UNIVERSITY OF ANTIOQUIA

ENGIN EER IN G FA C ULTY

REACTOR ANALYSIS AND DESIGN
Semester 2024-1

Homework 2
The material Balance for Chemical Reactors

Francisco Danilo Londono Garcia *, Daniel Moreno Cañaveral *, Lic Amiris Perea
Cuesta*
*Student, Antioquia University, Engineering Faculty, Chemical Engineering Department,
Medellin, Antioquia, Colombia.

Exercises of Chemical Reactor Analysis and Design Fundamentals Rawlings, J. B.

(2002).Chapter 4.

Exercise 4.3: CSTR performance

A liquid phase reaction:
𝑘
𝐴 + 𝐵 ⟶ 𝐶, 𝑟 = 𝑘𝐶𝐵 𝐶𝐴2

Takes place in a CSTR of volume 𝑉𝑅 in the presence of a large excess of reactant B. Assume the
reactor achieves 50% of conversion of A at steady state.

SOLUTION
Considerations

• At liquid phase and since the reaction is not specified to be a polymerization nor other kind
of reaction with density change, we consider that the density is constant and therefore the
flowrate is constant aswell.
• The concentration of reactant B 𝑐𝐵 is so large compared to 𝑐𝐴 that the conversion of A makes
a negligible effect on 𝑐𝐵
• Isothermal reaction
• Diagram of the initial reaction conditions:
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REACTOR ANALYSIS AND DESIGN
Semester 2024-1

a) What is the steady state conversion if the original reactor is replaced by two CSTRs of
𝑽𝑹 /𝟐 in series?
Considering the steady state mole balance of reactant A in the CSTR reactor represented by the
following expression:
𝑄𝑓 𝑐𝐴𝑓 − 𝑄𝑐𝐴 + 𝑅𝐴 𝑉𝑅 = 0 (𝐸𝑞. 1.1)

Where the flowrates at the feed 𝑄𝑓 and at the exit 𝑄 are equal because of the consideration of
constant density. And expressing the given conversion as:
𝑄𝑓 𝑐𝐴𝑓 − 𝑄𝑐𝐴 𝑐𝐴𝑓 − 𝑐𝐴
𝑥𝐴 = = = 0.5 (𝐸𝑞. 1.2)
𝑄𝑓 𝑐𝐴𝑓 𝑐𝐴𝑓

From equation 1.2 we can find that the concentration of A at the exit of the first reactor is:
𝑐𝐴 = (1 − 0.5)𝑐𝐴𝑓 = 0.5𝑐𝐴𝑓 (𝐸𝑞. 1.3)

In the mole balance (Eq. 1.1) we can replace the result of 𝑐𝐴 (Eq. 1.3) and the consideration of
𝑄𝑓 = 𝑄:
𝑉𝑅
𝑐𝐴𝑓 − 0.5𝑐𝐴𝑓 + 𝑅𝐴 =0 (𝐸𝑞. 1.4)
𝑄
Considering that the definition of spatial time 𝜏 is 𝑉𝑅 ⁄𝑄, and the production rate of A with the
given reaction rate is:

𝑅𝐴 = −𝑘𝑐𝐵 𝑐𝐴2 (𝐸𝑞. 1.5)

Where 𝑐𝐵 is constant due to its larger concentration. Expression 1.4 can be simplified as:
2
0.5𝑐𝐴𝑓 − 𝑘𝑐𝐵 (0.5𝑐𝐴𝑓 ) 𝜏 = 0

1 − 0.5𝑘𝑐𝐵 𝑐𝐴𝑓 𝜏 = 0
1 2
⟹𝜏= = (𝐸𝑞. 1.6)
0.5𝑘𝑐𝐵 𝑐𝐴𝑓 𝑘𝑐𝐵 𝑐𝐴𝑓

At this point we must remember that 𝜏 is 𝑉𝑅 ⁄𝑄, and reducing the reactor volume by a half
while keeping the rest of reaction conditions the same will reduce the spatial time by a half as
well:
𝑉 ⁄2 𝜏 1 2
𝜏′ = = ⟹ 𝜏′ = ∙ (𝐸𝑞. 1.7)
𝑄 2 2 𝑘𝑐𝐵 𝑐𝐴𝑓

Equation 1.7 will allow us to express the mole balances for the new reactor system in terms of
its spatial time:

• Reactor 1:

𝑐𝐴𝑓 − 𝑐𝐴1 − 𝑘𝑐𝐵 𝑐𝐴21 𝜏 ′ = 0

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𝑘𝑐𝐵 𝑐𝐴21
⟹ 𝑐𝐴𝑓 − 𝑐𝐴1 − = 0 (𝐸𝑞. 1.8)
𝑘𝑐𝐵 𝑐𝐴𝑓

We transform equation 1.8 into a quadratic polynomial that can be solved by the general
formula:
2
𝑐𝐴21 + 𝑐𝐴1 𝑐𝐴𝑓 − 𝑐𝐴𝑓 =0 (𝐸𝑞. 1.8.1)

2 2
−𝑐𝐴𝑓 ± √𝑐𝐴𝑓 + 4𝑐𝐴𝑓 𝑐𝐴𝑓
⟹ 𝑐𝐴1 = = (−1 ± √5) (𝐸𝑞. 1.9)
2 2
Since √5 is approximately 2.23, the negative term on equation 1.9 has no physical sense.
Therefore, the concentration of A at the exit of the firs reactor is:

√5 − 1
𝑐𝐴1 = 𝑐𝐴𝑓 (𝐸𝑞. 1.10)
2
• Reactor 2: To this reactor enters a flow with the concentration that exits reactor 1. Then, the
mole balance is:

𝑐𝐴1 − 𝑐𝐴2 − 𝑘𝑐𝐵 𝑐𝐴22 𝜏 ′ = 0 (𝐸𝑞. 1.11)

Using the already found expression for 𝑐𝐴1 (𝐸𝑞. 1.10) and 𝜏 ′ (𝐸𝑞. 1.7):

√5 − 1 𝑘𝑐𝐵 𝑐𝐴22
∙ 𝑐𝐴𝑓 − 𝑐𝐴2 − =0
2 𝑘𝑐𝐵 𝑐𝐴𝑓

√5 − 1 2
⟹ 𝑐𝐴22 + 𝑐𝐴2 𝑐𝐴𝑓 − ∙ 𝑐𝐴𝑓 = 0 (𝐸𝑞. 1.12)
2
Equation 1.12 is solved as well with the general formula for quadratic equations:

2 √5 − 1 2
−𝑐𝐴𝑓 ± √𝑐𝐴𝑓 − 4 (− 2 ∙ 𝑐𝐴𝑓 ) 𝑐𝐴𝑓
𝑐𝐴2 = = (−1 ± √1 + 2(√5 − 1)) (𝐸𝑞. 1.13)
2 2

Since the negative root of equation 1.13 is physically meaningless, the concentration of A at
the exit of reactor 2 is:

√2√5 − 1 − 1
𝑐𝐴2 = 𝑐𝐴𝑓 = 0.432 ∙ 𝑐𝐴𝑓 (𝐸𝑞. 1.14)
2
Using the definition of conversion expressed in equation 1.2, we can find that for this new
reactor arrangement, the steady state conversion is:
𝑐𝐴𝑓 − 𝑐𝐴 2
𝑥𝐴 2 = = 0.568
𝑐𝐴𝑓
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b) What is the conversion if the original reactor is replaced by three CSTRs of volume 𝑉𝑅 /3 in
series?
Considering that this new reactor arrangement is compared again with the single vessel reactor,
we can still consider the conclusions we made for the spatial time at the initial reactor:
2
𝜏= (𝐸𝑞. 1.6)
𝑘𝑐𝐵 𝑐𝐴
With the same flowrate than the initial reactor, for this 3 equal volume CSTRs, the spatial time
is divided by three as well:
1 2
𝜏 ′′ = 𝜏 = (𝐸𝑞. 1.15)
3 3𝑘𝑐𝐵 𝑐𝐴
Following the same procedure of item a, the consecutive conversion at the exit of each reacto
is determined:

• Reactor 1: Mole balance:

𝑘𝑐𝐵 𝑐𝐴21 2
𝑐𝐴𝑓 − 𝑐𝐴1 − ∙ = 0 (𝐸𝑞. 1.16)
𝑘𝑐𝐵 𝑐𝐴𝑓 3

2
2𝑐𝐴2! + 3𝑐𝐴1 𝑐𝐴𝑓 − 3𝑐𝐴𝑓 = 0 (𝐸𝑞. 1.16.2)

√33 − 3
⟹ 𝑐𝐴1 = 𝑐𝐴𝑓 ∙
2
• Reactor 2: this mole balance uses the result of 𝑐𝐴1 from the previous reactor:
𝑘𝑐𝐵 𝑐𝐴22 2
𝑐𝐴1 − 𝑐𝐴2 − ∙ = 0 (𝐸𝑞. 1.17)
𝑘𝑐𝐵 𝑐𝐴𝑓 3

2𝑐𝐴22 + 3𝑐𝐴2 𝑐𝐴𝑓 − 3𝑐𝐴1 𝑐𝐴𝑓 = 0 (𝐸𝑞. 1.17.2)

√9 + 6(√33 − 3) − 3
⟹ 𝑐𝐴2 = 𝑐𝐴𝑓 ∙
4
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• Reactor 3: Equivalently to the development of reactor 2, this uses the result of this:
𝑘𝑐𝐵 𝑐𝐴23 2
𝑐𝐴2 − 𝑐𝐴3 − ∙ = 0 (𝐸𝑞. 1.18)
𝑘𝑐𝐵 𝑐𝐴𝑓 3

2𝑐𝐴3 + 3𝑐𝐴3 𝑐𝐴𝑓 − 3𝑐𝐴2 𝑐𝐴𝑓 = 0 (𝐸𝑞. 18.2)

√9 + 6 (√9 + 6(√33 − 3) − 3) − 3
⟹ 𝑐𝐴3 = 𝑐𝐴𝑓 ∙
4
With the final concentration of A expressed in equation 18.2, it is possible to calculate the final
conversion with the definition in equation 1.2:
𝑐𝐴𝑓 − 𝑐𝐴3 𝑐𝐴
𝑥𝐴3 = = 1 − 3 = 0.597
𝑐𝐴𝑓 𝑐𝐴𝑓

c) What is the conversion if the original reactor is replaced by a plug flow reactor of volume 𝑉𝑅 ?
Considering the same reaction system as before with the only difference being the shape of the reactor,
it is possible to consider that the final spatial time (𝜏) in the PFR will the same as the case of the
CSTR. Additionally, the same consideration of constant density allows the simplification of the PFR
mole balance at steady state:

𝑑𝑁𝑗 𝑑(𝑐𝑗 𝑄)
= 𝑅𝑗 ⟹ = 𝑅𝑗 (𝐸𝑞. 1.19)
𝑑𝑉 𝑑𝑉
𝑑𝑐𝑗 𝑑𝑐𝑗
⟹ 𝑄 = = 𝑅𝑗 (𝐸𝑞. 1.20)
𝑑𝑉 𝑑𝜏
The mole balance for A is:
𝑑𝑐𝐴
= −𝑘𝑐𝐵 𝑐𝐴2 (𝐸𝑞. 1.21)
𝑑𝜏
Solving by variable separation:
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𝑐𝐴 𝜏
𝑑𝑐𝐴
∫ 2 = − ∫ 𝑘𝑐𝐵 𝑑𝜏 (𝐸𝑞. 1.22)
𝑐𝐴𝑓 𝑐𝐴 0

Integrating:
1 1 1 1
−( − ) = −𝑘𝑐𝐵 𝜏 ⟹ − = 𝑘𝑐𝐵 𝜏 (𝐸𝑞. 1.22.2)
𝑐𝐴 𝑐𝐴𝑓 𝑐𝐴 𝑐𝐴𝑓

Using the value of 𝜏 determined with the reactor of reference in equation 1.6: 𝜏 = 2⁄𝑘𝑐 𝑐
𝐵 𝐴𝑓

1 1 2𝑘𝑐𝐵
− = (𝐸𝑞. 1.23)
𝑐𝐴 𝑐𝐴𝑓 𝑘𝑐𝐵 𝑐𝐴𝑓
1 2 1 𝑐𝐴𝑓
= + ⟹ 𝑐𝐴 =
𝑐𝐴 𝑐𝐴𝑓 𝑐𝐴𝑓 3

The final conversion in the PFR will be then:

𝑐𝐴𝑓 − 𝑐𝐴 1
𝑥𝐴 = = 1 − = 0.666
𝑐𝐴𝑓 3

Conclusions:
From the items a and b of the exercise we observe that performance of a CSTR reactor is directly
dependent of its spatial time. Reducing the reactor volume and therefore reducing 𝜏 decreases
conversion of a single reactor. Nonetheless, if the volume is now separated in two equal volume tanks
the total spatial time will remain the same (𝜏 = 2𝜏′) the overall performance of both reactors will not
be the same as having one single bigger tank, whether the performance is worse or better will depend
on the kinetics of the reaction.
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Exercise 4.5: Dynamic CSTR

A CSTR is used to convert A to products B and C via the following liquid-phase reaction:
𝑘
𝐴 ⟶ 𝐵+𝐶

The reaction is first order in A and irreversible. The tank initially is charged with species A at
concentration 𝐶𝐴0 . At time zero, the feed pump is turned on and delivers constant flowrate 𝑄𝑓 . The
feed concentration of A is 𝐶𝐴𝑓 , which is also constant. The tank volume is 𝑉𝑅 . Liquid density change
due to reaction may be neglected.
a) Write down and solve the dynamic material balance for component A
Starting from the mole balance of species A and from the considerations of constant density, we
consider that although the pumps are open right at the initial time. The flowrate at the feed and at the
exit are always the same. Therefore
𝑑𝑁𝐴 𝑑(𝑐𝐴 𝑉𝑅 )
= = 𝑄𝑓 𝑐𝐴𝑓 − 𝑄𝑐𝐴 + 𝑅𝐴 𝑉𝑅 (𝐸𝑞. 2.1)
𝑑𝑡 𝑑𝑡
Dividing by 𝑉𝑅 and considering that the reaction is first order in A and irreversible:
𝑑𝑐𝐴 1
= (𝑐𝐴𝑓 − 𝑐𝐴 ) − 𝑘𝑐𝐴 (𝐸𝑞. 2.2)
𝑑𝑡 𝜏
𝑑𝑐𝐴 1 1
+ 𝑐𝐴 ( + 𝑘) = 𝑐𝐴𝑓 (𝐸𝑞. 2.3)
𝑑𝑡 𝜏 𝜏
Equation 2.3 is a nonhomogeneous first order differential which its solution should be written as the
sum of the particular solution and the homogeneous solution. The particular solution is obtained from
2.3 by using the integrating factor:
1 1
+𝑘)𝑑𝑡 ( +𝑘)𝑡
𝑒 ∫(𝜏 =𝑒 𝜏 (𝐸𝑞. 2.4)

Equation 2.3 multiplied by the integrating factor:

1
( +𝑘)𝑡 𝑑𝑐𝐴 1 1
( +𝑘)𝑡 1 1
( +𝑘)𝑡
𝑒 𝜏 ∙ + 𝑐𝐴 ( + 𝑘) ∙ 𝑒 𝜏 = 𝑐𝐴𝑓 ∙ 𝑒 𝜏 (𝐸𝑞. 2.5)
𝑑𝑡 𝜏 𝜏

𝑑 1
( +𝑘)𝑡 1 1
( +𝑘)𝑡
⟹ (𝑐𝐴 ∙ 𝑒 𝜏 ) = 𝑐𝐴𝑓 ∙ 𝑒 𝜏
𝑑𝑡 𝜏

1
( +𝑘)𝑡 1 1
( +𝑘)𝑡 𝑐𝐴𝑓 1
( +𝑘)𝑡
𝑐𝐴 ∙ 𝑒 𝜏 = ∫ 𝑐𝐴𝑓 ∙ 𝑒 𝜏 = ∙𝑒 𝜏 (𝐸𝑞. 2.6)
𝜏 1 + 𝜏𝑘
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The particular solution is the constant solution:

1
( +𝑘)𝑡 𝑐𝐴𝑓 1
( +𝑘)𝑡
𝑐𝐴 ∙ 𝑒 𝜏 = ∙𝑒 𝜏
1 + 𝜏𝑘
𝑐𝐴𝑓
⟹ 𝑐𝐴 =
1 + 𝜏𝑘
Now, the homogeneous solution is obtained from forcing the right side of equation 2.3 to be zero:
𝑑𝑐𝐴 1
+ 𝑐𝐴 ( + 𝑘) = 0 (𝐸𝑞. 2.3′ )
𝑑𝑡 𝜏
Solving with the same integrating factor:
1
( +𝑘)𝑡
𝑒 𝜏 (𝐼𝑛𝑡𝑒𝑔𝑟𝑎𝑡𝑖𝑛𝑔 𝑓𝑎𝑐𝑡𝑜𝑟)
Equation 2.3’ multiplied by the integrating factor:
1
( +𝑘)𝑡 𝑑𝑐𝐴 1 1
( +𝑘)𝑡
𝑒 𝜏 ∙ + 𝑐𝐴 ( + 𝑘) ∙ 𝑒 𝜏 = 0 (𝐸𝑞. 2.7)
𝑑𝑡 𝜏
𝑑 1
( +𝑘)𝑡
⟹ (𝑐𝐴 ∙ 𝑒 𝜏 )=0
𝑑𝑡
The integrating both sides by the time:
𝑑 1
( +𝑘)𝑡
∫[ (𝑐𝐴 ∙ 𝑒 𝜏 )] 𝑑𝑡 = ∫ 0𝑑𝑡
𝑑𝑡
1
( +𝑘)𝑡
⟹ 𝑐𝐴 ∙ 𝑒 𝜏 − 𝑎 = 0 (𝐸𝑞. 2.8)
Where −𝑎 is the constant of integration.
1
−( +𝑘)𝑡
𝑐𝐴 = 𝑎 ∙ 𝑒 𝜏 (𝐸𝑞. 2.9)
In this case, 𝑎 is a constant that depends on the initial conditions of the system. Since in this case we
have the tank initially fed with a concentration 𝑐𝐴0 :

𝑐𝐴 (𝑡 = 0) = 𝑐𝐴0 (𝐸𝑞. 2.10)

Replacing in equation 2.9:

𝑐𝐴0 = 𝑎 ∙ 𝑒 −0 ⟹ 𝑎 = 𝑐𝐴0 (𝐸𝑞. 2.11)

Summing both the particular and the homogeneous solution after solving the initial values:
1
−( +𝑘)𝑡 𝑐𝐴𝑓 1
( +𝑘)𝑡
𝑐𝐴 (𝑡) = 𝑐𝐴0 ∙ 𝑒 𝜏 + [1 − 𝑒 𝜏 ] (𝐸𝑞. 2.12)
1 + 𝑘𝜏
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b) Sketch the solution, 𝐶𝐴 (𝑡) versus 𝑡, for the tank initially with solvent, 𝐶𝐴0 = 0. On the same plot,
sketch the solution for the tank initially feed with 𝐶𝐴0 = 𝐶𝐴𝑓 . Clearly label on your plot the initial
and steady state concentrations for both curves
Defining an initial feed concentration of A in 1 𝑚𝑜𝑙/𝐿, equation 2.12 is solved with the parameters
given in item c. That include a volume 𝑉𝑅 = 50𝑚3 and a flowrate 𝑄𝑓 = 5𝐿/𝑠. The spatial time is
then 119.05 𝑚𝑖𝑛.

Figure 1 dynamic behavior of a CSTR with different initial concentrations.

c) For a 50𝑚3 tank with a flowrate of 7 𝐿/𝑠 and rate constant 𝑘 = 0.02𝑚𝑖𝑛−1 , what is the stay state
conversion of A?
Additional to the given parameters, we consider an feed concentration of A at 1 𝑚𝑜𝑙/𝐿. The spatial
time is calculated as:
50000𝐿
𝜏= = 119.048 𝑚𝑖𝑛
𝐿 𝑠
7 𝑠 ∙ 60 𝑚𝑖𝑛

The concentration profile as a function of the time is calculated with equation 2.12 and reported in
𝑚𝑜𝑙
figure 1. It is possible to observe that for this feed concentration, the steady state condition is 0.3 𝐿
.

Conclusion
From figure 1, it is possible to observe that regardless of the initial concentration inside the reactor.
The steady state concentration of the species depend on the kinetics of the reaction that determine the
form of the solution equation and the configuration of the reaction system that include the spatial time
and feed concentration.
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Exercise 4.12: Constant gas flowrate; large or small error?

One of the interesting features of (ideal) gas molecules is that they demand a certain amount of
“territory”. It doesn’t matter if they are heavy or light, big or small – all gas molecules occupy the
same amount of space at a given temperature and pressure; hence the idea of gas law.
Consider the following hypothetical reaction taking place in the gas phase in an isothermal, constant
pressure PFR with a pure A feed stream:
𝐴 → 𝑏𝐵 (4.117)
Derive an expression for the tube volume required to achieve molar conversion of A, 𝑋𝐴 for the
following two cases:
a) Ideal gas equation of state, which we call the correct answer 𝑉𝑅𝑐 .

SOLUTION
Considerations:
• Ideal gas
• P, T constants
• Variation in molar flowrate
• Ideal plug flow assumption
Taking the plug flow reactor in a tube as an ideal-plug flow assumption, that means the flow
is well mixed in the radial and angular directions. Then the fluid velocity in only function of
only the axial direction. Taking a think disk for the reactor volume element (see figure next
figure 4.12.1)

Figure No. 4.12.1 plug flow reactor volume element

In this think disk the concentration does not change over the element, because is well mixed in the
radial an axial direction, so we can express this like:

𝜕(𝐶𝑗 ∆𝑉)
= 𝐶𝑗 𝑄|𝑧 − 𝐶𝑗 𝑄|𝑧+∆𝑧 + 𝑅𝑗 𝐶𝑗 ∆𝑉 (4.12.1)
𝜕𝑡
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Dividing by ∆𝑉 and taking ∆𝑉 tending toward infinity this expression is transformed in to:
𝜕𝐶𝑗 𝜕(𝐶𝑗 𝑄)
=− + 𝑅𝑗 (4.12.2)
𝜕𝑡 𝜕𝑉
Because we are interested in steady state operations, setting the derivative in terms of time to
zero we have the next general molar flow.

𝜕(𝐶𝑗 𝑄)
= 𝑅𝑗 (4.12.3)
𝜕𝑉

Applying this for component A we have:

𝜕(𝐶𝐴 𝑄)
= 𝑅𝐴 = −𝑟𝐴 (4.12.4)
𝜕𝑉
Where, 𝑅𝐴 = −𝑟𝐴 = −𝐾𝐶𝐴

𝜕(𝐶𝐴 𝑄)
= −𝐾𝐶𝐴
𝜕𝑉

From ideal gas 𝑃𝑄 = 𝑁𝑇 𝑅𝑇 and 𝑁𝑇 = ∑ 𝑁𝑖 = 𝑁𝐴 + 𝑁𝐵 (4.12.5)

𝑁𝑇 𝑅𝑇 𝑁𝐴
𝑄= also 𝐶𝐴 =
𝑃 𝑄
𝑁𝐴 𝑃
Then 𝐶𝐴 = ( )
𝑁𝑇 𝑅𝑇

Expressing the mole balance in steady state in terms of the molar flow for A we have:

𝑑𝑁𝐴 𝑁𝐴 𝑁 𝑃
𝑑𝑉𝑅𝐶
= −𝐾 𝑄
= −𝐾 𝑁𝐴 (𝑅𝑇)
𝑇

𝑑𝑁𝐴 𝑁𝐴 𝑃
= −𝐾 ( ) (4.12.6)
𝑑𝑉𝑅𝐶 𝑁𝑇 𝑅𝑇

For the mole balance in steady state in terms of the molar flow for B we have:
𝑑𝑁𝐵
= −𝑏𝑟𝐴
𝑑𝑉𝑅𝐶

To find the molar flow of B we can multiply the molar flow of A by b, and then add the molar flow
of A and B. Making this the result is:
𝑑(𝑏𝑁𝐴 + 𝑁𝐵 )
=0
𝑑𝑉𝑅𝐶
𝑏𝑁𝐴 + 𝑁𝐵 = 𝑁𝐴𝑓 + 𝑁𝐴𝑓 𝑎𝑛𝑑 𝑁𝐵𝑓 = 0

𝑁𝐵 = −𝑏𝑁𝐴 + 𝑁𝐴𝑓
 UNIVERSITY OF ANTIOQUIA
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Replacing this in (4.12.5)

𝑁𝑇 = 𝑁𝐴 −𝑏𝑁𝐴 + 𝑁𝐴𝑓 = 𝑁𝐴𝑓 + 𝑁𝐴 (1 − 𝑏)

𝑁𝑇 = 𝑁𝐴𝑓 + 𝑁𝐴 (1 − 𝑏) (4.12.7)

Replacing (4.12.7) in (4.12.6)

𝑑𝑁𝐴 𝑁𝐴 𝑃
𝑑𝑉𝑅𝐶
= −𝐾 𝑁 + 𝑁𝐴 (1−𝑏)
(𝑅𝑇)
𝐴𝑓

Separating variables and integrating,

𝑁𝐴
(𝑁𝐴𝑓 + 𝑁𝐴 (1 − 𝑏)) 𝑃 𝑉𝑅𝐶
∫ 𝑑𝑁𝐴 = −𝐾 ( ) ∫ 𝑑𝑉𝑅𝐶
𝑁𝐴 𝑅𝑇 0
𝑁𝐴𝑓

𝑁𝐴 𝑓
(𝑁𝐴𝑓 + 𝑁𝐴 (1 − 𝑏)) 𝑃 𝑉𝑅𝐶
∫ 𝑑𝑁𝐴 = 𝐾 ( ) ∫ 𝑑𝑉𝑅𝐶
𝑁𝐴 𝑅𝑇 0
𝑁𝐴

𝑁𝐴 𝑓 𝑁𝐴 𝑓
𝑁𝐴𝑓 𝑉𝑅𝐶
𝑁𝐴 (1 − 𝑏) 𝑃
∫ 𝑑𝑁𝐴 + ∫ 𝑑𝑁𝐴 = 𝐾 ( ) ∫ 𝑑𝑉𝑅𝐶
𝑁𝐴 𝑁𝐴 𝑅𝑇 0
𝑁𝐴 𝑁𝐴

𝑁𝐴𝑓 𝑃
𝑁𝐴𝑓 ln ( ) + (1 − 𝑏)(𝑁𝐴 𝑓 − 𝑁𝐴 ) = 𝑘 ( ) (𝑉𝑅𝐶 )
𝑁𝐴 𝑅𝑇
𝑅𝑇 𝑁𝐴𝑓
𝑉𝑅𝐶 = ( ) [ 𝑁𝐴𝑓 ln ( ) + (1 − 𝑏)(𝑁𝐴 𝑓 − 𝑁𝐴 )] (4.12.8)
𝐾𝑃 𝑁𝐴

We know that 𝑁𝐴 = (1 − 𝑋𝐴 )𝑁𝐴𝑓 replacing this in (4.12.8)

𝑅𝑇 𝑁
𝑉𝑅𝐶 = ( 𝐾𝑃 ) [ 𝑁𝐴𝑓 ln ((1−𝑋 𝐴𝑓)𝑁 ) + (1 − 𝑏)(𝑁𝐴 𝑓 − 𝑁𝐴𝑓 + 𝑋𝐴 𝑁𝐴𝑓 )]
𝐴 𝐴𝑓

𝑅𝑇 1
𝑉𝑅𝐶 = ( ) 𝑁𝐴𝑓 [ln ( ) + (1 − 𝑏)(𝑋𝐴 )] (4.12.9)
𝐾𝑃 1 − 𝑋𝐴
b) Constant gas flowrate, which we call dubious assumption, 𝑉𝑅𝑑

SOLUTION
Considerations:
• Ideal gas
• P, T constants
• Constant molar flowrate (𝑄𝑓 = 𝑄)
• Ideal plug flow assumption

Whit constant flowrate 𝑄𝑓 = 𝑄

 UNIVERSITY OF ANTIOQUIA
ENGIN EER IN G FA C ULTY
REACTOR ANALYSIS AND DESIGN
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Here the mole balance is:

𝜕𝐶𝑗
= 𝑅𝑗 (4.12.10)
𝜕𝜏
𝑉
Where 𝜏 = 𝑄 replacing this in (4.12.10)
𝑓

𝜕(𝐶𝑗 𝑄𝑓 )
= 𝑅𝑗
𝜕𝑉𝑅𝑑

Using this in A specie, we have:

𝜕(𝐶𝐴 𝑄𝑓 )
= 𝑅𝐴 = −𝐾𝐶𝐴
𝜕𝑉𝑅𝑑

𝜕𝐶𝐴 1
= − 𝐾𝐶𝐴 (4.12.11)
𝜕𝑉𝑅𝑑 𝑄𝑓
From ideal gas we have:

𝑃𝑄 = 𝑁𝑇 𝑅𝑇

𝑁𝑇 𝑅𝑇 𝑁𝐴
𝑄= 𝑃
also 𝐶𝐴 = 𝑄

But with constant molar flowrate,

𝑁𝐴𝑓 𝑅𝑇 𝑁𝐴
𝑄 = 𝑄𝑓 = 𝑃
also 𝐶𝐴 = 𝑄𝑓
Replacing in (4.12.11)
𝑁𝐴
𝜕( )
𝑄𝑓 1 𝑁𝐴
=− 𝐾
𝜕𝑉𝑅𝑑 𝑄𝑓 𝑄𝑓
𝜕(𝑁𝐴 ) 𝑄𝑓 𝑁𝐴
=− 𝐾
𝜕𝑉𝑅𝑑 𝑄𝑓 𝑄𝑓
𝜕(𝑁𝐴 ) 𝑁𝐴 𝑁𝐴 𝑃
= −𝐾 = −𝐾 ( )
𝜕𝑉𝑅𝑑 𝑄𝑓 𝑁𝐴𝑓 𝑅𝑇

𝜕(𝑁𝐴 ) 𝑁𝐴 𝑃
=𝐾 ( ) (4.12.12)
𝜕𝑉𝑅𝑑 𝑁𝐴𝑓 𝑅𝑇

Separating variables and integrating

 UNIVERSITY OF ANTIOQUIA
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REACTOR ANALYSIS AND DESIGN
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𝑁𝐴
𝑁𝐴𝑓 𝑑𝑁𝐴 𝑉𝑅𝐶
𝑃
∫ = −𝐾 ( ) ∫ 𝑑𝑉𝑅𝐶
𝑁𝐴 𝑅𝑇 0
𝑁𝐴𝑓

𝑁𝐴 𝑓
𝑁𝐴𝑓 𝑑𝑁𝐴 𝑉𝑅𝐶
𝑃
∫ = 𝐾 ( ) ∫ 𝑑𝑉𝑅𝐶
𝑁𝐴 𝑅𝑇 0
𝑁𝐴

𝑁𝐴𝑓 𝑃
𝑁𝐴𝑓 ln ( ) = 𝑘 ( ) (𝑉𝑅𝑑 )
𝑁𝐴 𝑅𝑇

𝑅𝑇 𝑁𝐴𝑓
𝑉𝑅𝑑 = ( ) 𝑁𝐴𝑓 ln ( ) (4.12.13)
𝐾𝑃 𝑁𝐴

We know that 𝑁𝐴 = (1 − 𝑋𝐴 )𝑁𝐴𝑓 replacing this in (4.12.13)

𝑅𝑇 𝑁𝐴𝑓
𝑉𝑅𝑑 = ( ) 𝑁𝐴𝑓 ln ( )
𝐾𝑃 (1 − 𝑋𝐴 )𝑁𝐴𝑓

𝑅𝑇 1
𝑉𝑅𝑑 = ( ) 𝑁𝐴𝑓 ln ( ) (4.12.14)
𝐾𝑃 1−𝑋𝐴

c) Compute the fractional error committed when using the dubious assumption:
𝑉 −𝑉
𝑒 = 𝑅𝑐𝑉 𝑅𝑑(4.12.15)
𝑅𝑐
Your result should be a function only of 𝑥𝐴 and 𝑏.

𝑉𝑅𝐶 − 𝑉𝑅𝑑
𝑒= (4.12.15)
𝑉𝑅𝐶
Replacing (4.12.9) and (4.12.14) in (4.12.15)
𝑅𝑇 1 𝑅𝑇 1
( ) 𝑁𝐴𝑓 [ln ( ) + (1 − 𝑏)(𝑋𝐴 )] − ( ) 𝑁𝐴𝑓 ln ( )
𝐾𝑃 1 − 𝑋𝐴 𝐾𝑃 1 − 𝑋𝐴
𝑒=
𝑅𝑇 1
( 𝐾𝑃 ) 𝑁𝐴𝑓 [ln (1 − 𝑋 ) + (1 − 𝑏)(𝑋𝐴 )]
𝐴

1 1
[ln (1 − 𝑋 ) + (1 − 𝑏)(𝑋𝐴 )] − ln (1 − 𝑋 )
𝐴 𝐴
𝑒= (4.12.16)
1
[ln (1 − 𝑋 ) + (1 − 𝑏)(𝑋𝐴 )]
𝐴

d) Plot 𝑒 versus XA for =1,2,5,100. Note for =100, Reaction (4.117) is very hypothetical.
 UNIVERSITY OF ANTIOQUIA
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To plot versus XA we take XA from 0 to 1, we use the next algorithm

Figure No. 4.12.2 algorithm to plot e Vs XA

With this the results for each value of b are:

Table 4.12.1 Results of conversion versus the error (e) varying b
XA Error (e) with b equal to
1 2 5 100
0.1 0 186.549 135.759 101.076
0.2 0 864.172 138.683 10.114
0.3 0 529.334 142.294 101.216
0.4 0 360.927 1.469 101.307
0.5 0 25.887 153.039 10.142
0.6 0 189.699 161.757 101.567
0.7 0 138.896 175.436 101.768
0.8 0 0.98834 201.187 102.074
0.9 0 0.641672 277.475 102.653
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1000000
900000
800000
700000
600000 b=1
500000
b=2
e

400000
b=5
300000
200000 b=100
100000
0
-100000 0 2 4 6 8 10
XA

Figure No. 4.12.3 plot e Vs XA with b=1,2,5,100

From table 4.1 and figure 4.12.3 we can observe that although when b is equal to 2 there is
an increase in the error value at the beginning, then, at a certain conversion value this error
reaches values that can be acceptable (in a conversion between 80 to 90%). From a value of
b equal to 5 or 100, the error tends to increase except at certain conversion values, where it
decreases to increases again, we can see this with a conversion of 0.4 for b equal to 5 and 0.2,
0.5 and 0.8 for b equal to 100. We can also be observed that while at b equal to 5 the error
tends to increase, but with b=100 the error reaches a point where it tends to a certain constant
value of approximately 102.

e) If you are unwilling to commit errors large than 10%, for what 𝑏 and XA values must you
object to the dubious assumption?

Using this assumption there are only two values for which the error is less than 10%, this are
in b=2, between a conversion of 80 and 90%.

Table No. 4.12.2 error less than 10%, for 𝑏 and XA values
XA Error (e) with B=2
0.8 0.98834
0.9 0.641672

Bottom line: are you generally making large or small errors when you neglect the change in the
number of moles when modeling a gas-phase reaction PFR?

Conclusion:
In this case we are making a big mistake, because when taking the constant flux, we are not
considering the variation of the moles in the spice B in which according to the reaction and the results
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can greatly affect the reaction, depending on the value of the stoichiometric factor that accompanies
the spices B. As a sample of this can be observed from the results of table 4.12.1, where if this
stoichiometric factor is around 5, which is a value that can reasonably occur in a chemical reaction,
you can get a very large error of orders greater than 100%, so it is important to take into account the
variation of species B in the flow.