Metal–organic framework structure–property relationships for high-performance multifunctional polymer nanocomposite applications

2021 ◽  
Vol 9 (8) ◽  
pp. 4348-4378
Author(s):  
Vishnu Unnikrishnan ◽  
Omid Zabihi ◽  
Mojtaba Ahmadi ◽  
Quanxiang Li ◽  
Patrick Blanchard ◽  
...  
Keyword(s):  
High Performance ◽  
Metal Organic Framework ◽  
Internal Surface ◽  
Polymer Nanocomposite ◽  
Structure Property ◽  
Framework Structure ◽  
New Class ◽  
Surface Areas ◽  
Structure Property Relationships ◽  
Metal Organic

Metal–organic frameworks (MOFs) have emerged as a new class of crystalline nanomaterials with ultrahigh porosities and high internal surface areas.

scholarly journals Inverse Design of Nanoporous Crystalline Reticular Materials with Deep Generative Models

2020 ◽  
Author(s):  
Zhenpeng Yao ◽  
Benjamin Sanchez-Lengeling ◽  
N. Scott Bobbitt ◽  
Benjamin J. Bucior ◽  
Sai Govind Hari Kumar ◽  
...  
Keyword(s):  
Self Assembly ◽  
Metal Organic Framework ◽  
Internal Surface ◽  
Building Blocks ◽  
Structural Features ◽  
Generative Models ◽  
Combinatorial Design ◽  
Surface Areas ◽  
Molecular Building Blocks ◽  
Metal Organic

Reticular frameworks are crystalline porous materials that form <i>via</i> the self-assembly of molecular building blocks (<i>i.e.</i>, nodes and linkers) in different topologies. Many of them have high internal surface areas and other desirable properties for gas storage, separation, and other applications. The notable variety of the possible building blocks and the diverse ways they can be assembled endow reticular frameworks with a near-infinite combinatorial design space, making reticular chemistry both promising and challenging for prospective materials design. Here, we propose an automated nanoporous materials discovery platform powered by a supramolecular variational autoencoder (SmVAE) for the generative design of reticular materials with desired functions. We demonstrate the automated design process with a class of metal-organic framework (MOF) structures and the goal of separating CO<sub>2</sub> from natural gas or flue gas. Our model exhibits high fidelity in capturing structural features and reconstructing MOF structures. We show that the autoencoder has a promising optimization capability when jointly trained with multiple top adsorbent candidates identified for superior gas separation. MOFs discovered here are strongly competitive against some of the best-performing MOFs/zeolites ever reported. This platform lays the groundwork for the design of reticular frameworks for desired applications.

scholarly journals Inverse Design of Nanoporous Crystalline Reticular Materials with Deep Generative Models

2020 ◽  
Author(s):  
Zhenpeng Yao ◽  
Benjamin Sanchez-Lengeling ◽  
N. Scott Bobbitt ◽  
Benjamin J. Bucior ◽  
Sai Govind Hari Kumar ◽  
...  
Keyword(s):  
Self Assembly ◽  
Metal Organic Framework ◽  
Internal Surface ◽  
Building Blocks ◽  
Structural Features ◽  
Generative Models ◽  
Combinatorial Design ◽  
Surface Areas ◽  
Molecular Building Blocks ◽  
Metal Organic

Reticular frameworks are crystalline porous materials that form <i>via</i> the self-assembly of molecular building blocks (<i>i.e.</i>, nodes and linkers) in different topologies. Many of them have high internal surface areas and other desirable properties for gas storage, separation, and other applications. The notable variety of the possible building blocks and the diverse ways they can be assembled endow reticular frameworks with a near-infinite combinatorial design space, making reticular chemistry both promising and challenging for prospective materials design. Here, we propose an automated nanoporous materials discovery platform powered by a supramolecular variational autoencoder (SmVAE) for the generative design of reticular materials with desired functions. We demonstrate the automated design process with a class of metal-organic framework (MOF) structures and the goal of separating CO<sub>2</sub> from natural gas or flue gas. Our model exhibits high fidelity in capturing structural features and reconstructing MOF structures. We show that the autoencoder has a promising optimization capability when jointly trained with multiple top adsorbent candidates identified for superior gas separation. MOFs discovered here are strongly competitive against some of the best-performing MOFs/zeolites ever reported. This platform lays the groundwork for the design of reticular frameworks for desired applications.

scholarly journals Direct evidence for 2-fold to 3-fold change of interpenetration in a MOF

2014 ◽  
Vol 70 (a1) ◽  
pp. C636-C636
Author(s):  
Himanshu Aggarwal ◽  
Prashant Bhatt ◽  
Charl Benzuidenhout ◽  
Leonard Barbour
Keyword(s):  
Single Crystal ◽  
Crystal Engineering ◽  
Molecular Level ◽  
Metal Organic Framework ◽  
Structural Rearrangement ◽  
Structure Property ◽  
Ambient Conditions ◽  
Physical Conditions ◽  
Structure Property Relationships ◽  
Metal Organic

Single-crystal to single-crystal transformations has recently received much attention in the field of crystal engineering. Such transformations not only provide insight into the changes taking place within the crystal at the molecular level, but they also aid our understanding of the structure-property relationships. Discrete crystals have been shown to tolerate considerable dynamic behavior at the molecular level while maintaining their single-crystal character. Examples that are common in the literature include bond formation/cleavage,[1] guest uptake,[2] release or exchange as well as polymorphic phase transformations. However, there are rare examples of the structural transformations on the host framework initiated by removal of guest or change in physical conditions such as temperature or pressure. We have investigated a known doubly-interpenetrated metal organic framework with the formula [Zn2(ndc)2(bpy)] which possesses minimal porosity when activated. We have shown not only that the material converts to its triply-interpenetrated analogue upon desolvation, but that the transformation occurs in a single-crystal to single-crystal manner under ambient conditions.[3] This contribution probes the limits to which a single-crystal material can undergo structural rearrangement while still maintaining the macroscopic integrity of the crystal as a discrete entity.

scholarly journals Tailoring of the electronic property of Zn-BTC metal–organic framework via ligand functionalization: an ab initio investigation

RSC Advances ◽  
2019 ◽  
Vol 9 (25) ◽  
pp. 14260-14267 ◽  
Author(s):  
Gemechis D. Degaga ◽  
Ravindra Pandey ◽  
Chansi Gupta ◽  
Lalit Bharadwaj
Keyword(s):  
Ab Initio ◽  
Electronic Property ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Metal Organic ◽  
Organic Framework

The structure–property relationships of pristine and functionalized Zn-BTC (Zn3(BTC)2) metal–organic frameworks are investigated.

scholarly journals Inverse Design of Nanoporous Crystalline Reticular Materials with Deep Generative Models

2020 ◽  
Author(s):  
Zhenpeng Yao ◽  
Benjamin Sanchez-Lengeling ◽  
N. Scott Bobbitt ◽  
Benjamin J. Bucior ◽  
Sai Govind Hari Kumar ◽  
...  
Keyword(s):  
Self Assembly ◽  
Metal Organic Framework ◽  
Internal Surface ◽  
Building Blocks ◽  
Structural Features ◽  
Generative Models ◽  
Combinatorial Design ◽  
Surface Areas ◽  
Molecular Building Blocks ◽  
Metal Organic

Reticular frameworks are crystalline porous materials that form <i>via</i> the self-assembly of molecular building blocks (<i>i.e.</i>, nodes and linkers) in different topologies. Many of them have high internal surface areas and other desirable properties for gas storage, separation, and other applications. The notable variety of the possible building blocks and the diverse ways they can be assembled endow reticular frameworks with a near-infinite combinatorial design space, making reticular chemistry both promising and challenging for prospective materials design. Here, we propose an automated nanoporous materials discovery platform powered by a supramolecular variational autoencoder (SmVAE) for the generative design of reticular materials with desired functions. We demonstrate the automated design process with a class of metal-organic framework (MOF) structures and the goal of separating CO<sub>2</sub> from natural gas or flue gas. Our model exhibits high fidelity in capturing structural features and reconstructing MOF structures. We show that the autoencoder has a promising optimization capability when jointly trained with multiple top adsorbent candidates identified for superior gas separation. MOFs discovered here are strongly competitive against some of the best-performing MOFs/zeolites ever reported. This platform lays the groundwork for the design of reticular frameworks for desired applications.

Revisiting the structural homogeneity of NU-1000, a Zr-based metal–organic framework

CrystEngComm ◽  
2018 ◽  
Vol 20 (39) ◽  
pp. 5913-5918 ◽  
Author(s):  
Timur Islamoglu ◽  
Ken-ichi Otake ◽  
Peng Li ◽  
Cassandra T. Buru ◽  
Aaron W. Peters ◽  
...  
Keyword(s):  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Structure Property ◽  
Structural Homogeneity ◽  
Structure Property Relationships ◽  
Phase Pure ◽  
Metal Organic ◽  
Free Metal ◽  
Organic Framework

Synthesis and activation of phase-pure and defect-free metal–organic frameworks (MOFs) are essential for establishing accurate structure–property relationships.

scholarly journals Metal-Organic Framework Glasses with Permanent Accessible Porosity

2018 ◽  
Author(s):  
Chao Zhou ◽  
Louis Longley ◽  
Andraz Krajnc ◽  
Glen J. Smales ◽  
Ang Qiao ◽  
...  
Keyword(s):  
Metal Organic Framework ◽  
Internal Surface ◽  
Vycor Glass ◽  
Crystalline Materials ◽  
Porous Glasses ◽  
Surface Areas ◽  
New Family ◽  
Metal Organic ◽  
Post Synthesis ◽  
Accessible Porosity

To date, only several microporous, and even fewer nanoporous, glasses have been produced, always via post synthesis acid treatment of phase separated dense materials, e.g. Vycor glass. In comparison, high internal surface areas are readily achieved in crystalline materials, such as metal-organic frameworks (MOFs). It has recently been discovered that a new family of melt quenched glasses can be produced from MOFs, though they have thus far have lacked the accessible and intrinsic porosity of their crystalline precursors. Here, we report the first glasses that are permanently, and reversibly porous toward incoming gases, without post synthetic treatment. We characterized the structure of these glasses using a range of experimental techniques, and demonstrate pores in the 4-8 angstrom range. The discovery of MOF-glasses with permanent accessible porosity reveals a new category of porous glass materials, that are potentially elevated beyond conventional inorganic and organic porous glasses, by their diversity and tunability.

Metal–organic frameworks for dye sorption: structure–property relationships and scalable deposition of the membrane adsorber

CrystEngComm ◽  
2018 ◽  
Vol 20 (36) ◽  
pp. 5465-5474 ◽  
Author(s):  
Heng-Yu Chi ◽  
Shao-Hsiang Hung ◽  
Ming-Yang Kan ◽  
Li-Wei Lee ◽  
Chon Hei Lam ◽  
...  
Keyword(s):  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Dye Molecules ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Dye Sorption ◽  
Metal Organic ◽  
Membrane Adsorber ◽  
Organic Framework

The metal–organic framework-based membrane adsorber is applied to sorption of dye molecules.

scholarly journals Metal-Organic Framework Glasses with Permanent Accessible Porosity

2018 ◽  
Author(s):  
Chao Zhou ◽  
Louis Longley ◽  
Andraz Krajnc ◽  
Glen J. Smales ◽  
Ang Qiao ◽  
...  
Keyword(s):  
Metal Organic Framework ◽  
Internal Surface ◽  
Vycor Glass ◽  
Crystalline Materials ◽  
Porous Glasses ◽  
Surface Areas ◽  
New Family ◽  
Metal Organic ◽  
Post Synthesis ◽  
Accessible Porosity

To date, only several microporous, and even fewer nanoporous, glasses have been produced, always via post synthesis acid treatment of phase separated dense materials, e.g. Vycor glass. In comparison, high internal surface areas are readily achieved in crystalline materials, such as metal-organic frameworks (MOFs). It has recently been discovered that a new family of melt quenched glasses can be produced from MOFs, though they have thus far have lacked the accessible and intrinsic porosity of their crystalline precursors. Here, we report the first glasses that are permanently, and reversibly porous toward incoming gases, without post synthetic treatment. We characterized the structure of these glasses using a range of experimental techniques, and demonstrate pores in the 4-8 angstrom range. The discovery of MOF-glasses with permanent accessible porosity reveals a new category of porous glass materials, that are potentially elevated beyond conventional inorganic and organic porous glasses, by their diversity and tunability.

scholarly journals Polypyrrole-Based Metal Nanocomposite Electrode Materials for High-Performance Supercapacitors

Metals ◽  
2021 ◽  
Vol 11 (6) ◽  
pp. 905
Author(s):  
Ganesh Shimoga ◽  
Ramasubba Palem ◽  
Dong-Soo Choi ◽  
Eun-Jae Shin ◽  
Pattan-Siddappa Ganesh ◽  
...  
Keyword(s):  
High Performance ◽  
Electrode Materials ◽  
Electronic Conductivity ◽  
Technical Note ◽  
Fine Tuning ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Metal Organic ◽  
Synthetic Metal ◽  
Supercapacitor Applications

Metallic nanostructures (MNs) and metal-organic frameworks (MOFs) play a pivotal role by articulating their significance in high-performance supercapacitors along with conducting polymers (CPs). The interaction and synergistic pseudocapacitive effect of MNs with CPs have contributed to enhance the specific capacitance and cyclic stability. Among various conjugated heterocyclic CPs, polypyrrole (PPy) (prevalently knows as “synthetic metal”) is exclusively studied because of its excellent physicochemical properties, ease of preparation, flexibility in surface modifications, and unique molecular structure–property relationships. Numerous researchers attempted to improve the low electronic conductivity of MNs and MOFs, by incorporating conducting PPy and/or used decoration strategy. This was succeeded by fine-tuning this objective, which managed to get outstanding supercapacitive performances. This brief technical note epitomizes various PPy-based metallic hybrid materials with different nano-architectures, emphasizing its technical implications in fabricating high-performance electrode material for supercapacitor applications.

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