Solved with COMSOL Multiphysics 5.

Fine Chemical Production in a Plate

Re a c t o r
Introduction
Plate reactors running under continuous conditions have emerged as candidates to
replace batch reactors, primarily in fine chemicals and pharmaceuticals production.
One of the advantages of the plate reactor design is that it allows for efficient
temperature control of the reacting fluid. For instance, this means that the heat
released from strongly exothermic reactions can be readily dissipated and more
concentrated reaction mixtures can be run through the system. Plate reactors show
promise to provide more energy-efficient production in a smaller package.

The model presented here shows you how to set up and solve the coupled flow, mass,
and energy transport equations describing the reacting flow in a plate reactor.

Model Definition
A plate reactor is similar to a heat exchanger in design, where reactor plates and
cooling/heating plates are stacked on top of one another. Figure 1 shows the winding

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interior of a reactor plate treated in the present model. Reactants enter the system
through two inlet streams. Two heat exchange zones affect the outer boundaries.

Heat exchang
Inlet 1 region 1
A+B

Heat exchang
region 2
Inlet
B

Figure 1: 3D geometry of a reactor plate. Two inlet streams are indicated as are the two
heat exchange zones.

CHEMISTRY
Two exothermic chemical reactions take place. The first reaction generates the desired
product D. In the second reaction the desired product proceeds to react with B to
generate the unwanted product U.

k1
A + B D

k2
D + B U

The reaction rates (mol/(m3s)) are given by:

r 1 = kc A c B

r 2 = kc D c B

where rate constants are temperature dependent according to the Arrhenius equation:

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E
k = A exp ----------
- (1)
R g T

Both reactions are exothermic, and the rate of energy expelled is given by:

Qj = rj Hj (2)

The Arrhenius parameters and heat of reaction are given below:

REACTION FREQUENCY FACTOR ACTIVATION ENERGY HEAT OF REACTION

3 3
1 1(m /mol/s) 4010 (J/mol) -1.1105 (J/mol)
3 3
2 1000(m /mol/s) 6010 (J/mol) -1106 (J/mol)

The higher activation energy of reaction 2 makes the reaction rate more temperature
sensitive compared to reaction 1. As both reactions are exothermic there is a risk that
elevated temperatures will make the second reaction dominant, producing the
unwanted product U. From this point of view, it is important to dissipate the heat of
the reaction in such a way that the temperature allows for reaction 1 to proceed at a
reasonable rate while reaction 2 is inhibited. In the present model, the second half of
the reactor exchanges heat with a cooling medium that is at lower temperature
compared to the first half.

M O M E N T U M TR A N S P O R T
In this model the fluid flow is described by the Navier-Stokes equations at steady state:

( u )u = p I + ( u + ( u ) ) ------- dv ( u )I + F
T 2
3 (3)
( u ) = 0

Here, denotes the dynamic viscosity (Ns/m2), u the velocity (m/s), the density of
the fluid (kg/m3), p the pressure (Pa), and F is a body force term (N/m3).

Apart from the domain equations you also need to select proper boundary conditions.
At the inlets you specify a velocity vector normal to the boundary:

u n = u0 (4)

At the outlet boundary you specify a pressure:

p = p0 (5)

Finally, at the reactor walls, a no-slip boundary condition is applied:

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u = 0 (6)

E N E R G Y TR A N S P O R T
The energy balance equation applied to the reactor domain considers heat transfer
through convection and conduction:

T
C p + ( k T ) + C p u T = Q (7)
t

In Equation 7, Cp denotes the specific heat capacity (J/(kgK)), k is the thermal

conductivity (W/(mK)), and Q is a sink or source term (W/m3).

At the inlets you set a temperature boundary condition:

T = T0 (8)

At the outlet you set a Outflow boundary condition. This assumes that all energy
passing through this boundary does so by means of convective transport. Equivalently
this means that the heat flux due to conduction across the boundary is zero

q cond n = k T n = 0 (9)

so that the resulting equation for the total heat flux becomes

q n = C p T u n (10)

Finally, set two Heat flux conditions on the reactor walls, describing the two different
heat exchange zones:

k T n = h ( T x T ) (11)

M A S S TR A N S P O R T
The mass transfer in the reactor domain is given by the convection and diffusion
equation:

c i
+ ( D i c i + c i u ) = R i (12)
t

where Di denotes its diffusion coefficient (m2/s), and Ri denotes the reaction term
(mol/(m3s)).

For the boundary conditions, specify the concentrations at the inlets:

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c i = c i, 0 (13)

At the outlet, specify that the mass flow through the boundary is convection
dominated. This assumes that any mass flux due to diffusion across this boundary is
zero

n ( D i c i ) = 0 (14)

so that

Ni n = ci u n (15)

Finally, at the reactor walls, assume that no mass is transported across the boundaries,
that is, an insulation boundary condition:

Ni n = 0 (16)

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Results
Figure 2 shows the streamlines of the fluid flow in the reactor plate. The color scale
indicates the concentration of reactant A.

Figure 2: Streamlines of the fluid flow with the concentration of reactant A indicated by
the color scale.

The isosurfaces for the concentration of reactant B are shown in Figure 3. The
chemical reactions clearly consume the reactant along the entire reactor volume. The

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injection stream at the second inlet port mixes with the main stream, in effect making
the distribution of B non-uniform in the second part of the reactor.

Figure 3: The concentration of reactant B (mol/m3) across the reactor volume.

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Figure 4 shows the temperature distribution, represented by horizontal and vertical

cut planes.

Figure 4: Temperature distribution in the reactor plate.

Heat expelled by the reaction dominate the temperature distribution in the first half of
the reactor. In the second half, the reactions are quenched by the increased cooling.

Application Library path: Chemical_Reaction_Engineering_Module/

Reactors_with_Mass_and_Heat_Transfer/plate_reactor

Modeling Instructions
From the File menu, choose New.

NEW
1 In the New window, click Model Wizard.

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MODEL WIZARD
1 In the Model Wizard window, click 3D.
2 In the Select physics tree, select Fluid Flow>Single-Phase Flow>Laminar Flow (spf).
3 Click Add.
4 In the Select physics tree, select Chemical Species Transport>Chemistry (chem).
5 Click Add.
6 In the Select physics tree, select Heat Transfer>Heat Transfer in Fluids (ht).
7 Click Add.
8 In the Select physics tree, select Chemical Species Transport>Transport of Diluted
Species (tds).
9 Click Add.
10 In the Number of species text field, type 4.
11 In the Concentrations table, enter the following settings:

c_A
c_B
c_D
c_U

12 Click Study.
13 In the Select study tree, select Preset Studies for Selected Physics Interfaces>Stationary.
14 Click Done.

GEOMETRY 1

Import 1 (imp1)
1 On the Home toolbar, click Import.
2 In the Settings window for Import, locate the Import section.
3 Click Browse.
4 Browse to the applications Application Library folder and double-click the file
plate_reactor.mphbin.

5 Click Import.

Form Union (fin)

In the Model Builder window, under Component 1 (comp1)>Geometry 1 right-click Form
Union (fin) and choose Build Selected.

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GLOBAL DEFINITIONS

Parameters
1 On the Home toolbar, click Parameters.
2 In the Settings window for Parameters, locate the Parameters section.
3 In the table, enter the following settings:

Name Expression Value Description

T0 300[K] 300 K Initial temperature
D 1e-7[m^2/s] 1E-7 m/s Diffusivity

DEFINITIONS

Variables 1
1 On the Home toolbar, click Variables and choose Local Variables.
2 In the Settings window for Variables, locate the Variables section.
3 In the table, enter the following settings:

Name Expression Unit Description

Af1 1[m^3/(mol*s)] m/(smol) Frequency factor
Ef1 40e3[J/mol] J/mol Activation energy
Af2 1000[m^3/(mol*s)] m/(smol) Frequency factor
Ef2 60e3[J/mol] J/mol Activation energy
H1 -1.1e5[J/mol] J/mol Enthalphy of reaction
H2 -1e6[J/mol] J/mol Enthalphy of reaction
Q_exch1 (T0-T)*hx W/m Heat exchange flux
Q_exch2 (T0-20-T)*hx W/m Heat exchange flux
hx 1000[W/(m^2*K)] W/(mK) Heat transfer
coefficient

Explicit 1
1 On the Definitions toolbar, click Explicit.
2 In the Model Builder window, under Component 1 (comp1)>Definitions right-click
Explicit 1 and choose Rename.
3 In the Rename Explicit dialog box, type Inlet 1 in the New label text field.
4 Click OK.
5 In the Settings window for Explicit, locate the Input Entities section.

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6 From the Geometric entity level list, choose Boundary.

7 Select Boundary 23 only.

Explicit 2
1 On the Definitions toolbar, click Explicit.
2 In the Model Builder window, under Component 1 (comp1)>Definitions right-click
Explicit 2 and choose Rename.
3 In the Rename Explicit dialog box, type Inlet 2 in the New label text field.
4 Click OK.
5 In the Settings window for Explicit, locate the Input Entities section.
6 From the Geometric entity level list, choose Boundary.
7 Select Boundary 20 only.

Explicit 3
1 On the Definitions toolbar, click Explicit.
2 In the Model Builder window, under Component 1 (comp1)>Definitions right-click
Explicit 3 and choose Rename.
3 In the Rename Explicit dialog box, type Outlet in the New label text field.
4 Click OK.
5 In the Settings window for Explicit, locate the Input Entities section.
6 From the Geometric entity level list, choose Boundary.
7 Select Boundary 2 only.

Explicit 4
1 On the Definitions toolbar, click Explicit.
2 In the Model Builder window, under Component 1 (comp1)>Definitions right-click
Explicit 4 and choose Rename.
3 In the Rename Explicit dialog box, type Heat Exchanger 1 in the New label text
field.
4 Click OK.
To make the selection below with the mouse in the graphics window: In the
Graphics toolbar, click the button "Go to ZX view" once. The Z-axis indicator

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should point to the right. Then click the Select Box button and click and drag the
mouse to select the right part, as shown in the figure below.

In the Settings window for Explicit, locate the Input Entities section.
5 From the Geometric entity level list, choose Boundary.
6 Select Boundaries 8, 9, 11, 12, 1418, 21, 22, 28, 30, 3234, 4246, 48, 50, 52,
55, 56, 58, 60, 62, 6668, 70, 72, 75, 76, 78, 80, 82, 8688, 90, 92, 95, 96, 98,
100, 102, 106108, 110, 112, 115, 116, 118, 120, 122, 126128, 130, 132, 135,
136, 138, 140, 142, 146148, 150, 152, 155, 156, 158, 160, 162, 166168, 170,
172, 175, 176, 178, 180, 182, 186188, 190, 192, 195, 196, 198, 200, 202, 206
208, 210, 212, 215, 216, 218, 220, 222, 226228, 230, 232, 244247, 249, 250,
252, 255, 260262, and 266268 only.

Explicit 5
1 On the Definitions toolbar, click Explicit.
2 In the Model Builder window, under Component 1 (comp1)>Definitions right-click
Explicit 5 and choose Rename.
3 In the Rename Explicit dialog box, type Heat Exchanger 2 in the New label text
field.

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4 Click OK.
To make the selection below with the mouse in the graphics window: In the
Graphics toolbar, click the button "Go to ZX view" once. The Z-axis indicator
should point to the right. Then click the Select Box button and click and drag the
mouse to select the left part, as shown in the figure below.

In the Settings window for Explicit, locate the Input Entities section.
5 From the Geometric entity level list, choose Boundary.
6 Select Boundaries 1, 37, 19, 24, 26, 27, 29, 3640, 47, 49, 51, 53, 54, 57, 59, 61,
6365, 69, 71, 73, 74, 77, 79, 81, 8385, 89, 91, 93, 94, 97, 99, 101, 103105,
109, 111, 113, 114, 117, 119, 121, 123125, 129, 131, 133, 134, 137, 139, 141,
143145, 149, 151, 153, 154, 157, 159, 161, 163165, 169, 171, 173, 174, 177,
179, 181, 183185, 189, 191, 193, 194, 197, 199, 201, 203205, 209, 211, 213,
214, 217, 219, 221, 223225, 229, 231, 234237, 239, 240, 242, 253, 257259,
and 263265 only.

MATERIALS

Material 1 (mat1)
1 In the Model Builder window, under Component 1 (comp1) right-click Materials and
choose Blank Material.

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2 In the Settings window for Material, locate the Material Contents section.
3 In the table, enter the following settings:

Property Name Value Unit Property group

Density rho 1000[k kg/m Basic
g/m^3]
Dynamic viscosity mu 1e-3[P Pas Basic
a*s]
Thermal conductivity k 0.65[W W/ Basic
/m/K] (mK)
Heat capacity at constant Cp 4200[J J/ Basic
pressure /kg/K] (kgK)
Ratio of specific heats gamm 1 1 Basic
a

4 Right-click Component 1 (comp1)>Materials>Material 1 (mat1) and choose Blank

Material.

LAMINAR FLOW (SPF)

Inlet 1
1 On the Physics toolbar, click Boundaries and choose Inlet.
2 In the Settings window for Inlet, locate the Boundary Selection section.
3 From the Selection list, choose Inlet 1.
4 Locate the Velocity section. In the U0 text field, type 2e-3.

Inlet 2
1 On the Physics toolbar, click Boundaries and choose Inlet.
2 In the Settings window for Inlet, locate the Boundary Selection section.
3 From the Selection list, choose Inlet 2.
4 Locate the Velocity section. In the U0 text field, type 1e-3.

CHEMISTRY (CHEM)
1 In the Model Builder window, under Component 1 (comp1) click Chemistry (chem).
2 In the Settings window for Chemistry, locate the Model Inputs section.
3 In the T text field, type T0.

Reaction 1
1 On the Physics toolbar, click Domains and choose Reaction.

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2 In the Settings window for Reaction, locate the Reaction Formula section.
3 In the Formula text field, type A+B=>D.
4 Click Apply.
5 Locate the Rate Constants section. Select the Use Arrhenius expressions check box.
6 In the Af text field, type Af1.
7 In the Ef text field, type Ef1.
8 Locate the Reaction Thermodynamic Properties section. From the Enthalpy of reaction
list, choose User defined.
9 In the H text field, type H1.

Reaction 2
1 On the Physics toolbar, click Domains and choose Reaction.
2 In the Settings window for Reaction, locate the Reaction Formula section.
3 In the Formula text field, type D+B=>U.
4 Click Apply.
5 Locate the Rate Constants section. Select the Use Arrhenius expressions check box.
6 In the Af text field, type Af2.
7 In the Ef text field, type Ef2.
8 Locate the Reaction Thermodynamic Properties section. From the Enthalpy of reaction
list, choose User defined.

TR A N S P O R T O F D I L U T E D S P E C I E S ( T D S )
In the H text field, type H2.

CHEMISTRY (CHEM)
1 In the Model Builder window, expand the Component 1 (comp1)>Transport of Diluted
Species (tds) node, then click Component 1 (comp1)>Chemistry (chem).
2 In the Settings window for Chemistry, locate the Model Inputs, Concentrations
section.
3 In the table, enter the following settings:

Species Species type Concentration input Reaction rate

A Variable, from Reaction c_A chem.R_A
B Variable, from c_B chem.R_B
Species(Group)

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Species Species type Concentration input Reaction rate

D Variable, from c_D chem.R_D
Species(Group)
U Variable, from Reaction c_U chem.R_U

LAMINAR FLOW (SPF)

On the Physics toolbar, click Chemistry (chem) and choose Laminar Flow (spf).

Outlet 1
1 On the Physics toolbar, click Boundaries and choose Outlet.
2 In the Settings window for Outlet, locate the Boundary Selection section.
3 From the Selection list, choose Outlet.
Activate normal flow to model that the channel continuous after the outlet.
4 Locate the Pressure Conditions section. Select the Normal flow check box.

H E A T TR A N S F E R I N F L U I D S ( H T )

Heat Transfer in Fluids 1

1 In the Model Builder window, expand the Component 1 (comp1)>Heat Transfer in
Fluids (ht) node, then click Heat Transfer in Fluids 1.
2 In the Settings window for Heat Transfer in Fluids, locate the Model Inputs section.
3 From the u list, choose Velocity field (spf).

Initial Values 1
1 In the Model Builder window, under Component 1 (comp1)>Heat Transfer in Fluids (ht)
click Initial Values 1.
2 In the Settings window for Initial Values, locate the Initial Values section.
3 In the T text field, type T0.

Heat Source 1
1 On the Physics toolbar, click Domains and choose Heat Source.
2 In the Settings window for Heat Source, locate the Heat Source section.
3 From the Q0 list, choose Heat source of reactions (chem).
4 Locate the Domain Selection section. From the Selection list, choose All domains.

Temperature 1
1 On the Physics toolbar, click Boundaries and choose Temperature.
2 In the Settings window for Temperature, locate the Boundary Selection section.

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3 From the Selection list, choose Inlet 1.

4 Locate the Temperature section. In the T0 text field, type T0.

Temperature 2
1 On the Physics toolbar, click Boundaries and choose Temperature.
2 In the Settings window for Temperature, locate the Boundary Selection section.
3 From the Selection list, choose Inlet 2.
4 Locate the Temperature section. In the T0 text field, type T0.

Outflow 1
1 On the Physics toolbar, click Boundaries and choose Outflow.
2 In the Settings window for Outflow, locate the Boundary Selection section.
3 From the Selection list, choose Outlet.

Heat Flux 1
1 On the Physics toolbar, click Boundaries and choose Heat Flux.
2 In the Settings window for Heat Flux, locate the Boundary Selection section.
3 From the Selection list, choose Heat Exchanger 1.
4 Locate the Heat Flux section. In the q0 text field, type Q_exch1.

Heat Flux 2
1 On the Physics toolbar, click Boundaries and choose Heat Flux.
2 In the Settings window for Heat Flux, locate the Boundary Selection section.
3 From the Selection list, choose Heat Exchanger 2.
4 Locate the Heat Flux section. In the q0 text field, type Q_exch2.

TR A N S P O R T O F D I L U T E D S P E C I E S ( T D S )

Transport Properties 1
1 In the Model Builder window, expand the Component 1 (comp1)>Transport of Diluted
Species (tds) node, then click Transport Properties 1.
2 In the Settings window for Transport Properties, locate the Diffusion section.
3 In the DcA text field, type D.
4 In the DcB text field, type D.
5 In the DcD text field, type D.
6 In the DcU text field, type D.
7 Locate the Model Inputs section. From the u list, choose Velocity field (spf).

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Reactions 1
1 On the Physics toolbar, click Domains and choose Reactions.
2 In the Settings window for Reactions, locate the Domain Selection section.
3 From the Selection list, choose All domains.
4 Locate the Reaction Rates section. From the RcA list, choose Rate expression for
species A (chem).
5 From the RcB list, choose Rate expression for species B (chem).
6 From the RcD list, choose Rate expression for species D (chem).
7 From the RcU list, choose Rate expression for species U (chem).

Inflow 1
1 On the Physics toolbar, click Boundaries and choose Inflow.
2 In the Settings window for Inflow, locate the Boundary Selection section.
3 From the Selection list, choose Inlet 1.
4 Locate the Concentration section. In the c0,cA text field, type 2e4.
5 In the c0,cB text field, type 2e4.

Concentration 1
1 On the Physics toolbar, click Boundaries and choose Concentration.
2 In the Settings window for Concentration, locate the Boundary Selection section.
3 From the Selection list, choose Inlet 2.
4 Locate the Concentration section. Select the Species c_B check box.
5 In the c0,cB text field, type 2e4.

Outflow 1
1 On the Physics toolbar, click Boundaries and choose Outflow.
2 In the Settings window for Outflow, locate the Boundary Selection section.
3 From the Selection list, choose Outlet.

MESH 1

Free Triangular 1
1 In the Model Builder window, under Component 1 (comp1) right-click Mesh 1 and
choose More Operations>Free Triangular.
2 Select Boundaries 3, 37, and 235 only.

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Size
1 In the Model Builder window, under Component 1 (comp1)>Mesh 1 click Size.
2 In the Settings window for Size, locate the Element Size section.
3 Click the Custom button.
4 Locate the Element Size Parameters section. In the Maximum element size text field,
type 1e-3.
5 In the Minimum element size text field, type 5e-4.
6 In the Resolution of narrow regions text field, type 0.2.

Swept 1
1 In the Model Builder window, right-click Mesh 1 and choose Swept.
2 In the Settings window for Swept, locate the Domain Selection section.
3 From the Geometric entity level list, choose Domain.
4 Select Domains 1 and 8 only.

Copy Domain 1
1 Right-click Mesh 1 and choose More Operations>Copy Domain.
2 Select Domain 8 only.
3 In the Settings window for Copy Domain, locate the Destination Domains section.
4 Select the Active toggle button.
5 Select Domains 6, 7, and 9 only.

Free Triangular 2
1 Right-click Mesh 1 and choose More Operations>Free Triangular.
2 Select Boundaries 7, 17, and 245 only.

Swept 2
1 Right-click Mesh 1 and choose Swept.
2 In the Model Builder window, under Component 1 (comp1)>Mesh 1 right-click Swept
2 and choose Build All.

STUDY 1
On the Study toolbar, click Study Steps and choose Stationary>Stationary.

Step 1: Stationary
1 On the Study toolbar, click Study Steps and choose Stationary>Stationary.

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2 In the Settings window for Stationary, locate the Physics and Variables Selection
section.
3 In the table, enter the following settings:

Physics interface Solve for Discretization

Chemistry physics
Heat Transfer in Fluids physics
Transport of Diluted Species physics

Step 2: Stationary 2
1 In the Model Builder window, under Study 1 click Step 2: Stationary 2.
2 In the Settings window for Stationary, locate the Physics and Variables Selection
section.
3 In the table, enter the following settings:

Physics interface Solve for Discretization

Laminar Flow physics
Heat Transfer in Fluids physics

Step 3: Stationary 3
1 In the Model Builder window, under Study 1 click Step 3: Stationary 3.
2 In the Settings window for Stationary, locate the Physics and Variables Selection
section.
3 In the table, enter the following settings:

Physics interface Solve for Discretization

Laminar Flow physics
Transport of Diluted Species physics

4 On the Study toolbar, click Compute.

RESULTS

3D Plot Group 8
1 On the Home toolbar, click Add Plot Group and choose 3D Plot Group.
2 In the Model Builder window, under Results right-click 3D Plot Group 8 and choose
Streamline.
3 Select Boundary 23 only.

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4 In the Settings window for Streamline, locate the Coloring and Style section.
5 From the Line type list, choose Tube.
6 In the Tube radius expression text field, type 5e-4.
7 Click the Go to Default 3D View button on the Graphics toolbar.
8 Right-click Results>3D Plot Group 8>Streamline 1 and choose Color Expression.
9 In the Settings window for Color Expression, click Replace Expression in the
upper-right corner of the Expression section. From the menu, choose Component
1>Transport of Diluted Species>c_A - Concentration.
10 On the 3D Plot Group 8 toolbar, click Plot.

3D Plot Group 9
1 On the Home toolbar, click Add Plot Group and choose 3D Plot Group.
2 In the Model Builder window, under Results right-click 3D Plot Group 9 and choose
Slice.
3 In the Settings window for Slice, click Replace Expression in the upper-right corner
of the Expression section. From the menu, choose Component 1>Heat Transfer in
Fluids>Temperature>T - Temperature.
4 Locate the Plane Data section. From the Plane list, choose xy-planes.
5 In the Planes text field, type 4.
6 In the Model Builder window, right-click 3D Plot Group 9 and choose Slice.
7 In the Settings window for Slice, click Replace Expression in the upper-right corner
of the Expression section. From the menu, choose Component 1>Heat Transfer in
Fluids>Temperature>T - Temperature.
8 Locate the Plane Data section. From the Plane list, choose zx-planes.
9 In the Planes text field, type 1.
As you can see, the two color legends are nearly aligned so a single legend is
sufficient.
10 Locate the Coloring and Style section. Clear the Color legend check box.
11 On the 3D Plot Group 9 toolbar, click Plot.

3D Plot Group 10
1 On the Home toolbar, click Add Plot Group and choose 3D Plot Group.
2 In the Model Builder window, under Results right-click 3D Plot Group 10 and choose
Isosurface.

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3 In the Settings window for Isosurface, click Replace Expression in the upper-right
corner of the Expression section. From the menu, choose Component 1>Transport of
Diluted Species>c_B - Concentration.
4 Locate the Levels section. In the Total levels text field, type 20.
5 On the 3D Plot Group 10 toolbar, click Plot.
6 Click the Zoom Extents button on the Graphics toolbar.

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