species, expand dependent variables and mention the Number
of species = 2. Provide variable names Ca and Cb in concentrations.
Click on Transport Properties,
i. Choose Transport Mechanism and select Convection.
ii. Choose model inputs. Change velocity field to user defined and specify z direction
velocity as Vin (as mentioned in parameters).
iii. Choose Model inputs, specify user defined Diffusion Coefficient for Ca and Cb = 0 and
choose isotropic.
Select Heat transfer in Fluids
i. In Model Inputs specify Absolute pressure to be user defined 1[atm] and Velocity field
in z-direction as Vin and 0 in r-direction.
ii. In Heat Conduction, Fluid choose ‘k’ to be user defined and isotropic. In the value
specify Ke (as in parameters).
iii. In Thermodynamics, Fluid change values for density, heat capacity to ratio of specific
heats to user defined and provide rho, Cp and 1 respectively in the value space.
7. Specify Boundary Conditions:
Transport of Diluted Species:
i. No flux boundary condition for pipe wall.
ii. Initial values: Specify concentration of reactants (Ca , Cb) as 0.
iii. Right click on Transport of Diluted Physics and select Concentration. Choose the
domain as the inlet of PFR. Specify in the values Ca0 and Cb0 (as mentioned in
parameters).
iv. Right click on Transport of Diluted Physics and select Outflow. Choose outlet of the
PFR in the domain.
v. Right click on Transport of Diluted Physics and select Reactions. In reaction rates
mention –rA (as specified in variables) for A and ‘0’ for B.
Heat Transfer in Fluids:
i. Initial Value: 293.15[K]
ii. Right click on Heat Transfer in Fluids and choose Temperature. Choose PFR inlet as
the boundary and specify temperature To (as in parameter).
iii. Right click on Heat Transfer in Fluids and choose Outflow. Choose outlet of PFR as
the boundary.
 iv. Right click on Heat Transfer in Fluids and choose Heat Flux. Choose pipe wall as the
boundary. Under heat flux, select convective heat flux, specify heat transfer coefficient
(user defined) as ‘he’, External Temperature as ‘Ta’.
v. Right click on Heat Transfer in Fluids and choose Heat Source. Choose the PFR as the
domain. Select General Source (user defined) and specify value as ‘ –rA*dHrx’.
8. Build Mesh:
Choose element size as ‘Extremely fine’, and click on build mesh. Note down the number
of elements and nodes from the message box.
9. Compute:
Click on study. Press compute to let COMSOL run the simulation and find the solution to
the equations in the physics selected.
For Parametric Sweep: Right click on Study to get Parametric Sweep option. In study
settings add parameter ‘Ke’. Parameter Value List can be specified by using Range option.
In the range pop-out box choose ‘Function to apply to all values’ as ‘exp10’ , and specify
Start : -1, Step: 1, Stop: 3.

Obtain required plots and profiles using Post Processing options :

1. Temperature Surface Plot:
Results  2D plot group  Surface.
2. Temperature profiles:
Create required cutlines for the domains mentioned ( r = 0.025, 0.05, 0.075 and z = 0.25,
0.5, 0.75). Results  Data Sets  Cut line 2D.
Plot temperature profiles for all ‘r’ in single 1D plot group and all z points in single 1D
plot group. [ Results  1D Plot Group  Line Graph ]
3. Effect of Kc on radial temperature profile :
After performing parametric sweep, go to the line graphs showing radial variation of
temperature and choose the value of Ke from the parameter list and plot.
4. Conversion profile at axial symmetry:
Results  1D plot group  Line Graph. Choose domain as axial symmetry and in y axis
Data provide expression for conversion of A and plot.