Modeling Permeation through Mixed-Matrix Membranes: A Review

Monsalve-Bravo, Gloria M.; Bhatia, Suresh K.

doi:10.3390/pr6090172

Cited by 63 publications

(64 citation statements)

References 188 publications

(667 reference statements)

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“…In the proposed model, for precise evaluation of the gas transport through MMMs, the effective diffusion coefficient is utilized . In this mechanism, the transport of permeate gas molecules included dissolving (adsorb) the feed side, diffusing across the membrane, and then releasing (desorb) to the permeate side …”

Section: Methodsmentioning

confidence: 99%

A new permeation model in porous filler–based mixed matrix membranes for CO₂ separation

2019

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In this paper, a novel comprehensive permeation model for mixed matrix membranes (MMMs) is introduced. This model shows the importance of understanding and developing a more reliable model for the permeation behavior of MMMs containing porous filler nanoparticles. A new method is established to provide a more precise/large‐scale three‐dimensional MMMs geometry. The required number of spherical porous fillers in random/nonuniform positions in the polymer matrix is calculated. Interfacial equilibrium constant (K) at the polymer/filler interfaces was adjusted as the concentration ratio of the diffusing penetrants (C2 and C1) at the interface, respectively. In this case, the K values are changed by varying the intended gaseous concentration due to their permeation through the MMM. Hence, its effect on penetrants effective diffusion coefficient was examined. Then, the obtained results were evaluated with similar experimental data, which showed much consistency. Therefore, the accurate calculation method for MMMs permeability was governed for the entire range of the operating pressures in MMMs. The results showed that the permeability of MMMs increases with increasing filler particle size. On the other hand, variations that occur in the MMM permeability at various particle size were much more distinct at higher loadings. Moreover, some well‐known analytical permeation models were used to compare and validate the model's permeability results. It can be concluded that this model provides a method for more precise and realistic design of MMMs as well as to better construe the large number of related experimental data. © 2019 Society of Chemical Industry and John Wiley & Sons, Ltd.

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Section: Methodsmentioning

confidence: 99%

A new permeation model in porous filler–based mixed matrix membranes for CO₂ separation

2019

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“…However, the numerical solution of coupled partial differential equations requires advanced methods such as the finite-element, finite difference or boundary volume methods and this limits the practical use of the method in predicting the permeabilities. Studies implementing simulation-based rigorous modeling approach can be found in a recent review [78]. The models listed in Tables 1 and 2 are used to predict the permeability in MMMs by using the experimentally measured permeabilities of filler and continuous phases.…”

Section: Fundamental Approaches For Predicting Permeation Through Mmmsmentioning

confidence: 99%

“…Comparison of experimental and theoretical (a) O 2 (b) N 2 permeabilities predicted from different effective medium theory based models for CMS/Ultem MMM. Adapted from Ref [78]…”

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confidence: 99%

A Review on Computational Modeling Tools for MOF-Based Mixed Matrix Membranes

Keskın

Altınkaya

2019

Computation

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Computational modeling of membrane materials is a rapidly growing field to investigate the properties of membrane materials beyond the limits of experimental techniques and to complement the experimental membrane studies by providing insights at the atomic-level. In this study, we first reviewed the fundamental approaches employed to describe the gas permeability/selectivity trade-off of polymer membranes and then addressed the great promise of mixed matrix membranes (MMMs) to overcome this trade-off. We then reviewed the current approaches for predicting the gas permeation through MMMs and specifically focused on MMMs composed of metal organic frameworks (MOFs). Computational tools such as atomically-detailed molecular simulations that can predict the gas separation performances of MOF-based MMMs prior to experimental investigation have been reviewed and the new computational methods that can provide information about the compatibility between the MOF and the polymer of the MMM have been discussed. We finally addressed the opportunities and challenges of using computational studies to analyze the barriers that must be overcome to advance the application of MOF-based membranes.Computation 2019, 7, 36 2 of 26 these porous fillers, metal organic frameworks (MOFs) have received special attention due to their well-defined structures and tunable pore sizes.MOFs combine the properties of both inorganic and organic materials since they are assembled using metal ions with organic linkers [14]. The most important challenges involved in fabricating the MOF-based MMMs are to prevent the aggregation of the particles in the polymer and poor interaction between the particles and the polymer matrix. Rubbery polymers favor the formation of a defect-free interface between the particles and matrix due to their high degree of mobility. Flexible chains in the rubbery polymers make the membrane highly permeable, consequently, the gas transport is mainly dominated by the polymer matrix and the contribution of the MOF particles to the overall transport becomes very small. Glassy polymers have rigid chain structures, thus, they exhibit superior separation performance. On the other hand, the rigid structure weakens the interaction between polymers and particles. MOFs contain organic functionality in their bridging ligands, which can interact with the organic functionality in polymers. Numerous numbers of linkers and metal ions can be combined to fabricate MOFs, which can then be used as fillers in hundreds of different types of polymers; consequently, experimental screening of all MOF/polymer combinations is practically impossible. At this stage, computational tools play a key role in extensive screening of a large number of MOF/polymer combinations for particular gas separation. The MOF permeability obtained from the atomically detailed simulations is used as an input in permeation theories such as the Maxwell model to predict the gas permeabilities in MMMs. On the other hand, full atomistic simulations consider MOF and polymer simultan...

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“…Recently, there has been a strong trend to reduce the particle size to improve the surface quality of the final coatings and lead to the considerable cost savings of material and energy [2][3][4][5][6][7]. Therefore, ultrafine powder coatings (D 50 < 25 µm) have attracted more and more attention from the finishing industries, such as oral drug delivery systems, dental and orthopedic implants and the pharmaceutical industry [8][9][10].…”

Section: Introductionmentioning

confidence: 99%

Comparative Study of the Performances of Al(OH)3 and BaSO4 in Ultrafine Powder Coatings

Franco

Yang

et al. 2019

Processes

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Ultrafine powder coatings are one of the development directions in the powder coating industry, as they can achieve thin coatings with good leveling and high surface smoothness comparable to liquid coatings. Compared to regular coatings, they experience a higher sensitivity to any incompatibilities, e.g., filler from coating components. The properties of fillers play a great role in the performance of coating films. Aluminum trihydrate (Al(OH)3) is a well-known filler in solvent-based coatings and other polymer industries. To study and evaluate the performances of Al(OH)3 in ultrafine powder coatings, a popular filler, barium sulfate (BaSO4) is used for comparison. Both fillers are added in ultrafine powder coatings based on two of the most commonly used resin systems (polyester-epoxy and polyester). The differences of physical and chemical properties between both fillers have significant influences on several properties of powder paints and coating films. The polar groups (hydrogen bond) in Al(OH)3 result in the strong interaction between inorganic filler and organic polymer matrix, thus decreasing the molecular network mobility and influencing the chain formation, which is verified by differential scanning calorimetric (DSC). The bed expansion ratio (BERs) of powder paints incorporated with Al(OH)3 are much higher than those with BaSO4, which indicate more uniform gas-solid contact during the spraying process. Samples with Al(OH)3 exhibit much lower specular gloss at 60°, which are expected to achieve remarkable matting effects. Superior corrosion resistances can be observed for almost all the coated panels incorporated with Al(OH)3 in contrast to those with BaSO4. Other aspects are slightly influenced by the difference between the two fillers, such as the angle of repose values (AORs) of powder paints, the impact resistance and flexibility of coating films.

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Modeling Permeation through Mixed-Matrix Membranes: A Review

Cited by 63 publications

References 188 publications

A new permeation model in porous filler–based mixed matrix membranes for CO₂ separation

A new permeation model in porous filler–based mixed matrix membranes for CO₂ separation

A Review on Computational Modeling Tools for MOF-Based Mixed Matrix Membranes

Comparative Study of the Performances of Al(OH)3 and BaSO4 in Ultrafine Powder Coatings

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Modeling Permeation through Mixed-Matrix Membranes: A Review

Cited by 63 publications

References 188 publications

A new permeation model in porous filler–based mixed matrix membranes for CO2 separation

A new permeation model in porous filler–based mixed matrix membranes for CO2 separation

A Review on Computational Modeling Tools for MOF-Based Mixed Matrix Membranes

Comparative Study of the Performances of Al(OH)3 and BaSO4 in Ultrafine Powder Coatings

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Product

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A new permeation model in porous filler–based mixed matrix membranes for CO₂ separation

A new permeation model in porous filler–based mixed matrix membranes for CO₂ separation