Hindawi

Journal of Chemistry
Volume 2022, Article ID 8448260, 20 pages
https://doi.org/10.1155/2022/8448260

Research Article
An Approach for Modeling, Simulation, and Optimization of
Catalytic Production of Methyl Ethyl Ketone

Zahra Parhizi ,1 Milad Nayebi ,1 Edris Mohammadzadeh ,2 and Reza Torfi 3

1
Chemical Engineering Department, Amirkabir University of Technology, Tehran, Iran
2
Department of Chemical Engineering, Faculty of Engineering, Kermanshah University of Technology, Kermanshah, Iran
3
School of Chemical, Petroleum and Gas Engineering, Iran University of Science & Technology, Tehran, Iran

Correspondence should be addressed to Zahra Parhizi; zariparhizi@gmail.com

Received 15 April 2022; Revised 10 September 2022; Accepted 15 September 2022; Published 13 October 2022

Academic Editor: S. Shanmuga Priya

Copyright © 2022 Zahra Parhizi et al. This is an open access article distributed under the Creative Commons Attribution License,
which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
The current exploration manifests the progress of a one-dimensional reactor for the production of methyl ethyl ketone (MEK) as a
commercial-industrial solvent with a relatively rapid evaporation rate and high solvation ability. MEK has been extensively
utilized in colorings, printing, artificial leather, and base oils. One of the methods for the production of MEK is catalytic de-
hydrogenation of 2-butyl alcohol in the temperature range of 650–750 K utilizing spherical ZnO catalyst. Considering the high
cost of fossil fuels to achieve optimal energy consumption, thermal coupling with the Fischer–Tropsch reaction was employed.
Eventually, an evolutionary genetic algorithm was adopted to optimize the reactor to maximize MEK production. MATLAB
software was utilized for the modeling and optimization. The modeling results were verified by industrial data. Moreover, they
indicated a 37 and 55.4% increase in the production rate of thermal coupling and optimal thermal coupling reactors, respectively.

1. Introduction chemical industry [1, 2]. Reactors can reduce process costs
and energy consumption. Fischer–Tropsch (FT) process is
Considering the ongoing depletion of fossil fuel resources highly exothermic and comprises a series of exothermic
and the escalation of global warming, hydrogen seems to be reactions. Thermal coupling of this reaction can reduce the
the future energy carrier. Hydrogen has been considered as cost of cooling processes and the reaction heat can be uti-
an alternative renewable carrier of energy. Regarding the lized in the endothermic reaction of MEK production. This
day-by-day increase in hydrogen demand, various methods method relies on increasing the simultaneous production of
have been developed to increase hydrogen production. energy and substances. Innovations in catalytic reactor
Catalytic modification of natural gas and other hydrocar- technology are often preferred as the starting point of this
bons is one of the major routes for hydrogen production. trend. In this regard, the thermal multipurpose reactor is a
The use of this method will result in the emission of new concept in PI. Thermal coupling of endothermic and
greenhouse gases (GHGs) as well as corrosive ones such as exothermic reactions is a branch of multipurpose reactors.
CO2 and CO. One of the approaches for the storage and In this type of reactor, an exothermic reaction is considered
transfer of hydrogen is the dehydrogenation of high-content as a heat source of an endothermic reaction. Recently, ex-
organic hydrocarbons. One of the objectives of this study is tensive investigations have been devoted to the catalytic
to simulate a two-reaction thermal coupling reactor for dehydrogenation reaction of 2-butanol and MEK produc-
simultaneous production of hydrogen and methyl ethyl tion [3–5]. The coupling of endothermic and exothermic
ketone (MEK) utilizing the concept of process intensifica- reactions has been identified as an effective method to
tion (PI). Since 1970, PI has been utilized as a new approach progress the performance of processes. In particular, the
in the design of chemical engineering processes, reactors literature is replete with excellent examples of thermally
have been regarded as the core-foundation-pillars of the coupled reactors [6–8]. Accordingly, the conventional
2 Journal of Chemistry

Table 1: Comparison of review articles.

Authors Year Subject
Keuler et al. [9] 2002 Dehydrogenation of 2-butanol in Pd-Ag membrane reactor
Lightard et al. [10] 2002 Sustainable catalyzed dehydrogenation of alcohols by hydrogen gas circulation
Liu et al [11] 2006 Investigation of synthesis technology and catalyzed hydration of butylene for MEK production
Fang et al. [12] 2009 Using a new mesoporous catalyst (Cu-Zn-Al2O3), they investigated the dehydrogenation of alcohol
Multer et al. [13] 2012 Production of MEK by a hybrid biochemical method using biomass
Dehkordi at al. Degradation of dissolved RDX, NQ, and DNAN by cathodic processes in an electrochemical flow-through
2022
[14] reactor.
Katoch et al. [15] 2021 A review on genetic algorithm: past, present, and future.
Marvast et al. [16] 2005 Fischer–Tropsch synthesis: modeling and performance study for Fe-HZSM5 bifunctional catalyst.
Ebrahimi et al. Crosstalk between ferroptosis and the epithelial-mesenchymal transition: implications for inflammation and
2022
[17] cancer therapy.

reactors in the MEK production have been replaced with the (PPh3)2. One of the advantages of using Robinson’s catalyst is
new multifunctional reactors. In pursuit of these, the current the conversion of secondary alcohol to the corresponding
study aims to integrate the MEK production and 2-butanol ketones with high selectivity in relatively short reaction times.
dehydrogenation process in a novel thermally coupled re- Moreover, the catalyst could be recovered three times without
actor concept in which the required heat for the dehydro- main loss in catalytic activity.
genation reaction is supplied by the FT reaction by gas to Another methodology for the synthesis of methyl ethyl
liquid (GTL) method as an exothermic reaction. Remark- ketone (MEK) is designed and suggested in [11]. Accord-
ably, this concept leads to a significant decrease in opera- ingly, secondary butanol (SBA) is produced from catalytic
tional costs and energy consumption due to the elimination hydration of butylene. Subsequently, MEK synthesis was
of certain equipment. It is worthy to note that the mentioned carried out by dehydrogenation of SBA. Successfully, the
coupled reactor decreases the size of the reactor. Moreover, designed and optimized methodology has also shown highly
the thermal coupling can increase the reaction rate as well as promising results with high catalyst activity, good selectivity,
the reactor equilibrium conversion. Interestingly, simulta- and long lifespan.
neous production of different products as well as preventing In [12], a series of meso-structured Cu-Zn-Al2O3 has
the formation of unwanted products can be considered as been synthesized and characterized using XRD, N2 physical
another benefit of the current reactor. Finally, an evolu- adsorption, and TPR procedures. In the next step, their
tionary genetic algorithm was used to optimize the reactor catalytic activity was investigated for dehydrogenation of 2-
for maximizing MEK production. In the second section, the butanol to methyl ethyl ketone (MEK) at atmospheric
previous works in the field of production and modeling of pressure. Interestingly, the results corroborated that the
MEK and dehydrogenation of 2-butanol are discussed. The mesoporous Cu-Zn-Al2O3 catalysts were promising in the
modeling and numerical methods are stated in the third production of MEK and disapproving for the formation of
section; while the evaluation and its results are presented in by-products than the catalysts synthesized by coprecipita-
the fourth section. tion technique.
Research in the area of biomass conversion to fuels and
chemicals has recently gained much importance in sus-
2. Literature Review taining the progress of biochemical and chemical processes.
Numerous studies have addressed the production and In [13], production of MEK by a hybrid biochemical method
modeling of MEK production as well as 2-butanol dehy- using biomass was explored. In this circumstance, 2,3-
drogenation which are summarized in Table 1. In [9], the butanediol was synthesized through the microbial fermen-
dehydrogenation of 2-butanol to methyl ethyl ketone (MEK) tation (the bacteria Klebsiella oxytoca (K.O) was used). In
was explored in a membrane reactor including Pd-Ag film the second step, using dehydration over a solid acid catalyst,
(2.2 m thickness) deposited on the inside of an α-alumina MEK was produced from the conversion of 2,3-butanediol.
tube and packed with a 14.4 wt.% Cu on SiO2 catalyst. It is worth noting that dehydration kinetics were dependent
Conducting experiments at temperatures of 190 to 240°C on the concentration of 2,3-butanediol with a slightly higher
specifies a better performance of the membrane reactor of 2- reaction order than one (1.22).
butanol conversions than the plug flow reactor. Significantly,
the 2-butanol conversion increased with an augmentation in 3. Modeling Approaches
the sweep gas flow rate, but reduced with an upsurge in the
2-butanol feed flow rate. It is worthy to note that in all the MEK is currently produced on commercial scales using a
tests performed, the selectivity for MEK production was two-stage N-butylene method involving hydration of bu-
above 96%. tylene to produce 2-butyl alcohol (SBA) followed by de-
Fatholahi et al. in [10] manifests the catalytic dehydro- hydrogenation SBA and production of MEK. Depending on
genation of alcohols into aldehydes and ketones in the the catalyst, there exist three main steps: indirect hydration
presence of transition metal catalysts like Ru(OCOCF3)2(CO) of sulfate, direct hydration of resin, and direct hydration of
Journal of Chemistry 3

Pressure
Gauge
Check Copressed
Valve air
Needle Valve

Rotameter

Catalytic Reactor

Electric fumace

Hydrogen Tank

Nitrogen Tank
Feed Tank

Water
condenser Gases to vent

Hills-McCanna Wet Test

Propartioning Pump Meter

Gas
Sampling
Liquid bottle
product
Figure 1: Diagram of the equipment for dehydrogenation of 2-butyl alcohol [18–20].

acid. This method is benefited from high MEK selectivity −10735

(about 95%), facile separation of product and dehydroge- logC � + 7.776,
T
nation of the vapor phase, high 2-butanol conversion, and
lower energy consumption. This process has low economic −6165
logKA � + 5.327, (2)
advantages relative to the dehydrogenation of 2-butanol; the T
main factor is, however, accessibility and cost of n-butane.
486
Compared to all processes, the dehydrogenation of 2-bu- logKAK � − 0.1968.
tanol has higher advantages in addition to its cost-effec- T
tiveness. Therefore, this method was selected. K in the above equations refers to the chemical equi-
librium constant which was first expressed by Kolb and
Burwell as:
3.1. Kinetics of Dehydrogenation Reaction. As mentioned
earlier, this paper addresses the dehydrogenation of 2-bu- −2790
logK � + 1.510logT + 1.865. (3)
tanol (2-butyl alcohol) for MEK production. This reaction is T
homogeneous and proceeds in the gaseous phase. Hydrogen T is in Kelvin in all the equations.
gas and MEK are the products of this catalytic reaction. The Figure 1 illustrates a schematic representation of 2-bu-
kinetics of this reaction will be discussed in the following tanol dehydrogenation for the production of MEK.
equation.
C􏼂pAi − pKi pHi /K􏼁􏼃
rA � . (1) 3.2. Dehydrogenation Reaction. Kinetics of 2-butyl alcohol
pKi 􏼂1 + KA pAi + KAK pAi /pKi 􏼁􏼃
catalyzed dehydrogenation was examined to produce MEK
In the above equation, pAi , pKi , and pHi denote the at atmospheric pressure and various temperatures
partial pressures of 2-butanol, MEK, and hydrogen on the (650–750 K) in the presence of spherical ZnO catalysts.
catalyst surface (in atm), respectively. Moreover, C, KA , and Thanks to its nature, this catalyst makes it possible to directly
KAK , respectively, represent the reaction rate constant, the evaluate the surface involved in the reaction and define the
equilibrium constant of 2-butanol adsorption, and the ratio of surface to the feed (known as S/F) instead of the
equilibrium adsorption constant of the reaction with the weight ratio of the feed (W/F) which is common in catalysis
following equations: studies. The feed composition varied from 2-butyl alcohol to
4 Journal of Chemistry

Feed Syngas

Steam
Drum

Saturated
Steam Water
Reforming

Products

Figure 2: Diagram of F-T reaction process [19].

a mixture with high MEK content. In these studies, the mass reaction mechanism on the catalyst surface. These mecha-
transfer effects were considerable and should be considered nisms are different and their development has been reviewed
as an indicator of the catalyst surface condition. Investi- elsewhere [26]. Catalytic reactions occur in the presence of
gation of the effect of feed composition on the initial reaction porous catalysts. For this purpose, reactants and products
rate showed that dehydrogenation was the controlling stage should diffuse each other. Various variables can affect the
which involved a single-site mechanism. Moreover, these diffusion into the catalyst pores. For small catalyst sizes,
results were used to determine the values of the height of the these diffusive effects will not have a drastic impact on the
reactor unit (HRU) to relate the mass rate with temperature. conversion percentage of the reactor substrate [8, 27]. For
HRU provides a simple approach for calculating the depth larger particles on the fixed-substrate reactor, diffusion into
required to reach a proper conversion percentage [21, 22]. or out of the catalyst could be significant, entering an extra
variable in the reaction mechanism. By using solid brass
metallic particles as catalysts for dehydrogenation of 2-butyl
3.3. Kinetics of Fischer–Tropsch Reaction. Compounds such alcohol, in addition to removing this possible variable, it will
as C5+, n-C4H10, i-C4H10, C2H4, C2H6, C3H8, CO2, CO, H2, be possible to directly calculate the involved area. As the area
H2O, and CH4 are involved in the FT reaction. The following involved in the reaction can be calculated, the relationship
reactions occur in the exothermic part of the thermal between the spatial rate and conversion percentage (dxA) for
coupling [23]:
the initial part of the reactor with an area of dS can be
CO + 3H2 ⟶ CH4 + H2 O, expressed by [26, 28]:
2CO + 4H2 ⟶ C2 H4 + 2H2 O, dS
dxA � rA . (5)
2CO + 5H2 ⟶ C2 H6 + 2H2 O, F

3CO + 7H2 ⟶ C3 H8 + 3H2 O, according to (1), surface-to-feed ratio (S/F), which is

(4) directly related to the spatial rate, can be defined as a variable
4CO + 9H2 ⟶ n − C4 H10 + 4H2 O, of conversion percentage and reaction rate [26]:
4CO + 9H2 ⟶ i − C4 H10 + 4H2 O, x
S dx
6.05CO + 12.23H2 ⟶ C6.05 H12.36 (C5+) + 6.05H2 O, �􏽚 . (6)
F rA
CO + HH2 O↔CO2 + H2 . 0

S/F is simpler and is used instead of W/F. For porous

During this process which involves gas to liquid con-
catalysts, W/F depends on the catalyst type, preparation
version, hydrogen and carbon dioxide are mixed in various
method, and particle size. On the other hand, S/F is more
stoichiometric coefficients to form heavier hydrocarbons
basic as it only depends on the reaction nature and is in-
[23–25]. Figure 2 schematically illustrates the reaction [19].
dependent of the S/F ratio [8, 26]. The application of the
mechanical stirrer makes it possible to reach higher con-
3.4. Effective Parameters of the Reaction. The design of the version rates and hence higher temperatures [26]. Since feed
catalytic reactor requires extensive knowledge of the rate is not effective in controlling this system, it can be
Journal of Chemistry 5

Pressure
Gauge
Check Copressed
Valve air
Needle Valve

Rotameter

Catalytic Reactor

Electric fumace

Hydrogen Tank

Nitrogen Tank
Feed Tank

Water
condenser Gases to vent

Hills-McCanna Wet Test

Propartioning Pump Meter

Gas
Sampling
Liquid bottle
product
Figure 3: Experimental setup [26].

considered a small value to reach high conversion per- 3.6.1. Mass-Energy Balance Equations. To model MEK
centages at lower temperatures. Therefore, more than one production, a one-dimensional model in the axial direction is
temperature may be employed [26]. In an agitated reactor generally used as the reaction is endothermic and the reaction
mass, the transport effects can be removed by increasing the site length is larger than the catalyst tube. Therefore, a one-
flow rate [29]. dimensional steady-state approach was utilized for the sim-
ulation. The mass-energy balance equations are as follows:

3.5. Experimental Apparatus. Figure 3 schematically rep-

resents the experimental setup of this study. This setup 3.6.2. Mass-Energy Balance Equations. Mass balance:
included a small continuous pilot encompassing a stainless zci ρB r
steel tube. The reaction feeding was supplied by an electric u � 􏽘v r . (7)
zz ε j�1 i,j j
furnace. The liquid mixture of 2-butyl alcohol and MEK was
pumped from a calibrated feed tank [29]. The input hy-
Energy balance:
drogen, nitrogen, and air were also regulated by a needle
valve. The flow intensity was measured by a rotameter. To zT 4 ρ r
assess the production rate, the reactor effluent was first uρf Cp � U T − Tc 􏼁 + B 􏽘 􏼐−Hj 􏼑rj . (8)
zz D ε j�1
passed through a condenser and then a phase separator in
which the incompressible gases can be collected on the water Boundary conditions:
and salt or passed into the hygrometer [26, 30].
Z � 0ci � ci0 ,
Z � 0T � T0 , (9)
3.6. Selecting the Proper Model to Describe the Reactor. A one-
dimensional model in the axial direction is generally used to Z � 0T � Tw .
model MEK production reaction as it is endothermic and the
The following assumptions were considered to model the
reaction site length is larger than the catalyst tube. Therefore,
rector:
a one-dimensional steady-state was utilized for the simu-
lation. Furthermore, the mass-energy equilibrium equations (i) The transport mechanism is in the axial direction
will be discussed. and in the form of plague
6 Journal of Chemistry

(ii) The pressure drop is negligible along the reactor 3.7. Auxiliary Equations. In this section, auxiliary equations
(iii) Axial, thermal, and mass scattering were neglected of the model are presented for the prediction of the physical
properties as well as heat transfer.
(iv) The process is steady and one-dimensional;
Equations of FT reaction (exothermic). 3.7.1. Heat Transfer Coefficient. The following equation can
Mass balance of the exothermic part: be employed to determine the total heat transfer between the
1 dFi r tubes and reactor shell:
− + 􏽘 v η r � 0. (10)
Ac dz j�1 i,j j j 1
Uo � . (21)
(1/hi) +(di ln(do/di)/2k) + di/doho
Energy balance of the exothermic part:
n The heat transfer between the shell and tubes can be
zT 4 neglected due to the thin tubes. The above equation can thus
uρf Cp Exo � 􏽘 ri ηi −ΔHi 􏼁 − U TEndo − TExo 􏼁. (11)
zz i D be simplified as:

Boundary condition of the exothermic part: 1

Uo . (22)
(1/hi) +(di/doho)
z � 0C � Ci0Exo T � T0Exo P � P0Exo . (12)
In which the internal heat transfer of the tubes can be
Equation of the dehydrogenation part (endothermic). determined by:
Mass balance of the endothermic part:
Nukf
1 dFi r hi � . (23)
+ 􏽘 v r � 0. dp
(13)
Ac dz j�1 i,j j
In which Kf, dP, and Nu, respectively, denote the fluid
Energy balance of the endothermic part: heat transfer coefficient, catalyst diameter, and Nusselt
n number.
zTEndo 4
uρf Cp � 􏽘 ri ηi −ΔHi 􏼁 − U TExo − TEndo 􏼁. (14) Nu + 0.015 + 0.29Red . (24)
zz i D

Boundary condition of the endothermic part: The Reynolds number can be defined as:
ρf udp
z � 0C � C0 T � T0 . (15) Red � . (25)
uf

The density can be determined by:

3.6.3. Mass and Energy Balance in the Thermal Coupling
Condition. Mass balance: Pi Mwi
ρf � 􏽘 . (26)
RT
zc ρ r i
u i � B 􏽘 vi,j rj . (16)
zz ε j�1
3.7.2. Heat Capacity. The thermal dependence of the heat
Energy balance:
capacity of the gases can be expressed by:
zT 4 ρ r 2 2
uρf Cp � U TExo − TEndo 􏼁 + B 􏽘 􏼐−Hj 􏼑rj . (17) C3/T C5/T
zz D ε j�1 CoP � C1 + C2􏼢 􏼣 + C4􏼢 􏼣. (27)
sinh(C3/T) cosh(C5/T)

3.6.4. Mass Balance in the 2-butanol Dehydrogenation. 3.7.3. Viscosity. Regarding the input feed and reactants, the
zc r temperature dependence of the viscosity can be written as:
u i � 􏽘 vi,j rj . (18)
zz j�1 C1TC2
μ� . (28)
1 +(C3/T) + 􏼐C4/T2 􏼑
Energy balance in the 2-butanol dehydrogenation:
r
zTc 4
uρf Cp � U T − Tc 􏼁 + 􏽘 􏼐−Hj 􏼑rj . (19)
zz D j�1 3.7.4. Thermal Conduction Coefficient of the Fluid. The
temperature dependence of the thermal conduction coeffi-
Boundary condition of both parts: cient can be defined by:
z � 0ci � ci0 , C1TC2
(20) k� . (29)
z � 0T � T0 . 1 +(C3/T) + 􏼐C4/T2 􏼑
Journal of Chemistry 7

3.7.5. Standard Formation Enthalpy. Standard formation predefined probability, features of two selected parent
enthalpy refers to the amount of enthalpy of a reaction in chromosomes, and forms similar children. Mutation
which one mole of the compound is formed under standard characteristic is applied to create alternate subsets for
conditions (for pure material; the pressure of 1 atm, each chromosome [32, 33]. Generally, mutation refers to
T � 25°C). the creation of a new chromosome from one and only one
For the following reaction; individual with predefined probability.
In this GA diagram, individuals are selected for inter-
aA + bB + . . . ⟶ rR + sS + . . . (30) section according to the fit function. After the crossover
process, a predetermined rate for the jump is performed to
The formation enthalpy can be defined as: avoid the local minimum. Adaptation values are calculated
Hf � 􏼐rHfR + sHfS + . . .􏼑 − 􏼐aHfA + bHfB + . . .􏼑. (31) from the newly created generation at once. Old and inap-
propriate people replace new people to ensure that the
population remains in a certain number until this reaches a
certain number of generations; this process continues in the
3.8. One-Dimensional Modeling of the Reaction. First, the GA. After getting the mandatory termination value, the de-
Peclet number (Pe) is described to clarify the reason for sired chromosome is considered in the solution [32]. This
the one-dimensional modeling. Pe is a dimensionless method can be very effective if the parameters are selected
number used in studying the transport phenomena. This correctly. Figure 4 shows the process of solution using the
number can be defined as the ratio of convective genetic algorithm. As mentioned above, for optimization with
transport flux to diffusive transport flux with the fol- a genetic algorithm, 3 main parameters in the problem must
lowing form: be determined by the user: the number of the initial pop-
ulation, mutations, and generation production which were,
convective transport flux respectively, 40, 60, and 40%, in this research. In this paper,
Pe � ,
diffusive transport flux the sum of Fischer–Tropsch process products, output hy-
drogen, and their efficiency was considered as objective
ρUDp µ UDp functions. The objective function can be defined as follows:
Pe(Mass) � Re ∗ Sc � ∗ � , (32)
µ ρDAB DAB 9
productsi 2 productsj 9 2
OF � 􏽘 +􏽘 +􏽘 yields+ 􏽘 yields. (33)
ρUDp µCp ρUCp Dp i�1
F1 j�1
F2 i�1 j�1
Pe(Heat) � Re ∗ Pr � ∗ � .
µ k k
i and j show the number of components in the exo-
As Pe � 10 for the fixed-substrate reactors and Pe of this thermic and endothermic parts, respectively.
modeling varied from 93–124.5, one-dimensional modeling Eight operational variables of the decision making for
is a proper choice for this design. the optimization problem are:
(1) Input temperature of the exothermic part (T0, Exo)
(2) 2-molar flow rate of the exothermic part ((F0, Exo)
3.9. Optimization of Thermal Coupling Reactor for the Pro-
(3) Input temperature of the endothermic part (T0, Endo)
duction of MEK. In this section, the genetic algorithm is
used as a powerful tool to optimize the thermal coupling (4) Input molar flow rate of the endothermic part (F0,
reactor. A genetic algorithm is a random search algo- Endo)
rithm inspired by the nature [31, 32]. A GA tries to (5) Reactor length (L)
discover the most appropriate solution to a problem. The (6) Number of reactor tubes (n)
GA technique has repeated the natural survival for the
best generation to form feature subsets (chromosomes) (7) The volume of the catalyst in the endothermic part of
with the best performance in producing new feature the reactor (V)
chromosomes. As the population progresses from one (8) The input pressure of the endothermic part of the
generation to another, inappropriate solutions disap- reactor (P)
pear, and appropriate ones are used. Each individual The range of these decision-making variables will be
creates a chromosome in this method, and its colony is determined after sensitivity analyses. The following condi-
called a population. The fit function is applied to provide tion is applied to ensure that the CO conversion rate is
new solutions and used as operators such as duplication higher than the ordinary reactors.
and mutation. To improve the optimized global network
parameters, the GA uses three basic operators: selection, Conversion ≥ 60%. (34)
crossover, and mutation. Selection compares chromo- The general form of the target function is presented
somes in the population and chooses them to take part in below. The problem is thus optimized using a genetic
the reproduction process. Selection also occurs with a algorithm.
given probability on the basis of the fitness function.
Moreover, the recombination or crossover is carried out OF � −F + 1015 GG � max{0, (0.6 − conversion)}. (35)
after finishing the selection process. It combines with
8 Journal of Chemistry

Start

Initial population with random chromosomes

Calculate the chances of survival of each creature

Generation of the next generation by the solution of genetic combination,

taking into account the chance of survival of each organism

Genetic orientation with a certain probability

Substitution of the new generation instead of the previous generation

No
Achieve the desired state

End

Figure 4: Solution steps in the genetic algorithm.

Table 2: Comparison of the experimental data with simulation results [36].

Parameters Experimental data Simulation results Relative error
CO conversion 0.7794 0.754 3.25
H2 conversion 0.9283 0.98 5.56
Output products (gmol/h) 19.96 18.74 6.1
Reactor output temperature (°C) 562 566 0.712

4. Evaluation of the Model interface (GUI) to receive the information and display the re-
sults. The MATLAB toolbox for dealing with chemical reactor
This section analyses the results of these equations in different engineering problems is as follows:
modes, which include mass and energy balance equations, as
well as their thermal coupling with an endothermic reaction and Simulation of ideal reactors (PFR, CSTR, and Batch
the optimization of the thermal coupling to produce products reactors) even with bypass or recycling side streams
using the reaction heat. The governing equations are a set of Simulating the connection of these reactors in series or
ordinary differential equations including mass and energy parallel
equations. This set of equations must be coupled with the Optimizing the design of reactors
nonlinear algebraic equations of the kinetic, kinetics, and Conversion versus temperature diagrams for reversible
auxiliary equations. The finite-difference numerical method was exothermic reactions.
applied to convert ordinary differential equations to nonlinear
algebraic ones. To achieve this, the reactor length was divided
into 100 separate sections and these equations were simulta- 4.1. Validation of the Model. The model was validated by
neously solved for the reactor length by MATLAB software comparing the simulation results with experimental data for
[34, 35]. The ReactorApp toolbox is structured as a set of the typical steady-state MEK production reactor with ac-
MATLAB functions and classes, used by a graphical user ceptable validity. The results are presented in Table 2.
Journal of Chemistry 9

4.2. Sensitivity Analysis. In this section, the influence of the

0.45
operational conditions and design parameters in the aligned 0.5 0.4
flow regime was assessed on the yield of MEK production

Alcohol conversion
0.4 0.35
and 2-butyl alcohol conversion.
0.3 0.3
Figure 5 assesses the changes in the conversion per-
0.2 0.25
centage of 2-butyl alcohol concerning the inlet temperature
0.2
of the endothermic part. As the inlet temperature of the 0.1
0.15
endothermic section decreased, the conversion percentage 0
15 0.1
declined sharply. Although this temperature reduction is Len 10
650
0.05
gt h 600 K)
economically and operationally beneficial, the highest of r
e ac t
5
550 ic side (
or ( 0 500 dot herm 0
possible temperature should be adopted to avoid a low al- m)
reatu
re of
en
temp
cohol conversion rate. Inlet
Figure 6 depicts the changes in hydrogen conversion Figure 5: Effect of temperature on the endothermic side of the
along the reactor length in terms of the exothermic part reactor on conversion percentage of 2-butyl alcohol and MEK yield.
temperature. As seen, a decline in the temperature of this
section from 650 to 500 K decreased the deriving force
between these two sections (endothermic and exothermic)
prohibiting the reaction onset in the exothermic (FT) part. 0.9
Thus, the highest possible temperature should be selected in 0.8
1
this section such that a rise in the driving force initiates the
0.7
reaction in the exothermic part, elevating the temperature. 0.8
This temperature elevation is in favor of production and can Hydrogen conversion 0.6
0.6
enhance hydrogen generation.
0.5
Figure 7 illustrates the variations in the conversion 0.4
percentage f alcohol according to the molar flow rate on the 0.4
0.2
exothermic part of the reactor. As expected, this volume of 0.3
catalyst was not sufficient and declined the conversion due to 0
12 0.2
the fixed amount of catalyst (200 mg) and flow rate increase. 10
650
8
In this modeling, the molar flow rate was set at an optimal Len
gth 6 600
0.1
of r e (K)
point of 1 mol/g to stabilize the conversion percentage at eac 4 ic sid
tor 550 herm
(m 2
of endot 0
30–35%. ) 0 re
500 reatu
temp
Inlet
Figure 8 shows the influence of molar flow rate on the
exothermic part of the reactor on the conversion percentage Figure 6: Effect of temperature on the exothermic side of the
of alcohol. As the heat generated in the exothermic part will reactor on conversion percentage of 2-butyl alcohol and MEK yield.
be transported to the endothermic part, the variables should
be set in such a way that the temperature on the exothermic
side does not drop and decline the conversion percentage.
As seen, a rise in the molar flow rate of the exothermic part
0.35
(in constant catalyst volume) declined the conversion
percentage, reducing the temperature or the produced heat, 0.4 0.3
this will also decrement the heat traveling from the exo- 0.35

thermic wall to the endothermic part. The alcohol con- 0.3 0.25
Alcohol conversion

0.25
version rate will also be decremented (endothermic part). 0.2
0.2
Therefore, the input molar flow rate was considered as 0.15
0.236 mol/s which led to a conversion rate of 30% which is 0.1 0.15

industrially acceptable. 0.05

0.1
Figure 9 illustrates the changes in CO conversion rate as a 0
12
function of the molar flow rate of the endothermic part. The 10
8 2 0.05
)
lower the molar flow rate in this section, the lower the cooling Len
gth 6 1.5 ide (mol/s
s
of r
eact 4 othermic 0
function. As the amount of heat in this section is enough, a or (
m)
2 1
rate o
fend
0 0.5 lar flow
rise in the molar flow rate from 0.5 to 2 mol/s caused no Inlet
mo

significant changes in the conversion rate. It can be said that

Figure 7: Effect of molar flow rate on the exothermic side of the
the CO conversion rate had no significant dependence on the reactor on conversion percentage of 2-butyl alcohol and MEK yield.
input molar flow rate of the endothermic part. Therefore, the
molar flow rate of this section was set to 1 mol/s.
Figure 10 presents the variations in the CO conversion catalyst, declined the conversion percentage. As the maxi-
percentage as a function of the input molar flow rate of the mum CO conversion rate is 72% in industrial applications,
exothermic part. As expected, a rise in the molar flow rate of in this modeling, the amount of 0.236 was chosen to provide
the exothermic part, as well as an insufficient amount of both a high conversion rate and production yield.
10 Journal of Chemistry

0.8
0.3
0.35 0.7
0.3 0.25
0.8 0.6
Alcohol conversion

0.25
0.7
0.2 0.2 0.6 0.5

CO conversion
0.15 0.5
0.15 0.4 0.4
0.1
0.3
0.05
0.2 0.3
0.1
0 0.1
12 0 0.2
10 0.4 0.05 12
Len 8 0.35 10
gth
of r
6
e (m ol/s) 0.4 0.1
eac 4 0.3 sid Len 8
tor 0.25 hermic 0 gt h 6 0.35 s)
(m 2
f exot
of r 0.3 (mol/
) 0 0.2 rate o eac 4 side
0
olar flow tor 2 00.25
25 ot hermic
Inlet
m (m f ex
) 0 0.2
w rate o
r flo
mola
Figure 8: Effect of molar flow rate on the exothermic part of the Inlet

reactor on conversion percentage of 2-butyl alcohol and MEK yield. Figure 10: Effect of molar flow rate in the exothermic part on the
CO conversion rate and MEK yield.

0.7
In the above equations, subscripts 1 and 2 denote
exothermic and endothermic parts, respectively. Table 3 lists
0.6
the optimal values of the parameters after optimization with
0.8
a genetic algorithm.
0.7
0.5
0.6
4.4. Aligned Flow Regime Results for Three Modes of CFTR,
CO conversion

0.5
0.4
0.4 TCFTR, and OTCFTR. In this section, the results are sep-
0.3 arately discussed for aligned flow in three modes of con-
0.3
0.2 ventional FT reaction (CFTR), thermally coupled FT
0.1 reaction (TCFTR), and optimized thermally coupled FT
0.2
0 reaction (OTCFTR).
12
10
Len 2 0.1
8
gth
of r
e ac
6 1.5
(mol/s) 4.4.1. Variations in the Molar Flow Rate of the Materials
tor 4 side
(m
) 2 1 othe
rmic 0 along the Reactor Length. Figures 11–15 compare the molar
e of end
0 0.5
olar flow
ra t behavior of various materials in the exothermic part of the
m
Inlet reactor in three modes of CFR, TCFTR, and OTCFTR.
Figure 9: Effect of input molar flow rate at the endothermic part on Regarding the temperature sensitivity of the reaction, the
conversion percentage of CO and MEK yield. production rate of the reactor rose by the temperature el-
evation. Despite some differences in the molar profile of
various materials, this difference is due to better temperature
control of TCFT and OTCFTR modes, the better results,
4.3. Optimization Parameters. In this section, the optimi- were, however, obtained at the end of the reactor.
zation range of the operational conditions is first selected. In recent years, hydrogen has been considered a clean
Then, using a genetic algorithm, these values will be ob- fuel due to global warming as well as rising fossil fuel prices.
tained. The optimization range of the operational conditions As shown in Figure 10, a considerable amount of hydrogen
were selected as follows: was produced by this process (above 5 mol/s) which can be
6L18(m),
used as a clean fuel. In general, after coupling and opti-
mization, the amount of hydrogen was increased by
1n20, 0.022 mol/s. In the OTCFR mode compared to the TCFR
mode, the molar flow rate as the feed of the exothermic part
mol was increased by 0.014 mol/s.
0.201F1 0.335􏼠 􏼡,
s Carbon dioxide is a toxic gas. It is, however, an im-
(36) portant precursor in FT reaction for being converted into
520T1 610(K),
heavier organic products. According to Figure 11, the same
mol explanation for the decline in the input molar flow rate at the
0.2F2 1.9􏼠 􏼡, exothermic part for hydrogen holds for the CO.
s
The exothermic part is associated with the dehydroge-
580T2 720(K). nation reaction in which hydrogen is one of the main
products. A comparison of the hydrogen production of the
Journal of Chemistry 11

Table 3: Genetic algorithm optimization parameters.

Parameter TCFTR OTCFTR
Reactor length 12 11.86
Number of the reactor tube 1 5
Input temperature of the exothermic part of the reactor 569 569.45
Input molar flow rate of the exothermic part of the reactor 0.268 0.3614
Input molar flow rate of the endothermic part of the reactor 620 625.84
Input molar flow rate of the exothermic part of the reactor 1 1.1514

0.18

0.16

0.14
Molar flow rate (mol/s)

0.12

0.1

0.08

0.06

0.04

0.02

0
0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1
Reactor Lenght (Dimensionless)

Hydrogen CFTR
Hydrogen TCFTR
Hydrogen OTCFTR
Figure 11: Hydrogen molar flow rate along the reactor length in CFTR, TCFTR, and OTCFTR.

0.2

0.18

0.16

0.14
Molar Flow Rate

0.12

0.1

0.08

0.06

0.04

0.02

0
0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1
Reactor Lenght (Dimensionless)

CO CFTR
CO TCFTR
CO OTCFTR
Figure 12: CO molar flow rate along the reactor length in CFTR, TCFTR, and OTCFTR modes.
12 Journal of Chemistry

0.5

0.45

0.4
Molar flow rate (mol/s)
0.35

0.3

0.25

0.2

0.15

0.1

0.05

0
0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1
Reactor Lenght (Dimensionless)

Hydrogen TCFTR
Hydrogen OTCFTR
Figure 13: Comparison of the molar flow rate at the exothermic part for TCFTR and OTCFTR.

1.3

1.2

1.1
Molar flow rate (mol/s)

0.9

0.8

0.7

0.6
0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1
Reactor Lenght (Dimensionless)

Alcohol TCFTR
Alcohol OTCFTR
Figure 14: Comparison of the molar flow rate of 2-butyl alcohol in the exothermic part along the reactor length for TCFTR and OTCFTR.

coupled and optimized coupled process indicated a rise in after coupling as well as the optimization. Noteworthy, the
hydrogen production after optimization. conversion percentage of methyl ethyl ketone was enhanced
2-butyl alcohol is highly used in various industries. to 35% by optimizing the temperature and consuming less
Dehydrogenation of this material and production of MEK energy to perform this exothermic reaction. Figures 16–22
were studied in this paper. Using fewer amounts of this show the changes in molar flow rates of the products of the
material at a lower price, the same conversion percentage exothermic reaction (Fischer–Tropsch products).
was achieved for dehydrogenation products which are of As seen, this material was produced in little amounts
crucial significance. before the coupling process. After coupling and optimiza-
Methyl ethyl ketone is one of the most important and tion, its amount exhibited a considerable increase. It is
widely used chemicals that is used as a solvent in various noteworthy that this increase in production was achieved
industries. This article tried to achieve a cost-effective way by with less raw material and energy use.
optimizing the production of this material. This diagram Ethane is a colorless hydrocarbon and one of the de-
shows a rise in the production of this valuable substance rivatives of natural gas. The refinery of this gas will result in
Journal of Chemistry 13

0.5

0.45

0.4
Molar flow rate (mol/s)
0.35

0.3

0.25

0.2

0.15

0.1

0.05

0
0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1
Reactor Lenght (Dimensionless)
MEK TCFTR
MEK OTCFTR
Figure 15: Comparison of the molar flow rate of MEK in the endothermic part of the reactor for TCFTR and OTCFTR.

×10-3
1.8

1.6

1.4
Molar flow rate (mol/s)

1.2

0.8

0.6

0.4

0.2

0
0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1
Reactor Lenght (Dimensionless)

C2H4 CFTR
C2H4 TCFTR
C2H4 OTCFTR
Figure 16: Comparison of the molar flow rate of ethylene in the exothermic part of the reaction for CFTR, TCFTR, and OTCFTR.

ethylene. Ethylene can be used as a fuel after compounding Optimization of this process also considerably enhanced the
with methane. Ethane is also one of the products of FT production of this material.
reaction. As seen, the production of this material was The above figure shows the changes in the CO during FT
drastically increased after coupling and optimization as well reaction after coupling and optimization. The production of
as temperature regulation. this material showed an apparent increase during these
Propane is a three-carbon alkane and is generally a processes.
colorless and odorless gas. It is often compressively liquified As suggested by the three above figures, the production
for the ease of transportation. This gas is one of the products of all three mentioned materials increased by coupling and
of oil wells. It can also be produced in this reaction. As seen, optimization. The above figures, respectively, illustrate the
MEK production was raised after coupling this exothermic changes in the production of gasoline, isobutene, and
reaction with the endothermic reaction of MEK production. normal butane.
14 Journal of Chemistry

×10-3
6

5
Molar flow rate (mol/s)

0
0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1
Reactor Lenght (Dimensionless)

C2H6 CFTR
C2H6 TCFTR
C2H6 OTCFTR
Figure 17: Comparison of the molar flow rate of ethane in the exothermic part of the reactor for CFTR, TCFTR, and OTCFTR.

×10-3
4

3.5

3
Molar flow rate (mol/s)

2.5

1.5

0.5

0
0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1
Reactor Lenght (Dimensionless)

C3H8 CFTR
C3H8 TCFTR
C3H8 OTCFTR
Figure 18: Comparison of the molar flow rate of propane in the exothermic part of the reactor for CFTR, TCFTR, and OTCFTR modes.

4.4.2. Temperature Profile along the Reactor Length. increment in the number of products. The heat sink in-
Figure 23 compares the temperature profile of the reactor in creases. In both OTCFTR and TCFTR modes, the tem-
the endotherm section in TCFTR and OTCFTR modes. perature declined at the end of the reactor to reach an
Regarding the endothermic nature of the reaction, there is a equilibrium temperature. Heat is also transferred from the
temperature increase at the beginning of the reactor. By exothermic side resulting in a lower percentage of hydrogen
consumption of raw materials, heat exchange, and the conversion (Figure24).
amount of heat transferred by the exothermic reaction, the Figure 25 compares the temperature profiles of the
temperature profile showed a linear drop, followed by an exothermic part of the reactor for different modes. Normally,
Journal of Chemistry 15

0.045

0.04

Molar flow rate (mol/s) 0.035

0.03

0.025

0.02

0.015

0.01

0.005

0
0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1
Reactor Lenght (Dimensionless)

CO2 CFTR
CO2 TCFTR
CO2 OTCFTR
Figure 19: Comparison of the molar flow rate of CO in the exothermic part of the reactor for CFTR, TCFTR, and OTCFTR modes.

×10-3
2

1.8

1.6
Molar flow rate (mol/s)

1.4

1.2

0.8

0.6

0.4

0.2

0
0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1
Reactor Lenght (Dimensionless)

C5+ CFTR
C5+ TCFTR
C5+ OTCFTR
Figure 20: Comparison of the molar flow rate of gasoline in the exothermic part of the reactor for CFTR, TCFTR, and OTCFTR modes.

a constant temperature coolant is used to cool the reactor, alcohol due to the optimization. A slight increase was ob-
which also imposes some costs on the process. In this paper, served in output temperature compared to the TCFTR mode,
cooling costs were fully removed by an endothermic reaction, which is acceptable.
and better temperature control was achieved in the reactor.
Also, the temperature profile in the reactor significantly
decreased along the reactor length. Another advantage of 4.4.3. Analysis of Conversion Percentage of Raw Materials
better control of the reactor temperature is the delayed along the Reactor Length. In this section, the conversion
deactivation of the catalysts. OTCFTR mode increased the percentage of hydrogen and carbon monoxide is analyzed
MEK production and the conversion percentage of 2-butyl along the reactor length in different modes (Figures 24 and
16 Journal of Chemistry

×10-4
6

Molar flow rate (mol/s) 5

0
0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1
Reactor Lenght (Dimensionless)

iC4H10 CFTR
iC4H10 TCFTR
iC4H10 OTCFTR
Figure 21: Comparison of the molar flow rate of isobutene in the exothermic part of the reactor for CFTR, TCFTR, and TCFTR modes.

×10-4
8

6
Molar flow rate (mol/s)

0
0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1
Reactor Lenght (Dimensionless)

nC4H10 CFTR
nC4H10 TCFTR
nC4H10 OTCFTR
Figure 22: Comparison of the molar flow rate of normal butane in the exothermic part of the reactor for CFTR, TCFTR, and OTCFTR
modes.

26). Compared to CFTR, TCFTR, and OTCFTR in addition As can be seen, by consuming lower amounts of material
to higher MEK production led to a decrease in the con- due to the smaller conversion percentage of hydrogen,
version percentage of hydrogen. By consuming lower higher product yields were achieved.
amounts of raw materials (reactants), this method reduced In this paper, by minimizing and maximizing various
the cost of raw material supply and consequently declined parameters, it was tried to reduce operating costs, con-
the separation costs of the process. sumption of raw materials, and separation costs while
Journal of Chemistry 17

650

640

630
Temperature (K)

620

610

600

590
0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1
Reactor Lenght (Dimensionless)

Endothermic side TCFTR

Endothermic side OTCFTR
Figure 23: Comparison of the temperature profiles in TCFTR and OTCFTR modes in the endothermic part of the reactor.

0.9

0.8

0.7

0.6
Conversion

0.5

0.4

0.3

0.2

0.1

0
0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1
Reactor Lenght (Dimensionless)

Hydrogen CFTR
Hydrogen TCFTR
Hydrogen OTCFTR
Figure 24: Conversion percentage of hydrogen in various modes along the reactor length.
18 Journal of Chemistry

700

680

660
Temperature (K)

640

620

600

580

560
0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1
Reactor Lenght (Dimensionless)

CFTR
Exothermic side TCFTR
Exothermic side OTCFTR
Figure 25: Comparison of temperature profiles in different states of the exothermic section along the reactor length.

0.8

0.7

0.6

0.5
Conversion

0.4

0.3

0.2

0.1

0
0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1
Reactor Lenght (Dimensionless)

CO CFTR
CO TCFTR
CO OTCFTR
Figure 26: Conversion percentage of carbon monoxide in various modes along the reactor length.

enhancing the efficiency of MEK production; and improving (GTL) method as an exothermic reaction utilizing spherical
this process in the industry. ZnO catalyst. In this paper, by minimizing and maximizing
various parameters, we propose techniques to reduce op-
5. Conclusion erating costs, consumption of raw materials, and separation
costs while enhancing the efficiency of MEK production, and
In this work, we presented a novel multifunctional reactor to improving this process in the industry. We employed an
progress catalytic dehydrogenation reaction of 2-butanol evolutionary genetic algorithm to optimize the reactor for
and MEK production. Accordingly, the heat required for the operating conditions of the reaction while maintaining
thermally coupled reactor and also dehydrogenation of 2- the efficiency and conversion percentage. MATLAB software
butanol is supplied by the FT reaction through gas to liquid was also utilized for modeling and optimization. It is worthy
Journal of Chemistry 19

to note that the results are separately discussed for aligned [8] J. J. Perona and T.. George, “Reaction kinetic studies: catalytic
flow in three modes of conventional FT reaction (CFTR), dehydrogenation of sec-butyl alcohol to methyl ethyl ketone,”
thermally coupled FT reaction (TCFTR), and optimized AIChE Journal, vol. 2, pp. 230–235, 1957.
thermally coupled FT reaction (OTCFTR). We found out [9] M. Shakeri, D. Iranshahi, and A. Naderifar, “Optimization of a
that after coupling and optimization, the amount of hy- novel multifunctional reactor containing m-xylene hydro-
dealkylation and naphtha reforming,” International Journal of
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Hydrogen Energy, vol. 44, pp. 21882–21895, 2019.
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of the exothermic part was increased by 0.014 mol/s. No- investigation of mixed convection of nanofluid flow in oblique
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Data Availability 2020.
[12] J. N. Keuler and L.. Leon, “The dehydrogenation of 2-butanol
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the results of this research are related to a private company.
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[13] A. Nemati Kharat, F. Rajabi Kouchi, and B. Tamaddoni
Conflicts of Interest Jahromi, “Markovnikov hydroformylation catalyzed by
ROPAC in the presence of phosphine and phosphine oxide
The authors declare that they have no conflicts of interest. ligands,” Journal of Coordination Chemistry, vol. 69, no. 1,
pp. 12–19, 2016.
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