Chem. Prod. Process Model.

2022; aop

Amin Jasour, Reza Alizadeh* and Hesam Ahmadian

Modeling of carbon dioxide and hydrogen

sulfide pollutants absorption in wetted-wire
columns with alkanolamines
https://doi.org/10.1515/cppm-2022-0056
Received October 22, 2022; accepted December 17, 2022; published online January 3, 2023

Abstract: In this work, the modeling of flow equations and associated transported phenomena in wetted-wire
columns (WWC) has been carried out by using the CFD method. The studied processes in this column included
the absorption of H2S and CO2 gases from the gas stream by absorbent solution. In this regard, laboratory results
were available only for CO2 absorption in a column with a single wire or 109 wires. Moreover, the fact that
modeling of a wetted-wire column needs robust hardware. As a result, firstly, the process of CO2 absorption
with monoethanolamine (MEA) solution in a column with a wire was modeled by COMSOL Multiphysics version
5.6. Then, the results of various parameters were compared with laboratory results (the error percentage was
calculated to be 2.4%). It was observed that by increasing the liquid flow rate, the distance between the beads
decreased and beads with larger diameters and higher velocities formed. Meanwhile, for the first time, the
temperature profile inside the column was determined along the column, the temperature of the liquid phase
increased. The gas stream after a slight increase in temperature, left the column with a temperature close to the
incoming liquid. After model validation, other processes were investigated, resulting from changing desired
gas for separation or liquid solution. Finally, different absorbents’ abilities were predicted to absorb gaseous
pollutants and obtained that in terms of absorption efficiency, second-type alkanolamines perform better than
other types in the simultaneous absorption of CO2 and H2S.

Keywords: carbon dioxide; computational fluid dynamics method; hydrogen sulfide; modeling; wetted-wire
column.

1 Introduction
The criteria for selecting a suitable absorbent are a safe process according to reaching the maximum absorption
rate of the desired component, efficiency, ability to implement in small units, reaching the standards in an
absorption process, the amount of residual extractant remaining in feed, and absorbent cost [1]. According to the
mentioned points, about 90% of the world’s gas-sweetening units use amines as absorbents nowadays [2]. Their
most important application is in the absorption of H2S and CO2, from gases in gas-sweetening processes and crude
oil refining [3, 4]. Separating acidic gases, especially H2S and CO2 from the gas stream, is crucial in many industrial
units, such as ammonia production, ethylene production, sulfur recovery, oil and gas refining, and the gas
environment [5].
Packed and spray columns have been used to separate these gases using amine solutions. The advantages
of these columns are providing a high contact surface area and proper mixing. However, they have some
disadvantages, such as high-pressure drop, static stagnation, overflow, deflection of the flow to the column wall,
and low contact time. According to the mentioned points, it can be seen that there is a need for equipment that, in
addition to having the advantages of packed and spray columns, the amount of pressure drop in the gas phase is

*Corresponding author: Reza Alizadeh, Chemical Engineering Department, Sahand University of Technology, P.O. Box 51335-1996, Sahand
New Town, Tabriz, Iran, E-mail: r.alizadeh@sut.ac.ir
Amin Jasour and Hesam Ahmadian, Chemical Engineering Department, Sahand University of Technology, P.O. Box 51335-1996, Sahand
New Town, Tabriz, Iran
2 A. Jasour et al.: Modeling of carbon dioxide and hydrogen sulfide pollutants absorption

insignificant and gives us enough contact time [1]. Nowadays, there is an emerging contactor that has recently
received attention. In these contactors, wires are hung vertically inside the column, and the liquid absorbent is
transferred on the surface of these wires while this flow is in the opposite direction from the gas stream along the
column. Figure 1 shows a schematic of a wetted-wire column [2].
The idea of using a wetted-wire column was first proposed in 1994 by Hattori et al. to recover heat energy
from hot gases [1]. In 2000, Chinju et al. [3] investigated the absorption efficiency of a wetted-wire column with
the packed column and studied how liquid film formed on the wires (Figure 2). In 2003, Uchiyama et al. [4]
presented a mathematical model, and the influence of various parameters such as velocity, liquid film thick-
ness, and time intervals between beads was investigated. Thus, observed that by increasing the nozzle
diameter, beads with a larger diameter would be formed [6]. In 2005, for the first time, the absorption of CO2 in a
wetted-wire column with more than one wire (109 wires) was studied by Migita et al. [5]. They showed that the
efficiency of these columns is comparable to packed columns with rushing rings, while its pressure drop is
significantly less. In all these studies, the effect of the gas phase on the liquid phase was ignored. However,
Grunig et al. showed that at high gas velocities, the liquid flow pattern changes, and at a certain velocity,
the beads move upward with the gas flow [7], and these columns are more efficient toward systems, which
liquid-side controls the mass transfer [8]. In 2014 and 2016, these columns were modeled by Fluent [2] and
MATLAB [9] to investigate the mass transfer rate of CO2 absorption by MEA in a single or multi-wire column,
and they showed that by increasing the number of wires in the column, the amount of CO2 outlet in the gas-side
decreases, due to the increase in the gas–liquid contact surface.
The studies that have been performed on this equipment are very limited and there is a vast domain to be
investigated on this equipment. Most of these studies are theoretical and laboratory ones. Meanwhile, the few
models that have been introduced are focused on the absorption of CO2 with MEA, due to the lack of laboratory
results. Consequently, a big gap can be investigated regarding the absorption rate of various gases using
different amines in this equipment. Therefore, in the first stage, the process of absorption of CO2 with MEA
solution in a wetted-wire column with a wire will be modeled. Then, the model results, and the effect of
parameters such as liquid beads radius, liquid flow velocity, temperature profile, and component concentra-
tion changes along the column will be compared with laboratory results. After model validation, we will
examine other processes that are resulted from the change of the desired gas for separation or liquid solution.
Finally, a prediction will be made about the ability of different liquid absorbents to absorb gaseous pollutants
(CO2 and H2S).

Figure 1: Wetted-wire column (a) cropped view, and (b) side

view [2].
 A. Jasour et al.: Modeling of carbon dioxide and hydrogen sulfide pollutants absorption 3

Figure 2: The string-of-beads flow formation on a wire [4].

2 CFD modeling
2.1 Two-phase fluid flow modeling

After feasibility studies of different methods for modeling multiphase fluid flows, it was finally concluded that
there are two methods for modeling two-phase flows: Level Set (LS) and Phase Field (PF). However, due to the
general physics of the model (boundary conditions and the need for robust hardware in the PF method), finally,
the LS method was used in this study.
The LS method is a technique for showing joint moving surfaces or borders by using a fixed mesh. This
method is suitable for models where the computational amplitude is divided into two phases by a joint surface. In
the LS method, φ is a normal step function representing the contact surface between two phases. In this method,
Eq. (1) must be solved to move the interface between the two phases by using the velocity field (u) [10, 11].
∂φ ∇φ
+ u ⋅ ∇φ = γ ∇ .(εls ∇ φ − φ(1 − φ) ) (1)
∂t |∇φ|
In Eq. (1), the parameters to the left represent the sweeping motion of the joint surface, and the parameters to
the right of the equation are required for numerical stability. The parameter ε, represents the regional
4 A. Jasour et al.: Modeling of carbon dioxide and hydrogen sulfide pollutants absorption

thickness, which is usually equal to the size of the mesh element. The parameter γ also indicates the stabili-
zation of the function φ, and the value of this parameter is usually equal to the maximum value of the velocity
field.
The velocity and pressure distributions of the fluid flow can be obtained using the continuity and Navier–
Stokes equations. Equations (2) and (3) show the equations of continuity and momentum, respectively [10].
ρ ∇ ⋅(u) = 0 (2)

∇ ⋅ [−pI + K] + F = ρ(u ⋅ ∇)u (3)

In Eqs. (2) and (3), fluid density is denoted by ρ, velocity field by u, pressure by p, and other parameters such as
frictional forces by F. Finally, parameter K is defined as Eq. (4) [10].

K = μ(∇u + (∇u)T ) (4)

Density and viscosity are a function of φ, which can be defined by Eqs. (5) and (6) [11]:
ρ = ρ1 + (ρ2 − ρ1 )φ (5)

μ = μ1 + (μ2 − μ1 )φ (6)
After initializing the functions, it is necessary to define the variables related to the geometry properties at the
gas–liquid interface. The normal unit vectors of the surface area and the mean curvature are also defined by
Eqs. (7) and (8) [10], respectively.
⃒
∇φ ⃒⃒⃒⃒
n= ⃒ (7)
|∇φ| ⃒⃒ φ=0.5

k = − ∇ ⋅ n|φ=0.5 (8)

The LS method also applies surface tension as a volumetric force in the momentum equation. Eq. (9) [10]
represents the surface tension force between the two phases, in which the surface tension factor is denoted by σ,
the mean curvature by k (Eq. (11)), and the normal unit vector of the interface between the two phases is also
denoted by n. The parameter δ is a delta-Dirac function at the interface between the two phases.
Fst = σδknint + δ∇s σ (9)

∇s = (1 − (nint nTint ))∇ (10)

k = − ∇ ⋅ nint (11)
Equation (12) shows the non-penetration condition and also adds a frictional force in the form of Eq. (13) to the
physics of the problem [10]:
u = nwall = 0 (12)
μ
Ffr = − u (13)
β
Equation (13) shows the slip length with β, which the appropriate numerical value for this quantity is equal to the
size of the mesh element (h).

2.2 Mass transfer modeling

To obtain the concentration distribution along the column, the mass transfer equations mentioned in Eq. (14) [10]
must be solved simultaneously with the equations in the two-phase flow modeling section.
 A. Jasour et al.: Modeling of carbon dioxide and hydrogen sulfide pollutants absorption 5

∇ ⋅ (− Di ∇ci + uci ) = Rⅈ (14)

To the right of Eq. (14), Ri represents a source, which is usually due to the presence of a chemical reaction, and
the left side of the equation also shows the terms of mass convection and molecular diffusion, where ci and
Di represent the concentration and diffusion coefficient of a specific component in the gas or liquid phase,
respectively.
Because the calculations for mass transfer at the interface between the two phases are complicated.
Therefore, the two-film theory was used to simplify the calculations. Mass transfer at the interface between gas
and liquid can be calculated by Eq. (15) [9].
Qi = K G a( yi − y*i )dz (15)

In order to obtain the diffusion coefficients of solvents in this research, the results reported by researchers for
alkanolamines [12–21] and Eq. (16) [9] have been used.
1 1 1
= + (16)
K G ρg k g Pt Hei, l k l

Meanwhile, to obtain the mass transfer coefficients, the penetration theory was used. The method of calculating
the mass transfer coefficients using this theory is presented in Eqs. (17) and (18) [22].
√̅̅̅
Di, g
kg = 2 (17)
πτ
√̅̅̅̅
k l = Di, l k ′ (18)

The parameter τ represents the contact time of two phases at the joint surface, which can be calculated by Eq. (19)
[8].
L
τ= (19)
u
Equation (19) shows the length of each cell with the parameter L.

2.2.1 Kinetics of reactions

Due to the differences in molecular structure, the reaction mechanism between CO2 and alkanolamines can be
defined as Eqs. (20) and (21) [23].
RNH2 + CO2 ↔ RNHCOO− + H+ (20)

RNH2 + H+ ↔ RNH3 + (21)

Therefore, the combination of reactions in Eqs. (20) and (21) leads to the zwitterion mechanism, which can be
written as Eq. (22) [23] for the first and second types alkanolamines.
2R2 NH + CO2 ↔ R2 NHCOO− + R2 NH+ (22)
The reaction mechanism between MEA and CO2 has one of the most complex reaction mechanisms due to its side
effects. However, this complexity is more important when the fluid is stationary and, in this case, because the
liquid phase (the phase in which the reaction takes place) is not stationary and the contact time of the two phases,
gas and liquid, is short. As a result, all existing reactions compared to the primary reaction (Eq. (23)) can be
ignored. Extensive research has been done to find the mechanism of this reaction, and finally, in 1995, Versteeg
et al. [24] proposed an equation (Eq. (24)) for the reaction rate constant between MEA and CO2.
CO2 + 2MEA → MEA+ + MEACOO− (23)
6 A. Jasour et al.: Modeling of carbon dioxide and hydrogen sulfide pollutants absorption

−5400
RCO2 = 4.4 × 1011 exp( )(C CO2 , L)(C MEA, L ) (24)
T

H2S in gas can be reduced by reacting with amines. The amine receives a proton from H2S, which is the first
step in its decomposition. Regardless of the amine structure, H2S reacts with all three amines of the first,
second, and third types. The reaction between alkanolamines and H2S is shown in Eq. (25) [25].
H2 S + Amine ↔ [Amine]H+ + HS− (25)
The reaction between H2S and MEA is an equilibrium one with a reaction constant of 295.

2.3 Heat transfer modeling

In order to obtain the temperature profile along the column, Eq. (26) [10] must be solved simultaneously with the
equations mentioned in the two-phase flow modeling section.
∂T
ρC P + ρC P u ⋅ ∇T + ∇ ⋅ q = Q (26)
∂t
Equation (26) shows the heat capacity of the fluid at constant pressure with CP, the thermal conductivity of the
fluid with k, the Fourier law with q. Finally, the parameter Q represents the heat source in the model.

2.4 Wetted-wire column modeling process in software

To perform this modeling, a symmetric two-dimensional model was used, and the physics of the model are:
Two-Phase flow, Level set, Transport of Diluted species, Chemistry and Heat transfer in Fluids. Also, to solve this
model, the Time-dependent with phase initialization method was used.
All the steps mentioned in this section are for modeling the absorption of CO2 in MEA solution and for
modeling the absorption of different particles in different solutions depending on the model conditions,
only some parameters, such as gas or liquid phase flow and physical properties (namely, density, viscosity, and
mass transfer coefficients) will be changed.

2.4.1 Assumptions

The assumptions used for modeling in the wetted-wire column are as follows [2, 9]:
(1) The gas absorption process occurs in a stable and adiabatic state and the liquid is incompressible.
(2) The pressure is constant.
(3) The fluid flow is laminar, and dispersion inside the system is avoided.
(4) The physical properties of gas and liquid are constant along the column, in other words, the physical
properties of gas and liquid are independent of changes in concentration and temperature.
(5) Only the desired component is transferred between the two phases, and the evaporation of the absorbents is
omitted.
(6) In the interface between the gas and liquid phases, the mass transfer is equal.
(7) The effect of gas phase velocity on the geometric and dynamic parameters of the string of beads flow is
ignored (this assumption makes sense for cases where the gas velocity is low enough).

2.4.2 Model geometry

To model the geometry, laboratory work was performed by Uchiyama et al. [4], which is around a wire, was
used. They used 0.89 mm diameter and 40 cm long stainless-steel wire, and liquid (solution containing MEA)
 A. Jasour et al.: Modeling of carbon dioxide and hydrogen sulfide pollutants absorption 7

was transferred through two cylindrical nozzles with diameters of 1.12 and 1.25 mm. A cylindrical chamber
with a radius of 5 mm (half the adjacent two wires) around the wire was assumed. Due to model’s dimensions
(high ratio of length to the diameter of the column), it is complicated to observe the changes and analyze them
on the tower. Therefore, to solve this problem and improve the conditions for analyzing various parameters the
Scale tool (anisotropic) was used, and all variables and parameters that are in the z direction were set to 0.125
times their original value.

2.4.3 Defining model physics and applying their boundary conditions

2.4.3.1 Laminar flow physics

In this model, there are two fluid flows, a gas flow containing CO2 that enters from the bottom of the column and a
liquid flow containing MEA that enters the column from top, so two inlets and two outlets were defined. For
gas and liquid inputs, the boundary condition of uniform velocity and for the outlets, the boundary condition of
the output pressure equal to atmospheric pressure was considered. Also, for the walls, the slip boundary con-
dition was used. Finally, to apply the force of gravity, a volumetric force was defined for the entire column.

2.4.3.2 Level set physics

In this section, the fluid flow containing MEA was considered fluid 1, and the gas mixture fluid 2. Two inputs and
two outputs were also defined and φ was set to zero at the entry point of MEA, and one at the entry point of the
gas mixture, and a contact angle equal to a fixed value of 10° was considered on the wire wall.

2.4.3.3 Transport of diluted species and chemistry physics

In the liquid phase of this model, there are five components, which are: water, MEA, CO2 and two components
produced by the reaction of MEA and CO2, so these five components need to be defined in the section Dependent
Variables. In this physics (Transport of Diluted Species for MEA), in addition to input and output, a mass
transfer flux and a reaction were defined. Meanwhile, in the gas phase of this model, there are two components,
which are: CO2 and N2, so these two components need to be defined in the Dependent Variables section. In this
physics (Transport of Diluted Species for Gas) in addition to an input and output, a mass transfer flux should
also be defined.

2.4.3.4 Heat transfer in fluids physics

In the heat transfer section of this model, as mentioned in the previous sections, two inputs and two outputs
were defined for heat transfer physics. The data needed to determine the inlet temperature of the gas and liquid
phases were entered using the information provided in the study by Uchiyama et al. [4], and because, in this
case, an exothermic reaction takes place in the liquid phase, a heat source module was also defined, and the
necessary values were extracted from the results presented in the research of Pant & Sirvastava [26].

2.4.4 Model geometry meshing

In this model, to obtain the hydrodynamics of the liquid fluid flow and the mass transfer between the two
phases at the interface, it is necessary to gradually reduce the mesh size by approaching the single wire inside
the column from the outer wall. In addition to increasing the accuracy of modeling, this also reduces the volume
of calculations in the software. According to Figure 3, it can be seen that after the coarse mesh, little change was
observed in the modeling results. Figure 4 shows the accuracy and quality of this meshing.

2.4.5 The method of solving equations for the defined model

As previously mentioned, the Time-dependent with phase initialization method was used to solve this model,
and in Time stepping Section, the solution method was changed from Backward Differentiation Formula (BDF)
8 A. Jasour et al.: Modeling of carbon dioxide and hydrogen sulfide pollutants absorption

Figure 3: Model results with mesh number.

Figure 4: The meshing used and its quality for the model.

to Generalized alpha with amplification for high frequency of 0.5. For consistent initialization and stabilization
parameters, Backward Euler with an initial step of 0.01 and Anderson acceleration methods was used,
respectively. Also, the tolerance value was adjusted using the factor method with a tolerance factor of 0.05.
The modeling time range was considered from 0 to 20 with a step of 0.01.
 A. Jasour et al.: Modeling of carbon dioxide and hydrogen sulfide pollutants absorption 9

2.5 Physical properties of absorbents

In absorption processes, different absorbents with different concentrations are used. In this research, the aim is
to find the best absorbent for use in wetted-wire columns to absorb CO2 and H2S. Moreover, after ensuring the
model’s accuracy, a prediction will be made about the ability of different absorbents to simultaneously absorb gas
containing H2S and CO2. Therefore, to make this prediction, the sour gas data of the South Pars Gas Complex [27]
(Table 1) will be used.

3 Results and discussion

In this section, to prove the accuracy of modeling results, the model results, such as volume of fluid (VOF), velocity,
components concentration and heat transfer profiles, are compared with experimental results, and predictions
have been made about the ability of several absorbents to absorb gas mixtures containing CO2 and H2S.

3.1 VOF profile

The resulting volume fraction of the liquid phase on a wire is shown in Figure 5. As shown in this figure, the
formation of beads and the liquid film is properly modeled, and a fluid flow in the form of string-of-beads is
obtained.
Figure 6 shows how the bead’s radius changes with the inlet liquid flow at a constant gas flow. According
to Figure 6, it can be inferred that as the flow rate of the liquid increases, the distance between the liquid
beads decreases. Consequently, beads with smaller diameters merge to form beads with larger diameters, so
that their weight can overcome the gas flow resistance. The maximum bead radius for wire with a diameter of
0.89 mm in the operating conditions of Figure 6 (reported by Uchiyama et al. [4]) is 0.86 and 0.89 mm for flows of
23.4 and 40.1 mm3/s, respectively.
Experimental studies by Grunig et al. [7] show that beads size increases with increasing surface tension of
the solution. Figure 7 shows the effect of surface tension on the beads size in two different solutions. Because
that the surface tension of MEA is lower than water, so with increasing the concentration of MEA, the surface
tension of the absorbent decreases. Therefore, it can be expected that with increasing concentration of MEA,
beads size and diameter decrease. Also, with increasing the concentration of MEA in the solution, the viscosity
increases, which increases the residence time of the solution on the wire. As a result, the frequency of beads
increases. This increase in droplet frequency increases the contact surface between the two phases, which can
be helpful for the absorption process. The radius of the cylindrical film obtained from this modeling for a wire
with a diameter of 0.89 mm is equal to 0.5 mm, which has a good agreement with the results reported by
Uchiyama et al. [4].

Table : Composition of sour gas used in modeling [].

Component Mole fraction

CO .
HS .
CH .
10 A. Jasour et al.: Modeling of carbon dioxide and hydrogen sulfide pollutants absorption

Figure 5: Comparison between the image of an actual flow

(a) [1] and the modeling result (b) around a wire with
dw = 0.72 mm, dn = 0.9 mm, V˙L = 69.6 mm3/s, and
vG = 31.8 mm/s.

Figure 6: Variation of liquid film radius with liquid flow around a wire with dw = 0.89 mm, dn = 1.12 mm, and 30 wt% of MEA solution.

3.2 Velocity profile

Figure 8 shows the modeling results for velocity changes across a section of a wetted-wire column. The velocity
difference between the beads and the cylindrical film is clearly shown in this figure, which causes a mixing
condition inside the liquid phase. Hence, based on previous studies in this field, it became clear that obtaining an
accurate velocity profile plays an undeniable role in modeling of mass transfer, due to how the beads are formed
 A. Jasour et al.: Modeling of carbon dioxide and hydrogen sulfide pollutants absorption 11

Figure 7: Effect of surface tension on the size of liquid beads for a wire with dw = 0.89 mm, dn = 1.12 mm, and V˙L = 23.4 mm3/s.

Figure 8: Change in the velocity of the liquid film by the liquid volumetric flow rate for a wire with dw = 0.89 mm, dn = 1.25 mm, and 15 wt% of
MEA solution.

and their velocity differences with the cylindrical film. This result has been demonstrated in the articles of Hattori
[1], Chinju [3] and Uchiyama [4].
Figure 8 depicts that by increasing the liquid volume flow rate, the velocity of the liquid beads increases,
while the bead’s frequency decreases. Good agreements can be seen between data presented by Uchiyama
et al. [4], Hosseini et al. [2] and modeling results (Table 2).
Figure 9 shows the modeling results for the change in bead velocity with the change in MEA concentration.
As mentioned earlier, with decreasing MEA concentration due to the increase in the amount of surface tension,
the bead diameter increases. Therefore, decreasing the MEA concentration increases the velocity of the liquid
beads.

3.3 Temperature profile

Figure 10 illustrates the temperature profile inside a wetted-wire column containing a wire. As can be seen, in
addition to changes over time and in the z direction, the temperature in the r direction changes.
12 A. Jasour et al.: Modeling of carbon dioxide and hydrogen sulfide pollutants absorption

Table : Comparison between experimental [] and modeling results for the velocity of liquid beads on a wire with dw = . mm.

d n (mm) MEA concentration V_ L (mm =s) Experimental results Results of this study
(wt%) (cm/s) (cm/s)

. . . . .

. . . . .
. . . . .
. . . . .

Figure 9: Effect of surface tension on the velocity of liquid beads for a wire with dw = 0.89 mm, dn = 1.12 mm, and V˙L = 23.4 mm3/s.

Figure 10: Temperature profile

inside a wetted-wire column
containing a wire.
 A. Jasour et al.: Modeling of carbon dioxide and hydrogen sulfide pollutants absorption 13

Figure 11 shows how the temperature changes along the column in both phases. As have been mentioned in
previous researches [9, 28, 29], the temperature of the liquid phase increases along the column by moving
downwards from 298.15 to 310.5 K. This increase in temperature can be justified for two reasons. Firstly, the
absorption phenomenon is an exothermic one. Therefore, absorption of CO2 in solvent releases heat in the
liquid phase. Secondly, the reaction of CO2 with MEA is exothermic. Meanwhile, the temperature of the
gas phase gradually increases due to direct contact with the liquid phase. Consequently, its temperature
reaches a maximum along the column (301 K), and after that, it follows closely with that of the liquid
temperature profile (299.8 K). The results obtained are in good agreement with the results presented by
Galledari et al. [9].
According to Figure 11, by moving down the column the liquid phase temperature increases at a higher rate.
This increase in temperature can be justified by using Eq. (27) [9].
dT L dT G dY CO2
lCPL = GCPG + V̇ L (H R + H S ) (27)
dz dz dz
dY
In Eq. (27), according to the term V̇ L ( H R + H S ) dzCO2 , it can be seen that mass transfer is the main factor in this
temperature increase. According to Eq. (16), it can be inferred that the mass transfer rate at the bottom of
the column is higher than the top of the column, due to the higher concentration gradient. Therefore, this
higher mass transfer rate at the bottom of the column causes the amount of heat released at the bottom to be
higher. Moreover, because the reaction between CO2 and MEA is swift, this also causes the heat released from
the reaction to be higher at the bottom of the column.

3.4 Concentration profile

Figure 12 shows the CO2 concentration changes with time in gas and liquid phase. The concentration changes
of the CO2 along the column were more considerable during the first 16 s. After that, the absorption process
reached a steady-state condition.

Figure 11: Temperature changes along a column consisting of a wire with dw = 0.89, dn = 1.25 mm, V˙L = 66.8 mm3/s, vG = 31.8 mm/s, and
30 wt% MEA solution.
14 A. Jasour et al.: Modeling of carbon dioxide and hydrogen sulfide pollutants absorption

Figure 12: CO2 concentration changes with time in gas and liquid phases.

Figures 13 and 14 show a comparison of the results between modeling and the experimental results [4] for
mass transfer and absorption efficiency of CO2 at a flow rates of 23.4 and 66.8 (mm3/s) respectively, which were
obtained from Eqs. (28) and (29) [4].

ṁ = (C CO2, in − C CO2, g )V̇l (28)

(C CO2, out − C CO2, in )

E= (29)
(C CO2, sat − C CO2, in )
A summary of the experimental [4] and modeling results on a single wire at the top of the column is given in
Table 3. According to Table 3, it can be inferred that with an increasing liquid flow rate, due to the reduction of
contact time between the two phases, the separation rate will be reduced. Good agreements can be seen between
data presented by Uchiyama et al. [4], Hosseini et al. [2] and modeling results (Table 3).

3.4.1 Predicting the ability of liquid absorbents to absorb gaseous pollutants

After ensuring the accuracy of the model, the ability of wetted-wire columns to separate and simultaneously
absorb H2S and CO2 in three different absorbents (MEA, DEA and MDEA) was investigated. According to the
mathematical model presented by Galledari et al. [9] for the gas phase (Eq. (30)), it can be expected that the rate of
separation of CO2 and H2S from the inlet gas will change with the change of solvent.
dY CO2 1
= K G a(yCO2 − y* ) (30)
dz V̇ L
dY
It can be seen that dzCO2 is directly related to KG. Therefore, it is expected that using an absorbent with a larger KG
coefficient will lower the concentration of CO2 and H2S, which are exhausted from the top of the column. KG in an
absorption system with reaction is defined as Eq. (16). In this equation, there will be no change in the term ρ 1kg
g

because the inlet gas remains unchanged and, in the term Pt He1 i, l kl , the parameter k l is the main factor in deter-
mining the concentration of CO2 and H2S. By using the results reported in the studies of Mandal [21] and Roberts
 A. Jasour et al.: Modeling of carbon dioxide and hydrogen sulfide pollutants absorption 15

Figure 13: Comparison of experimental [4] and modeling mass transfer results for gas flow with 0.1 M fraction of CO2, and average velocity
of 31.8 mm/s at different liquid flow rates.

Figure 14: Comparison of experimental [4] and modeling absorption efficiency results for gas flow with 0.1 M fraction of CO2, and
vG = 31.8 mm/s at different liquid flow rates.
16 A. Jasour et al.: Modeling of carbon dioxide and hydrogen sulfide pollutants absorption

Table : A comparison between experimental [] and modeling results on a single wire for gas flow with . M fraction of CO, and average
velocity of . mm/s at the top of the column.

V_ L Experimental results Results of this study Experimental results for Results of this study for
(mm =s) for mass transfer for mass transfer absorption efficiency absorption efficiency

. . mg/s . mg/s . .

. . mg/s . mg/s . .

Figure 15: Model results for separation of CO2 and H2S by different absorbents on a wire with dw = 0.89, dn = 1.25 mm, V˙L = 66.8 mm3/s, and
vG = 31.8mm /s. (a) 30 wt% MEA Sol. (b) 30 wt% DEA Sol. (c) 30 wt% MDEA Sol. (d) Total absorption of CO2 and H2S simultaneously (mg/s).

[12], it can be expected that for CO2 absorption DEA will have the best and MDEA the worst efficiency, and for
H2S absorption MDEA will have the best and MEA the worst efficiency. Figure 15 shows the results of modeling for
the separation of H2S and CO2 in different solvents.
The results obtained from this modeling are in good agreement with the interpretations. High reactivity (high
absorption rate) with CO2 is one of the main advantages of the first and second types alkanolamines. However, the
low rate of CO2 reaction with the third type of alkanolamine, and consequently, the lower rate of absorption is the
main drawback for these absorbents.
According to Table 4, it can be inferred that the second type of alkanolamines are the most efficient type of
amines for gas sweetening, while the first type of alkanolamines are the cheapest and the third type alkanol-
amines are inefficient and more expensive than the other two types. Due to the slight difference in absorption
efficiency between the alkanolamines of the first and second types, if there is no limit in the flow rate, and the
capacity of the equipment is large enough, the alkanolamines of the first type and in cases where there is a
mentioned limitation in the process, the second type alkanolamines are recommended for gas sweetening. These
results are in a good agreement with the previous researches [18, 23, 25, 29, 30].
 A. Jasour et al.: Modeling of carbon dioxide and hydrogen sulfide pollutants absorption 17

Table : A summary of the results obtained from the model for different alkanolamines on a wire with dw = ., dn = . mm,
V˙L = . mm/s, and vG = .mm /s.

Absorbent MEA (30 wt%) DEA (30 wt%) MDEA (30 wt%)

Absorption rate of CO . mg/s . mg/s . mg/s

Absorption rate of HS . mg/s . mg/s . mg/s
Total absorption . mg/s . mg/s . mg/s

4 Conclusions
In this research, first, the hydrodynamics of CO2 absorption on a single wire was modeled. This modeling was
based on the computational fluid dynamics method, and the LS method was used to model two-phase flow. The
shape, size and velocity of the liquid droplets on the wire were modeled with high accuracy. The results were
compared with experimental ones, which showed a good agreement with the laboratory results. It was
observed that with increasing the flow rate of liquid flow from 23.3 (mm3/s) to 66.8 (mm3/s), the droplet velocity
increased from 31.1 (cm/s) to 34.6 (cm/s) and the amount of CO2 absorption decreased from 0.563 (mg/s) to
0.522 (mg/s). Meanwhile, the error percentage of these results was calculated to be 3.15 and 1.6% with the
experimental results, respectively. Finally, after ensuring the accuracy of the model, predictions were made
about the absorption ability of different solvents (alkanolamines of the first, second and third types) for
simultaneous absorption of CO2 and H2S. The rate of absorption of these two pollutants from the gas stream by
solvents of MEA, DEA and MDEA are predicted to be 0.237, 0.225 and 0.045 (mg/s), respectively. The modeling
results showed that the second type of alkanolamines is the most efficient type of amines for gas sweetening. In
contrast, the third type alkanolamines are inefficient compared to the other two types.

Explanation of symbols mentioned in the text

Ci Concentration of i, mkg3
C i,L Concentration of i in the liquid phase, mkg3
C CO2,in Inlet concentration of CO2 in the liquid phase, mkg3
C CO2,out Outlet concentration of CO2 in the liquid phase, mkg3
C CO2,sat Mass-based overall solubility of CO2 in liquid absorbent, mkg3
Cp Specific heat capacity, kgJ K
2
Di,l Diffusion coefficient of i in liquid phase, ms
m2
Di,g Diffusion coefficient of i in gas phase, s
dd Diameter of liquid beads, mm
df Diameter of cylindrical liquid film, mm
dn Nozzle diameter, mm
dw Wire diameter, mm
E Absorption efficiency
G Molar flow rate of the gas phase, mmol 2 s
3
Hei,l Henry’s constant for i in the liquid phase, mmol kPa
J
HR Heat of reaction, mol
J
HS Heat of solution, mol
KG Overall mass transfer coefficient based on the gas phase, mmol 3 s

kg Gas phase mass transfer coefficient, ms

kl Liquid phase mass transfer coefficient, ms
k Fluid thermal conductivity coefficient, mWK
k′ First-order reaction rate constant, s1
l Molar flow rate of the liquid phase, mmol 2 s

Ld Axial interval between successive beads, mm

18 A. Jasour et al.: Modeling of carbon dioxide and hydrogen sulfide pollutants absorption

ṁ Absorption rate of CO2, kgs

n Normal vector at the interface between two phases
ODn Outer diameter of the nozzle, mm
Q Heat or energy source, mW3
T Temperature, K
Ud Falling velocity of beads, ms
u Velocity, ms
3
V̇ l Volumetric liquid flow rate, mms
vG Superficial gas phase velocity, ms
vL Superficial liquid phase velocity, ms

Greek letters

ρ Density, mkg3
μ Dynamic viscosity, Pa s
φ A normal step function for separating phases and determining the interface between two phases
ε Interface thickness control parameter, m
γ φ function stabilizer, ms
σ Surface tension, mN
δ A Dirac delta function at the interface of two phases
θw The angle of contact between the phases, rad
β Slip length, m
τ Contact time, s

Author contribution: All the authors have accepted responsibility for the entire content of this submitted
manuscript and approved submission.
Research funding: Sahand University of Technology.
Conflict of interest statement: The authors declare no conflicts of interest regarding this article.

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