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686184: Reactor optimisation and

sensitivity
In almost all chemical processes, there is a condition at which production is maximised at the
lowest cost and a minimum amount of time. This condition is referred to as the optimal
operating condition. Reaction parameters such as reactor temperature, pressure and reactant
feed rate can always be manipulated in such a way that the reactors optimal condition can be
established. Roughly when the reactor reaches optimal condition is when reactor dependant
variables such as conversion and reaction rate reach maximum values at the lowest possible
values of pressure, temperature, amount of catalyst and ultimately operational costs without
any structural damage or human health risk.
The rate of hydro-deoxygenation (reaction rate) in the trickle bed reactor highly dependent on
the pressure of the hydrogen gas by the following reaction ,(Levenspiel, 1999)
r A=

P Ag
H
H
HA
1
+ A + A +
k Ag ai k Al ai k Ac ac ( k C B ) A F s

(1)
From the above equation it can be observed that the partial pressure of the hydrogen can be
r
manipulated to observe how the rate of consumption of hydrogen ( A ) will behave
towards that change.
Since the operation temperature the reactor can be specified, the Henrys constant (

HA

can be estimated from the specified temperature irrespective of the hydrogen gas pressure
since the bio oil-hydrogen mixture cannot be assumed to be an ideal mixture. Due to the nonideal characteristic of the mixture, the mass transfer coefficients can be also be assumed to
be independent of the pressure of the hydrogen gas, hence they can be estimated using other
methods which do not involve the pressure of the hydrogen gas. With the above-mentioned
assumptions taken into consideration, equation can be rewritten as follows,
r A=

P Ag
Z

(2)
The parameter Z is a constant. Equation 2 is the objective function which can be used to show
the effect which the partial pressure of hydrogen has on the reaction rate at assuming that all
other parameters can be maintained at constant values.
1

Bio oil hydro-deoxygenation characteristics are very complex and reliable kinetic model
which accurately represent the reaction process is very limited. As such dominant
components within the bio oil are commonly used to illustrate the reaction mechanism. 4methylacetophenone (a ketone representative) is one of the dominant compounds which
makeup the bio oil as such its HDO reaction mechanism be written as follows
C 9 H 10 O+6 H 2 C 9 H 20 + H 2 O

(3)

At reaction temperature of 613 K, the relationship between the compound conversion and the
reciprocal of the reaction rate can be observed as follows:

4-methylacetophenone
12
10
8
1/Rc (l*sec/mol)

6
4
2
0
0

0.2

0.4

0.6

0.8

1.2

Conversion of 4-methylacetophenone

Figure 1 Rate of consumption 4-methylacetophenone over a range of conversion at 600


Pa hydrogen

4-methylacetophenone
12
10
8
1/Rc (l*sec/mol)

6
4
2
0
0

0.2

0.4

0.6

0.8

1.2

Conversion of 4-methylacetophenone

Figure 2 Rate of consumption 4-methylacetophenone over a range of conversion at 500


Pa hydrogen

4-methylacetophenone
12
10
8
1/Rc (l*sec/mol)

6
4
2
0
0

0.2

0.4

0.6

0.8

1.2

Conversion of 4-methylacetophenone

Figure 3 Rate of consumption 4-methylacetophenone over a range of conversion at 800


Pa hydrogen

Discussion
The figures observed above show that although the rate of consumption of 4methylacetophenone follow the same pattern over various partial pressure of hydrogen
manipulating the pressure of the hydrogen gas can be used to find the optimum conversion at
the lowest energy requirements for compressing.
From literature it has been established that the roughly the conversion of the 4methylacetophenone is aroun 80% at the 613 K (Ancheyta, 2013). This means that fixing the
conversion at 0.8 a very low value of 1/rC is required in order to experience the highest rate
of consumption of 4-methylacetophenone for HDO to occur. From the above plot it can be
that when the partial pressure of the hydrogen gas is 500 Pa hence the optimal condition is
located.

Bibliography
Ancheyta, J. (2013). Modeling of Catalytic Hydroprocessing. In J. Ancheyta, Modeling of
Processes and Reactors for Upgrading of Heavy Petroleum (pp. 210-219). New York:
Taylor & Francis Group, LLC.
Levenspiel, O. (1999). Chemical Reaction Engineering (3rd ed.). New York: John Wiley &
Sons.