Separation of noble gases using CHA-type zeolite membrane: insights from molecular dynamics simulation

Hasanzadeh, Amir; Azamat, Jafar; Pakdel, Siamak; Erfan-Niya, Hamid; Khataee, Alireza

doi:10.1007/s11696-020-01139-9

Cited by 22 publications

(7 citation statements)

References 30 publications

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“…Figure shows the density map profile of the studied molecules at 4 MPa and 298 K along the z -axis of the MD simulation box. The blue spots in the z -direction indicate the long-time presence of the molecules . From Figure a, the blue spots show that although CO 2 molecules move into the pores of the membrane’s first cage by increasing the applied pressure, they are stuck in the first cage and cannot transfer across the channels of the membrane.…”

Section: Resultsmentioning

confidence: 97%

“…The blue spots in the z-direction indicate the long-time presence of the molecules. 10 From Figure 7a, the blue spots show that although CO 2 molecules move into the pores of the membrane's first cage by increasing the applied pressure, they are stuck in the first cage and cannot transfer across the channels of the membrane. Therefore, they occlude the entrance of the first cage of the membrane and prevent N 2 gas molecules from entering the first cage.…”

Section: Resultsmentioning

confidence: 99%

“…Zeolites, natural or synthetic, are wonderful materials because of their structural nanopores. Actually, the size of zeolite pores is at the molecular level, which makes them a suitable candidate for gas separation applications. − Thanks to their wonderful chemical and mechanical features, zeolites have shown an effective performance for gas separation, and now they are an interesting topic of many theoretical and experimental studies. − Compared to natural zeolites, synthetic ones are widely used in membrane-based separation technology because of their regular particle size and high purity . PWN (PST-29) is a new type of zeolite family, which consists of five building units including lta , d 8 r , pau , t - plg , and t - oto .…”

Section: Introductionmentioning

confidence: 99%

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Theoretical Study of CO₂/N₂ Gas Mixture Separation through a High-Silica PWN-type Zeolite Membrane

Mohammadzadeh

Pakdel

Azamat

et al. 2022

Ind. Eng. Chem. Res.

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PWN is classified as a member of the second generation of the RHO zeolite family, which is extended by embedding isoreticular structures. Here, we report the performance of a pure silica PWN-type (Si-PWN) zeolite membrane for separation of nitrogen (N 2 ) and carbon dioxide (CO 2 ) gas molecules using molecular dynamics simulations. The simulations were performed at different temperatures and applied pressure up to 10 MPa. It is found that the N 2 molecules can easily penetrate through Si-PWN, whereas no CO 2 molecule passage was seen owing to the strong van der Waals (vdW) interactions between CO 2 molecules and the Si-PWN membrane. Hence, the results suggested that Si-PWN has a very high selectivity of N 2 over CO 2 . Furthermore, the best N 2 permeance of 7.24 × 10 5 GPU across the membrane was obtained at 348 K and 0.25 MPa, which indicates the remarkable performance of Si-PWN in N 2 /CO 2 separation.

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Section: Resultsmentioning

confidence: 97%

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Theoretical Study of CO₂/N₂ Gas Mixture Separation through a High-Silica PWN-type Zeolite Membrane

Mohammadzadeh

Pakdel

Azamat

et al. 2022

Ind. Eng. Chem. Res.

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“…The excessive amount of carbon dioxide (CO2) emitted into the atmosphere should be reduced to decrease global warming, which is threatening human health and the environment [1][2][3][4]. One way of removing the carbon dioxide from the flue gas is to use membrane technology to separate and capture the CO2 from nitrogen (N2) [5][6][7].…”

Section: Introductionmentioning

confidence: 99%

Theoretical models for gas separation prediction of mixed matrix membranes: effects of the shape factor of nanofillers and interface voids

Chehrazi

2023

Journal of Polymer Engineering

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In this work, a new model is developed by modifying the existing Maxwell–Wagner–Sillars (MWS) model to predict the gas separation properties of mixed matrix membranes (MMMs). The new modified MWS model, for the first time, provides the simultaneous exploration of the role of nanofillers/matrix interface voids and the exact geometrical shape of nanofillers in predicting the gas separation properties of MMMs. To unveil the crucial role of nanofillers/matrix interface voids, a mixed matrix membrane is considered a three-component system composed of the polymer matrix as the continuous component, nanofillers as the dispersed component and the interface voids between the two components. Moreover, the new model elucidates the role of the exact ellipsoidal shape of nanofillers within the membrane on the gas separation of MMMs by considering the shape factor of nanofillers. The newly developed modified MWS model is accurately able to predict the gas permeation of MMMs with a lower average absolute relative error (%AARE) of around 8% compared with the around 30% for conventional models such as the Maxwell model, Bruggeman model, Lewis–Nielsen model and Pal model and even compared with the modified Maxwell model (∼24%).

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“…Researchers have reported it in a variety of applications, including catalysts [8,9], heat and thermo-chemical storage materials [10,11], and synthesized as gas separation membranes for natural gas sweetening [6,12,13] , H 2 enrichment [14,15], and noble gases collection [16,17].…”

Section: Introductionmentioning

confidence: 99%

Synthesis of SAPO-34 Nanoplates with High Si/Al Ratio and Improved Acid Site Density

et al. 2021

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Two-dimensional SAPO-34 molecular sieves were synthesized by microwave hydrothermal process. The concentrations of structure directing agent (SDA), phosphoric acid, and silicon in the gel solution were varied and their effect on phase, shape, and composition of synthesized particles was studied. The synthesized particles were characterized by various techniques using SEM, XRD, BET, EDX, and NH3-TPD. Various morphologies of particles including isotropic, hyper rectangle, and nanoplates were obtained. It was found that the Si/Al ratio of the SAPO-34 particles was in a direct relationship with the density of acid sites. Moreover, the gel composition and preparation affected the chemistry of the synthesized particles. The slow addition of phosphoric acid improved the homogeneity of synthesis gel and resulted in SAPO-34 nanoplates with high density of acid sites, 3.482 mmol/g. The SAPO-34 nanoplates are expected to serve as a high performance catalyst due to the low mass transfer resistance and the high density of active sites.

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Separation of noble gases using CHA-type zeolite membrane: insights from molecular dynamics simulation

Cited by 22 publications

References 30 publications

Theoretical Study of CO₂/N₂ Gas Mixture Separation through a High-Silica PWN-type Zeolite Membrane

Theoretical Study of CO₂/N₂ Gas Mixture Separation through a High-Silica PWN-type Zeolite Membrane

Theoretical models for gas separation prediction of mixed matrix membranes: effects of the shape factor of nanofillers and interface voids

Synthesis of SAPO-34 Nanoplates with High Si/Al Ratio and Improved Acid Site Density

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Separation of noble gases using CHA-type zeolite membrane: insights from molecular dynamics simulation

Cited by 22 publications

References 30 publications

Theoretical Study of CO2/N2 Gas Mixture Separation through a High-Silica PWN-type Zeolite Membrane

Theoretical Study of CO2/N2 Gas Mixture Separation through a High-Silica PWN-type Zeolite Membrane

Theoretical models for gas separation prediction of mixed matrix membranes: effects of the shape factor of nanofillers and interface voids

Synthesis of SAPO-34 Nanoplates with High Si/Al Ratio and Improved Acid Site Density

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Theoretical Study of CO₂/N₂ Gas Mixture Separation through a High-Silica PWN-type Zeolite Membrane

Theoretical Study of CO₂/N₂ Gas Mixture Separation through a High-Silica PWN-type Zeolite Membrane