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You are on page 1of 13

SOLVED WITH COMSOL REACTION ENGINEERING LAB 3.5a

COPYRIGHT 2008. All rights reserved. No part of this documentation may be photocopied or reproduced in

any form without prior written consent from COMSOL AB. COMSOL, COMSOL Multiphysics, COMSOL Reaction Engineering Lab, and FEMLAB are registered trademarks of COMSOL AB. Other product or brand names

are trademarks or registered trademarks of their respective holders.

Catalysis

Introduction

Carbon deposition onto the surface of solid catalysts is commonly observed in

hydrocarbon processing. Carbon deposits can affect both the activity of catalysts as

well as the flow of gas through a catalyst bed.

This example investigates the thermal decomposition of methane into hydrogen and

solid carbon. In the first model you look at the isothermal process occurring in an ideal

reactor, simulated in the Reaction Engineering Lab. The influence of carbon

deposition on catalyst activity is also considered. In the second model, you study the

effect that the carbon deposits have on the fluid flow. The second simulation takes

place in COMSOL Multiphysics, taking both time and space dependencies into

account.

Model Definition

CHEMISTRY

reaction:

CH4

C +

2H2

(1)

The following reaction rate expression has been reported in the literature (Ref. 1):

2

p H2

p CH4 --------Kp

r = k ---------------------------------------2( 1 + k H pH2 )

(2)

where

k = 2,31 10

mol

104200 J/mol

exp 20,492 -------------------------------------- --------------------3

Rg T

m sbar

1 2

163200 J/mol

k H = exp -------------------------------------- 22.426 (bar)

R T

g

and

5

91200 J/mol bar

K p = 5.088 10 exp ---------------------------------

R T

g

You set up the first model in the Reaction Engineering Lab. This model treats the

isothermal decomposition of methane (Equation 1) in a perfectly mixed reactor with

constant volume. The species mass balances are summarized by

dc

--------i = R i

dt

The rate term, Ri (mol/(m3s), takes into account the reaction stoichiometry, i, the

reaction rate, r (mol/(m3s), and the catalyst activity, a:

R i = i ra

The mass balances of the reacting species are then

dc CH4

---------------- = ra

dt

dc

---------C- = ra

dt

dc H2

------------- = 2ra

dt

The time dependence of the catalytic activity is expressed by the ODE

2

da

------- = k a r c C a

dt

(3)

where

3 3

m

J/mol- 32.007 --------k a = exp 135600

------------------------------------s

mol

Rg T

Solving the mass balances provides the evolution of the species concentrations over

time. The fact that carbon is in the solid phase is taken into account by removing its

effect on gas phase physical properties. The pressure in the reactor is a function of only

the methane and hydrogen concentrations:

p = R g T ( c CH4 + c H2 )

SPACE- AND TIME-DEPENDENT MODEL

The second model is solved in COMSOL Multiphysics and takes both fluid flow and

the chemical reaction into account.

The flow reactor is set up in 2D, as illustrated below:

wall

porous catalytic bed

Inlet

outlet

wall

Figure 1: A flow reactor is set up in 2D. Methane enters from the left and reacts in the

porous catalytic bed in the mid-section of the geometry.

Methane first flows through a free section of the reactor, and then encounters a porous

catalytic bed where the decomposition reaction takes place.

Momentum Balances

The flow in the free channel section is described by the Navier-Stokes equations:

T

u

------- + [ ( u + ( u ) ) + pI ] = ( u )u

t

(4)

u = 0

where denotes density (kg/m3), u represents the velocity (m/s), is the dynamic

viscosity (Pas)), and p refers to the pressure (Pa). In the porous domain, the Brinkman

equations govern the flow:

u

T

p t

k

p

(5)

u = 0

Here p is the porosity and k denotes permeability (m2) of the porous medium. As you

can see in Equation 4 and Equation 5, the momentum-balance equations are closely

related. The term on the right-hand side of the Navier-Stokes formulation corresponds

to momentum transported by convection in free flow. In the Brinkman formulation,

this term is replaced by a contribution associated with the drag force experienced by

the fluid as it flows through a porous medium. COMSOL Multiphysics automatically

combines free and porous-media flow to solve the equations simultaneously.

The boundary conditions for the flow are:

u n = u0

inlet

u = 0

p = 0

walls

outlet

c i

------- + ( D i c i + c i u ) = R i

t

where Di denotes the diffusion coefficient (m2/s) and ci is the species concentration

(mol/m3). The term Ri (mol/(m3s)) corresponds to the species net reaction rates.

In the free channel, the inlet conditions are equal to the inlet concentrations

c = c in

At the outlet, use the convective flux condition

n ( D c ) = 0

All other boundaries, use the insulating or symmetry condition

n ( D c + cu ) = 0

The void fraction of the catalytic bed decreases as carbon is deposited. This, in turn,

affects the flow through the reactor. A balance for the void fraction, or porosity, of the

bed is given by:

d

r

------ = ---------------------dt

M C soot

(6)

This equation can be implemented in the PDE, General Form application mode of

COMSOL Multiphysics, resulting in porosity distribution across the catalytic bed as a

function of time. The initial porosity of the bed is assumed to be = 0.4.

The porosity is related to the permeability of the porous domain by the expression

(Ref. 2):

3.55

k = k 0 -----

0

(7)

In this way, the porosity balance couples the mass and momentum balances describing

the reacting system.

Results

IDEAL REACTOR MODEL

hydrogen, and deposited carbon as methane decomposes over a Ni/Al2O3 catalyst.

The lower graph is a plot of the reactor pressure. Deactivation of the catalyst is not

taken into account at this point.

Al2O3 catalyst. Lower plot: Reactor pressure. Deactivation of the catalyst is not considered.

Taking catalyst deactivation into account (Equation 3) produces the results shown in

Figure 3. Under the simulated conditions a moderate drop in activity is noted (upper

with the concentration transients of the previous model (lower graph).

Figure 3: Upper plot: Catalyst activity drops off as carbon deposits at the catalyst surface.

Lower plot: Concentration transients of methane, hydrogen, and deposited carbon with no

deactivation present (solid lines) and with deactivation taken into account (dashed lines).

SPACE- AND TIME-DEPENDENT MODEL

COMSOL Multiphysics. Methane decomposition occurs in a porous region where

solid catalyst particles are packed. Figure 4 shows the velocity field across the reactor

prior to carbon deposition. The 2D plot shows that the velocity profile is parabolic in

the free channel sections and close to constant in the porous domain. The line plot in

the bottom graph in Figure 4 shows the velocity along the reactor centerline.

Figure 4: Upper plot: Velocity flow field in the 2D reactor domain. Lower plot: Gas velocity

along the reactor centerline.

Reactions take place in the packed catalytic bed located in the reactors mid section.

Figure 5 shows the concentration profiles along the centerline of the bed.

The methane and hydrogen concentrations are equal approximately 0.18 m into the

bed. Figure 4 shows that the velocity in the bed is about 0.67 mm/s, corresponding

to a residence time of 270 s. This result agrees with the findings from the ideal reactor

simulation, shown in Figure 2.

Now, consider the effects as methane is constantly supplied to the reactor for

1000 seconds. The initial permeability is a constant 1109 m2 across the bed. Note

how the permeability at the front end of the bed changes by four orders of magnitude

during the first 1000 s of carbon deposition.

Figure 6: Permeability of the packed catalytic bed as the decomposition of methane proceeds

for 1000 s. The time interval between each line is 100 s.

As carbon deposits in the reacting bed, the pressure distribution across the reactor is

affected. Figure 7 shows a small, linear pressure drop as unreacting gas passes through

a clean catalyst bed.

plot: Pressure distribution across the 2D reactor domain. Lower plot: Pressure drop along

the packed catalyst bed.

10

Figure 8 shows the pressure distribution across the reactor after methane

decomposition has occurred for 1000 s. The pressure drop is notably greater and

occurs across the first 10 cm of the bed.

Figure 8: Distribution of pressure when methane decomposition has been allowed to occur

for 1000 s. Upper plot: Pressure distribution across the 2D reactor domain. Lower plot:

Pressure drop along the packed catalyst bed.

11

References

1. S.G. Zavarukhin and G.G. Kuvshinov, J. Appl. Catal. A, vol. 272, p. 219, 2004.

2. E.A. Borisova and P.M. Adler, Phys. Rev. E, vol. 71, p. 016311-1, 2005.

12

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