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Polymath Simulation

The document discusses determining the rate law for a hydrogenation process involving hydrogen reactant A, cyclopentene reactant M, and product T using a catalyst. It presents rate equations for the adsorption, reaction, and desorption steps. It also describes using a computer simulation program called Polymath to model the elementary reaction as a system of ordinary differential equations involving the concentrations of each species over time. This can be used to facilitate determining the kinetics of the reaction.

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157 views

Polymath Simulation

The document discusses determining the rate law for a hydrogenation process involving hydrogen reactant A, cyclopentene reactant M, and product T using a catalyst. It presents rate equations for the adsorption, reaction, and desorption steps. It also describes using a computer simulation program called Polymath to model the elementary reaction as a system of ordinary differential equations involving the concentrations of each species over time. This can be used to facilitate determining the kinetics of the reaction.

Uploaded by

ToMem
Copyright
© © All Rights Reserved
Available Formats
Download as DOCX, PDF, TXT or read online on Scribd
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According to Shirazi et al.

(2007), the reaction rate for the hydrogenation process can be


determined as follows:
Letting A be the hydrogen reactant, M be cyclopentene, T be the product, s denoting the
1 2
active site of catalyst, the active site occupied by cyclopentene and the
active site occupied by the product
Hence, the equations can be written as:

1. Adsorption M+s M .s (K1 , K-1) -r1 = K1CM (1-


1 2 )

2. Reaction 3A2 + M.s T.s + 2H2O (K2) -r2 =

K2
1 CA

3. Desorption T.s T+s (K3 , K-3) -r3 = K3


1 K-3 (1-
1 2 )

By assuming equilibrium condition for reaction 1 and 3 (r1 and r3 = 0) and solving the above
equation, the rate equation can be written as:

Computer Simulation
Polymath can be used to simulate the above process in order to facilitate the task of determining
the rate law and the kinetics of the reaction:
The preceeding elementary hydrogenation reaction cab be represented as:
A+BC
The concentrations of each species can be written as:
Performing mole balances on each species and combining them with the concentrations
equations:

Hence the following ODE equations and appropriate explicit equations can be used to generate
the
polymath report:
Differential equations
dFa
=ra
dV

FB
FT
dFb )
=ra .KcC
dV

dFc
=ra
dV

The explicit equations can be for instances the values being attributed to the different
constants incolvedin the reaction: Kc, FT , CTo .

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