Name: Teng Guang Jie

Assignment 2

Matric Number: U1221678K

1) Describe the preferred reactor system and reaction conditions to maximize

the desired product D.

Using equation method to explain

In order to maximise desired product D,

must be maximised.

As seen from the equation, in order to maximise selectivity, the first term,
must be maximised and the second term,
must be minimised.
In order to do that, concentration of A must be maximised while concentration of D in the
reactor must be minimised.
For temperature, in order to maximise first term,

must be minimised and

and

Name: Teng Guang Jie

to minimise second term,

Assignment 2
Matric Number: U1221678K
must be maxmised. However, in order to do so,
temperature
must be low for the first term, and high for the second term. The effect of temperature is
stronger in the first term than the second term as the constant attached to exponential function
in the first term are much bigger than the constant attached to the exponential function in the
second term, hence to maximise selectivity, temperature must be low.

1) Using theoretical explanation

For parallel irreversible reactions, reaction 1A and reaction 3A, higher temperature will
favour the reaction with higher activation energy. In order to maximise product D, reaction
3A must be suppressed. In order to supress reaction 3A, the reactor must run at low
temperature. However, the temperature must not be so low such that the desired conversion is
not achieved.
For series irreversible reactions, reaction 1A and reaction 2D, the mixing of fluid in any
composition is the key to the formation of intermediate products. In order to maximise
intermediate desired product D, the fluid of different composition and at different stages of
conversion are not allowed to mix. Hence, a Plug Flow Reactor (PFR) without any recycle
stream would favour the formation of product D since PFR prevents any backmixing of the
stream.
For irreversible reactions, reaction 1A and reaction 2D, in order to maximise product D, the
concentration of A must be high while the concentration of D must be low. Since D is an
intermediate product that is formed, in order to minimise the concentration of D, either a low
conversion reactor could be used such that not much D is accumulated in the reactor or a
membrane reactor could to used to remove any product D that is produced. A membrane
reactor is preferred as a relatively higher conversion could be achieved with higher
selectivity of D.
Hence in summary, from both explanations, in order to maximise product D, a PFR
with membrane in it to allow removal of product D, running at low temperature and
with high concentration of A must be used. The diagram belows shows the desired
reactor system and conditions.
Pure D

Membrane that allows D

to pass through only

Low temperature
Pure A

Unconsumed A
Pure D

2) (Part 1) What reactor and conditions would you choose to maximize

?

Using equation method to explain

In order to maximize selectivity, the top term must be maximized and the bottom term must
be minimized.
Since temperature only affects the bottom term, to maximize selectivity, temperature must be
high to minimize

term.

For concentration, CD must be low to minimize

term on top and bottom to

term
maximize selectivity of D. CA on the other hand must be high to minimize
on top and bottom to maximize selectivity of D. It is noted that CA exist on
term
and increasing CA would reduce the top term. However, since the effect of CA is stronger in
term than
term due to the constant attached and the reaction order which
CA is raised to, the concentration of A must be maximized to maximize selectivity of D.
Using theoretical explanation
For parallel irreversible reactions, reaction 1A and reaction 2B, higher temperature will
favour the reaction with higher activation energy. In order to maximise product D, reaction
2B must be suppressed. In order to supress reaction 2B, the reactor must run at high
temperature.

2) (Part1) For series irreversible reactions, reaction 1A and reaction 3D, the mixing of fluid
in any composition is the key to the formation of intermediate products. In order to
maximise intermediate desired product D, the fluid of different composition and at different
stages of conversion are not allowed to mix. Hence, a Plug Flow Reactor (PFR) without
any recycle stream would favour the formation of product D since PFR prevents any
backmixing of the stream.
For irreversible reactions, reaction 1A and reaction 3D, in order to maximise product D, the
concentration of A must be high while the concentration of D must be low. Since D is an
intermediate product that is formed, in order to minimise the concentration of D, either a low
conversion reactor could be used such that not much D is accumulated in the reactor or a
membrane reactor could to used to remove any product D that is produced. A membrane
reactor is preferred as a relatively higher conversion could be achieved with higher
selectivity of D. The concentration of B does not matter much since the order of
concentration B is raised to the same order in all the reactions.
Hence in summary, from both explanations, in order to maximise product D, a PFR
with membrane in it to allow removal of product D, running at high temperature and
with high concentration of A must be used. The diagram belows shows the desired
reactor system and conditions.

Pure D

Membrane that allows D

to pass through only

High temperature
Pure
A,
Pure
B

Pure
D

Unconsume
d A U1
produced

2) (Part 2) What temperature (300K<T<700K) would you recommend to

3
maximize the overall selectivity for CA0 = CB0 = 1 mol/dm and V0 = 1
3
dm /min?
Based on selectivity equation above, we concluded that high temperature will lead to higher
selectivity. However, in order to solve for the exact temperature (300K<T<700K), we need to
assume some variables and use polymath.
Before using polymath, we will need to follow the algorithm to find out the inputs to
polymath. Assuming it is PFR reactor, ODE solver function is used. Assuming, it is a liquid
3
phase reaction and reaction volume is 50dm .
Reaction equation
Note: Q2 Part
2 is optional
question.

Reaction 1:
Reaction 2:
Reaction 3: D+
Mole balance

(elementary)
(elementary)
(1)

(2)
(3)
(4)
(5)

Rate law
(6
)
(7
)

(8)
(9)
(10)

(11)
(12)
(13)

Note: The equations

from rate law
onwards are keyed as
explicit equations in
polymath

2)

Reaction 1
(14)
(15)

Reaction 2
(16)
(17)

Reaction 3
(18)
(19)

Stoichiometry

(20)

(21)
(22)
(23)

(24)

2) Parameters
(25)
(26)
(27)
(28)
(29)
(30)
(31)
(32)
(33)
(34)
(35)
(36)
(37)
(38)
(39)
(40)
(41)

Since temperature is unknown and we need it for polymath to work, assume T=700K.
Keying in all the 41 equations into polymath and click the violet button, obtain the highest
3
overall selectivity. The highest overall selectivity is 0.0004303 at V=1.027881dm and
T=700K as seen below.

Table Overall Selectivity results at 700K

2 (Part 2)) Using the same equations, change T=300K.

Table Overall Selectivity results at 300K

At similar reactor volume, the selectivity is much small.
In order to determine if there is turning point in the range of 300K to 700K, multiple attempts
were made.
In conclusion, there is no turning point found and hence I would recommend higher
temperature at 700K to maximize the overall selectivity of D.
However, points to note are that even though higher temperature gives higher overall
selectivity, we must take into consideration of the deactivation temperature of catalyst (if
available) and the possible risk of thermal runaway reaction (safety concern).

3) Use Polymath to calculate and plot the molar flow rate of each component in a
PFR with volume of 2500 liters. Describe how you would determine the
volume of a PFR which will maximize the yield of desired product B.
Before using polymath, we will need to follow the algorithm to find out the inputs to
polymath. Since it is PFR reactor, ODE solver function is used. It is also a liquid phase
reaction.
Reaction equation
Reaction 1:
Reaction 2:
Reaction 3:
Reaction 4:
Mole balance

(elementary)
(elementary)
(elementary)

Note: Reaction 1 is
the forward
reaction of the
reversible shown
while reaction 2 is
the backward
reaction of the

(elementary)
(1)

(2)
(3)
(4)

Rate law
(5
)
(6
)

(7)
(8)
(9)
(10)
(11)

Note: The equations

from rate law
onwards are keyed as
explicit equations in
polymath

(12)

Reaction 1
(13)

3)

Reaction 2
(14)
Reaction 3
(15)
Reaction 4
(16)

Stoichiometry

(17)

(18)
(19)
(20)

Parameters
(21)
(22)
(23)
(24)

(25)
(26)
(27)
(28)
(29)
(30)
(31)
(32)
(33)
(34)
1
0

3) After keying all the 34 equations in Polymath, click the violet button to generate the plot
of molar flow rate against reaction volume. The graph is as shown below.

Around
3
1500dm

Graph Molar flow rate against reaction volume (PFR)

From the graph, we can see the turning point of the flow rate of component B. This turning
3
indicates the maximum amount of B that can be yield at volume flow rate of 200dm /sec.
Reading off the graph at the x-axis, we can see the reaction volume of the PFR needed to
achieve such yield. Hence, from the graph, the volume of PFR needed is roughly around 1500
3
dm .
In order to determine the exact reactor volume needed, using the equations keyed in just now,
polymath was used to generate the results in table form, hence from the table below, it can be
3
seen that at maximum molar flow rate of B, the volume is 1541.354dm .

Table determine reactor volume needed for max flow rate of B

1
1

3)In order to determine the maximum yield of B, we need to input one more equation into the
polymath, Y=if(V>0.0001)then(Fb/(400-Fa))else(0), where the 400 represents the FA0.

Table Determine max yield of B

From the table in polymath, we can see that the max yield of B is 0.545 and the volume of
3

reactor needed is 641.3544dm .

4) Plot the species concentrations and the conversion of A as a function of the

distance (ie volume) down a 50dm3 PFR. Note any maxima
Before using polymath, we will need to follow the algorithm to find out the inputs to
polymath. Since it is PFR reactor, ODE solver function is used. It is also a liquid phase
reaction.
Reaction equation
Reaction 1:

(elementary)

Reaction 2:
Reaction 3:

(elementary)

Mole balance
(1)
(2)
(3)
(4)
(5)
(6)

Note: The equations

from rate law
onwards are keyed as
explicit equations in
polymath

Rate law
(7)
(8)
(9)
(10)
(11)
(12)
(13)
(14)
(15)

4)

Reaction 1
(16)
(17)
(18)
Reaction 2
(19)
(20)
(21)

Reaction 3
(22)
(23)
(24)

Stoichiometry

(25)

(26)
(27)
(28)
(29)

(30)

Parameters
(31)

(32)
(33)

(34)

4)

(35)
(36)
(37)
(38)
(39)
(40)
(41)
(42)
(43)

After keying all the 43 equations into Polymath, press the violet button and create the graphs.

Around
3
26dm
Around 4dm3

Graph Concentration vs volume of PFR

From the graph above, we can see that the concentration of D and concentration of C falls
after some time. The fall is due to the product being consumed in side reactions. However,
the fall in C takes place much earlier and faster than the fall in D. This is due to the reactions
consuming C has a larger rate constant k, than the rate constant for reactions consuming D.
Furthermore, the reactions producing D has a larger rate constant than the rate constant for
the reaction producing C, hence, with a push and pull effect, the fall in C is much faster and
greater.

Table The maximum concentration of C

Product E and F will not have maxima since it is not intermediate products and will continue
increasing till all the reactants have been consumed.

4)
Table The maximum concentration of D
From the tables above, we can see that product D has a maximum concentration of 0.675
3

at 26.59dm and product C has a maximum concentration of 0.197

at 4.24 dm .

Graph Conversion of A vs volume of PFR

Note: I could not change the line color; hence the faint gray (default color) w

From the graph above, we can see that the conversion of A is increasing fast initially and
slowed down towards the end of reactor.
This trend could be due to the following reason. Initially, there were high concentration of A
and B in the solution, hence driving the rate of reaction D1. However, as time passed by, the
concentration of A and B drops, slowing the rate of reaction D1. Furthermore, the
concentration of D increases very fast initially (as seen in the concentration graph), hence
driving the rate of reaction E2. However, towards the end, the increase in concentration of D
is smaller than the decrease in concentration of A, hence slowing down rate of reaction of
E2. With these two effects controlling rD1 and rE2, the conversion of A would be fast initially
and slow towards the end, since A only took part in these two reactions.
3

In the reactor volume of 50dm , conversion of A did not hit a maxima point and is continue
to increase towards the end.

5a) Plot the concentrations of A, R, and S as a function of time in a batch

o
reactor at 410 C noting when maximum in R occurs.
Before using polymath, we will need to follow the algorithm to find out the inputs to
polymath. Since it is batch reactor, ODE solver function is used. It is also a gas phase
reaction. However, since pressure and temperature remains constant, volume of reactor
remains constant as well, hence the gas phase mole balance is simplified to liquid phase mole
balance in batch reactor. Assume time of reaction=6000s.
Reaction equation
Reaction 1:

(elementary)

Reaction 2:

(elementary)

Reaction 3:

(elementary)

Mole balance
(1)
(2)
(3)
Note: The equations
from rate law
onwards are keyed as
explicit equations in
polymath

Rate law
(7)
(8)
(9)
(10)
(11)
(12)
Reaction 1
(13)

Reaction 2
(14)

5a)

Reaction 3
(15)
(16)

Stoichiometry
(17)
(18)
(19)

Parameters
(20)
(21)
(22)
(23)

Note: R1
and R2 are
molar gas
constants
with

(24)
(26)

(25)

(27)
(28)
(29)
(30)
(31)
(32)
(33)
(34)

After keying all the 34 equations into Polymath, press the violet button and create the graph.

Around 900s

Graph molar concentrations against time (T=410 C)

Table Time needed for maximum R

From the table above, it can be seen that time of 851.39 seconds is need to achieve maximum
concentration of product R. The maximum concentration of R is 0.006767

5b) Repeat (a) for temperatures of 430 C and 390 C.

o

Replace equation (21) with T=430 C=703K. Ct0=CAo =

. Plot the graph.

Around 400s

Graph molar concentrations against time (T=430 C)

Table Time needed for maximum R

From the table above, it can be seen that time of 365.29 seconds is need to achieve maximum
concentration of product R. The maximum concentration of R is 0.0061392

2
0

5b) Replace equation (21) with T=390oC=663K. Ct0=CAo =

. Plot the graph.

2
1

Around
2500s

Graph molar concentrations against time (T=390 C)

Table Time needed for maximum R

From the table above, it can be seen that time of 2417.79 seconds is need to achieve
maximum concentration of product R. The maximum concentration of R is 0.007454

End Of Solution To Assignment 2