Understanding the origins of metal–organic framework/polymer compatibility

Semino, Rocío; Moreton, Jessica C.; Ramsahye, Naseem A.; Cohen, Seth M.; Maurin, Guillaume

doi:10.1039/c7sc04152g

Cited by 166 publications

(210 citation statements)

References 71 publications

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“…In this respect, the rational high‐throughput screening of polymer and MOF materials using computational simulation is a promising way to accelerate the screening of MOF‐polymer pairs . Maurin's group pioneered the use of a computational methodology to understand the MOF/polymer interface . They implemented density functional theory calculations and force field‐based molecular dynamics simulations to study the microscopic interfacial morphologies of Zr‐based UiO‐66/polymer composites.…”

Section: Selection Of Pair Mof Filler—polymer Matrixmentioning

confidence: 99%

Engineering of the Filler/Polymer Interface in Metal–Organic Framework‐Based Mixed‐Matrix Membranes to Enhance Gas Separation

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et al. 2019

Chemistry An Asian Journal

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Traditional films cannotf ully adapt to industrial applicationsa nd to intensified processes. Advanced mixedmatrix membranes comprising metal-organic frameworks (MOF) embedded in ap olymer matrix have been developed with the goal of breaking the trade-offe ffect of traditional polymer membranes and achieving separation performance beyond Robeson's upper limit. The key challenges in the fabrication of MOF-based mixed-matrix membranes are an enhancementi nc ompatibility between the inorganic filler and the polymer matrix, elimination of the irregular mor-phologyand non-selectiveinterfacial defects, and further improvement in the gas-separation performance. This review summarizes the recent advances in protocols and strategies in terms of designing interfacial interactions to enhancet he MOF/polymer interface compatibility. This review aims at providing some meaningful insights into preparing MOFbased mixed-matrix membranes targeting ideal interfacial morphology and leading to excellent gas-separation performance.

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Section: Selection Of Pair Mof Filler—polymer Matrixmentioning

confidence: 99%

Engineering of the Filler/Polymer Interface in Metal–Organic Framework‐Based Mixed‐Matrix Membranes to Enhance Gas Separation

Švec

et al. 2019

Chemistry An Asian Journal

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“…Considering the fact that ZIF-8 is one of the most widely used MOF fillers in the MMM applications, examining the compatibility of ZIF-8 with different types of polymers having various rigidity will be a future direction in this field. A recent computational study focused on systematically investigating the structure of UiO-66/polymer interfaces combining force field and quantum-based molecular simulations [105]. Similar A recent computational study focused on systematically investigating the structure of UiO-66/polymer interfaces combining force field and quantum-based molecular simulations [105].…”

Section: Understanding the Mof/polymer Compatibility: The Role Of Commentioning

confidence: 99%

“…A recent computational study focused on systematically investigating the structure of UiO-66/polymer interfaces combining force field and quantum-based molecular simulations [105]. Similar A recent computational study focused on systematically investigating the structure of UiO-66/polymer interfaces combining force field and quantum-based molecular simulations [105]. Similar to the previous works, the MOF surface and polymer were constructed separately and then further combined to build different interfaces.…”

Section: Understanding the Mof/polymer Compatibility: The Role Of Commentioning

confidence: 99%

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

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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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“…[32][33][34][35] A major difference in the structuring of MOFs into complex shapes compared to inorganic microporous materials, such as zeolites or silica, is the fact that most inorganic binders cannot be used for MOFs as these binders usually require heat treatment. [39][40][41][42] The poor interfacial compatibility would lead to agglomeration of MOF particles, causing the formation of nonselective voids between the MOFs particles and the polymer. Alternatively, a more effective way to structure MOFs is the combination with polymer materials.…”

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confidence: 99%

Electrospinning of Metal–Organic Frameworks for Energy and Environmental Applications

2019

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organic linkers with a periodic, nanoscaled structure and ultrahigh surface areas. With their tunable pore/cage sizes, flexible skeleton, and large surface-to-volume ratio, [13][14][15][16][17][18][19] MOFs have a large potential for a wide range of applications, including gas storage and separation, rechargeable batteries, supercapacitors, solar cells, nanoreactors, heterogeneous catalysis, or drug delivery. [20][21][22][23][24][25][26][27] Recently, significant efforts have been devoted to the design and synthesis of new MOFs structures and the investigation of their physical or chemical properties. MOFs are generally prepared as bulk form through traditional hydrothermal or solvothermal synthesis. [28][29][30][31] In order to expand the application range, suitable pathways for the structuring of MOF powders into a functional architecture or devices are highly desirable.Currently, intensive efforts are focusing on the structuring of MOFs at the mesoscopic/macroscopic scale for the use as coatings, membranes, or sophisticated architectures in specific devices and applications. [32][33][34][35] A major difference in the structuring of MOFs into complex shapes compared to inorganic microporous materials, such as zeolites or silica, is the fact that most inorganic binders cannot be used for MOFs as these binders usually require heat treatment. The intrinsic fragility of MOFs needs to be considered which is related to the inorganic/organic hybrid character of this class of materials and the resulting limited thermal and mechanical stability. Alternatively, a more effective way to structure MOFs is the combination with polymer materials. The polymer which acts as a binder improves the mechanical flexibility and ensures chemical stability. Numerous methods have been developed for structuring MOF-polymer compositions including hard or soft templates, spin-or dip-coating, spray-drying, printing, or lithography approaches. [36][37][38] The integration of MOFs into a polymer matrix can result in poor MOF-polymer dispersion and compatibility issues owing to the different physical and chemical properties for the two kinds of materials and this is a challenge in some applications, e.g., in MOF-based mixed matrix membranes for gas separation. [39][40][41][42] The poor interfacial compatibility would lead to agglomeration of MOF particles, causing the formation of nonselective voids between the MOFs particles and the polymer.Electrospinning is a fabrication method to produce continuous ultrafine fibers with diameters in the range of a few tens of nanometers to a few micrometers in the form of nonwoven mats, yarns, etc. The mechanism of electrospinning is based Herein, recent developments of metal-organic frameworks (MOFs) structured into nanofibers by electrospinning are summarized, including the fabrication, post-treatment via pyrolysis, properties, and use of the resulting MOF nanofiber architectures. The fabrication and post-treatment of the MOF nanofiber architectures are described systematically by two routes: i) the dire...

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Understanding the origins of metal–organic framework/polymer compatibility

Cited by 166 publications

References 71 publications

Engineering of the Filler/Polymer Interface in Metal–Organic Framework‐Based Mixed‐Matrix Membranes to Enhance Gas Separation

Engineering of the Filler/Polymer Interface in Metal–Organic Framework‐Based Mixed‐Matrix Membranes to Enhance Gas Separation

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

Electrospinning of Metal–Organic Frameworks for Energy and Environmental Applications

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