Department of Chemical Engineering

College of Engineering
Xavier University – Ateneo de Cagayan

Final Design Project

Reactors with Multiple Reactions

In partial fulfillment to the requirements of the course

CHE 37
Chemical Reaction Engineering

by

Ocho, Joli Andrea

Padel, Vince Nixau
Polito, Elijah Ramm

BS ChE – 3

to

Engr. Jayhiel S. Malila, MS

Course Instructor

December 12, 2022

 Table of Contents

Title No.
Introduction 1
Theoretical Background 1
Establishing the General Schematic Diagram and Mathematical 2
Equations
Applications of Multiple Reactions
8
Presentation of the Assigned Word Problem 9
Solution (CRE Algorithm) 9
Given and Schematic Diagram 9
Requirements 10
Step by step solution 10

Summary of Answers 39
Individual Personal Reflection 43
References 46
THEORETICAL BACKGROUND
INTRODUCTION
From a realistic perspective, what occurs in a chemical reactor does not have only one
reaction, most of the time multiple reactions occur. Although some of these reactions are desired,
some are undesirable reactions. The reduction of undesirable reactions that occur with the
desired reaction contributes to a chemical plant's economic success. A single reaction differs from
multiple reactions in such a way that a single reaction requires only one rate expression to
describe its kinetic behavior, whereas multiple reactions require multiple rate expressions. The
four basic types of multiple reactions are series, parallel, independent, and complex reactions.
Series reactions is also called consecutive reactions where the reactant forms an intermediate
product, and then it proceeds to form another product. The parallel reactions are where the
reactant is consumed by two separate reaction pathways as to form separate products. For
independent reactions, as the name suggests, none of the react with themselves or any other,
but they occur at the same time. Meanwhile, complex reactions are where series and independent
parallel reactions may occur in a system (Fogler, 2016).

The understanding of how multiple reactions occur in a reactor is important because

almost all significant processes contain multiple reactions, and the main objective is not to raise
the rate of the reaction but to design a reactor so that the generation of desired products is
maximized while the creation of undesirable chemicals is minimized (Schmidt, 2005).

CHE 37 – Chemical Reaction Engineering Page i

Establishing the General Schematic Diagram and Mathematical Equations
Before we begin solving the problem, we will first identify the nomenclature of the given
problem. A is the K-benzoate, R is the lumped intermediates, and K-terephthalate is represented
by S. The k1 and E1 are the rate constant and the activation energy in the reaction of A to R in the
series reaction. The k2 and E2 are the rate constant and activation energy in the reaction of R to
S in the series reaction. Lastly, k3 and the E3 are the rate constant and activation energy in the
autocatalytic reaction. The Ci is the concentration of the i constituent. The P, R, T, and t are the
Pressure, Universal Gas Constant, Temperature, and time. To start with
solving the problem, we will establish the foundation of all CRE’s
problems, the General Mole Balance Equation.
𝑉 𝑑𝑁𝑖
𝐹𝑖𝑜 − 𝐹𝑖 + ∫0 𝑟𝑖 𝑑𝑉 = 𝑑𝑡
[equation 1]

For the batch reactor, which is the reactor in the first two conditions,
there is no inflow or outflow. From the General Mole Balance Equation,
the equation for the batch reactor in terms of the moles is as follows:
𝑑𝑁𝑖
𝑑𝑡
= 𝑟𝑖 𝑉 [equation 2]
Figure 1. Batch Reactor

𝑁𝑖 𝑑𝑁𝑖
The equation 2 can be expressed in terms of the concentration as 𝐶i = .
𝑉 𝑑𝑡
= 𝑟𝑖 𝑉

𝑑(𝑁𝑖 )
= 𝑟𝑖
𝑑𝑡𝑉
𝑑𝐶𝑖
𝑑𝑡
= 𝑟𝑖 [equation 3]

For the CSTR, there is no accumulation, and it is perfectly mixed. The equation for the continuous
stirred tank reactor is as follows:
𝐹𝑖 −𝐹𝑖𝑂
𝑉
= 𝑟𝑖 [equation 4]

In terms of concentration 𝐹𝑖 = 𝐶𝑖 ∅𝑣 ,
𝐶𝑖 ∅𝑣 − 𝐶𝑖𝑂 ∅𝑣𝑜
= 𝑟𝑖
𝑉
For liquid phase, the volumetric flow rate is constant.
𝐶𝑖 ∅𝑣 − 𝐶𝑖𝑂 ∅𝑣 Figure 2. Continuous Stirring Tank Reactor
= 𝑟𝑖
𝑉
∅𝑣 (𝐶𝑖 − 𝐶𝑖𝑂 )
= 𝑟𝑖
𝑉
∅𝑣 (𝐶𝑖 − 𝐶𝑖𝑂 )
=𝑉
𝑟𝑖
(𝐶𝐴 − 𝐶𝐴𝑂 ) 𝑉
=
𝑟𝐴 ∅𝑣

CHE 37 – Chemical Reaction Engineering Page 2

 (𝐶𝐴 −𝐶𝐴𝑂 )
𝑟𝐴
= 𝜏 [equation 5]

𝑉
𝜏 = ∅ is termed space time.
𝑣

For the rate of reactions, multiple reactions can be accounted for a one species. In the reaction
of K-benzoate (A), there are no multiple reactions. The rate of reaction is as follows:
−𝑟𝐴 = 𝑘1 𝐶𝐴 [equation 6]
The reaction rate for the lumped intermediates accounts the reaction happened in the series
reaction and the autocatalytic reaction.
𝑟𝑅 = 𝑟𝑅 𝑠𝑒𝑟𝑖𝑒𝑠 1 + 𝑟𝑅 𝑠𝑒𝑟𝑖𝑒𝑠 2 + 𝑟𝑅𝑎𝑢𝑡𝑜𝑐𝑎𝑡𝑎𝑙𝑦𝑡𝑖𝑐

𝑟𝑅 = 𝑘1 𝐶𝑅 − 𝑘2 𝐶𝑅 − 𝑘3 𝐶𝑅 𝐶𝑆 [equation 7]
For the reaction rate of the K-terephthalate,
𝑟𝑆 = 𝑟𝑆𝑠𝑒𝑟𝑖𝑒𝑠 + 𝑟𝑆 𝑎𝑢𝑡𝑜𝑐𝑎𝑡𝑎𝑙𝑦𝑡𝑖𝑐

𝑟𝑆 = 𝑘2 𝐶𝑅 − 𝑘3 𝐶𝑅 𝐶𝑆 [equation 8]
As the rate constant is a function of temperature, changing the temperature affects the value of
the rate constant. To obtain the new rate constant when the temperature changes, we use:
𝐸
−
𝑘(𝑇𝑜 ) = 𝐴𝑒 𝑅𝑇𝑜

This is for the initial temperature. For the new temperature:

𝐸
𝑘(𝑇) = 𝐴𝑒 −𝑅𝑇
Taking the ratio:
𝐸
𝑘(𝑇) 𝐴𝑒 −𝑅𝑇
= 𝐸
𝑘(𝑇𝑜 ) −
𝐴𝑒 𝑅𝑇𝑜
𝐸
𝑘(𝑇) 𝑒 −𝑅𝑇
= 𝐸
𝑘(𝑇𝑜 ) −
𝑒 𝑅𝑇𝑜
𝑘(𝑇) 𝐸 1 1
− ( − )
= 𝑒 𝑅 𝑇 𝑇𝑜
𝑘(𝑇𝑜 )
1 1
Taking the -1 in (𝑇 − 𝑇 )
𝑜

𝑘(𝑇) 𝐸 1 1
( − )
= 𝑒 𝑅 𝑇𝑜 𝑇
𝑘(𝑇𝑜 )

CHE 37 – Chemical Reaction Engineering Page 3

 𝐸 1 1
( − )
𝑘(𝑇) = 𝑘(𝑇𝑜 )𝑒 𝑅 𝑇𝑜 𝑇 [equation 9]

Derivation of the Mathematical Equation

For this derivation let us use the Chemical Reaction Engineering Algorithm.

Schematic
Let us start with our General Mole Balance Equation
GMBE:
𝑉 𝑑𝑁𝑖
𝐹𝑖𝑜 − 𝐹𝑖 + ∫0 𝑟𝑖 𝑑𝑉 = [equation 1]
𝑑𝑡

Now let us derive for a batch reactor

We will make the following assumptions

Assumptions:
1) No in and out flow rate (𝐹𝑖𝑜 = 𝐹𝑖 = 0), therefore

𝑉 𝑉
𝑑𝑁𝑖 𝑑𝑁𝑖
𝐹𝑖0 − 𝐹𝑖 + ∫ 𝑟𝑖 𝑑𝑉 = → ∫ 𝑟𝑖 𝑑𝑉 =
0 𝑑𝑡 0 𝑑𝑡

𝑉
2) Perfectly mixed (∫0 𝑟𝑖 𝑑𝑉 = 𝑟𝑖 𝑉 ), therefore

𝑉
𝑑𝑁𝑖 𝑑𝑁𝑖
∫ 𝑟𝑖 𝑑𝑉 = → 𝑟𝑖 𝑉 =
0 𝑑𝑡 𝑑𝑡

Performance equation of Batch reactor

𝑑𝑁𝑖
𝑑𝑡
= 𝑟𝑖 𝑉 [Equation 2]

Now let us derive for a Continuously stirred tank

Assumptions:
𝑑𝑁
1) Steady State( 𝑑𝑡𝑖 = 0)

𝑉 𝑉
𝑑𝑁𝑖
𝐹𝑖𝑜 − 𝐹𝑖 + ∫ 𝑟𝑖 𝑑𝑉 = → 𝐹𝑖𝑜 − 𝐹𝑖 + ∫ 𝑟𝑖 𝑑𝑉 = 0
0 𝑑𝑡 0

𝑉
2) Perfectly mixed(∫0 𝑟𝑖 𝑑𝑉 = 𝑟𝑖 𝑉)

𝑉
𝐹𝑖𝑜 − 𝐹𝑖 + ∫ 𝑟𝑖 𝑑𝑉 = 0 → 𝐹𝑖𝑜 − 𝐹𝑖 + 𝑟𝑖 𝑉 = 0
0

CHE 37 – Chemical Reaction Engineering Page 4

 Isolate V

Algebraic form of performance equation

𝐹 −𝐹
𝑉 = 𝑖 𝑟 𝑖0 [equation 4],
𝑖

After acquiring the performance equations using the General Mole Balance
Equation (GMBE). Let us get the Stoichiometry:

Stoichiometry:
We will be expressing our performance equations in terms of concentration
Batch reactor
𝑑𝑁𝑖
= 𝑟𝑖 𝑉 [Equation 2]
𝑑𝑡
𝑁𝑖
Recall: 𝐶𝑖 = 𝑉

𝑑𝑁𝑖
= 𝑟𝑖 𝑉
𝑑𝑡

𝑑(𝑁𝑖 )
= 𝑟𝑖
𝑑𝑡(𝑉)

𝑑𝐶𝑖
= 𝑟𝑖 [Equation 3]
𝑑𝑡

CSTR
𝐹𝑖 −𝐹𝑖𝑜
𝑉= [Equation 4]
𝑟𝑖

Recall:𝐹𝑖 = 𝐶𝑖 𝜙𝑉

𝐶𝑖 𝜙𝑉 − 𝐶𝑖𝑜 𝜙𝑉0
𝑉=
𝑟𝑖

For liquid phase, Volumetric flow rate is constant (𝜙𝑉 = 𝜙𝑉0 )

𝐶𝑖 𝜙𝑉 − 𝐶𝑖𝑜 𝜙𝑉0 𝜙𝑉 (𝐶𝑖 − 𝐶𝑖𝑜 )

𝑉= → 𝑉=
𝑟𝐴 𝑟𝐴

1 𝜙𝑉 (𝐶𝑖 − 𝐶𝑖𝑜 )
(𝑉 = )
𝜙𝑉 𝑟𝑖

CHE 37 – Chemical Reaction Engineering Page 5

 𝑉 𝐶𝑖 − 𝐶𝑖𝑜
=
𝜙𝑉 𝑟𝐴

𝑉
Where 𝜙 = 𝜏
𝑉

𝑉 𝐶𝑖 − 𝐶𝑖𝑜 𝐶𝑖 − 𝐶𝑖𝑜
= → 𝜏=
𝜙𝑉 𝑟𝑖 𝑟𝑖

𝐶𝑖 −𝐶𝑖0
𝜏= [equation 5]
𝑟𝐴

The next step after deriving our stoichiometry would be to derive our rate law

Rate Law

For A:
−𝑟𝐴 = 𝑘1 𝐶𝐴
For lumped intermediates:
𝑟𝑅 = 𝑟1𝑅 + 𝑟2𝑅 + 𝑟3𝑅
𝑟𝑅 = 𝑘1 𝐶𝐴 − 𝑘2 𝐶𝑅 − 𝑘3 𝐶𝑅 𝐶𝑆
For S:
𝑟𝑆 = 𝑟2𝑆 + 𝑟3𝑆
𝑟𝑆 = 𝑘2 𝐶𝑅 − 𝑘3 𝐶𝑅 𝐶𝑆

Combine the rate law and stoichiometry

For Batch
𝑑𝐶𝑖
= 𝑟𝑖 [Equation 3]
𝑑𝑡
For A:
𝑑𝐶𝐴
= −𝑘1 𝐶𝐴 [Equation 10]
𝑑𝑡
For Lumped Intermediates:
𝑑𝐶𝑅
= 𝑘1 𝐶𝑅 − 𝑘2 𝐶𝑅 − 𝑘3 𝐶𝑅 𝐶𝑆 [Equation 11]
𝑑𝑡
For S:
𝑑𝐶𝑆
= 𝑘2 𝐶𝑅 − 𝑘3 𝐶𝑅 𝐶𝑆 [Equation 12]
𝑑𝑡

CHE 37 – Chemical Reaction Engineering Page 6

For CSTR
𝐶𝑖 −𝐶𝑖0
𝜏= [Equation 5]
𝑟𝑖
For A:
𝐶𝐴 −𝐶𝐴0
𝜏= [Equation 13]
−𝑘1 𝐶𝐴
For Lumped Intermediates:
𝐶𝐴 −𝐶𝐴0
𝜏=𝑘 [Equation 14]
1 𝐶𝑅 −𝑘2 𝐶𝑅 −𝑘3 𝐶𝑅 𝐶𝑠
For S:
𝐶𝐴 −𝐶𝐴0
𝜏=𝑘 [Equation 15]
2 𝐶𝑅 −𝑘3 𝐶𝑅 𝐶𝑠

CHE 37 – Chemical Reaction Engineering Page 7

APPLICATIONS OF MULTIPLE REACTIONS
As mentioned, reactors with multiple reactions are common in the industry. In a study by Van Woezik, &
Westerterp (2002), a semi-batch reactor was used in the nitric acid oxidation of 2-octanol. The runaway
behavior and its thermally safe operations of the process was studied. The study focuses on the thermal
dynamics of a semi-batch reactor that performs multiple exothermic liquid-liquid reactions. During the
reaction, 2-octanone is formed, which can then be oxidized to form undesirable carboxylic acids. The runaway
behavior of 2-octanol nitric acid oxidation to 2-octanone and subsequent oxidation products such as
carboxylic acids has been experimentally studied. When the reaction transitions towards acids is
accompanied by a temperature runaway, a dangerous situation can occur. The operation conditions, such
as dosing time and coolant temperature, are studied and discussed in order to achieve a high yield under
safe conditions. The oxidation of 2-octanol (A) to 2-octanone (P) and further oxidation products (X) can be
described with the following reaction equations:

where B is the nitrosonium ion, which also causes an autocatalytic behavior. The reaction rates in the acid
phase can be expressed on the basis of a second order reaction:

where CA,Org, CP,Org and CB,Aq are the bulk concentrations of 2-octanol (A), 2-octanone (P) and nitrosonium
ion (B) in the organic phase (Org) and Aqueous phase (Aq), respectively. The kinetic constants knol and knone
can be described with:

where k∞, E/R and mH0 are the pre-exponential factor, the activation temperature and the Hammett’s reaction
rate coefficient, respectively. H0 is Hammett’s acidity function.

Solving the heat and mass balances over the reactor with the appropriate initial conditions yields the
temperature in the reactor as well as the concentrations of the reactants and products as a function of time.
The following conditions are assumed in the model for the semi-batch reactor considered in this work: uniform
reaction temperature, heat capacities and volumes are additive, only the aqueous nitric acid phase is involved
in the reactions, the nitric acid phase is the continuous phase; no phase inversion occurs, there is no change
in the volume of the individual phases, and the reactants' mutual solubility is low.

CHE 37 – Chemical Reaction Engineering Page 8

PRESENTATION OF THE WORD PROBLEM AND SOLUTION

Schematic Diagram:

Figure 3. Schematic Diagram for batch reactor and CSTR

CHE 37 – Chemical Reaction Engineering Page 9
Required
A. To plot the concentration of A,R, and S as a function of time in a batch reactor at
410 oC, and note the maximum of R
B. To plot the concentration of A,R, and S as a function of time in a batch reactor at
430 oC, and note the maximum of R
C. To plot the concentration of A,R, and S as a function of time in a batch reactor at
390 oC, and note the maximum of R
D. Determine the exit concentration from a CSTR operating at 410 oC and a space
time of 1200s

Solution:
1. Reactions
𝑘1 𝑘2
𝐴→ 𝑅 → 𝑆
𝑘3
𝑅 + 𝑆 → 2𝑆
2. Rate Law
a. Reaction 1
−𝑟1𝐴 = 𝑘1 𝐶𝐴
b. Reaction 2
−𝑟2𝑅 = 𝑘2 𝐶𝑅
c. Reaction 3
−𝑟3𝑅 = 𝑘2 𝐶𝑅 𝐶𝑆
3. Relative Rates
a. Reaction 1
𝑟1𝐴 𝑟1𝑅
=
−1 1
Simplifying,
−𝑟1𝐴 = 𝑟1𝑅 = −𝑘1 𝐶𝐴
b. Reaction 2
𝑟2𝑅 𝑟2𝑆
=
−1 1
Simplifying,
−𝑟2𝑅 = 𝑟2𝑆 = −𝑘1 𝐶𝑅

c. Reaction 3
𝑟3𝑅 𝑟3𝑆
=
−1 −1

CHE 37 – Chemical Reaction Engineering Page 10

 Simplifying,
−𝑟3𝑅 = −𝑟3𝑆 = 𝑘2 𝐶𝑅 𝐶𝑆

4. Net Rates
a. Species A
𝑟𝐴 = 𝑟1𝐴
𝑟𝐴 = −𝑘1 𝐶𝐴

b. Species R
𝑟𝑅 = 𝑟1𝑅 + 𝑟2𝑅 + 𝑟3𝑅
𝑟𝑅 = 𝑘1 𝐶𝐴 − 𝑘2 𝐶𝑅 − 𝑘3 𝐶𝑅 𝐶𝑆
c. Species S
𝑟𝑆 = 𝑟2𝑆 + 𝑟3𝑆
𝑟𝑆 = 𝑘2 𝐶𝑅 − 𝑘3 𝐶𝑅 𝐶𝑆

For Batch Reactor

5. GMBE
𝑉
𝑑𝑁𝑖
𝐹𝑖0 − 𝐹𝑖 + ∫ 𝑟𝑖 𝑑𝑉 =
0 𝑑𝑡
6. Declare Assumptions
a. No in and out flow rate: 𝐹𝑖0 = 𝐹𝑖 = 0)
𝑉
b. Perfectly mixed (∫0 𝑖 𝑑𝑉 = 𝑟𝑖 𝑉 )
c. Constant Volume
7. Performance Equation for Batch Reactor
𝑑𝑁𝑖
= 𝑟𝑖 𝑉
𝑑𝑡
Expressing in terms of Concentration (𝐶i = 𝑁𝑉𝑖 ),
𝑑𝐶𝑖
= 𝑟𝑖
𝑑𝑡

7.1. Species A
𝑑𝐶𝐴
= 𝑟𝐴
𝑑𝑡
7.2. Species R
𝑑𝐶𝑅
= 𝑟𝑅
𝑑𝑡
7.3. Species S

CHE 37 – Chemical Reaction Engineering Page 11

 𝑑𝐶𝑆
= 𝑟𝑆
𝑑𝑡
8. Combining the applying the net rates to the performance Equation.
8.1. Species A
𝑑𝐶𝐴
= −𝑘1 𝐶𝐴
𝑑𝑡
8.2. Species R
𝑑𝐶𝑅
= 𝑘1 𝐶𝐴 − 𝑘2 𝐶𝑅
𝑑𝑡

8.3. Species S
𝑑𝐶𝑆
= 𝑘2 𝐶𝑅 − 𝑘3 𝐶𝑅𝐶𝑆
𝑑𝑡

9. Solving for CAO at 410oC

We know:
𝑃
𝐶𝐴𝑂 =
𝑅𝑇
Substitute
110 𝑘𝑃𝑎
𝐶𝐴𝑂 =
𝑃𝑎 ∙ 𝑚3 1 𝑘𝑃𝑎 10 𝑑𝑚 3
(8.314 )( ) ( (410 + 273.15)𝐾
𝑚𝑜𝑙 ∙ 𝐾 1000 𝑃𝑎 1𝑚 )

𝒎𝒐𝒍
𝑪𝑨𝑶 = 𝟎. 𝟎𝟐
𝒅𝒎𝟑
10. Analyzing through polymath
Additional needed information
𝑘1 = 1.088 × 10−3 𝑠 −1
𝑘2 = 1.19 × 10−3 𝑠 −1
−3
𝑑𝑚3
𝑘3 = 1.59 × 10
𝑚𝑜𝑙 ∙ 𝑠

CHE 37 – Chemical Reaction Engineering Page 12

Figure 4. Polymath input for requirement for batch reactor at 410oC

CHE 37 – Chemical Reaction Engineering Page 13

Figure 5. Graph of the Concentrations of A,R and S plotted against time at 410oC

CHE 37 – Chemical Reaction Engineering Page 14

Graph Analysis
In Figure 5, it can be observed that as time passes Reactant A’s Concentration
(CA) decreases as time(t) increases. It can also be observed that concentration of s(CS)
and concentration of r(CR) increases as time increases however it can be observed that
as CR is beyond 876.088 s it will start to decrease. However the Concentration of R stays
𝑚𝑜𝑙
high for a long time. It has a max R concentration of 0.0070037 . The reaction
𝑑𝑚3
proceeds slowly with some of reactant A still unreacted after 1500 s.

CHE 37 – Chemical Reaction Engineering Page 15

 Table 1. Concentration values of A, R, and S from 0 s to 1500 s when temperature is
410oC
t Ca Cr Cs k1 k2 k3
0 0.02 0 0 0.00108 0.00119 0.001598
36.0788 0.019236 0.000748 1.63E-05 0.00108 0.00119 0.001598
48.0788 0.018988 0.0009834 2.87E-05 0.00108 0.00119 0.001598
60.0788 0.018744 0.0012122 4.43E-05 0.00108 0.00119 0.001598
84.0788 0.018264 0.0016508 8.53E-05 0.00108 0.00119 0.001598
96.0788 0.018029 0.0018609 0.00011 0.00108 0.00119 0.001598
108.0788 0.017797 0.002065 0.000138 0.00108 0.00119 0.001598
120.0788 0.017567 0.0022633 0.000169 0.00108 0.00119 0.001598
144.0788 0.017118 0.0026426 0.000239 0.00108 0.00119 0.001598
156.0788 0.016898 0.002824 0.000278 0.00108 0.00119 0.001598
168.0788 0.01668 0.003 0.00032 0.00108 0.00119 0.001598
180.0788 0.016465 0.0031707 0.000364 0.00108 0.00119 0.001598
204.0788 0.016044 0.0034968 0.000459 0.00108 0.00119 0.001598
216.0788 0.015837 0.0036523 0.00051 0.00108 0.00119 0.001598
228.0788 0.015633 0.003803 0.000563 0.00108 0.00119 0.001598
240.0788 0.015432 0.0039489 0.000619 0.00108 0.00119 0.001598
264.0788 0.015037 0.004227 0.000735 0.00108 0.00119 0.001598
276.0788 0.014844 0.0043593 0.000797 0.00108 0.00119 0.001598
288.0788 0.014652 0.0044873 0.00086 0.00108 0.00119 0.001598
300.0788 0.014464 0.004611 0.000925 0.00108 0.00119 0.001598
324.0788 0.014094 0.004846 0.00106 0.00108 0.00119 0.001598
336.0788 0.013912 0.0049574 0.00113 0.00108 0.00119 0.001598
348.0788 0.013733 0.005065 0.001201 0.00108 0.00119 0.001598
360.0788 0.013556 0.0051688 0.001274 0.00108 0.00119 0.001598
384.0788 0.013209 0.0053652 0.001424 0.00108 0.00119 0.001598
396.0788 0.013039 0.005458 0.001501 0.00108 0.00119 0.001598
408.0788 0.012871 0.0055473 0.00158 0.00108 0.00119 0.001598
420.0788 0.012706 0.0056332 0.001659 0.00108 0.00119 0.001598
444.0788 0.012381 0.0057951 0.001822 0.00108 0.00119 0.001598
456.0788 0.012221 0.0058712 0.001905 0.00108 0.00119 0.001598
468.0788 0.012064 0.0059442 0.001989 0.00108 0.00119 0.001598
480.0788 0.011908 0.0060142 0.002075 0.00108 0.00119 0.001598
504.0788 0.011604 0.0061452 0.002248 0.00108 0.00119 0.001598
516.0788 0.011454 0.0062064 0.002336 0.00108 0.00119 0.001598
528.0788 0.011307 0.0062649 0.002424 0.00108 0.00119 0.001598
540.0788 0.011161 0.0063206 0.002514 0.00108 0.00119 0.001598
564.0788 0.010876 0.0064241 0.002695 0.00108 0.00119 0.001598
576.0788 0.010736 0.0064721 0.002787 0.00108 0.00119 0.001598
588.0788 0.010597 0.0065176 0.002879 0.00108 0.00119 0.001598
600.0788 0.010461 0.0065607 0.002973 0.00108 0.00119 0.001598
624.0788 0.010193 0.0066398 0.00316 0.00108 0.00119 0.001598

CHE 37 – Chemical Reaction Engineering Page 16

 636.0788 0.010062 0.006676 0.003255 0.00108 0.00119 0.001598
648.0788 0.009932 0.00671 0.00335 0.00108 0.00119 0.001598
660.0788 0.009805 0.0067418 0.003446 0.00108 0.00119 0.001598
684.0788 0.009554 0.0067993 0.003638 0.00108 0.00119 0.001598
696.0788 0.009431 0.006825 0.003735 0.00108 0.00119 0.001598
708.0788 0.009309 0.0068488 0.003832 0.00108 0.00119 0.001598
720.0788 0.009189 0.0068707 0.00393 0.00108 0.00119 0.001598
744.0788 0.008954 0.0069091 0.004125 0.00108 0.00119 0.001598
756.0788 0.008839 0.0069256 0.004224 0.00108 0.00119 0.001598
768.0788 0.008725 0.0069404 0.004322 0.00108 0.00119 0.001598
780.0788 0.008613 0.0069535 0.004421 0.00108 0.00119 0.001598
804.0788 0.008392 0.006975 0.004618 0.00108 0.00119 0.001598
816.0788 0.008284 0.0069834 0.004717 0.00108 0.00119 0.001598
828.0788 0.008178 0.0069903 0.004816 0.00108 0.00119 0.001598
840.0788 0.008072 0.0069957 0.004916 0.00108 0.00119 0.001598
864.0788 0.007866 0.0070024 0.005114 0.00108 0.00119 0.001598
876.0788 0.007765 0.0070037 0.005214 0.00108 0.00119 0.001598
888.0788 0.007665 0.0070036 0.005313 0.00108 0.00119 0.001598
900.0788 0.007566 0.0070023 0.005412 0.00108 0.00119 0.001598
924.0788 0.007372 0.006996 0.005611 0.00108 0.00119 0.001598
936.0788 0.007277 0.006991 0.00571 0.00108 0.00119 0.001598
948.0788 0.007184 0.006985 0.005809 0.00108 0.00119 0.001598
960.0788 0.007091 0.0069778 0.005908 0.00108 0.00119 0.001598
984.0788 0.00691 0.0069602 0.006105 0.00108 0.00119 0.001598
996.0788 0.006821 0.0069498 0.006204 0.00108 0.00119 0.001598
1008.079 0.006733 0.0069385 0.006302 0.00108 0.00119 0.001598
1020.079 0.006646 0.0069262 0.0064 0.00108 0.00119 0.001598
1044.079 0.006476 0.0068988 0.006596 0.00108 0.00119 0.001598
1056.079 0.006393 0.0068838 0.006693 0.00108 0.00119 0.001598
1068.079 0.006311 0.0068679 0.006791 0.00108 0.00119 0.001598
1080.079 0.006229 0.0068512 0.006888 0.00108 0.00119 0.001598
1104.079 0.00607 0.0068154 0.007081 0.00108 0.00119 0.001598
1116.079 0.005992 0.0067964 0.007177 0.00108 0.00119 0.001598
1128.079 0.005915 0.0067766 0.007273 0.00108 0.00119 0.001598
1140.079 0.005838 0.0067562 0.007369 0.00108 0.00119 0.001598
1164.079 0.005689 0.0067132 0.007559 0.00108 0.00119 0.001598
1176.079 0.005616 0.0066908 0.007654 0.00108 0.00119 0.001598
1188.079 0.005543 0.0066677 0.007748 0.00108 0.00119 0.001598
1200.079 0.005472 0.006644 0.007842 0.00108 0.00119 0.001598
1224.079 0.005332 0.006595 0.008029 0.00108 0.00119 0.001598
1236.079 0.005263 0.0065696 0.008122 0.00108 0.00119 0.001598
1248.079 0.005196 0.0065438 0.008215 0.00108 0.00119 0.001598
1260.079 0.005129 0.0065174 0.008307 0.00108 0.00119 0.001598
1284.079 0.004997 0.0064633 0.008491 0.00108 0.00119 0.001598
1296.079 0.004933 0.0064355 0.008582 0.00108 0.00119 0.001598

CHE 37 – Chemical Reaction Engineering Page 17

 1308.079 0.00487 0.0064074 0.008672 0.00108 0.00119 0.001598
1320.079 0.004807 0.0063788 0.008762 0.00108 0.00119 0.001598
1344.079 0.004684 0.0063204 0.008942 0.00108 0.00119 0.001598
1356.079 0.004624 0.0062907 0.009031 0.00108 0.00119 0.001598
1368.079 0.004564 0.0062606 0.009119 0.00108 0.00119 0.001598
1380.079 0.004505 0.0062302 0.009207 0.00108 0.00119 0.001598
1404.079 0.00439 0.0061684 0.009382 0.00108 0.00119 0.001598
1416.079 0.004334 0.0061371 0.009469 0.00108 0.00119 0.001598
1428.079 0.004278 0.0061055 0.009555 0.00108 0.00119 0.001598
1440.079 0.004223 0.0060736 0.009641 0.00108 0.00119 0.001598
1464.079 0.004115 0.0060091 0.009811 0.00108 0.00119 0.001598
1476.079 0.004062 0.0059765 0.009896 0.00108 0.00119 0.001598
1488.079 0.004009 0.0059437 0.00998 0.00108 0.00119 0.001598
1500 0.003958 0.0059109 0.010063 0.00108 0.00119 0.001598

Analysis: At temperature 410oC in a batch reactor, we applied the CRE algorithm for
𝑘1 𝑘2 𝑘3
multiple reactions and series reaction (𝐴 → 𝑅 → 𝑆, 𝑅 + 𝑆 → 2𝑆). In figure 4, the input
for polymath is displayed with the ODEs. It then solved the ODE. From Table 1, we
obtained the analytical solution to find the time, Concentration of A and S at maximum
concentration of R. We get the value of time at 876.08 seconds. The concentration of R
𝑚𝑜𝑙
at maximum is 0. 0070037 𝑑𝑚3. The concentration of A and S are
𝑚𝑜𝑙 𝑚𝑜𝑙
0.007765 𝑑𝑚3 𝑎𝑛𝑑 0.005214 respectively.
𝑑𝑚3

CHE 37 – Chemical Reaction Engineering Page 18

When temperature changes
11. k constant value at 430oC or 703.15 K
11.1. For k1
Using Equation 9:
𝐸 1 1
( − )
𝑘(𝑇) = 𝑘(𝑇𝑜 )𝑒 𝑅 𝑇𝑜 𝑇

Substitute
𝑘𝑐𝑎𝑙 1000 𝑐𝑎𝑙
42.6 ( )
𝑚𝑜𝑙 1 𝑘𝑐𝑎𝑙 ( 1 − 1
)
𝑘𝑐𝑎𝑙 683 𝐾 703.15 𝐾
(1,987 )
𝑘1 (703.15 𝐾) = 𝑘1 (683 𝐾)𝑒 𝑚𝑜𝑙 ∙𝐾
𝑘𝑐𝑎𝑙
42.6
𝑚𝑜𝑙 ( 1 − 1
)
𝑘𝑐𝑎𝑙 683 𝐾 703.15 𝐾
−3 −1 (1.987𝑚𝑜𝑙 ∙𝐾)
𝑘1 (703.15 𝐾) = (1.08 × 10 𝑠 )𝑒
Simplify
𝑘1 (703.15 𝐾) = 2.66 × 10−3 𝑠 −1

11.2. For k2
Using Equation 9:
𝐸 1 1
( − )
𝑘(𝑇) = 𝑘(𝑇𝑜 )𝑒 𝑅 𝑇𝑜 𝑇

Substitute
𝑘𝑐𝑎𝑙 1000 𝑐𝑎𝑙
48.6 ( )
𝑚𝑜𝑙 1 𝑘𝑐𝑎𝑙 ( 1 − 1
)
𝑘𝑐𝑎𝑙 683 𝐾 703.15 𝐾
(1,987 )
𝑘2 (703.15 𝐾) = 𝑘2 (683 𝐾)𝑒 𝑚𝑜𝑙 ∙𝐾
𝑘𝑐𝑎𝑙
48.6
𝑚𝑜𝑙 ( 1 − 1
)
𝑘𝑐𝑎𝑙 683 𝐾 703.15 𝐾
−3 −1 (1.987𝑚𝑜𝑙 ∙𝐾)
𝑘2 (703.15 𝐾) = (1.19 × 10 𝑠 )𝑒
Simplify
𝑘2 (703.15 𝐾) = 3.32 × 10−3 𝑠 −1

11.3. For k3
Using Equation 9:
𝐸 1 1
( − )
𝑘(𝑇) = 𝑘(𝑇𝑜 )𝑒 𝑅 𝑇𝑜 𝑇

Substitute
𝑘𝑐𝑎𝑙 1000 𝑐𝑎𝑙
32 ( )
𝑚𝑜𝑙 1 𝑘𝑐𝑎𝑙 ( 1 − 1
)
𝑘𝑐𝑎𝑙 683 𝐾 703.15 𝐾
𝑘3 (703.15 𝐾) = 𝑘3 (683 𝐾)𝑒 (1,987𝑚𝑜𝑙 ∙𝐾)
𝑘𝑐𝑎𝑙 1000 𝑐𝑎𝑙
32 ( )
𝑚𝑜𝑙 1 𝑘𝑐𝑎𝑙 ( 1 − 1
)
3
−3
𝑑𝑚 (1.987
𝑘𝑐𝑎𝑙
)
683 𝐾 703.15 𝐾
𝑘3 (703.15 𝐾) = (1.59 × 10 )𝑒 𝑚𝑜𝑙 ∙𝐾
𝑚𝑜𝑙 ∙ 𝑠
Simplify

CHE 37 – Chemical Reaction Engineering Page 19

 −3
𝑑𝑚3
𝑘3 (703.15 𝐾) = 3.12 × 10
𝑚𝑜𝑙 ∙ 𝑠

12. Solving for CAO at 703.15oC

We know
𝑃
𝐶𝐴𝑂 =
𝑅𝑇
Substitute
110 𝑘𝑃𝑎
𝐶𝐴𝑂 =
𝑃𝑎 ∙ 𝑚3 1 𝑘𝑃𝑎 10 𝑑𝑚 3
(8.314 )( ) ( (703.15)𝐾
𝑚𝑜𝑙 ∙ 𝐾 1000 𝑃𝑎 1𝑚 )

𝒎𝒐𝒍
𝑪𝑨𝑶 = 𝟎. 𝟎𝟏𝟗
𝒅𝒎𝟑
13. Analyze through Polymath with new values of k constant and initial
concentration.
Additional Needed Information
𝑘1 (703.15 𝐾) = 2.66 × 10−3 𝑠 −1
𝑘2 (703.15 𝐾) = 3.32 × 10−3 𝑠 −1
𝑑𝑚3
𝑘3 (703.15 𝐾) = 3.12 × 10−3
𝑚𝑜𝑙 ∙ 𝑠
𝑚𝑜𝑙
𝐶𝐴𝑂 = 0. 019
𝑑𝑚3

CHE 37 – Chemical Reaction Engineering Page 20

Figure 6. Polymath input for batch reactor at 430oC

CHE 37 – Chemical Reaction Engineering Page 21

Figure 7. Graph of the Concentrations of A, R and S plotted against time at 430oC

CHE 37 – Chemical Reaction Engineering Page 22

Graph Analysis

In Figure 7, the same relationship observations can be made as figure 5 wherein as time
passes reactant A’s concentration decreases, Product R and S increases but R peaks at
a certain time and at this temperature (430oC) it peaks at 324.0689 s with a R
𝑚𝑜𝑙
concentration of 0.006227 . Compared to Figure 5, the reaction proceeds faster with
𝑑𝑚3
most of Reactant A reacted and concentration R peaking earlier and decreasing its
concentration.

CHE 37 – Chemical Reaction Engineering Page 23

 Table 2. Concentration values of A, R, and S from 0 s to 1500 s when temperature is
increased to 430oC

t Ca Cr Cs k1 k2 k3
0 0.019 0 0 0.00266 0.00332 0.00312
36.18653 0.017256 0.001641 0.000102 0.00266 0.00332 0.00312
48.06891 0.01672 0.002104 0.000176 0.00266 0.00332 0.00312
60.06891 0.016194 0.002537 0.000269 0.00266 0.00332 0.00312
84.06891 0.015193 0.003305 0.000502 0.00266 0.00332 0.00312
96.06891 0.014715 0.003644 0.000641 0.00266 0.00332 0.00312
108.0689 0.014253 0.003955 0.000792 0.00266 0.00332 0.00312
120.0689 0.013805 0.004239 0.000955 0.00266 0.00332 0.00312
144.0689 0.012952 0.004735 0.001313 0.00266 0.00332 0.00312
156.0689 0.012545 0.004949 0.001506 0.00266 0.00332 0.00312
168.0689 0.012151 0.005142 0.001706 0.00266 0.00332 0.00312
180.0689 0.011769 0.005315 0.001914 0.00266 0.00332 0.00312
204.0689 0.011041 0.005607 0.002349 0.00266 0.00332 0.00312
216.0689 0.010694 0.005728 0.002575 0.00266 0.00332 0.00312
228.0689 0.010358 0.005834 0.002804 0.00266 0.00332 0.00312
240.0689 0.010033 0.005925 0.003038 0.00266 0.00332 0.00312
264.0689 0.009412 0.006067 0.003515 0.00266 0.00332 0.00312
276.0689 0.009117 0.00612 0.003757 0.00266 0.00332 0.00312
288.0689 0.00883 0.006162 0.004 0.00266 0.00332 0.00312
300.0689 0.008553 0.006193 0.004246 0.00266 0.00332 0.00312
324.0689 0.008024 0.006227 0.004739 0.00266 0.00332 0.00312
336.0689 0.007772 0.006231 0.004986 0.00266 0.00332 0.00312
348.0689 0.007528 0.006227 0.005233 0.00266 0.00332 0.00312
360.0689 0.007291 0.006216 0.005479 0.00266 0.00332 0.00312
384.0689 0.00684 0.006173 0.00597 0.00266 0.00332 0.00312
396.0689 0.006625 0.006142 0.006214 0.00266 0.00332 0.00312
408.0689 0.006417 0.006106 0.006457 0.00266 0.00332 0.00312
420.0689 0.006216 0.006066 0.006698 0.00266 0.00332 0.00312
444.0689 0.005831 0.00597 0.007174 0.00266 0.00332 0.00312
456.0689 0.005648 0.005917 0.007409 0.00266 0.00332 0.00312
468.0689 0.005471 0.00586 0.007642 0.00266 0.00332 0.00312
480.0689 0.005299 0.005799 0.007873 0.00266 0.00332 0.00312
504.0689 0.004971 0.00567 0.008326 0.00266 0.00332 0.00312
516.0689 0.004815 0.005602 0.008549 0.00266 0.00332 0.00312
528.0689 0.004664 0.005531 0.008769 0.00266 0.00332 0.00312

CHE 37 – Chemical Reaction Engineering Page 24

 540.0689 0.004517 0.005459 0.008986 0.00266 0.00332 0.00312
564.0689 0.004238 0.005309 0.009412 0.00266 0.00332 0.00312
576.0689 0.004105 0.005232 0.00962 0.00266 0.00332 0.00312
588.0689 0.003976 0.005154 0.009825 0.00266 0.00332 0.00312
600.0689 0.003851 0.005075 0.010027 0.00266 0.00332 0.00312
624.0689 0.003613 0.004915 0.010421 0.00266 0.00332 0.00312
636.0689 0.003499 0.004835 0.010613 0.00266 0.00332 0.00312
648.0689 0.003389 0.004754 0.010802 0.00266 0.00332 0.00312
660.0689 0.003283 0.004672 0.010988 0.00266 0.00332 0.00312
684.0689 0.00308 0.00451 0.01135 0.00266 0.00332 0.00312
696.0689 0.002983 0.004428 0.011526 0.00266 0.00332 0.00312
708.0689 0.002889 0.004347 0.011699 0.00266 0.00332 0.00312
720.0689 0.002798 0.004266 0.011869 0.00266 0.00332 0.00312
744.0689 0.002625 0.004106 0.012198 0.00266 0.00332 0.00312
756.0689 0.002543 0.004026 0.012359 0.00266 0.00332 0.00312
768.0689 0.002463 0.003947 0.012516 0.00266 0.00332 0.00312
780.0689 0.002386 0.003869 0.012669 0.00266 0.00332 0.00312
804.0689 0.002238 0.003715 0.012968 0.00266 0.00332 0.00312
816.0689 0.002168 0.003638 0.013113 0.00266 0.00332 0.00312
828.0689 0.0021 0.003563 0.013254 0.00266 0.00332 0.00312
840.0689 0.002034 0.003489 0.013393 0.00266 0.00332 0.00312
864.0689 0.001908 0.003342 0.013662 0.00266 0.00332 0.00312
876.0689 0.001848 0.00327 0.013792 0.00266 0.00332 0.00312
888.0689 0.00179 0.0032 0.013919 0.00266 0.00332 0.00312
900.0689 0.001734 0.00313 0.014043 0.00266 0.00332 0.00312
924.0689 0.001627 0.002993 0.014284 0.00266 0.00332 0.00312
936.0689 0.001575 0.002926 0.0144 0.00266 0.00332 0.00312
948.0689 0.001526 0.00286 0.014514 0.00266 0.00332 0.00312
960.0689 0.001478 0.002796 0.014625 0.00266 0.00332 0.00312
984.0689 0.001387 0.002669 0.01484 0.00266 0.00332 0.00312
996.0689 0.001343 0.002608 0.014943 0.00266 0.00332 0.00312
1008.069 0.001301 0.002547 0.015045 0.00266 0.00332 0.00312
1020.069 0.00126 0.002488 0.015143 0.00266 0.00332 0.00312
1044.069 0.001182 0.002372 0.015334 0.00266 0.00332 0.00312
1056.069 0.001145 0.002316 0.015426 0.00266 0.00332 0.00312
1068.069 0.001109 0.002261 0.015516 0.00266 0.00332 0.00312
1080.069 0.001074 0.002207 0.015604 0.00266 0.00332 0.00312
1104.069 0.001008 0.002102 0.015773 0.00266 0.00332 0.00312

CHE 37 – Chemical Reaction Engineering Page 25

 1116.069 0.000976 0.00205 0.015854 0.00266 0.00332 0.00312
1128.069 0.000945 0.002 0.015934 0.00266 0.00332 0.00312
1140.069 0.000916 0.001951 0.016011 0.00266 0.00332 0.00312
1164.069 0.000859 0.001856 0.016161 0.00266 0.00332 0.00312
1176.069 0.000832 0.00181 0.016233 0.00266 0.00332 0.00312
1188.069 0.000806 0.001765 0.016303 0.00266 0.00332 0.00312
1200.069 0.000781 0.001721 0.016371 0.00266 0.00332 0.00312
1224.069 0.000732 0.001636 0.016503 0.00266 0.00332 0.00312
1236.069 0.000709 0.001594 0.016566 0.00266 0.00332 0.00312
1248.069 0.000687 0.001554 0.016628 0.00266 0.00332 0.00312
1260.069 0.000665 0.001514 0.016688 0.00266 0.00332 0.00312
1284.069 0.000624 0.001438 0.016804 0.00266 0.00332 0.00312
1296.069 0.000605 0.001401 0.016859 0.00266 0.00332 0.00312
1308.069 0.000586 0.001365 0.016914 0.00266 0.00332 0.00312
1320.069 0.000567 0.00133 0.016966 0.00266 0.00332 0.00312
1344.069 0.000532 0.001262 0.017068 0.00266 0.00332 0.00312
1356.069 0.000516 0.001229 0.017117 0.00266 0.00332 0.00312
1368.069 0.000499 0.001197 0.017164 0.00266 0.00332 0.00312
1380.069 0.000484 0.001165 0.017211 0.00266 0.00332 0.00312
1404.069 0.000454 0.001105 0.0173 0.00266 0.00332 0.00312
1416.069 0.000439 0.001075 0.017342 0.00266 0.00332 0.00312
1428.069 0.000426 0.001047 0.017384 0.00266 0.00332 0.00312
1440.069 0.000412 0.001019 0.017424 0.00266 0.00332 0.00312
1464.069 0.000387 0.000966 0.017502 0.00266 0.00332 0.00312
1476.069 0.000375 0.00094 0.017539 0.00266 0.00332 0.00312
1488.069 0.000363 0.000915 0.017576 0.00266 0.00332 0.00312
1500 0.000352 0.00089 0.017611 0.00266 0.00332 0.00312

Analysis: In a batch reactor, when the temperature is increased from 410oC to 430oC, the
equilibrium k constant changes as it is a function of temperature. The new value of
equilibrium k constants are 2.66 × 10−3 𝑠 −1 𝑓𝑜𝑟 𝑘1 , 3.32 × 10−3 𝑠 −1 𝑓𝑜𝑟 𝑘2 , and 3.12 ×
10−3 𝑠 −1 𝑓𝑜𝑟 𝑘3. It can be also noted that there is no significant changes in the initial
concentration of A when the temperature changes. And then, we applied the CRE
𝑘1 𝑘2 𝑘3
algorithm for multiple reactions and series reaction (𝐴 → 𝑅 → 𝑆, 𝑅 + 𝑆 → 2𝑆). We
obtained the analytical solution to find the time, Concentration of A and S at maximum
concentration of R. We get the value of time at 324.07 seconds. The concentration of R at
𝑚𝑜𝑙
maximum is 0.006227 𝑑𝑚3 . The concentration of A and S are
𝑚𝑜𝑙 𝑚𝑜𝑙
0.008024 𝑑𝑚3 𝑎𝑛𝑑 0.004739 𝑑𝑚3 respectively.

CHE 37 – Chemical Reaction Engineering Page 26

 14. k constant value at 390oC or 663.15 K
14.1. For k1
Using Equation 9:
𝐸 1 1
( − )
𝑘(𝑇) = 𝑘(𝑇𝑜 )𝑒 𝑅 𝑇𝑜 𝑇

Substitute
𝑘𝑐𝑎𝑙 1000 𝑐𝑎𝑙
42.6 ( )
𝑚𝑜𝑙 1 𝑘𝑐𝑎𝑙 ( 1 − 1
)
𝑘𝑐𝑎𝑙 683 𝐾 663.15 𝐾
(1,987 )
𝑘1 (663.15 𝐾) = 𝑘1 (683 𝐾)𝑒 𝑚𝑜𝑙 ∙𝐾
𝑘𝑐𝑎𝑙 1000 𝑐𝑎𝑙
42.6 ( )
𝑚𝑜𝑙 1 𝑘𝑐𝑎𝑙 ( 1 − 1
)
𝑘𝑐𝑎𝑙 683 𝐾 663.15 𝐾
−3 −1 (1.987 )
𝑘1 (663.15 𝐾) = (1.08 × 10 𝑠 )𝑒 𝑚𝑜𝑙 ∙𝐾
Simplify
𝑘1 (663.15 𝐾) = 4.22 × 10−4 𝑠 −1

14.2. For k2
Using Equation 9:
𝐸 1 1
( − )
𝑘(𝑇) = 𝑘(𝑇𝑜 )𝑒 𝑅 𝑇𝑜 𝑇
𝑘𝑐𝑎𝑙 1000 𝑐𝑎𝑙
48.6 ( )
𝑚𝑜𝑙 1 𝑘𝑐𝑎𝑙 ( 1 − 1
)
𝑘𝑐𝑎𝑙 683 𝐾 663.15 𝐾
(1.987 )
𝑘2 (663.15 𝐾) = 𝑘1 (683 𝐾)𝑒 𝑚𝑜𝑙 ∙𝐾
𝑘𝑐𝑎𝑙 1000 𝑐𝑎𝑙
48.6 ( )
𝑚𝑜𝑙 1 𝑘𝑐𝑎𝑙 ( 1 − 1
)
𝑘𝑐𝑎𝑙 683 𝐾 663.15 𝐾
−3 −1 (1.987 )
𝑘2 (663.15 𝐾) = (1.19 × 10 𝑠 )𝑒 𝑚𝑜𝑙 ∙𝐾
Simplify
𝑘2 (663.15 𝐾) = 4.07 × 10−4 𝑠 −1

14.3. For k3
Using Equation 9:
𝐸 1 1
( − )
𝑘(𝑇) = 𝑘(𝑇𝑜 )𝑒 𝑅 𝑇𝑜 𝑇

Substitute
𝑘𝑐𝑎𝑙 1000 𝑐𝑎𝑙
32 ( )
𝑚𝑜𝑙 1 𝑘𝑐𝑎𝑙 ( 1 − 1
)
𝑘𝑐𝑎𝑙 683 𝐾 663.15 𝐾
(1.987 )
𝑘3 (663.15 𝐾) = 𝑘1 (683 𝐾)𝑒 𝑚𝑜𝑙 ∙𝐾
𝑘𝑐𝑎𝑙 1000 𝑐𝑎𝑙
32 ( )
𝑚𝑜𝑙 1 𝑘𝑐𝑎𝑙 ( 1 − 1
)
3
𝑑𝑚 (1.987
𝑘𝑐𝑎𝑙
)
683 𝐾 663.15 𝐾
𝑘3 (663.15 𝐾) = (1.59 × 10−3 )𝑒 𝑚𝑜𝑙 ∙𝐾
𝑚𝑜𝑙 ∙ 𝑠
Simplify
𝑑𝑚3
𝑘3 (663.15 𝐾) = 7.85 × 10−4
𝑚𝑜𝑙 ∙ 𝑠

CHE 37 – Chemical Reaction Engineering Page 27

 15. Solving for CAO at 663.15oC

We know
𝑃
𝐶𝐴𝑂 =
𝑅𝑇
Substitute
110 𝑘𝑃𝑎
𝐶𝐴𝑂 =
𝑃𝑎 ∙𝑚3 1 𝑘𝑃𝑎 10 𝑑𝑚 3
(8.314 )( ) ( (663.15)𝐾
𝑚𝑜𝑙 ∙ 𝐾 1000 𝑃𝑎 1𝑚 )

𝒎𝒐𝒍
𝑪𝑨𝑶 = 𝟎. 𝟎𝟐𝟎
𝒅𝒎𝟑
16. Analyze through Polymath with new values of k constant and initial concentration
Additional Information
𝑘1 (703.15 𝐾) = 4.22 × 10−4 𝑠 −1
𝑘2 (703.15 𝐾) = 4.07 × 10−4 𝑠 −1
−4
𝑑𝑚3
𝑘3 (663.15 𝐾) = 7.85 × 10
𝑚𝑜𝑙 ∙ 𝑠
𝑚𝑜𝑙
𝐶𝐴𝑂 = 0. 020
𝑑𝑚3

CHE 37 – Chemical Reaction Engineering Page 28

Figure 8. Polymath input for batch reactor at 390oC

CHE 37 – Chemical Reaction Engineering Page 29

Figure 9. Graph of the Concentrations of A, R and S plotted against time at 390oC

CHE 37 – Chemical Reaction Engineering Page 30

Graph Analysis

In Figure 9, Compared to figure 5 & 7, the reaction was the slowest. With the
𝑚𝑜𝑙
Concentration of R peaking at 2427.884 s with a concentration of 0.00791 . It can be
𝑑𝑚3
observed that the concentration of R stays high at a long time.

CHE 37 – Chemical Reaction Engineering Page 31

 Table 3. Concentration values of A, R, and S from 0 s to 5000 s when temperature is
decreased 390oC
t CA CR CS k1 k2 k3
0 0.02 0 0 0.000422 0.000407 0.000785
107.8842 0.01911 0.000871 1.94E-05 0.000422 0.000407 0.000785
187.8842 0.018476 0.001467 5.76E-05 0.000422 0.000407 0.000785
227.8842 0.018166 0.00175 8.38E-05 0.000422 0.000407 0.000785
267.8842 0.017862 0.002023 0.000115 0.000422 0.000407 0.000785
307.8842 0.017563 0.002287 0.00015 0.000422 0.000407 0.000785
387.8842 0.01698 0.002788 0.000232 0.000422 0.000407 0.000785
427.8842 0.016696 0.003024 0.00028 0.000422 0.000407 0.000785
467.8842 0.016417 0.003253 0.000331 0.000422 0.000407 0.000785
507.8842 0.016142 0.003473 0.000385 0.000422 0.000407 0.000785
587.8842 0.015606 0.003889 0.000505 0.000422 0.000407 0.000785
627.8842 0.015345 0.004085 0.00057 0.000422 0.000407 0.000785
667.8842 0.015088 0.004274 0.000638 0.000422 0.000407 0.000785
707.8842 0.014835 0.004455 0.000709 0.000422 0.000407 0.000785
787.8842 0.014343 0.004797 0.00086 0.000422 0.000407 0.000785
827.8842 0.014103 0.004958 0.000939 0.000422 0.000407 0.000785
867.8842 0.013867 0.005112 0.001021 0.000422 0.000407 0.000785
907.8842 0.013635 0.00526 0.001105 0.000422 0.000407 0.000785
987.8842 0.013182 0.005536 0.00128 0.000422 0.000407 0.000785
1027.884 0.012961 0.005666 0.001371 0.000422 0.000407 0.000785
1067.884 0.012744 0.005789 0.001464 0.000422 0.000407 0.000785
1107.884 0.012531 0.005908 0.001559 0.000422 0.000407 0.000785
1187.884 0.012115 0.006128 0.001755 0.000422 0.000407 0.000785
1227.884 0.011912 0.00623 0.001855 0.000422 0.000407 0.000785
1267.884 0.011713 0.006327 0.001957 0.000422 0.000407 0.000785
1307.884 0.011517 0.006419 0.00206 0.000422 0.000407 0.000785
1387.884 0.011135 0.00659 0.002271 0.000422 0.000407 0.000785
1427.884 0.010948 0.006668 0.002378 0.000422 0.000407 0.000785
1467.884 0.010765 0.006742 0.002487 0.000422 0.000407 0.000785
1507.884 0.010585 0.006812 0.002597 0.000422 0.000407 0.000785
1587.884 0.010233 0.00694 0.00282 0.000422 0.000407 0.000785
1627.884 0.010062 0.006997 0.002932 0.000422 0.000407 0.000785
1667.884 0.009894 0.007051 0.003046 0.000422 0.000407 0.000785
1707.884 0.009728 0.007102 0.003161 0.000422 0.000407 0.000785
1787.884 0.009405 0.007192 0.003392 0.000422 0.000407 0.000785
1827.884 0.009248 0.007232 0.003509 0.000422 0.000407 0.000785
1867.884 0.009093 0.007269 0.003626 0.000422 0.000407 0.000785
1907.884 0.008941 0.007302 0.003744 0.000422 0.000407 0.000785
1987.884 0.008644 0.00736 0.00398 0.000422 0.000407 0.000785
2027.884 0.008499 0.007385 0.0041 0.000422 0.000407 0.000785
2067.884 0.008357 0.007407 0.004219 0.000422 0.000407 0.000785

CHE 37 – Chemical Reaction Engineering Page 32

 2107.884 0.008217 0.007426 0.004339 0.000422 0.000407 0.000785
2187.884 0.007944 0.007457 0.004579 0.000422 0.000407 0.000785
2227.884 0.007811 0.007468 0.004699 0.000422 0.000407 0.000785
2267.884 0.007681 0.007477 0.00482 0.000422 0.000407 0.000785
2307.884 0.007552 0.007484 0.004941 0.000422 0.000407 0.000785
2387.884 0.007301 0.007491 0.005182 0.000422 0.000407 0.000785
2427.884 0.007179 0.007491 0.005303 0.000422 0.000407 0.000785
2467.884 0.007059 0.007489 0.005423 0.000422 0.000407 0.000785
2507.884 0.006941 0.007486 0.005544 0.000422 0.000407 0.000785
2587.884 0.00671 0.007472 0.005785 0.000422 0.000407 0.000785
2627.884 0.006598 0.007463 0.005905 0.000422 0.000407 0.000785
2667.884 0.006488 0.007452 0.006025 0.000422 0.000407 0.000785
2707.884 0.006379 0.00744 0.006145 0.000422 0.000407 0.000785
2787.884 0.006167 0.00741 0.006384 0.000422 0.000407 0.000785
2827.884 0.006064 0.007392 0.006503 0.000422 0.000407 0.000785
2867.884 0.005963 0.007374 0.006621 0.000422 0.000407 0.000785
2907.884 0.005863 0.007353 0.00674 0.000422 0.000407 0.000785
2987.884 0.005668 0.007309 0.006975 0.000422 0.000407 0.000785
3027.884 0.005573 0.007285 0.007093 0.000422 0.000407 0.000785
3067.884 0.00548 0.00726 0.007209 0.000422 0.000407 0.000785
3107.884 0.005388 0.007234 0.007326 0.000422 0.000407 0.000785
3187.884 0.005209 0.007178 0.007557 0.000422 0.000407 0.000785
3227.884 0.005122 0.007149 0.007672 0.000422 0.000407 0.000785
3267.884 0.005036 0.007118 0.007786 0.000422 0.000407 0.000785
3307.884 0.004952 0.007087 0.0079 0.000422 0.000407 0.000785
3387.884 0.004788 0.007022 0.008126 0.000422 0.000407 0.000785
3427.884 0.004708 0.006988 0.008238 0.000422 0.000407 0.000785
3467.884 0.004629 0.006953 0.00835 0.000422 0.000407 0.000785
3507.884 0.004551 0.006918 0.008461 0.000422 0.000407 0.000785
3587.884 0.0044 0.006845 0.008682 0.000422 0.000407 0.000785
3627.884 0.004327 0.006807 0.008791 0.000422 0.000407 0.000785
3667.884 0.004254 0.006769 0.008899 0.000422 0.000407 0.000785
3707.884 0.004183 0.006731 0.009007 0.000422 0.000407 0.000785
3787.884 0.004044 0.006652 0.009221 0.000422 0.000407 0.000785
3827.884 0.003976 0.006611 0.009328 0.000422 0.000407 0.000785
3867.884 0.00391 0.006571 0.009433 0.000422 0.000407 0.000785
3907.884 0.003844 0.006529 0.009538 0.000422 0.000407 0.000785
3987.884 0.003717 0.006446 0.009745 0.000422 0.000407 0.000785
4027.884 0.003655 0.006403 0.009847 0.000422 0.000407 0.000785
4067.884 0.003593 0.006361 0.009949 0.000422 0.000407 0.000785
4107.884 0.003533 0.006318 0.010051 0.000422 0.000407 0.000785
4187.884 0.003416 0.006231 0.010251 0.000422 0.000407 0.000785
4227.884 0.003359 0.006187 0.01035 0.000422 0.000407 0.000785
4267.884 0.003303 0.006143 0.010448 0.000422 0.000407 0.000785
4307.884 0.003247 0.006098 0.010546 0.000422 0.000407 0.000785

CHE 37 – Chemical Reaction Engineering Page 33

 4387.884 0.003139 0.006009 0.010739 0.000422 0.000407 0.000785
4427.884 0.003087 0.005964 0.010834 0.000422 0.000407 0.000785
4467.884 0.003035 0.005919 0.010929 0.000422 0.000407 0.000785
4507.884 0.002984 0.005874 0.011023 0.000422 0.000407 0.000785
4587.884 0.002885 0.005783 0.011209 0.000422 0.000407 0.000785
4627.884 0.002837 0.005738 0.011301 0.000422 0.000407 0.000785
4667.884 0.00279 0.005692 0.011392 0.000422 0.000407 0.000785
4707.884 0.002743 0.005646 0.011482 0.000422 0.000407 0.000785
4787.884 0.002652 0.005555 0.01166 0.000422 0.000407 0.000785
4827.884 0.002607 0.005509 0.011748 0.000422 0.000407 0.000785
4867.884 0.002564 0.005464 0.011835 0.000422 0.000407 0.000785
4907.884 0.002521 0.005418 0.011922 0.000422 0.000407 0.000785
4987.884 0.002437 0.005327 0.012093 0.000422 0.000407 0.000785
5000 0.002425 0.005313 0.012118 0.000422 0.000407 0.000785

Analysis: This time in a batch reactor, the temperature is decreased from 410oC to 390oC,
the equilibrium k constant changes as it is a function of temperature. The new value of
equilibrium k constants are 4.22 × 10−4 𝑠 −1 𝑓𝑜𝑟 𝑘1 , 4.07 × 10−4 𝑠 −1 𝑓𝑜𝑟 𝑘2 , and 7.85 ×
10−4 𝑓𝑜𝑟 𝑘3 . It can be also noted that there is no significant changes in the initial
concentration of A when the temperature changes. And then, we applied the CRE
𝑘1 𝑘2 𝑘3
algorithm for multiple reactions and series reaction (𝐴 → 𝑅 → 𝑆, 𝑅 + 𝑆 → 2𝑆. We
obtained the analytical solution to find the time, Concentration of A and S at maximum
concentration of R. We get the value of time at 2427.884 seconds. The concentration of R
𝑚𝑜𝑙
at maximum is 0.007491 𝑑𝑚3 . The concentration of A and S are
𝑚𝑜𝑙 𝑚𝑜𝑙
0.007179 𝑑𝑚3 𝑎𝑛𝑑 0.005303 𝑑𝑚3 respectively.

CHE 37 – Chemical Reaction Engineering Page 34

For CSTR
1) GMBE
𝑉
𝑑𝑁𝑖
𝐹𝑖0 − 𝐹𝑖 + ∫ 𝑟𝑖 𝑑𝑉 =
0 𝑑𝑡
2) Declare Assumptions
a. No accumulation
𝑉
b. Perfectly mixed (∫0 𝑖 𝑑𝑉 = 𝑟𝑖 𝑉 )
c. Constant Volumetric flow rate

3) Performance Equation for CSTR

𝐹𝑖 − 𝐹𝑖𝑜
𝑉=
𝑟𝑖
Expressing in terms of Concentration (𝐹𝑖 = 𝐶𝑖 ∅𝑣 ),
𝐶𝑖 ∅𝑣 − 𝐶𝑖𝑜 ∅𝑣𝑜
𝑉=
𝑟𝑖
For a liquid phase, ∅𝑣 = ∅𝑣𝑜
𝐶𝑖 ∅𝑣𝑜 − 𝐶𝑖𝑜 ∅𝑣𝑜
𝑉=
𝑟𝑖
∅𝑣𝑜 (𝐶𝑖 − 𝐶𝑖𝑜 )
𝑉=
𝑟𝑖
(𝐶𝑖 − 𝐶𝑖𝑜 )
𝜏=
𝑟𝑖
4) Derive
(𝐶𝑖 − 𝐶𝑖𝑜 )
𝜏=
𝑟𝑖
(𝐶𝑖 − 𝐶𝑖𝑜 )
=𝜏
𝑟𝑖
(𝐶𝑖 − 𝐶𝑖𝑜 ) = 𝑟𝑖 𝜏
-Differentiate
𝐶𝑖 − 𝐶𝑖𝑜 = 𝑟𝑖 𝜏
𝑑𝐶𝑖 − 0 = 𝑟𝑖 𝑑𝜏
𝑑𝐶𝑖 = 𝑟𝑖 𝑑𝜏
𝑑𝐶𝑖
= 𝑟𝑖
𝑑𝜏

4.1 Species A
𝑑𝐶𝐴
= 𝑟𝐴
𝑑𝜏
4.2. Species R
𝑑𝐶𝑅
= 𝑟𝑅
𝑑𝜏

CHE 37 – Chemical Reaction Engineering Page 35

 4.3. Species S
𝑑𝐶𝑆
= 𝑟𝑆
𝑑𝜏
5) Combining the applying the net rates to the performance Equation.
5.1. Species A
𝑑𝐶𝐴
= −𝑘1 𝐶𝐴
𝑑𝜏

5.2. Species R
𝑑𝐶𝑅
= 𝑘1 𝐶𝐴 − 𝑘2 𝐶𝑅 − 𝑘3 𝐶𝑅 𝐶𝑆
𝑑𝜏

5.3. Species S
𝑑𝐶𝑆
= 𝑘2 𝐶𝑅 − 𝑘3 𝐶𝑅 𝐶𝑆
𝑑𝜏

6) Solving for Cao

We know
𝑃
𝐶𝐴𝑂 =
𝑅𝑇
Substitute
110 𝑘𝑃𝑎
𝐶𝐴𝑂 =
𝑃𝑎 ∙ 𝑚3 1 𝑘𝑃𝑎 10 𝑑𝑚 3
(8.314 )( ) ( (410 + 273.15)𝐾
𝑚𝑜𝑙 ∙ 𝐾 1000 𝑃𝑎 1𝑚 )

𝒎𝒐𝒍
𝑪𝑨𝑶 = 𝟎. 𝟎𝟐
𝒅𝒎𝟑

7) Analyzing through polymath

Additional needed information
𝑘1 = 1.08 × 10−3 𝑠 −1
𝑘2 = 1.19 × 10−3 𝑠 −1
−3
𝑑𝑚3
𝑘3 = 1.59 × 10
𝑚𝑜𝑙 ∙ 𝑠
𝑚𝑜𝑙
𝐶𝐴𝑂 = 0. 02
𝑑𝑚3

CHE 37 – Chemical Reaction Engineering Page 36

Figure 10. Polymath input to determine exit concentration CSTR operating at 410 oC and a space time of 1200s

CHE 37 – Chemical Reaction Engineering Page 37

Analysis: At temperature 410oC in a Continuous stirred-tank reactor, we applied the CRE
𝑘1 𝑘2 𝑘3
algorithm for multiple reactions and series reaction (𝐴 → 𝑅 → 𝑆, 𝑅 + 𝑆 → 2𝑆. We
obtained the analytical solution to find the Concentration of A, R and S at space time
1200. We get that the values of concentration of A, R and S are
𝑚𝑜𝑙 𝑚𝑜𝑙 𝑚𝑜𝑙
0.0054725 𝑑𝑚3 , 0.0066442 𝑑𝑚3 𝑎𝑛𝑑 0.007842 𝑑𝑚3 respectively.

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SUMMARY OF ANSWERS
A. To plot the concentration of A, R, and S as a function of time in a batch reactor at 410 oC, and note the maximum in
R

Figure 5. Graph of the Concentrations of A, R and S plotted against time at 410oC

Cr,max = 0.0070037 mol/dm3
with corresponding values of Ca = 0.007765 mol/dm3 and Cs = 0.005214 mol/dm3

CHE 37 – Chemical Reaction Engineering Page 39

 B. To plot the concentration of A, R, and S as a function of time in a batch reactor at 430 oC, and note the maximum
of R

Figure 7. Graph of the Concentrations of A, R and S plotted against time at 430oC

Cr,max = 0.006227 mol/dm3

with corresponding values of Ca = 0.008024 mol/dm3 and Cs = 0.004739 mol/dm3

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 C. To plot the concentration of A, R, and S as a function of time in a batch reactor at 390 oC, and note the maximum
of R

Figure 7. Graph of the Concentrations of A, R and S plotted against time at 430 oC

Cr,max = 0.007491 mol/dm3

with corresponding values of Ca = 0.007179 mol/dm3 and Cs = 0.005303 mol/dm3

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 D. Determine the exit concentration from a CSTR operating at 410 oC and a space time of 1200s

Ca = 0.0054725 mol/dm3
Cr = 0.0066442 mol/dm3
Cs = 0.007842 mol/dm3

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PERSONAL INDIVIDUAL REFLECTION

Ocho, Joli Andrea M.

Even before I stepped foot on this course, I have always known that it is a challenging
one with its challenging subjects. But of course, I thought to myself that maybe I can carry
it all well until I enrolled myself in this course. Indeed, this chemical engineering course
is as hard as it sounds, but it is also my dream to be a chemical engineer soon, hopefully.
With that said, I must try my best to endure all the challenges that I will experience. One
challenging thing would be this subject I must say. Our seniors even said that this subject
is one of the hardest subjects in this course that will test you, and it did.
As I was introduced to this subject, it was overwhelming in the sense that we will be
dealing with how reactions work in the chemical engineering aspect and with its difficulty.
Anyhow, the teacher, Engr. Jayhiel Malila introduced us to this subject and informed us
properly as to what we will be looking forward to this subject.
At first, it was easy to keep track of the modules with their corresponding lectures and
activities, however as time passed, with all the activities also from other subjects, it was
hard for me to keep up. Maybe it was also because the type of learning at first was
engaging and did not allot too much for self-learning, after midterms it was hard for me
since it involved a lot of self-learning. Nonetheless, this subject taught me to organize my
solution with its strict implementation of the CRE algorithm. It also helps me discipline
myself with the deadlines that are set.
My main concern for this learning setup is that this subject is taught through online
platforms yet its major exams are conducted face-to-face, which is not really that
justifiable in my opinion. I do not speak for everyone else, but I personally learn better in
a face-to-face setup. Which is a bummer because I think I could have internalized more
about this subject if it would have been taught in person. Though, the teacher still tried
his best in providing us with activities to let us learn the subject and make the learning
process worthwhile.
This subject tested my time management and problem-solving skills, but I know that I
tried my best in learning this subject. I just hope that I can get through this subject well.

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Padel, Vince Nixau A.
Chemical Reaction Engineering Course taught me a lot. From the concepts, knowledge,
skills, and attitudes and values in doing the tasks. Because of this course, I learned how
to organize my solution because of the CRE algorithm. It taught me how to come up a
solution from doing the schematic diagram for easier visualization, deriving the
foundational equations into simplifying to the desired equation. This course taught me
how to do a step-by-step solution and personalizing it. There also some assignments that
practiced deriving the equation so that it would be easier to come up with solution in the
major exams. My attitude also changes in this course because of the strict deadlines. It
made me do my tasks ahead so that I will have a pending tasks. This course made me
challenge myself to not depend on the solution found online because our instructor wants
us to do the solution step-by-step.
One of the highlights of this course that made me pursue the upcoming semester is
learning the concepts of this course. This course is essential especially in Plant Design. I
cannot wait to apply the concepts of this course to the course I will take next semester.
This course really challenged because of its difficulty. So, I am not expecting a smooth
ride semester next year. But I am hopeful that I can surpass the upcoming semester just
like surpassing this course.

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Polito, Elijah Ramm S.
From the name of the course, I knew I would be having a hard time with it. It has
been a long time since I’ve dealt with reactions since most of the courses I took after I
finished my chemistry units were mostly design subjects and unit processes, so I really
forgot about Chemical reactions. But I was proven wrong after our orientation, this subject
is still about designing reactors and as much as we are concerned about the reaction
most of the details are already given. It still is a challenging subject.
Even though the subject was challenging this was combated by the nature of our
textbook and lesson. In our textbook and lesson, an algorithm is always used. It made the
solving somewhat easier but still required a lot of analysis of the problem. I really liked
how it was imposed to us that in every homework we always start with the General Mole
Balance equation (GMBE) because the general mole balance equation really is stuck to
my head. I think the GMBE, performance equations and design equations are stuck in my
head because how often we kept using and writing it in our homework.
Unfortunately, during midterms season, I forgot to balance my organization and
student life to the point I can’t deny that it has taken a toll on my midterm grade. I didn’t
study enough for the midterms. However, I still managed to answer the easy questions
because I derived the equations instead of just showing my assumptions and show the
formula. I really got the equations from the GMBE.
I really liked how spoon fed the first modules are because I really am not into self-
learning. However, after midterms our module style was more on self learning already. I
really had a hard time understanding the after midterms topics. To be honest I am really
scared for finals because my strong suit was more on the midterm topics.
I think during this course I learned how repetition and auditory is really my style for
learning.

CHE 37 – Chemical Reaction Engineering Page 45

REFERENCES

Fogler, S. H. (2016). Elements of Chemical Reaction Engineering (5th ed.). Pearson.

Schmidt, L. (2005). Chapter 4: Multiple Reactions in Continuous Reactors |

Engineering360. Retrieved December 13, 2022, from Globalspec.com website:
https://www.globalspec.com/reference/60678/203279/chapter-4-multiple-
reactions-in-continuous-reactors

Van Woezik, B. A. A., & Westerterp, K. R. (2002). Runaway behavior and thermally safe
operation of multiple liquid–liquid reactions in the semi-batch reactor. Chemical
Engineering and Processing: Process Intensification, 41(1), 59–77.
doi:10.1016/s0255-2701(01)00106-4

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