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Kinetic Study of a gas phase catalytic packed bed

membrane reactor with pressure drop for a reversible


gas phase reaction with a competing side reaction

Applicant: Sukaran Singh Arora


Student No.: 72597123

Instructor: Prof. Geoffery Wilde


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Outline
1.
2.
3.

4.
5.
6.
7.
8.

Description of the Problem


Design of the Reactor
Structure to the Solution
Design Equations, Assumptions and Initial
Conditions
Numerical Methods Used
MATLAB Code
Results and Discussions
References
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1. Description of the Problem


The elementary gas phase reaction

is carried out in a packed bed reactor with a


surrounding hydrogen permeable membrane. There is
a heat exchanger surrounding the reactor, and there is
a pressure drop along the length of the reactor,
governed by the Ergun equation.
The competing reaction
takes place
with elementary kinetics. C is the desired product and
D is formed in an undesired side reaction
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1. Description of the Problem


(cont.)
The aim of the problem is to find the optimum

temperature (T) and pressure (P) for the PFR that will
generate our desired production of C.
Further addressing the factors that may affect our
decision in the design of the reactor based on the
results obtained.

2. Design of the Reactor

Reactant B permeable
membrane
Q(Ta)

A&B

A, B, C

PFR
T0

Q(Ta)

&D
T

3. Structure to the Solution


Modeling a simple packed bed reactor with heat

transfer and transfer of hydrogen through the


membrane
Modifying the design equations and code to
accommodate the complexity introduced by the
unwanted side reaction

4. Design Equations, Assumptions


and Initial Conditions
A. Design Equations

B. Assumptions
C. Initial Conditions

4. A. Design Equations
The mass balances are based on the flow conditions and

the assumed reaction scheme. The mass balance can be


written as:

The sign of the production term is negative if the substance

is consumed in the chemical reaction. With mathematical


notations, the mass balance for substance i is
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4.A. Design Equations (cont.)

is the amount of the substance,


is the
molar flow rate, and
is the specific
production/consumption rate of the substance.
For gas phase reactions flow rate of the reactants (A &
B) is usually specified as FA0 and FB0 as design
parameters.

4.A. Design Equations (cont.)


The general design expression for a catalytic reaction in

terms of conversion is a molar balance on reactant A and is


therefore given by:

Similar expressions can be written for the other species as

well:

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4.A. Design Equations (cont.)


The reaction rate expression for the reversible

reaction and unwanted side reaction is given by:

where k1A and k2B are the forward rate constant of the
two reactions resp. and follow the Arrhenius
expression:

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4.A. Design Equations (cont.)


And the equilibrium constant variation with

temperature is determined from the vant Hoffs


equation:
The pressure drop can be expressed as a differential

equation as given by the Ergun equation in the


simplified form:

is the constant for a particular


catalyst packing, FT is the total
molar flow rate

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4.A. Design Equations (cont.)


The general energy balance can be written as:

which for only A and B in the initial feed and constant


Cp values simplifies to

where Ua is the overall heat transfer coefficient, Ta is


the temperature of the surroundings, T is the
temperature of the reactor, Hir is the heat of the ith
reaction. Cpi is the heat capacity of the substance i
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4.A. Design Equations (cont.)


The permeability rate of the reactant B is given by:

(Ideal gas law)

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4.A. Design Equations (cont.)


The other various values are given by the following

expressions:

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4.B. Assumptions
The problem is worked assuming plug flow with no

radial gradients of concentrations and temperature at


any location within the catalyst bed. X denotes the
conversion of A, defined by

and T denotes the temperature, which are both


functions of only the axial location within the catalyst
bed specified by the catalyst weight W.
The heat capacities are assumed to be constant for
both the reactants and products.
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4.C. Initial Conditions


Table1.

Parameter Values for the Problem

CpA = 40 J g-1 mol-1 K-1


CpB = 40 J g-1 mol-1 K-1
H1R = -40,000 J g-1 mol-1 K-1

H2R = 30,000 J g-1 mol-1 K-1


E1a = 41,800 J g-1 mol-1 K-1
E2a = 73,146.57 J g-1 mol-1 K-1
k1A = 0.05 dm9 kg-1 min-1 mol-2 at 450K
k2B = 0.09 dm6 kg-1 min-1 mol-1 at 450K
Kc = 25,000 dm3 mol-1 at 450K
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4.C. Initial Conditions (cont.)


Table1.

Parameter Values for the Problem

T0 = 450 K
R = 8.314 J mol-1 K-1
FA0 = 5 mol min-1
FB0 = 5 mol min-1
Ua = 0.8 J kg-1 min-1 K-1
Ta = 500 K
= 0.015 kg-1
kpB*(1/A*) = 0.5
P0 = 10 atm
yA0 = 0.5 (equi molar feed)

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5. Numerical Method used


The governing design equations combined with the

kinetic expressions and auxiliary correlations


comprise nonlinear algebraic, ordinary differential
equations.
The formulated model consists of these ordinary
differential equations as an initial value problem.
These set of equations are solved with 4th order
RungeKutta method/ode 45 built in MATLAB
function.
At the end of the procedure it is possible to plot
the concentration of components and temperature
versus length/weight of catalyst.
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6. MATLAB Code
Link to the MATLAB Code

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7. Results and Discussions


A. Graphs obtained for Reactor with only permeation
B. Graphs obtained for Reactor with permeation and
C.
D.
E.
F.
G.

unwanted side reaction


A plot of conversion vs. initial Temperature for a
fixed initial P0.
A plot of conversion vs. initial Pressure for a fixed
initial Temperature To.
Optimum set of parameters obtained by fminsearch
inbuilt function in MATLAB.
Some key points for reactor design
Final Conclusion
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7.A. Conversion, Normalized


pressure and T/1000 down the
reactor

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7.A. Concentration of A, B, C
and D down the reactor

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7.B. Conversion, Normalized


pressure and T/1000 down the
reactor

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7.B. Concentration of A, B, C and


D down the reactor

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7.C. Plot of conversion vs.


Temperature

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7.D. Plot of conversion vs. Pressure

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7.E. Optimum Parameters using


fminsearch
The optimum temperature and pressure are:

503.535581 K & 45.644620 atm resp.


The final conversion at the optimum parameters is:

0.99999999999984013.

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7.F. Some key points for reactor


design
At a constant pressure of 10 atm, we can see that our

conversion reaches a maximum at a temperature of


about 430 K. If we increase the temperature beyond
430 K, the rate of our unwanted reaction increases,
and we see a drop in conversion.
At a constant temperature of 450 K, we can see that
our conversion reaches a maximum at a pressure of
about 23 atm.
And according to the fminsearch, the optimum parameters

are about 504 K and 46 atm.


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7.F. Some key points for reactor


design (cont.)
However, usually, exceeding 30 atm in pressure is not

advantageous
The gains in production are not worth the higher
expenditures (in capital investment and in operating costs)
that would be associated with those operating pressures.
Equipment for high pressure applications is much more
expensive, the feed would need to be pressurized, etc.,
and as in the real world, a project's budget must be
economical, or else the project will never get off the
ground.
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7.G. Final Conclusion


So, the optimum set of parameters can be a

temperature of 504K and pressure of about


25 atm with a conversion of
9.999482459268932e-001

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8. References
A Collection of 10 Numerical Problems in Chemical

Engineering for various Mathematical Software


Packages
The Permeability of hydrogen in novel membranes at
elevated temperatures and pressures ,B.D. Morreale1,3,
M.V. Ciocco1, K.S. Rothenberger2, B.H. Howard2, A.V.
Cugini2,3, R.M. Enick
Elements of Chemical Reaction Engineering, 4th
edition, H. Scott Fogler

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THANKYOU!!
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