PLOS ONE
RESEARCH ARTICLE
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Citation: Pishnamazi M, Taghvaie Nakhjiri A,
Rezakazemi M, Marjani A, Shirazian S (2020)
Mechanistic modeling and numerical simulation of
axial flow catalytic reactor for naphtha reforming
unit. PLoS ONE 15(11): e0242343. https://doi.org/
10.1371/journal.pone.0242343
Editor: Dai-Viet N. Vo, Universiti Malaysia Pahang,
MALAYSIA
Received: August 3, 2020
Accepted: November 1, 2020
Published: November 20, 2020
Copyright: © 2020 Pishnamazi et al. This is an
open access article distributed under the terms of
the Creative Commons Attribution License, which
permits unrestricted use, distribution, and
reproduction in any medium, provided the original
author and source are credited.
Data Availability Statement: All relevant data are
within the manuscript.
Funding: S. Shirazian gratefully acknowledges the
supports by the Government of the Russian
Federation (Act 211, contract 02.A03.21.0011) and
the Ministry of Science and Higher Education of the
Russian Federation (grant FENU-2020-0019).
Competing interests: The authors have declared
that no competing interests exist.
PLOS ONE | https://doi.org/10.1371/journal.pone.0242343 November 20, 2020
Mechanistic modeling and numerical
simulation of axial flow catalytic reactor for
naphtha reforming unit
Mahboubeh Pishnamazi1,2, Ali Taghvaie Nakhjiri ID3, Mashallah Rezakazemi4,
Azam Marjani5,6*, Saeed Shirazian7
1 Institute of Research and Development, Duy Tan University, Da Nang, Vietnam, 2 The Faculty of
Pharmacy, Duy Tan University, Da Nang, Vietnam, 3 Department of Petroleum and Chemical Engineering,
Science and Research Branch, Islamic Azad University, Tehran, Iran, 4 Faculty of Chemical and Materials
Engineering, Shahrood University of Technology, Shahrood, Iran, 5 Department for Management of Science
and Technology Development, Ton Duc Thang University, Ho Chi Minh City, Vietnam, 6 Faculty of Applied
Sciences, Ton Duc Thang University, Ho Chi Minh City, Vietnam, 7 Laboratory of Computational Modeling of
Drugs, South Ural State University, Chelyabinsk, Russia
* azam.marjani@tdtu.edu.vn
Abstract
Naphtha catalytic reforming (NCR) process has been of tremendous attention all over the
world owing to the significant requirement for high-quality gasoline. Industrialized naphtha
reforming unit at oil refineries applies a series of fixed bed reactors (FBRs) to improve the
quality of the low-octane hydrocarbons and convert them to more valuable products. The
prominent purpose of this research is to understand the catalytic reactor of naphtha reform-
ing unit. For this aim, an appropriate mechanistic modeling and its related CFD-based
computational simulation is presented to predict the behavior of the system when the reac-
tors are of the axial flow type. Also, the triangular meshing technique (TMT) is performed in
this paper due to its brilliant ability to analyze the results of model’s predictions along with
improving the computational accuracy. Additionally, mesh independence analysis is done to
find the optimum number of meshes needed for reaching the results convergence. More-
over, suitable kinetic and thermodynamic equations are derived based on Smith model to
describe the NCR process. The results proved that the proceeding of NCR process inside
the reactor significantly increased the concentration amount of aromatic materials, lighter
ends and hydrogen, while deteriorated the concentration amount of naphthene and paraffin.
Moreover, the pressure drop along the reactor length was achieved very low, which can be
considered as one of the momentous advantages of NCR process.
1. Introduction
It is known that naphtha is one of the most important intermediate products of crude oil refin-
ing industry. This product is extensively applied as feed in petroleum refining units such as
steam cracking, catalytic reforming, and isomerization [1]. Naphtha consists of hydrocarbons
containing 5 to 12 carbon atoms with boiling points ranging from 30 to 200˚C. It means that if
the crude oil is heated in the temperature range of 30 to 200˚C and the boiled part is separated,
1 / 14
PLOS ONE Mechanistic modeling and numerical simulation of catalytic reactor

naphtha would be obtained. Usually, 15 to 30% of crude oil boils at this temperature, so the
same amount of crude oil can be converted directly to naphtha [2, 3].
The catalytic reforming process of naphtha has been developed rapidly over the past four
decades and has become one of the most advanced units in the refining industry. The promi-
nent aim of this process is to convert low octane hydrocarbons to high octane reforming prod-
ucts for application as efficient fuel. Hydrogen and other light gases (i.e. propane and butane)
are considered as the byproducts of the aforementioned process [1, 4]. For optimal results of
the catalytic reforming process, catalyst, computational fluid dynamics (CFD), and process
technology should be taken into account and combined [5]. Process engineers and catalyst
manufacturers are trying to present different ways to improve process efficiency and catalyst
selectivity toward increased production of aromatics and high-octane reforming products [6].
The reforming feed is composed of various paraffinic, naphthenic, aromatic, and rarely ole-
finic hydrocarbons containing 5 to 10 carbons. There are two types of feed for the naphtha cat-
alytic reforming (NCR) unit [1, 7]:
1. Naphthenic feed that has a high total amount of naphthene and aromatic compounds.
2. Paraffinic feed with a higher percentage of paraffinic compounds.
The naphthenic feed can produce a product with a higher octane number in milder condi-
tions in terms of temperature and operating pressure because it has a high percentage of
naphthenic compounds and the conversion of naphthene to aromatic compounds (com-
pounds with high octane, which is the main factor in raising octane number of gasoline) is
done very quickly and does not require harsh operating conditions [1, 7].
CFD is appropriately perceived as a trustworthy procedure to model the refining processes
such as NCR and analyzing their corresponding momentum and mass transport equations [8,
9]. In this paper, COMSOL is applied as the governing software to provide a computational
simulation for the radial flow catalytic reactor of the naphtha reforming unit. The existence of
outstanding abilities such as accuracy, simplicity of application, and robustness has persuaded
the investigators to apply this technique compared to other commercial software [10–13].
Mostafazadeh et al. theoretically investigated the efficiency, optimum operating conditions,
and increment of the aromatic production in a Pd–Ad membrane reactor for the NCR process.
They found that the hydrogen permeation through the membrane eventuated in changing the
reaction direction towards the product side based on the thermodynamic equilibrium [14].
Hu et al. proposed molecular modeling and process optimization for the NCR unit. They per-
ceived that increment in temperature would be able to improve the Research Octane Number
(RON) for the gasoline and enhanced benzene and aromatics. While increasing the tempera-
ture negatively affected the recovery ratio of stabilizing gasoline, which generally deteriorated
the profit [15].
This work aimed to propose a mathematical modeling and its related CFD-based computa-
tional simulation to prognosticate the behavior of the NCR’s reactors when they are of the
axial flow type. To do this, COMSOL software is applied due to its capabilities (i.e. ease of use
and accuracy) to analyze and solve mass and momentum transport equations. Moreover, the
study on the concentration variations of desired components such as naphthene, aromatic
materials, hydrogen, lighter ends, and paraffin along the length of the NCR reactor and the
change of temperature and pressure inside the reactor is another objective of this study.

2. Model development
Experiments have shown that naphtha is composed of more than three hundred different com-
pounds with different physico-chemical properties. These compounds are mainly composed

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PLOS ONE Mechanistic modeling and numerical simulation of catalytic reactor

of naphthenes, paraffins and aromatics, which undergo various reactions. Numerous kinetic
models have been proposed to illustrate the main compounds and reactions involved in the
NCR reaction. One of the simplest and at the same time, efficient models is the Smith model.
The naphtha feed is significantly complex including numerous components that each of them
undergoes different reactions. The development of an appropriate model propounding all the
components/reactions is believed to be complex. Therefore a suitable lumping of the compo-
nents using carbon number based on similar properties and kinetic behavior might be more
efficient. Smith worked on developing a model pondering naphtha as naphthenes, paraffins,
and aromatics lump with average carbon number properties. In this model, the reactions in
NCR process are divided into four main reactions, which are as follows [6]:
1. Dehydrogenation of naphthenes to aromatics:

NðCn H2n Þ Ð AðCn H2n 6 Þ þ 3H2 ð1Þ

2. Dihydrocyclization of paraffins to naphthenes:

NðCn H2n Þ þ H2 Ð PðCn H2nþ2 Þ ð2Þ

3. Hydrocracking of naphthenes:

n
N ðCn H2n Þ þ H2 Ð Lighter endsðC1 C5 Þ ð3Þ
3

4. Hydrocracking of paraffins:

� n 3
P Cn H2nþ2 þ H2 Ð Lighter endsðC1 C5 Þ ð4Þ
3

The reaction rates of the above-mentioned equations can be expressed by applying the fol-
lowing equations [6]:
� �
kf 1 �
r1 ¼ ke1 pn pa p3h ð5Þ
Ke1

� �
kf 2 � �
r2 ¼ ke2 pn ph pp ð6Þ
Ke2

� �
kf 3
r3 ¼ p ð7Þ
pt n

� �
kf 4
r4 ¼ p ð8Þ
pt p

where kfi, Kei, and pi denote the reaction rate constants, equilibrium constants, and partial
pressure of components i (i.e., aromatics, naphthenes, paraffins and hydrogen), respectively.
The rate constants required to calculate the equilibrium constants are presented in Table 1

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PLOS ONE Mechanistic modeling and numerical simulation of catalytic reactor

Table 1. Heat of reactions and rate constants for NCR process [16].
�
k ¼ A exp B 1:8T E ΔH298K E B A
kf1 71038.06 30630 21.4 9.87
kf2 -36953.33 51670 32.54 9.87
kf3 -51939.31 57211 39.54 1
kf4 -56597.54 57211 39.45 1
Ke1 -- 50580 54 1040
Ke2 -- 9150 -9.43 9.87
https://doi.org/10.1371/journal.pone.0242343.t001

where Ei and ΔH298K are expressed as the activation energies and standard heat of reaction,
respectively [16].
Mathematical modeling of these catalytic reactors has been developed by deriving mass and
energy balance equations and considering the following assumptions:
1. Steady-state condition is considered to develop the mechanistic model;
2. The developed model is homogeneous;
3. The ideal gases law is applied for the compounds present in the process (due to low pressure
and high temperature)
Derivation of the mass balance and combining the kinetic and thermodynamic equations
eventuates in the achievement of the concentration distribution equations of naphthenes, aro-
matics, paraffins and hydrogen in different radial positions of catalytic reactor. From the
enthalpy balance and the combination of the same kinetic and thermodynamic equations, the
equation of temperature distribution in the reactor is obtained. The equations related to the
mass balance of all the chemical components involved in the reaction for the porous catalytic
reactor are as follows [17–22]:
ur:Ci ¼ r:ðDi r:Ci Þ þ ri ð9Þ

Ni ¼ Di r:Ci þ urCi ð10Þ

where Ni, Ci, ri and Di are denoted as the flux, concentration, reaction rate, and diffusion coef-
ficients of components i (aromatics, naphthenes, paraffins, hydrogen and lighter ends)
involved in the reaction of NCR process. The reaction rate for naphthenes, aromatics, paraf-
fins, and hydrogen participating in the reaction is as follows [18, 23]:
rA ¼ rb :r1 ð11Þ

rN ¼ rb :ð r1 r2 r3 Þ ð12Þ

rP ¼ rb :ðr2 r4 Þ ð13Þ

� �
n 3 n
rH ¼ rb : 3r1 r2 r4 r ð14Þ
3 3 3

� �
n 3 n
rL ¼ rb : r4 þ r3 ð15Þ
3 3

where ρb is expressed as the reactor bulk density. The equations related to the fluid energy

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PLOS ONE Mechanistic modeling and numerical simulation of catalytic reactor

balance for the porous catalytic porous reactor are as follows [24–26]:
rCP u:rT ¼ r:ðkrTÞ þ Q ð16Þ

rCP u:rT ¼ r:ðkeff rTÞ þ Q ð17Þ

keff ¼ yp kp þ ð1 yp Þk ð18Þ

where CP, u, Q, keff, θp and kp are interpreted as the specific heat capacity, velocity, volumetric
flow rate, effective thermal conductivity, porosity, and thermal conductivity of the porous
reactor, respectively. The momentum equations related to the fluid motion for a porous cata-
lytic reactor can be presented as follows [24–26]:
rA ¼ rb :r1 ð19Þ

T
rðu:rÞu ¼ r:ð pl þ mðru þ ðruÞ ÞÞ þ F ð20Þ

rr:u ¼ 0 ð21Þ

!
r u
ðu:rÞ
�p �p
" # !
m T 2m 1 Qbr
¼ r: pl þ ðru þ ðruÞ Þ ðruÞl mk þ bF juj þ 2 u þ Fð22Þ
�p 3�p �p

rr:u ¼ Qbr ð23Þ

where viscosity, velocity vector, body force term, pressure, fluid density, permeability and
porosity are respectively expressed as μ, u, F, p, ρ, κ and �p, respectively. The required physical
variables/parameters to develop the mathematical modeling and computational simulations
are listed in Table 2.
In this investigation, triangular meshing technique (TMT) is implemented due to its
momentous capability to analyze the results of model’s predictions along with increasing the
computational accuracy. TMT can divide the entire geometry of NCR reactor into a very small
dimension and cover all of the dead zones inside it, which results in enhancing the precision of
the developed model. It is worth mentioning that the density and size of meshes in the proxim-
ity of the boundary walls are remarkably higher and finer, respectively, which results in
improving the precision of model results and minimizing the computational errors. Fig 1 illus-
trates the triangular meshing in the domain of the catalytic reactor.
To investigate the mesh independence, it is essential to mention that although enhancement
in the number of meshes eventuates in decreasing the computational errors and simulta-
neously improving the precision of model predictions, it also considerably increases the
computational time. Hence, it seems to be essential to achieve an optimum number of meshes
for the numerical simulations of process. The effect of mesh numbers on the amount of naph-
thene concentration at the outlet of the NCR reactor is depicted in Table 3. It is perceived
from the Table 3 that enhancement in the number of meshes results in variations of naphthene
concentration, but, after the 360th mesh, no substantial alterations in the amount of naphthene
concentration at the outlet of the NCR reactor takes place, which implies adequacy of the
meshes number after the 360th mesh and convergence of results. Therefore, the computational

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PLOS ONE Mechanistic modeling and numerical simulation of catalytic reactor

Table 2. Required parameters for model development.

Parameter Unit Value Ref.
Diameter of reactor (D) m 1.25 [18]
Reactor length (L) m 6.29 [18]
Cross section (Ac) m2 1.2272 Calculated from [18]
Fluid viscosity (μ) mPa.s 0.01 [18]
Fluid velocity (u0) m/s 0.58 [18]
Fluid density (ρf) kg/m3 14.904 [18]
Specific heat capacity (Cpf) J/(kg.K) 3384.6 [18]
Temperature (Ti) K 777 [18]
Pressure (Pi) kPa Ptotal [18]
Ptotal kPa 3703 [18]
Volumetric flow rate (Q) m3/s 0.71177 [18]
Porosity of catalyst (ε) -- 0.36 [18]
Specific surface (As) m2 3.29 [18]
Diameter of catalytic particles (dp) m 4.7×10−3 [18]
Mole fraction of naphtha (xn) -- 0.0461 [18, 27]
Mole fraction of paraffin (xp) -- 0.0631 [18, 27]
Mole fraction of aromatics (xa) -- 0.0188 [18, 27]
Mole fraction of lighter components (xl) -- 0.266 [18, 27]
Mole fraction of hydrogen (xh) -- 0.606 [18, 27]
Naphtha concentration (cn) mol/m3 26.462 Calculated from [18, 27]
Paraffin concentration (cp) mol/m3 36.17 Calculated from [18, 27]
Aromatics concentration (ca) mol/m3 10.777 Calculated from [18, 27]
Hydrogen concentration (ch) mol/m3 347.37 Calculated from [18, 27]
Lighter components concentration (cl) mol/m3 152.48 Calculated from [18, 27]
https://doi.org/10.1371/journal.pone.0242343.t002

precision of the model predictions is independent of the number of meshes after 360th mesh,
and hereafter this number is considered for further investigations.

3. Results and discussion

3.1 Model validation
The validation of model predictions has been performed via comparison of plant data for nor-
mally packed bed reactor (NPBR) considering steady-state circumstances. As demonstrated in
Table 4, an excellent agreement exists between the outlet temperature of plant and NPB reactor
with the average relative deviation (ARD) of about 0.13%, which corroborates the validation of
model results.

3.2 Concentration profile of naphthene and aromatics inside the catalytic

reactor
NCR process is known as the most prominent industrial operation applied by petroleum refin-
eries to convert paraffins and naphthenes into aromatic (2). Naphthenic compounds are con-
verted to aromatic materials during the dehydrogenation reaction. These compounds are also
converted to lighter ends (lighter products) under the hydrocracking reaction. Fig 2A and 2B
present the concentration profile of naphthene and aromatics inside the catalytic reactor of
NCR process. As shown in Fig 2A, the amount of naphthenic compounds decreases substan-
tially from 26.4 to 11.2 mol.m-3 along the length of the catalytic reactor due to their

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Fig 1. Implemented TMT inside the domain of catalytic reactor.

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PLOS ONE Mechanistic modeling and numerical simulation of catalytic reactor

Table 3. The influence of mesh numbers on the amount of naphthene concentration at the outlet of the NCR
reactor.
Number of mesh Naphthene concentration at the outlet of the NCR reactor
60 9.70
120 10.25
180 10.50
240 10.80
300 11.00
360 11.197
420 11.198
480 11.199
540 11.20
https://doi.org/10.1371/journal.pone.0242343.t003

consumption in dehydrogenation and hydrocracking reactions. It should be noted that despite

the production of naphthenic products in the dihydrocyclization reaction, due to the predomi-
nance of two naphthenic reactions (dehydrogenation and hydrocracking), which consume
naphthenic compounds, the molar flow of these compounds decreases along the length of the
catalytic reactor. The purpose of the naphtha reforming reaction is to produce aromatic com-
pounds that have a high octane number. In this reaction, paraffinic and naphthenic com-
pounds are converted to aromatics, so the amount of aromatics increases continuously
throughout the reactor. The concentration of aromatic materials along the reactor length is
shown in Fig 2B.

3.3 Concentration profile of lighter ends along the reactor length

The light gases contain light by-products (lighter ends) that are mainly produced by the hydro-
cracking reaction during the NCR process. These materials are used as feed in the production
of liquefied petroleum gas (LPG). Fig 3 shows the concentration profile of lighter ends along
the reactor length. Accordingly, the increasing trend of lighter ends production during the
reactor is shown, which can be attributed due to increasing the durability of the hydrocracking
reaction inside the NCR reactor.

3.4 Pressure and temperature profiles along the NCR reactor length
Fig 4 illustrates the temperature profile along the reactor length. Because of the significantly
endothermic characteristics of the important reforming reactions, temperature declines by
progressing the reactions, which eventuates in considerable deterioration in the production
rate. Therefore, to keep the temperature of reaction at an appropriate level, industrial catalytic
reformers are designed to possess multiple reactors and intermediate furnaces. Fig 5 depicts
the pressure profile inside the NCR reactor. One of the momentous privileges of the NCR is
the existence of insignificant pressure loss inside the reactors, which permits the application of
smaller particles of the catalyst with superior efficiency. As observed, the pressure change
through the reactor is low and sudden decline is seen during a stream passage through one
reactor to another because of piping/instruments.

Table 4. Comparison of model prediction and plant data.

Number of Reactor Outlet temperature of Plant (K) Outlet temperature of NPBR (Model prediction) (K) ARD (%)
1 722 723 0.13

https://doi.org/10.1371/journal.pone.0242343.t004

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PLOS ONE Mechanistic modeling and numerical simulation of catalytic reactor

Fig 2. Concentration profile of a) naphthene and b) aromatic materials inside the NCR reactor.
https://doi.org/10.1371/journal.pone.0242343.g002

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Fig 3. Concentration gradient of lighter ends along the length of NCR reactor.
https://doi.org/10.1371/journal.pone.0242343.g003

3.5 Concentration profiles of hydrogen and paraffin along the NCR reactor
Figs 6 and 7 illustrate the concentration profiles of hydrogen and paraffin along the NCR reac-
tor. Hydrogen is appropriately perceived as one of the important by-products of the NCR pro-
cess. By proceeding the NCR process inside the reactor, hydrogen is produced during the
dehydrogenation reaction of naphthenes to aromatics, while this by-product is consumed in

Fig 4. Temperature profile along the NCR reactor length.

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Fig 5. Pressure profile inside the NCR reactor.

https://doi.org/10.1371/journal.pone.0242343.g005

the other reactions of NCR process, including dihydrocyclization of paraffin to naphthenes,

hydrocracking of naphthenes and hydrocracking of paraffins. Due to the predominance of H2
production in dehydrogenation reaction of naphthenes than the reactions produce hydrogen,
the amount of hydrogen concentration along the reactor length increases from 348 to 387 mol
m-3. According to Smith’s kinetic model, paraffins are converted to naphthenes under the
dihydrocyclization reaction. These compounds also undergo the hydrocracking reaction and

Fig 6. Concentration profiles of hydrogen along the reactor length.

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Fig 7. Concentration profiles of paraffin along the reactor length.

https://doi.org/10.1371/journal.pone.0242343.g007

are converted to lighter compounds. Therefore, as shown in Fig 7, the amount of paraffinic
materials decreases along the reactor length.

4. Conclusions
In this study, a mechanistic modeling and its related CFD-based simulation was developed to
investigate the catalytic reactor of naphtha reforming unit. The results corroborated the accu-
racy of the kinetic equations used for this model. The developed model can be applied to pre-
dict the amount of aromatic capacity, process efficiency, transfer rate, bed temperature and
finally system conditions in case of changes in operating conditions. Some important parame-
ters such as reaction temperature/pressure considerably affect the efficiency of the NCR pro-
cess. Therefore, variations of temperature and pressure along the axial coordinate (length) of
reactor and also the variations of desired components concentration such as naphthene, aro-
matic materials, hydrogen, lighter ends and paraffin along the length of NCR reactor have
been evaluated. Based on the results, substantial endothermic behaviour of the important
reforming reactions caused the decrement in the temperature inside the reactor while the pres-
sure drop along the reactor length was insignificant, which facilitates the application of smaller
catalyst particles.

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PLOS ONE Mechanistic modeling and numerical simulation of catalytic reactor

Author Contributions
Conceptualization: Ali Taghvaie Nakhjiri.
Formal analysis: Ali Taghvaie Nakhjiri, Azam Marjani.
Investigation: Mashallah Rezakazemi.
Methodology: Mashallah Rezakazemi.
Software: Ali Taghvaie Nakhjiri.
Supervision: Saeed Shirazian.
Validation: Azam Marjani.
Writing – original draft: Mahboubeh Pishnamazi.

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