Models - Chem.microreactor Optimization

Solved with COMSOL Multiphysics 4.
4
1 | O P T I M I Z A T I O N O F A C A T A L Y T I C M I C R O R E A C T O R
Opt i mi z a t i on of a C a t a l y t i c
Mi c r or e a c t or
Introduction
In this example model, a solution is pumped through a catalytic bed, where a reactant
undergoes chemical reaction as it gets in contact with the catalyst. The purpose of the
model is to maximize the total reaction rate for a given total pressure difference across
the bed by finding an optimal catalyst distribution. The distribution of the porous
catalyst determines the total reaction rate in the bed. A large amount of catalyst results
in a low flow rate through the bed while less catalyst gives a high flow rate but low
conversion of the reactant.
This model is based on Ref. 1.
Note: This model requires the Optimization Module.
Model Definition
The model geometry is depicted in Figure 1. The reactor consists of an inlet channel,
a fixed catalytic bed, and an outlet channel.
Inlet
Reacting domain
Outlet
Symmetry boundary
Solved with COMSOL Multiphysics 4.4
Figure 1: Model geometry.
The optimal catalyst distribution should maximize the average reaction rate, which is
expressed as the integral of the local reaction rate, r (mol/(m
3
s)), over the domain,
O. This is equivalent to minimizing the negative of this average reaction rate:
Assuming a first-order catalytic reaction with respect to the reactant species, the local
reaction rate is determined by
(1)
where c denotes the volume fraction of solid catalyst, c refers to the concentration
(mol/m
3
), and k
a
is the rate constant (1/s).
The mass transport is described by the convection and diffusion equation
where u denotes the velocity vector (m/s) and D is the diffusion coefficient (m
2
/s).
The Navier-Stokes equations describe the fluid flow:
(2)
min
1
vol(O)
------------------- r O d
O
}
)
`

r k
a
1 c ( )c =
V DVc ( ) r u Vc =
u V ( )u V p V + Vu Vu ( )
T
+ ( ) o c ( )u =
V u 0 =
The coefficient o(c) depends on the distribution of the porous catalyst as
(3)
where Da is the Darcy number; L is the length scale (m); and q is a dimensionless
parameter, the interpretation of which is discussed in the next section.
From Equation 3, the direct conclusion is that when c equals 1, o equals zero and
Equation 2 reduces to the ordinary Navier-Stokes equations. In this case the reaction
rate is zero; see Equation 1.
To summarize, the optimization problem is
(4)
where
and physical boundary conditions apply.
C O NV E X O P T I MI Z A T I O N P R O B L E MS
One of the most important characteristics of an optimization problem is whether or
not the problem is convex. This section therefore briefly describes this property. For a
more general discussion of the subject, see for example Ref. 2.
A set C is said to be convex if for any two members x, y of C, the following relation
holds:
that is, the straight line between x and y is fully contained in C. A convex function is a
mapping f from a convex set C such that for every two members x, y of C
(5)
o c ( )

Da L
2
-------------------
q 1 c ( )
q c +
-------------------- =
min
c
1
vol(O)
------------------ k
a
1 c ( )c ( ) O d
O
}
)
`

u V ( )u V p V + Vu Vu ( )
T
+ ( ) o c ( )u =
V u 0 =
V DVc ( ) r u Vc =
0 c 1 s s
tx 1 t ( )y C for every t 0 1 , | | e e +
f tx 1 t ( )y + ( ) t f x ( ) 1 t ( )f y ( ) for every t 0 1 , | | e + s
An optimization problem is said to be convex if the following conditions are met:
the design domain is convex
the objective and constraints are convex functions
The importance of convexity follows simply from the result that if x* is a local
minimum to a convex optimization problem, then x* is also a global minimum. This
is easily proven by simply assuming that there is a y such that f(y) < f(x*), and then
using Equation 5.
This particular optimization problem is nonlinear, because a change in c implies a
change in the concentration, c. Because of this implicit dependence, it is very difficult
to determine whether or not the objective is convex. There is therefore no guarantee
that the optimal solution you obtain is globally optimal or unique. In the best of cases,
running the optimization will give a good local optimum.
The parameter q can be used to smoothen the interfaces between the catalyst and the
open channel. To see the effect of this parameter, rewrite Equation 3 as
o c ( )

Da L
2
-------------------
1 c
1
c
q
--- +
------------- =
It follows that when q approaches infinity, o is the (inverse) porosity. On the other
hand, lowering the value of q decreases the magnitude of o.
Figure 2: q(1 c)/(q c) plotted as a function of c for different values of q.
Figure 2 shows q(1 c)/(q c) plotted as a function of c for different values of q. This
plot shows that lowering the value of q, increases the convexity of the force coefficient.
For a low q value, an increase in c around 0.5, imposes a small increase of the force
coefficient, while for a higher value of q, a change in c imposes an almost equal change
for the whole range. Therefore, for a lower q value, the solution is not sharp at the
interfaces. On the other hand, for small values of c, the force term decreases rapidly
when q is small, and thus affects the flow field to a much wider extent. In the limit
when q approaches infinity, o as a function of c is a straight line.
Results and Discussion
Figure 3 shows the velocity field in the empty channel, this is the starting point for the
optimization.
Figure 3: Velocity field in the open channel.
Figure 4: Distribution of the porous catalyst seen in black and open channel in white.
Figure 4 shows the distribution of the porous catalyst in black and the open channels
in white. This result shows that, optimally, the supply of the reactant should be
distributed over a large area of the reactor. Note also that the amount of open channel
volume is significant.
Figure 5 shows the concentration distribution in the reactor. This plot shows how the
porous catalyst is fed with the reactant through the open channels. The plot naturally
resembles that of Figure 4.
Figure 5: Concentration distribution in the reactor after optimization.
Let
where n
flow
refers to the normal to the boundary cO
i
in the flow direction (that is,
pointing in to the domain at the inlet and out from the domain at the outlet). Then
F
i
is a measurement of the flow of the species with concentration c through the
boundary cO
i
per unit length in the transverse dimension. The conversion, X, of the
reactant is defined as
F
i
n
flow
DVc cu + ( ) s d
cO
i
}
=
In this case, the conversion of the reactant is around 50%.
Figure 6 shows the velocity field in the reactor. The porous catalyst slows down the
flow significantly compared to Figure 3.
Figure 6: Velocity field in the reactor after optimization.
References
1. F. Okkels and H. Bruus, Scaling Behavior of Optimally Structured Catalytic
Microfluidic Reactors, Phys. Rev. E, vol. 75, pp. 016301 14, 2007.
2. S.G. Nash and A. Sofer, Linear and Nonlinear Programming, McGraw-Hill,
1995.
Model Library path: Chemical_Reaction_Engineering_Module/
Optimization/microreactor_optimization
X
F
in
F
out
F
in
-------------------------- =
Modeling Instructions
From the File menu, choose New.
N E W
1 In the New window, click the Model Wizard button.
MO D E L WI Z A R D
1 In the Model Wizard window, click the 2D button.
2 In the Select physics tree, select Fluid Flow>Single-Phase Flow>Laminar Flow (spf).
3 Click the Add button.
4 In the Select physics tree, select Chemical Species Transport>Transport of Diluted
Species (chds).
6 In the Select physics tree, select Mathematics>Optimization and
Sensitivity>Optimization (opt).
8 Click the Study button.
9 In the tree, select Preset Studies for Selected Physics>Stationary.
10 Click the Done button.
G L O B A L D E F I N I T I O N S
Parameters
1 On the Home toolbar, click Parameters.
2 In the Parameters settings window, locate the Parameters section.
3 Click Load from File and browse to the models model library folder and double-click
the file microreactor_optimization_parameters.txt.
G E O ME T R Y 1
Next, create the geometry. The reactor consists of three domains: the inlet channel,
the reacting domain, and the outlet channel (see Figure 1).
1 In the Model Builder window, under Component 1 click Geometry 1.
2 In the Geometry settings window, locate the Units section.
3 From the Length unit list, choose mm.
Rectangle 1
1 Right-click Component 1>Geometry 1 and choose Rectangle.
2 In the Rectangle settings window, locate the Size section.
3 In the Width edit field, type 2*L.
4 In the Height edit field, type L.
Rectangle 2
1 In the Model Builder window, right-click Geometry 1 and choose Rectangle.
4 In the Height edit field, type 3*L.
5 Locate the Position section. In the x edit field, type 2*L.
Rectangle 3
1 Right-click Geometry 1 and choose Rectangle.
4 In the Height edit field, type L.
5 Locate the Position section. In the x edit field, type 8*L.
6 Click the Build Selected button.
7 Click the Zoom Extents button on the Graphics toolbar.
The geometry should now look like that in Figure 1.
D E F I N I T I O N S
Define integration couplings to use for calculating the conversion of the reactant.
Integration 1
1 On the Definitions toolbar, click Component Couplings and choose Integration.
2 In the Integration settings window, locate the Source Selection section.
3 From the Geometric entity level list, choose Boundary.
4 Select Boundary 1 only.
Integration 2
1 On the Definitions toolbar, click Component Couplings and choose Integration.
2 In the Integration settings window, locate the Source Selection section.
3 From the Geometric entity level list, choose Boundary.
Variables 1
1 In the Model Builder window, right-click Definitions and choose Variables.
2 In the Variables settings window, locate the Variables section.
the file microreactor_optimization_variables1.txt.
In the resulting list, chds.tfluxx_c is the COMSOL Multiphysics variable for the
x-component of the total flux.
Variables 2
1 Right-click Definitions and choose Variables.
2 In the Variables settings window, locate the Geometric Entity Selection section.
3 From the Geometric entity level list, choose Domain.
4 Select Domain 2 only.
5 Locate the Variables section.
the file microreactor_optimization_variables2.txt.
MA T E R I A L S
On the Home toolbar, click Add Material.
A D D MA T E R I A L
1 Go to the Add Material window.
2 In the tree, select Built-In>Water, liquid.
3 In the Add material window, click Add to Component.
MA T E R I A L S
L A MI N A R F L OW
Volume Force 1
1 On the Physics toolbar, click Domains and choose Volume Force.
3 In the Volume Force settings window, locate the Volume Force section.
4 Specify the F vector as
Inlet 1
1 On the Physics toolbar, click Boundaries and choose Inlet.
3 In the Inlet settings window, locate the Boundary Condition section.
4 From the Boundary condition list, choose Pressure, no viscous stress.
5 Locate the Pressure, No Viscous Stress section. In the p
0
edit field, type delta_p.
Symmetry 1
1 On the Physics toolbar, click Boundaries and choose Symmetry.
2 Select Boundaries 2, 5, and 9 only.
Outlet 1
1 On the Physics toolbar, click Boundaries and choose Outlet.
TR A N S P O R T O F D I L U T E D S P E C I E S
Convection and Diffusion 1
1 In the Model Builder window, expand the Component 1>Transport of Diluted Species
node, then click Convection and Diffusion 1.
2 In the Convection and Diffusion settings window, locate the Model Inputs section.
3 From the u list, choose Velocity field (spf/fp1).
4 Locate the Diffusion section. In the D
c
edit field, type D.
Reactions 1
1 On the Physics toolbar, click Domains and choose Reactions.
3 In the Reactions settings window, locate the Reactions section.
4 In the R
c
edit field, type -phi.
Concentration 1
1 On the Physics toolbar, click Boundaries and choose Concentration.
2 In the Concentration settings window, locate the Concentration section.
-alpha*u x
-alpha*v y
3 Select the Species c check box.
4 In the c
0,c
edit field, type c_in.
Outflow 1
1 On the Physics toolbar, click Boundaries and choose Outflow.
This completes the setup of the physics. Now set up the optimization problem.
O P T I MI Z A T I O N
Define the control variable epsilon, select its shape, and constrain its values to the
interval [0, 1].
Control Variable Field 1
1 In the Model Builder window, under Component 1 click Optimization.
2 On the Physics toolbar, click Domains and choose Control Variable Field.
Because the porous catalyst is only used in the reacting domain you can deactivate
the inlet and outlet channels.
4 In the Control Variable Field settings window, locate the Control Variable section.
5 In the Control variable name edit field, type epsilon.
6 In the Initial value edit field, type 1.
7 Locate the Discretization section. From the Element order list, choose Linear.
Control Variable Bounds 1
1 In the Model Builder window, right-click Control Variable Field 1 and choose Control
Variable Bounds.
2 In the Control Variable Bounds settings window, locate the Bounds section.
3 In the Upper bound edit field, type 1.
Pointwise Inequality Constraint 1
1 On the Physics toolbar, click Domains and choose Pointwise Inequality Constraint.
3 In the Pointwise Inequality Constraint settings window, locate the Constraint section.
4 In the Constraint expression edit field, type epsilon.
5 Locate the Bounds section. In the Upper bound edit field, type 1.
Next, define the objective function.
Integral Objective 1
1 On the Physics toolbar, click Domains and choose Integral Objective.
3 In the Integral Objective settings window, locate the Objective section.
4 In the Objective expression edit field, type -phi/vol.
This example requires a fine mesh, both to solve the physics problem and to resolve
the topology optimization problem.
ME S H 1
1 In the Model Builder window, under Component 1 click Mesh 1.
2 In the Mesh settings window, locate the Mesh Settings section.
3 From the Element size list, choose Finer.
4 Click the Build All button.
S T U D Y 1
Although you can choose to solve the optimization problem directly, it can be useful
to check that the solution for the PDE problem looks sound before starting the
optimization.
1 On the Home toolbar, click Compute.
R E S U L T S
Velocity (spf)
The first default plot (see Figure 3) shows the velocity field in the reactor.
Now solve the optimization problem.
S T U D Y 1
Step 1: Stationary
1 In the Model Builder window, expand the Study 1 node, then click Step 1: Stationary.
2 In the Stationary settings window, click to expand the Results while solving section.
3 Locate the Results While Solving section. Select the Plot check box.
This setting gives a plot of the evolving velocity distribution in the Graphics window.
Optimization
1 On the Study toolbar, click Optimization.
2 In the Optimization settings window, locate the Optimization Solver section.
3 From the Method list, choose SNOPT.
Solver 1
1 On the Study toolbar, click Show Default Solver.
2 In the Model Builder window, expand the Study 1>Solver Configurations>Solver
1>Optimization Solver 1 node, then click Stationary 1.
3 In the Stationary settings window, locate the General section.
4 In the Relative tolerance edit field, type 1e-6.
5 On the Home toolbar, click Compute.
R E S U L T S
Velocity (spf)
The velocity field in the reactor after optimization should resemble that in Figure 6.
Concentration (chds)
The third default plot shows the concentration distribution in the reactor after
optimization (Figure 5).
To reproduce the plot in Figure 4, modify the default plot with the following steps.
2D Plot Group 4
1 In the Model Builder window, under Results click 2D Plot Group 4.
2 In the 2D Plot Group settings window, click to expand the Title section.
3 From the Title type list, choose Manual.
4 In the Title text area, type Distribution of porous catalyst.
5 In the Model Builder window, expand the 2D Plot Group 4 node, then click Surface 1.
6 In the Surface settings window, click Replace Expression in the upper-right corner of
the Expression section. From the menu, choose Optimization>Control variable epsilon
(epsilon).
7 Locate the Coloring and Style section. From the Color table list, choose GrayScale.
8 Clear the Color legend check box.
9 On the 2D plot group toolbar, click Plot.
10 Click the Zoom Extents button on the Graphics toolbar.
11 Right-click Results>2D Plot Group 4>Surface 1 and choose Rename.
12 Go to the Rename Surface dialog box and type Porous Catalyst in the New name
edit field.
13 Click OK.
Derived Values
To display the result for the conversion rate, continue as follows.
1 On the Results toolbar, click Global Evaluation.
2 In the Global Evaluation settings window, click Replace Expression in the upper-right
corner of the Expression section. From the menu, choose Definitions>Conversion of
reactant (X).
3 Click the Evaluate button.
T A B L E
The value appears in the Table window below the Graphics window.

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