XIAMEN UNIVERSITY MALAYSIA

Mark:

Course Code : CME435

Course Name : Multiscale Modelling and Simulation
Lecturer : Dr Tan Peng Chee
Academic Session : 2023/04
Assessment Title : Assignment 1
Submission Due Date : 16th June 2023

Prepared by : Student ID Student Name

CME2002221 Said Ismail Amer Aref Yaser
CME2004263 Poi Jin Voon
CME2004267 Wong Man Kei

Date Received :

Feedback from Lecturer:

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Own Work Declaration

I/We hereby understand my/our work would be checked for plagiarism or other
misconduct, and the softcopy would be saved for future comparison(s).

I/We hereby confirm that all the references or sources of citations have been correctly
listed or presented and I/we clearly understand the serious consequence caused by any
intentional or unintentional misconduct.

This work is not made on any work of other students (past or present), and it has not
been submitted to any other courses or institutions before.

POI AMER
Signature: Poi Jin Voon Said Ismail Amer Aref Yaser Wong Man Kei

Date: 16th June 2023

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Contents

1 Introduction.............................................................................................................4

2 Methodology of simulation.....................................................................................5

3 References.............................................................................................................26

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1 Introduction
In an era where sustainable and efficient solutions are becoming increasingly vital,
membrane gas separation technology has emerged as a promising avenue for
addressing pressing challenges in multifarious industries, including the critical task of
carbon capture. With its ability to selectively separate different gases based on such as
molecular size, shape, and properties such as affinity, membrane gas separation offers
a cost-effective and environmentally friendly alternative to conventional separation
techniques, revolutionizing the field of carbon capture and contributing to the global
effort towards accomplishing the carbon neutrality goal by 2050 to combat climate
change. In recent years, the development of mixed matrix membranes (MMMs) has
further ameliorated the performance and selectivity of membrane gas separation,
making them highly suitable for CO2 removal applications (Ahmadi et al., 2018).
MMMs are fabricated by dispersing nanofillers, such as nanoparticles or nanotubes,
within a polymer matrix. This innovative combination enhances the CO 2 solubility in
the membrane matrix, thereby improving gas separation performance (Regmi et al.,
2022). The dispersion of nanofillers with superior CO 2 adsorption capacity into the
polymer matrix increases the adsorption sites available for CO 2 molecules, resulting
in higher CO2 uptake and elevated separation efficiency.

In this report, our focus is to study the adsorption capacity of two different zeolites,
namely Linde Type A (LTA) and (Faujasite) FAU zeolites, in the context of gas
separation for CO2 removal. Zeolites are crystalline materials with well-defined
nanoporous structures, making them excellent candidates for gas adsorption
applications. The LTA and FAU zeolites possess unique characteristics, rendering
them suitable for CO2 adsorption. LTA zeolites are known for their high surface area
and uniform pore structure, enabling efficient adsorption and separation of CO 2
molecules (Palomino et al. 2010). On the other hand, FAU zeolites possess larger
pores and a three-dimensional channel structure, which can accommodate larger CO 2
molecules and facilitate their adsorption (Yi et al., 2012). By analyzing the adsorption
isotherms of LTA and FAU zeolites under specific operating conditions, we can
compare their respective CO2 adsorption capacities and evaluate their performance for
gas separation.

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To perform this study, our team utilizes Material Studio 2021, a powerful simulation
software widely used in academic and research settings. Material Studio provides
advanced computational tools and molecular modelling techniques that enable us to
simulate the behaviour of zeolite-based mixed matrix membranes accurately. Through
molecular dynamics simulations and adsorption isotherm calculations, we can gain
valuable insights into the CO2 adsorption capacities of LTA and FAU zeolites,
facilitating a comprehensive comparison between the two zeolite materials. The
software allows us to explore various operating conditions to assess the performance
of these zeolite-based membranes under different scenarios. By leveraging the
contemplative analysis of the results obtained, our team aims to propose the most
suitable zeolite type and temperature for incorporating the zeolites as nanofillers in
the membrane matrix towards fabricating MMMs with propitious performance.

2 Methodology of Simulation
The methodology employed in this simulation study utilizing Material Studio 2021
encompasses a series of steps to investigate the CO 2 adsorption behaviour and
adsorption capacity of FAU and LTA zeolites. The following paragraphs provide a
detailed description of each step.

Initially, the molecular structure of CO2 is sketched using the molecular sketching tool
within Material Studio. Subsequently, Forcite geometry optimization is performed to
refine the initial CO2 structure as shown in Figure 1a. During the optimization,
simulation parameters such as force field selection and convergence criteria are
carefully chosen to ensure the generation of optimized CO 2 structures with stable and
energetically favourable conformations (Figure 2a-c). The COMPASS (Condensed-
phase Optimized Molecular Potentials for Atomistic Simulation Studies) forcefield is
selected for this simulation study due to its wide applicability, established reliability,
and comprehensive parameter set (Khalkhali et al., 2019). It accurately describes the
interatomic interactions, including covalent bonds, angle bending, torsional rotations,
and van der Waals/electrostatic interactions, enabling an accurate representation of
the CO2-zeolite system. By choosing the COMPASSIII forcefield, this study benefits
from its robust and validated performance, enhancing the reliability and accuracy of
the simulation results. The choice of a "medium" simulation quality in this report is
justified by its ability to strike a balance between computational efficiency and
accuracy. It provides a reasonable level of precision to capture essential features and

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behaviour of the CO2-zeolite system while minimizing computational resources and

time. The status of CO2 geometry optimization is demonstrated in Figure 4.

To proceed with the study, the crystal structures of FAU and LTA zeolites are
imported from Material Studio databases as shown in Figure 5. The imported zeolite
structures are subjected to Forcite geometry optimization simulations. This
optimization process aims to achieve structurally stable zeolite conformations with
minimized energy. Parameters, including forcefield selection and convergence
criteria, are fine-tuned to ensure accurate optimization results as shown in Figure 2.
The status of the geometry optimization is shown in Figure 6. Following the geometry
optimization, molecular dynamics simulations are carried out for the optimized FAU
and LTA zeolite structures in the NVE ensemble as shown in Figure 3. These
simulations employ parameters such as temperature, time step, ensemble type, and
simulation duration to capture the dynamic behaviour, structural stability, and
thermodynamic properties of the zeolite systems under specified operating conditions.
The selection of a "fine" simulation quality is justified by the need for higher accuracy
and precision in capturing the intricacies of the CO 2-zeolite system. By utilizing a
"fine" simulation quality, the simulations can achieve more detailed and refined
results, allowing for a more comprehensive understanding of the CO 2 adsorption
behaviour in FAU and LTA zeolites. The simulations provide insights into the
mobility and interaction of atoms within the zeolite framework.

To evaluate the CO2 adsorption capacity of FAU and LTA zeolites, Forcite sorption
simulations are performed at temperatures of 298.15 and 423.15 K for both as shown
in Figure 7 and Figure 8. These simulations involve the interaction of CO2 molecules
with the optimized zeolite structures. The sorption process considers the adsorption
behaviour and affinity between CO2 and the zeolite framework. By analyzing the
results, valuable information is obtained regarding the adsorption capacity and
behaviour of CO2 in FAU and LTA zeolites. The simulation results, specifically the
"total fugacity" and "CO2 average loading" values, are extracted for both zeolites.
These results are transferred to an Excel spreadsheet for further analysis. In the
spreadsheet, a comparison is made between the adsorption capacities of FAU and
LTA zeolites based on the extracted data. Additionally, a Langmuir isotherm is
constructed using the data to depict the equilibrium adsorption behaviour, allowing

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for a deeper understanding of the CO 2 adsorption characteristics of FAU and LTA

zeolites.

By following this comprehensive methodology, the CO 2 adsorption behaviour and

capacity of FAU and LTA zeolites can be thoroughly investigated. The utilization of
Material Studio for simulations and subsequent data analysis in Excel provides a
robust framework for the evaluation and potential optimization of zeolite-based
materials for CO2 capture and separation applications at the most suitable temperature
proposed.

Figure 1: CO2 structures: (a) sketched on the left and (b) optimized on the right.

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(a) (c)

(b)

Figure 2: Forcite Geometry Optimization settings.

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(a)

(b)

(c)

Figure 3: Forcite dynamics settings.

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Figure 4: Geometry optimization status for CO2.

(a) (a)

Figure 5: Imported structures of (a) FAU and (b) LTA.

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(a) (b)

Figure 6: Geometry optimization status of (a) FAU and (b) LTA.

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(a)

(b)

Figure 7: Sorption input settings for (a) FAU and (b) LTA.

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(a) (b)

(c) (d)

Figure 8: Sorption settings (a) Setup, (b) Energy, (c) 298.15K and (d) 423.15K.

3.0 Discussion

3.1 Comparison Study on Adsorption Capacity of LTA and FAU Zeolites

At Temperature of 150 ℃

Table 1. Tabulated result for LTA zeolite at 150 ℃

CO2 CO2 average Volume of Adsorption capacity (cm3

fugacity loading sorbate (cm3) sorbate /cm3 sorbent)
(Pa)
101.330 4.983 1.855E-19 12.448
130.868 6.123 2.280E-19 15.296
169.018 7.631 2.841E-19 19.062

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218.287 9.560 3.559E-19 23.881

281.920 11.801 4.394E-19 29.479
364.101 14.297 5.323E-19 35.713
470.239 17.445 6.495E-19 43.577
607.318 21.034 7.831E-19 52.542
784.355 24.921 9.279E-19 62.251
1010.000 30.162 1.123E-18 75.343

Table 2. Tabulated result for FAU zeolite at 150 ℃

CO2 CO2 average Volume of Adsorption capacity (cm3

fugacity loading sorbate (cm3) sorbate /cm3 sorbent)
(Pa)
101.330 4.631 1.724E-19 10.999
130.868 5.656 2.106E-19 13.433
169.018 6.814 2.537E-19 16.182
218.287 8.131 3.027E-19 19.310
281.920 10.064 3.747E-19 23.902
364.101 12.184 4.536E-19 28.935
470.239 14.845 5.527E-19 35.256
607.318 17.786 6.622E-19 42.239
784.355 21.313 7.935E-19 50.615
1010.000 25.852 9.626E-19 61.397

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Adsorption Capacity versus Fugacity (150 C)

80.000
(cm3 sorbate/cm3 sorbent)
Adsorption capacity, q
70.000
60.000
50.000
40.000 FAU
LTA
30.000
20.000
10.000
0.000
0.000 200.000 400.000 600.000 800.000 1000.000 1200.000
Fugacity

Figure 1. Graph of adsorption capacity versus fugacity of two different zeolites at 150
℃

Firstly, the tabulated result for the CO2 adsorption capacity of two different zeolites –
LTA and FAU at operating temperature of 150 ℃ is demonstrated in Table 1 and
Table 2 respectively. The data of CO 2 average loading at different CO2 fugacity is
directly obtained from the results of Sorption Task in Material Studio 2021. The
volume of sorbate (CO2) at standard temperature and pressure (STP) condition is
calculated by applying Eq. 1 below. Following this, the CO 2 adsorption capacity (q) of
the LTA and FAU zeolite at different fugacity can be computed using Eq. 2, where
the volume of the zeolites sorbent applied in this equation are having values of
14905.1 A3 (equivalent to 1.49051× 10-20 cm3) and 15677.6 A3 (equivalent to 1.56776
× 10-20 cm3) for LTA zeolite and FAU zeolite respectively.

Volume of sorbate at STP ( cm3 )

Number of CO 2 gas molecules

¿ × Molar volume at STP [Eq. 1]
Number of molecules∈one mole

CO2 average loading 3

¿ 23
mol × 22414 cm /mol
6.02× 10

Volume of sorbate ( cm3 )

Adsorption capacity , q= [Eq. 2]
Volume of sorbent ( cm3 )

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In order to offer a clearer visualization for comparing the adsorption capacity of the
CO2 sorbate among these two zeolites sorbent, a graph of CO 2 adsorption capacity
versus fugacity has been plotted. Herein, as shown in Figure 1, it is clearly witnessed
that the LTA zeolite possesses a higher CO 2 adsorption capacity in comparison to the
FAU zeolite at all ranges of pressure (from 101.330 to 101.000 Pa). For example, at
CO2 fugacity of 281.920 Pa, the CO2 adsorption capacity of LTA zeolite is 29.479 cm 3
sorbate/cm3 sorbent, which is much higher than the FAU zeolite counterpart that
demonstrates a value of 23.902 cm 3 sorbate/cm3 sorbent, thus establishing a
considerably large difference with value of around 5.577 cm 3 sorbate/cm3 sorbent.
Intriguingly, the difference in CO2 adsorption capacity is further elevated between
these two zeolites when the fugacity is increased, where the LTA zeolites attains the
prowess of possessing 75.343 cm3 sorbate/cm3 sorbent at fugacity of 1010 Pa, which
is 13.947 cm3 sorbate/cm3 sorbent higher than the LTA zeolite. In short, at an
operating temperature of 150 ℃, our team proposes that the LTA zeolite to be a more
promising sorbent for the fabrication of a more effective mixed matrix membrane for
gas separation. This is assigned to the higher CO 2 adsorption capacity of the LTA
zeolite at all range of the fugacity as exemplified in Figure 1. This means that the
dispersion of LTA zeolite as nanofillers into the polymer matrix will yield a mixed
matrix membrane with a more exceptional CO2 solubility, thus resulting in a more
propitious and superior gas separation performance.

At Temperature of 25 ℃

Table 3. Tabulated result for LTA zeolite at 25 ℃

CO2 CO2 average Volume of Adsorption capacity (cm3

fugacity loading sorbate (cm3) sorbate /cm3 sorbent)
(Pa)
101.330 41.285 1.537E-18 103.130
130.868 51.291 1.910E-18 128.124
169.018 57.617 2.145E-18 143.926
218.287 65.113 2.424E-18 162.649
281.920 69.951 2.604E-18 174.735
364.101 74.753 2.783E-18 186.732
470.239 78.219 2.912E-18 195.388

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607.318 84.628 3.151E-18 211.399

784.355 86.671 3.227E-18 216.503
1010.000 88.012 3.277E-18 219.851

Table 4. Tabulated result for FAU zeolite at 25 ℃

CO2 CO2 average Volume of Adsorption capacity (cm3

fugacity loading sorbate (cm3) sorbate /cm3 sorbent)
(Pa)
101.330 26.602 9.905E-19 63.178
130.868 33.532 1.248E-18 79.634
169.018 43.413 1.616E-18 103.102
218.287 53.056 1.975E-18 126.001
281.920 64.588 2.405E-18 153.390
364.101 70.868 2.639E-18 168.303
470.239 78.641 2.928E-18 186.764
607.318 85.027 3.166E-18 201.930
784.355 89.026 3.315E-18 211.427
1010.000 93.544 3.483E-18 222.157

Adsorption Capacity versus Fugacity (25 C)

250.000
(cm3 sorbate/cm3 sorbent)
Adsorption capacity, q

200.000

150.000
FAU
LTA
100.000

50.000

0.000
0.000 200.000 400.000 600.000 800.000 1000.0001200.000
Fugacity

Figure 2. Graph of adsorption capacity versus fugacity of two different zeolites at 25

℃

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To further verify our zeolite selection supported by simulation result obtained at

operating temperature of 150 ℃, our team has performed another set of simulation to
study and evaluate the adsorption of these two different zeolites at an operating
temperature of 25 ℃. The tabulated result for the CO 2 adsorption capacity of two
different zeolites – LTA and FAU at operating temperature of 25 ℃ is unveiled in
Table 3 and Table 4 respectively. Similarly, a graph of CO2 adsorption capacity versus
fugacity is presented to ease the comparison of zeolite sorbent at 25 ℃. It can be
observed that across the CO2 fugacity of 101.330 to 784.355 Pa, the adsorption
capacity of LTA zeolite is superior when compared to the FAU zeolite counterpart.
However, it is worthwhile to note that at CO 2 fugacity of 1010 Pa, the adsorption
capacity of the FAU zeolite outperforms that of the LTA zeolite, but the difference in
adsorption capacity between these two zeolites at such high pressure can be assumed
to be negligible since the difference is considerably small (2.3 cm 3 sorbate/cm3
sorbent).

As a whole, this validates and further supports that the LTA zeolite possesses more
excellent adsorption capacity regardless of the operating temperature, thus suggesting
the LTA zeolite to be a more suitable sorbent for fabrication of mixed matrix
membrane for CO2 removal.

Amer

Table 1. Results for the CO2 adsorption on LTA at 150 ℃ as obtained from material
studio 2021

CO2 Co2 cm3(stp) q 1/c 1/q C Log(C Log

fugacity avera ( cm3 ( cm3/ ( cm3 ( ) (q)
(kpa) ge gas/c mol) sorbe mol/cm3
loadin m3 nt/cm )
g sorbe 3gas)
nt)
101.330 4.983 1.85535 12.44 34718. 0.080 2.88027 -4.541 1.09
E-19 8 929 E-05 5
130.868 6.123 2.27988 15.29 26882. 0.065 3.71989 -4.429 1.18
E-19 6 490 E-05 5
169.018 7.631 2.84123 19.06 20814. 0.052 4.80427 -4.318 1.28

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E-19 2 821 E-05 0

218.287 9.560 3.55944 23.88 16116. 0.042 6.20475 -4.207 1.37
E-19 1 690 E-05 8
281.920 11.80 4.39387 29.47 12478. 0.034 8.01348 -4.096 1.47
1 E-19 9 978 E-05 0
364.101 14.29 5.32304 35.71 9662.3 0.028 0.000103 -3.985 1.55
7 E-19 3 38 495 3
470.239 17.44 6.49522 43.57 7481.4 0.023 0.000133 -3.874 1.63
5 E-19 7 43 664 9
607.318 21.03 7.83149 52.54 5792.8 0.019 0.000172 -3.763 1.72
4 E-19 2 00 628 1
784.355 24.92 9.27856 62.25 4485.3 0.016 0.000222 -3.652 1.79
1 E-19 1 03 95 4
1010.00 30.16 1.123E- 75.34 3472.9 0.013 0.000287 -3.541 1.87
0 2 18 3 21 942 7

Figure X: Langmuir isotherm fitting for LTA zeolite at 150 c

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Figure X: Freundlich isotherm fitting for LTA zeolite at 150 c

Both Langmuir and Freundlich isotherm equations are represented in Eq(1)and

Eq(2) below respectively :

From equation of the linear fitting of Figure X and by comparing it to Eq(1) ,

Langmuir isotherm parameters K and qT cane be calculated as below :

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similarly , From equation of linear the fitting of Figure X and by comparing it to

Eq(2) , Freundlich isotherm parameters K and n cane be calculated as below :

In conclusion, the Langmuir isotherm provides a better representation of the data

compared to the Freundlich isotherm, as evidenced by the higher coefficient of
determination (R2) value. The R2 value obtained from the linear fitting of the data
using the Langmuir equation is 0.9991, while the R 2 value for the Freundlich isotherm
is 0.9984.

The higher R2 value for the Langmuir isotherm indicates a closer fit between the
experimental data and the predicted values of the Langmuir model. It suggests that the
Langmuir isotherm equation better captures the adsorption behaviour and describes
the relationship between the adsorbate concentration and the surface coverage on the
adsorbent in this case, LTA zeolite.

Now, let’s compare the result of Langmuir isotherm for the CO 2 adsorption capacity
on LTA zeolite when the CO2 flue gas is cooled to 25 C as suggested by (reference) .
Below table present the results for the CO 2 adsorption on LTA as obtained from
material studio 2021

CO2 Co2 cm3(stp) q ( cm3 1/c 1/q ( cm3

fugacity averag gas/cm3 ( sorbent/cm3gas
(kpa) e sorbent) cm3/mo )
loading l)

101.33 41.285 1.54E-18 103.1297 24450.5 0.009696521

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362 771 2798

130.8684 51.291 1.91E-18 128.1242 18931.7 0.007804922

218 271 816 7869

169.0175 57.617 2.15E-18 143.9262 14658.6 0.006948003

055 182 453 7096

218.2873 65.112 2.42E-18 162.6494 11350.0 0.006148191

207 549 801 4998

281.9196 69.950 2.60E-18 174.7351 8788.22 0.005722947

404 733 399 0631

364.1012 74.753 2.78E-18 186.7322 6804.62 0.005355261

377 48 789 3943

470.2393 78.218 2.91E-18 195.3881 5268.74 0.005118018

602 638 549 6536

607.3175 84.628 3.15E-18 211.3992 4079.53 0.004730385

066 289 989 3313

784.3549 86.671 3.23E-18 216.5025 3158.73 0.004618883

16 243 457 841

1.01E+0 88.011 3.28E-18 219.8506 2445.77 0.004548542

3 586 882 69

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Figure X: Langmuir isotherm fitting for LTA zeolite at 25℃

From equation of the linear fitting of Figure X and by comparing it to Eq(1) ,

Langmuir isotherm parameters K and qT cane be calculated as below :

The data clearly indicates that the equilibrium constant at 25°C is significantly higher
(19000) than that at 150°C (3350). This disparity in equilibrium constants implies
that, at 25°C, there is a greater concentration of adsorbed species in relation to the
unabsorbed species, indicating stronger binding or a higher adsorption capacity. This
observation aligns with the understanding that a larger equilibrium constant signifies a
more favorable adsorption process, where the adsorbate molecules have a greater
tendency to bind to the adsorbent surface at lower temperatures (Doran, 2013). Tan et
al. (2012) provided further insights into the impact of temperature on the absorption
process. They attributed this effect to the thermodynamics of the exothermic CO 2
absorption system. According to their findings, higher temperatures can lead to the
occurrence of reversible reactions, influencing the overall absorption process.
Additionally, the increase in temperature can raise the CO 2 vapor pressure over the
absorbent, causing a reduction in the physical solubility of CO2 within the matrix.

The experimental findings reported by Boscherini et al. (2021) demonstrate a decrease

in the equilibrium CO2 capacity of the solid adsorbent as the temperature increases.
This observation suggests a negative adsorption enthalpy, indicating that the
adsorption process is less favorable at higher temperatures.

Additionally, in Figure X below, it can be observed that at a constant pressure of 0.6

atm, reducing the temperature of the incoming CO 2 stream from 75°C to 35°C has led
to a significant improvement in CO2 adsorption on the solid adsorbent. The adsorption
capacity, measured in mmol CO2/g solid adsorbent, has increased by approximately
150%.

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Figure X : The impact of temperature and pressure on the absorption capacity of

CO2 on solid adsorbent in mmol CO2 / g solid adsorbent (Boscherini et al., 2021).

Eventually , the available information suggests that introducing a cooling process for
the flue gas prior to its entry into the membrane separation unit could be crucial for
attaining enhanced adsorption outcomes. Lowering the temperature through cooling
plays a vital role in improving the adsorption process. As previously discussed, this
temperature reduction facilitates stronger binding between the adsorbent and the
adsorbate, thereby increasing the adsorption capacity. Furthermore, by decreasing the
temperature, it becomes possible to alleviate the adverse impact of reversible
reactions that might impede the adsorption process, resulting in more favourable
conditions for adsorption. Implementing a cooling mechanism before introducing the
flue gas to the membrane separation unit holds the potential to significantly augment
the overall efficiency of the adsorption process.

Conclusion:

The CO2 adsorption capacity of LTA and FAU zeolites for gas separation was
analyzed in this work. Using Martial Studio 2021, specific values of the CO 2
adsorption capacity for each zeolite were obtained at different pressure ranges (101.33

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Pa to 1010 Pa) and two temperatures (150°C and 25°C). The results showed that the
LTA zeolite exhibited a higher CO 2 adsorption capacity compared to the FAU zeolite
across most pressure ranges at both temperatures.
Based on these findings, it was concluded that the LTA zeolite is a more suitable
sorbent for the fabrication of mixed matrix membranes for CO 2 removal. The higher
CO2 adsorption capacity of the LTA zeolite suggests its potential for more efficient
and effective separation of CO2 from gas mixtures, making it a promising material for
applications in carbon capture and storage or other CO2 removal processes.

Additionally, the data obtained on the CO 2 adsorption capacity for both LTA and
FAU zeolites were fitted to both the Langmuir and Freundlich isotherm models. The
analysis revealed that the Langmuir isotherm model offered a more accurate
representation of the data in comparison to the Freundlich isotherm model. This
conclusion was supported by the higher coefficient of determination (R 2) value
obtained for the Langmuir isotherm model, indicating a better fit to the experimental
data.

To investigate the necessity of cooling flue gas before it enters the membrane
separation unit, an experiment was conducted considering the release temperature of
the flue gas at approximately 150 °C. The Langmuir isotherm parameters, specifically
the equilibrium constant (K), were compared for LTA zeolite at both 150 °C and 25
°C. The analysis revealed a significant disparity in the equilibrium constants between
the two temperatures. The equilibrium constant at 25 °C was found to be considerably
higher than that at 150 °C. This contrast suggests that at 25 °C, there is a higher
concentration of adsorbed species compared to unabsorbed species, indicating
stronger binding or a higher adsorption capacity of the zeolite at lower temperatures.
This observation can be explained by the fact that higher temperatures can induce
reversible reactions, thereby influencing the overall absorption process. Additionally,
elevated temperatures can increase the CO2 vapor pressure over the absorbent,
leading to a decrease in the physical solubility of CO2 within the zeolite matrix.

Based on these findings, it was concluded that implementing a cooling process for the
flue gas prior to its introduction into the LTA zeolite mixed matrix membrane
separation unit could be crucial for achieving improved adsorption performance. By

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reducing the temperature of the flue gas, the zeolite's adsorption capacity can be
enhanced, resulting in more effective CO2 removal from the gas mixture.

3 References
Ahmadi, M., Janakiram, S., Dai, Z., Ansaloni, L. & Deng, L. (2018). Performance of
Mixed Matrix Membranes Containing Porous Two-Dimensional (2D) and Three-
Dimensional (3D) Fillers for CO2 Separation: A Review. Membranes, 50.
https://doi.org/10.3390/membranes8030050

Regmi, C., Azadmanjiri, J., Mishra, V., Sofer, Z., Ashtiani, S. & Friess, K. (2022).
Cellulose Triacetate-Based Mixed-Matrix Membranes with MXene 2D Filler—
CO2/CH4 Separation Performance and Comparison with TiO2-Based 1D and 0D
Fillers. Membranes, 917. https://doi.org/10.3390/membranes12100917

Palomino, M., Corma, A., Rey, F., & Valencia, S. (2010). New Insights on CO2−
Methane separation using LTA zeolites with different Si/Al ratios and a first
comparison with MOFs. Langmuir, 26(3), 1910-1917.
https://doi.org/10.1021/la9026656

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Appendices

Appendix A

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Screenshot below this can remove if the results and discussions don’t need them

FAU

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298

423

LTA

298

423

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