Outlet, CA

Reaction Systems Coursework 2013 1

Inlet, CA0

Siti Najlaa Othman (8504210) & Norul Malakiah Sidek (8208683)

Task 1

Figure above is a well-mixed reactor that is used for the following second order
reaction.

2 A R
Given:

Rate constant, k = 400000exp(-7300/T) m3.s-1.kmolA-1

Heat of reaction, Hr = -156200 kJ/mol
Heat capacity, Cp = 5416 kJ/m3.C
Molecular weight = 150 kg/kmol
Initial concentration A, CA0 = 1 kmol/m3
Temperature = 110C
Production rate, Fp = 0.05 kg/s
Conversion = 80%

Rate constant for this reaction is:

k =400000 e

7300
383

=2.11 103 m 3 . s1 . kmol A1

Reaction rate for this reaction is:

r A=

d C A
=k C A2
dt

To calculate the final concentration of A, CA, the equation below is applied:

C A =C A 0 ( 1X A )

C A =1 ( 10.8 ) =0.2

kmol
m3

Hence, the rate of reaction, r is determined as below:

Reaction Systems Coursework 2013 2

Siti Najlaa Othman (8504210) & Norul Malakiah Sidek (8208683)

r A=2.11 103 ( 0.2 )2=8.44 105

kmol
m3 . s

The calculation to determine the volume of the reactor with 80% conversion is
shown below:

F C
F
V= A0 A= p =
r A
r A

0.05 kg kmo l

s
150 kg
3
=3.949 m
kmol
8.44 105 3
m .s

To determine the heat exchange required, the following energy balance is

applied:

^ p ( T f T ) + Q=0

V H Rj r j +Qf f C
j

Volumetric flow rate,

Q is calculated as below:

C A 0 C A V
=
r A
Q

Q=

3.949 m3
m3
=4.166 104
kmol
s
( 10.2 ) 3
m
kmol
8.44 105 3
m .s

Heat generated from this reaction is:

V H Rj r j=3.949 m3 (156200 )
j

kJ
mol
kJ
8.44 102 3 =5.206 104
mol
s
m .s

Assuming the heat is removed to the cooling water temperature at 25C, hence:

4.166 104 m 3 5416 kJ (

kJ
^
Q f f C p ( T f T )=
3
11025 ) =191.79
s
s
m .C
The heat required by the system is:

Reaction Systems Coursework 2013 3

Siti Najlaa Othman (8504210) & Norul Malakiah Sidek (8208683)

kJ

Q=52060.77191.79=52252.556
s

Reaction Systems Coursework 2013 4

Siti Najlaa Othman (8504210) & Norul Malakiah Sidek (8208683)

Task 3
In this task, student needs to solve the second order reactions in a constant
volume batch reactor, with macroscopic and stochastic simulations. The
reactions involved are:

A + B C

B+ C D
The rate of reaction corresponding to each species is shown below.

r A =k 1 [ A ][ B ]

r B =k 1 [ A ][ B ] +k 2 [ B ] [ C ]
r C =k 1 [ A ][ B ]k 2 [ B ] [ C ]

r D=k 2 [ B ][ C ]
a. Macroscopic mass balance
The analysis started with the fixed volume of batch reactor and the given initial
concentration of each species as well as rate constants.

[ A ] 0=1 mol/l t
[ B ]0 =0.7 mol /l t
[ C ] 0=0 mol/l t
[ D ]0 =0 mol /l t
k 1=k 2=0.2

mol . min

For the start time of zero until final time at 15 minutes, the macroscopic mass
balance for all the reactions are as follows:

d [ A]
=k 1 [ A ][ B ]
dt
d [ B]
=k 1 [ A ] [ B ] +k 2 [ B ][ C ]
dt

d[C]
=k 1 [ A ] [ B ]k 2 [ B ] [ C ]
dt

Reaction Systems Coursework 2013 5

Siti Najlaa Othman (8504210) & Norul Malakiah Sidek (8208683)

d [ D]
=k 2 [ B ] [ C ]
dt
To solve these integral equations, ODE45 solver is used to obtain the
concentration for each species C A, CB, CC and CD over the time span. The MATLAB
code below used the built-in function ODE45 to compute all the concentrations.
The graph of concentrations vs time is plotted in figure below.
It can be seen from the graph that

b. Stochastic Simulation