Modeling of gas permeation through mixed matrix membranes using a comprehensive computational method

Pakizeh, Majid; Ofoghi, Salman; Shooshtari, Seyed Heydar Rajaee

doi:10.1007/s11814-016-0166-7

Cited by 7 publications

(5 citation statements)

References 31 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Similar observations have previously been reported for the modication of other theoretical models. For example, Pakizeh et al 44 used a modied Maxwell model to predict the performance of zeolite 4A/PVAc MMM for the separation of oxygen from nitrogen. They were able to signicantly improve the prediction of the gas separation performance for the mentioned membrane by applying a partial clogging factor and a polymer chain hardening factor within the Maxwell model.…”

Section: Validation Of Modelling Resultsmentioning

confidence: 99%

Superior performance of surface-treated NaX@Pebax-1657 membranes for O₂/N₂ separation

Maleh

Raisi

2020

RSC Adv.

View full text Add to dashboard Cite

show abstract

Section: Validation Of Modelling Resultsmentioning

confidence: 99%

Superior performance of surface-treated NaX@Pebax-1657 membranes for O₂/N₂ separation

Maleh

Raisi

2020

RSC Adv.

View full text Add to dashboard Cite

show abstract

“…The users will also have the possibility to model the gas permeation through various hybrid membranes applying other models such as Bruggeman, Lewis−Nielsen, Pal, modified Maxwell's model or Felske model [9,19,28,29,[34][35][36][42][43][44][45][46][47].…”

Section: Resultsmentioning

confidence: 99%

“…However, this expression could be modified to take into account the nonideal morphology of these membranes exhibiting various types of interfacial defects, such as pore blocking, interfacial voids and polymer chain stiffening [33][34][35][36][37][38][39][40][41].…”

Section: Maxwell Modelmentioning

confidence: 99%

Modeling of Gas Permeation through Mixed-Matrix Membranes Using Novel Computer Application MOT

Rybak

Sysel

2018

Applied Sciences

View full text Add to dashboard Cite

Abstract:The following article proposes a modern computer application MOT (Membrane Optimization Tool) for modeling of gas transport processes through mixed-matrix membranes (MMMs). The current version of the application is based on the Maxwell model, which can be successfully used to model gas transport through the simplest types of hybrid membranes without any defects. The application has been verified on the example of four types of hybrid membranes, consisting of various types of polymer matrix, such as: poly (vinyl acetate), 2, 2 -BAPB + BPADA, Ultem, hyperbranched polyimide (ODPA-MTA) and zeolite 4A. The average absolute relative error (AARE) and root-mean-square error (RMSE) were calculated in order to compare the theoretical MOT-predicted results with the experimental results. It was found that the AARE ranges from 29% to 36%, while the RMSE is in the range of 10% to 29%. The article presents also the comparison of MOT-predicted data obtained with Maxwell and Bruggeman models. To obtain more accurate reproduction of experimental results, further versions of the proposed application will be extended with next-generation permeation models (Lewis-Nielsen, Pal, modified Maxwell or Felske models), allowing for the description of transport in more complex systems with the possibility of taking into account possible defects.

show abstract

“…The drawbacks can be overcame by incorporating them into the polymer matrix. However, most of the polymers are incompatible with the MOF particles and are difficult to achieve uniform dispersion of the MOF in the MMMs [4,10,[15][16][17][18]. The lack of strong interface between the MOF and polymer can cause the formation of agglomeration of the particles and nonselective interfacial voids.…”

Section: Introductionmentioning

confidence: 99%

“…On the other side, high filler loadings can result in a brittle and rigid behavior of MMMs and a reduction of mechanical properties. Besides these issues, the polymer chains can penetrate the pores of MOF fillers, partially blocking the pore entrance and thus reducing gas permeability of the membranes [15,17,19].…”

Section: Introductionmentioning

confidence: 99%

A Combined Experimental and First-Principle Calculation (DFT Study) for In Situ Polymer Inclusion Membrane-Assisted Growth of Metal-Organic Frameworks (MOFs)

Darvishi

Pakizeh

2020

International Journal of Polymer Science

View full text Add to dashboard Cite

A simple yet effective strategy was developed to prepare a metal-organic framework- (MOF-) based asymmetric membrane by depositing the Zeolitic imidazolate framework-8 (Zif-8) layer on the aminosilane-functionalized surface of a polymer inclusion membrane via an in situ growth process. During the extraction of the ligand molecules from the source to stripping compartment, metal ions react with ligand, and layers of Zif-8 were gradually grown onto aminosilane-modified polymer inclusion membrane (PIM). The properties of the surface-grown Zif-8 nanocrystalline layer were well characterized by powder X-ray diffraction, adsorption-desorption analysis, and scanning electron microscopy. The potential use of these Zif-8-supported PIM membranes for the separation of gases N2, CH4, and CO2 was evaluated at two temperatures (25 and 50°C) and pressures (1, 3, and 5 bar), by comparing the permeability and selectivity behavior of these membranes with neat PIM. The gas permeability of both pure PIM (PCO2=799.2 barrer) and PIM-co-MOF (PCO2=675.8 barrer) increases with the temperature for all three gases, and the permeation rate order was CO2 > CH4 > N2. The results showed that the presence of a layer of Zif-8 on the surface of the polymer inclusion membranes can get a slightly reduced permeability (~21%) but an enhanced selectivity of up to ~70% for CO2/CH4 and ~34% for CO2/N2. In the case of both membrane types, the ideal permselectivity decreases with the temperature, but this decrease was slightly more pronounced for the case of PIM-co-MOF. To understand more details about the electronic structure and optical and adsorption properties of Zif-8 and M+Zif-8 (M=N2,CH4,and CO2) compounds, the periodic plane-wave density functional theory (DFT) calculations were used. The electronic band structures and density of states for pure Zif-8 showed that this compound is metallic. Also, using DFT, the formation energy of M+Zif-8 compounds was calculated, and we showed that the CO2+Zif-8 composition is more stable than other compounds. This result suggests that the tendency of the Zif-8 compound to absorb the CO2 molecule is higher than that of other molecules. Confirming these results, DFT optical calculations showed that the affinity of the CO2+Zif-8 composition to absorb infrared light was greater than that of the other compounds.

show abstract

Modeling of gas permeation through mixed matrix membranes using a comprehensive computational method

Cited by 7 publications

References 31 publications

Superior performance of surface-treated NaX@Pebax-1657 membranes for O₂/N₂ separation

Superior performance of surface-treated NaX@Pebax-1657 membranes for O₂/N₂ separation

Modeling of Gas Permeation through Mixed-Matrix Membranes Using Novel Computer Application MOT

A Combined Experimental and First-Principle Calculation (DFT Study) for In Situ Polymer Inclusion Membrane-Assisted Growth of Metal-Organic Frameworks (MOFs)

Contact Info

Product

Resources

About

Modeling of gas permeation through mixed matrix membranes using a comprehensive computational method

Cited by 7 publications

References 31 publications

Superior performance of surface-treated NaX@Pebax-1657 membranes for O2/N2 separation

Superior performance of surface-treated NaX@Pebax-1657 membranes for O2/N2 separation

Modeling of Gas Permeation through Mixed-Matrix Membranes Using Novel Computer Application MOT

A Combined Experimental and First-Principle Calculation (DFT Study) for In Situ Polymer Inclusion Membrane-Assisted Growth of Metal-Organic Frameworks (MOFs)

Contact Info

Product

Resources

About

Superior performance of surface-treated NaX@Pebax-1657 membranes for O₂/N₂ separation

Superior performance of surface-treated NaX@Pebax-1657 membranes for O₂/N₂ separation