MULTICOMPONENT

TUBULAR REACTOR
WITH ISOTHERMAL
COOLING

Murtaza Rashid (2019348), Muhammad Musa Hayat (2019350), Muneer Ahmed (2019412)
and Reyyan Manzoor (2019439)
FME| Section B | CEP
Table of Contents
MULTICOMPONENT TUBULAR REACTOR WITH ISOTHERMAL COOLING................................3
ABSTRACT................................................................................................................................................ 3
INTRODUCTION....................................................................................................................................... 3
MODEL DEVELOPMENT AND MATHEMATICAL MODELING.........................................................3
REACTION.........................................................................................................................................................3
GEOMETRY....................................................................................................................................................4
MODEL EQUATIONS....................................................................................................................................4
Mass Balance [3]...........................................................................................................................................4
Mass Balance Boundary Conditions..............................................................................................................4
Energy Balance Inside the Reactor................................................................................................................5
Energy Balance Boundary Conditions...........................................................................................................5
Momentum Balance........................................................................................................................................5
MODEL PARAMETERS [4]..................................................................................................................................5
RESULTS.................................................................................................................................................... 6
CONCLUSION........................................................................................................................................... 9
REFERENCES............................................................................................................................................ 9
 Multicomponent Tubular Reactor with Isothermal Cooling
Murtaza Rashid (2019348), Muhammad Musa Hayat (2019350), Muneer Ahmed (2019412) and Reyyan
Manzoor (2019439)
Faculty of Mechanical Engineering, Ghulam Ishaq Khan Institute of Engineering Sciences and Technology,
Topi, Swabi, Pakistan

Abstract
Multicomponent tubular reactors as vessels are widely used to investigate the heat and mass transfer problems
under the chemical reactions at different boundary conditions.[1] Also, millions of chemical species interacting
with water are used to model and optimize the thermal distribution and mass distribution in tubular reactors in
many industrial applications to make the required product quickly. In this article, we are focusing on heat and
mass transfer through a Multicomponent tubular reactor containing a cooling jacket by thermal decomposition
of propylene oxide in water.[2] The chemical reaction is an irreversible, 1st order reaction and an exothermic
reaction that yields propylene glycol with enthalpy = −84,666 J/mol. The constant rate of the reaction is
followed by the Arrhenius equation in which the activation energy is taken on a trial basis in the range from
75,000 to 80,000 J/mol with a fixed frequency factor. For the fluid to flow, the Reynolds number is kept in the
range from 100 to 1000. The three partial differential equations of mass, momentum, and energy are coupled to
study heat and mass transfer in a tubular reactor by using the chemistry interface in COMSOL Multiphysics
5.4. 

Introduction
This example uses the Chemical Reaction Engineering Module to study an elementary, exothermic, irreversible
reaction in a tubular reactor (liquid phase, laminar flow regime). The reactor uses a constant temperature cooling
jacket to keep its temperature down. The steady-state behavior of the reactor is investigated. The reaction
kinetics and physical properties of the species are modeled with the Chemistry interface, which is available in
the Chemical Reaction Engineering Module.

The Model Definition section provides a general description of the complete reactor model, both geometric and
mathematical. The Results and Discussion section

Model Development and Mathematical Modeling

REACTION

The reaction is a reversible conversion of species A, B, and C in liquid.

A+ B →C (1)

A is the notation for propylene oxide, B water, and C propylene glycol. B is in excess and is modeled as a
solvent. The reaction kinetics is 1st order in regard to the concentration of A:

r 1=k 1 c A (2)
GEOMETRY

Figure 1 illustrates the model geometry.

Figure 1: Model geometry for the 2-dimensional rotationally symmetric models.

The system is described by a set of differential equations on a 2D surface that represents a cross section of the
tubular reactor in the rz-plane. That 2D surface’s borders represent the inlet, the outlet, the reactor wall, and the
centerline. The reactor model uses the following differential equations; mass balances for the species, one heat
balance, and one momentum balance for the fluid flow. Due to rotational symmetry, the software need only to
solve these equations for half of the domain shown in Figure 1.

MODEL EQUATIONS

You describe the mass balances and heat balances in the reactors with partial differential equations (PDEs). The
equations are defined as follows.

Mass Balance [3]

1 ∂ Ci ∂2 Ci ∂2C i
( ( )) ∂ Ci
2
r
Dp +Dp + D p −2 U 1− + Ri=0(3)
r ∂r ∂r 2
∂z 2
Ra ∂z

where Dpi denotes the diffusion coefficient, Ci the concentration, U the flow velocity, Ra the radius of the
reactor, and Ri is the reaction rate. The equation is set up and solved using the Transport of Diluted Species
interface.

Mass Balance Boundary Conditions

 Inlet (z = 0)

C i ( r , 0 )=C i 0

 At the wall (r = R)

∂C A
( R , z )=0
∂r
The boundary condition selected for the outlet states that convection dominates transport out of the reactor. Thus
this condition keeps the outlet boundary open and does not set any restrictions on the concentration.

• Outlet (z = L)

∂C A
( r , L ) =0
∂z

where L denotes the length of the reactor.

Energy Balance Inside the Reactor

( ( ))
2 2 2
1 ∂T ∂ T ∂ T r ∂T
k + k 2 +k 2 −2 U 1− ρCp −r A (−∆ H Rx ) =0( 4)
r ∂r ∂r ∂z R ∂z

where k denotes the thermal conductivity, T is temperature, ρ is density, CP equals the heat capacity, and ΔHRx is the reaction
enthalpy. The energy balance is modeled with the Heat Transfer in Fluids interface.

Energy Balance Boundary Conditions

 Inlet (z = 0)

T ( r , 0 ) =T 0

 At the wall (r = R)

−∂ T U
( R , z )= k (T −T a)
∂r k

where Ta denotes the constant temperature in the cooling jacket.

As for the mass balance, choose the boundary condition at the outlet for the energy balance such that it keeps the
outlet boundary open. This condition sets only one restriction, that the heat transport out of the reactor be
convective.

• Outlet (z = L)

−∂ T
( r , L )=0
∂r

Momentum Balance

The fluid flow is modeled with the Laminar flow interface that solves the Navier-Stokes equations. At the inlet and outlet,
laminar flow and constant pressure conditions are set, respectively.

Model Parameters [4]

We now list the model’s input data. You define them either as constants or as logical expressions. In defining
each parameter in COMSOL Multiphysics, for the constant’s Name use the left-hand side of the equality in the
following list and use the value on the right-hand side of the equality for the Expression that defines it. Type
the unit inside brackets, like this [mol/m^3].

The constants in the model are:

 Activation energy, E = 75362 J/mol

 Frequency factor, A = 16.96E12 1/h
 Overall heat-transfer coefficient, Uk = 1300 W/(m2·K)
 Thermal conductivity of mixture, ke = 0.559 W/(m·K)
 Inlet temperature, T0 = 312 K
 Inlet temperature of the coolant, Ta0 = 273 K
 Heat of reaction, ΔHRx, dHrx = -84666 J/mol
 Total flow rate, v0 = 0.1[mol/s]/cA0
 Average flow velocity, u0 = v0/(pi*Ra^2)
 Concentration A at inlet, cA0 = rho_A/M_A/9 [1]
 Concentration B, cB0 = rho_B/M_B*(7/9) [1]
 Molar heat capacity B, cpm_B = 74.5 J/(mol·K)
 Reactor radius, Ra = 0.1 m
 Reactor length, L = 1 m
 Molar weight A, M_A = 58.095 g/mol
 Molar weight B, M_B 18 g/mol
 Molar weight C, M_C 76.095 g/mol]
 Density A, rho_A = 830 kg/m3
 Density B, rho_B = 1000 kg/m3
 Density C, rho_C = 1040 kg/m3
 Reference dynamic viscosity of B (at 293 K), myref_B = 1 mPa·s
 Molar heat capacity B, cpm_B = 75.36 J/mol/K
 The conversion of species A is given by

C A 0−C A
x A=
C A0

which in COMSOL Multiphysics form is xA = (cA0-cA)/cA0.

All necessary reaction kinetics and mass transport properties are incorporated into the model with the Chemistry
interface.

Results
Surface plots for the surface temperature and conversion are shown in Figure 2 and Figure 4. These show that
where the temperature is low little conversion takes place and vice versa. This since, the rate of the reaction is
temperature dependent. The low temperature closest to the wall is due to the coolant. Figure 6 shows the 3D
view of surface temperature distribution.

Figure 3 and Figure 5 show the temperature and conversion surface profiles at three locations along the length
of the reactor. The further along the reactor the reactants travel the more reaction takes place and the higher the
temperature becomes. The impact of the coolant are shown in these figures as well. [5]

Figure 7 shows the pressure contour of the vessel. It can be observed that the pressure at the base is the highest
and it decreases as we move axially upwards through the vessel. [6]
 Figure : Temperature in the reactor.

Figure 3: Radial temperature profiles.

Figure 4: Conversion of A in the reactor

Figure 5:Radial conversion profiles for species A.

Figure 6: Surface Temperature

Figure 7: Pressure Contour

Conclusion
References
[1] S. V. Patankar, Numerical Heat Transfer and Fluid Flow. Boca Raton: CRC Press, 2018.
doi: 10.1201/9781482234213.
[2] F. Shang, J. G. Uber, and L. A. Rossman, “Modeling Reaction and Transport of Multiple
Species in Water Distribution Systems,” Environ. Sci. Technol., vol. 42, no. 3, pp. 808–
814, Feb. 2008, doi: 10.1021/es072011z.
[3] “(PDF) Thermal decomposition of propylene oxide with different activation energy and
Reynolds number in a multicomponent tubular reactor containing a cooling jacket,”
ResearchGate, doi: 10.1038/s41598-022-06481-4.
[4] “models.chem.multicomponent_tubular_reactor.pdf.” Accessed: Mar. 25, 2022. [Online].
Available:
https://www.comsol.com/model/download/1000481/models.chem.multicomponent_tubul
ar_reactor.pdf
[5] “Setting Up and Running a Simulation with COMSOL Multiphysics®,” COMSOL.
https://www.comsol.com/video/setting-up-and-running-a-simulation-with-comsol-
multiphysics (accessed Mar. 25, 2022).
[6] “Tubular Reactor with Nonisothermal Cooling Jacket,” COMSOL.
https://www.comsol.com/model/tubular-reactor-with-nonisothermal-cooling-jacket-67
(accessed Mar. 25, 2022).