Thermally Activated Dynamic Gating Underlies Higher Gas Adsorption at Higher Temperatures in Metal Organic Frameworks

2021 ◽  
Author(s):  
Abhishek Sharma ◽  
Nimish Dwarkanath ◽  
Sundaram Balasubramanian
Keyword(s):  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Computational Tools ◽  
Thermally Activated ◽  
Complementary Role ◽  
Metal Organic ◽  
Flexible Metal

In unraveling the mechanism of kinetically governed gas adsorption in flexible metal-organic frameworks (MOFs), the careful employment of advanced computational tools can play a vital complementary role to experiments. Herein,...

Assembly of Two Flexible Metal–Organic Frameworks with Stepwise Gas Adsorption and Highly Selective CO2 Adsorption

2014 ◽  
Vol 14 (5) ◽  
pp. 2375-2380 ◽  
Author(s):  
Jing Wang ◽  
Jiahuan Luo ◽  
Jun Zhao ◽  
Dong-Sheng Li ◽  
Guanghua Li ◽  
...  
Keyword(s):  
Gas Adsorption ◽  
Co2 Adsorption ◽  
Metal Organic Frameworks ◽  
Metal Organic ◽  
Flexible Metal

scholarly journals Effect of ring rotation upon gas adsorption in SIFSIX-3-M (M = Fe, Ni) pillared square grid networks

2017 ◽  
Vol 8 (3) ◽  
pp. 2373-2380 ◽  
Author(s):  
Sameh K. Elsaidi ◽  
Mona H. Mohamed ◽  
Cory M. Simon ◽  
Efrem Braun ◽  
Tony Pham ◽  
...  
Keyword(s):  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Gas Separations ◽  
Guest Molecules ◽  
Grid Networks ◽  
Ring Rotation ◽  
Metal Organic ◽  
Flexible Metal ◽  
As Stress ◽  
External Stimuli

Dynamic and flexible metal–organic frameworks (MOFs) that respond to external stimuli, such as stress, light, heat, and the presence of guest molecules, hold promise for applications in chemical sensing, drug delivery, gas separations, and catalysis.

scholarly journals Modeling Gas Adsorption in Flexible Metal–Organic Frameworks via Hybrid Monte Carlo/Molecular Dynamics Schemes

2019 ◽  
Vol 2 (4) ◽  
pp. 1800177 ◽  
Author(s):  
Sven M. J. Rogge ◽  
Ruben Goeminne ◽  
Ruben Demuynck ◽  
Juan José Gutiérrez‐Sevillano ◽  
Steven Vandenbrande ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Hybrid Monte Carlo ◽  
Metal Organic ◽  
Flexible Metal

Message Passing Neural Networks for Partial Charge Assignment to Metal-Organic Frameworks

2020 ◽  
Author(s):  
Ali Raza ◽  
Arni Sturluson ◽  
Cory Simon ◽  
Xiaoli Fern
Keyword(s):  
Electronic Structure ◽  
Message Passing ◽  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Computational Cost ◽  
Electronic Structure Calculations ◽  
High Fidelity ◽  
Partial Charges ◽  
Metal Organic ◽  
Structure Calculations

Virtual screenings can accelerate and reduce the cost of discovering metal-organic frameworks (MOFs) for their applications in gas storage, separation, and sensing. In molecular simulations of gas adsorption/diffusion in MOFs, the adsorbate-MOF electrostatic interaction is typically modeled by placing partial point charges on the atoms of the MOF. For the virtual screening of large libraries of MOFs, it is critical to develop computationally inexpensive methods to assign atomic partial charges to MOFs that accurately reproduce the electrostatic potential in their pores. Herein, we design and train a message passing neural network (MPNN) to predict the atomic partial charges on MOFs under a charge neutral constraint. A set of ca. 2,250 MOFs labeled with high-fidelity partial charges, derived from periodic electronic structure calculations, serves as training examples. In an end-to-end manner, from charge-labeled crystal graphs representing MOFs, our MPNN machine-learns features of the local bonding environments of the atoms and learns to predict partial atomic charges from these features. Our trained MPNN assigns high-fidelity partial point charges to MOFs with orders of magnitude lower computational cost than electronic structure calculations. To enhance the accuracy of virtual screenings of large libraries of MOFs for their adsorption-based applications, we make our trained MPNN model and MPNN-charge-assigned computation-ready, experimental MOF structures publicly available.<br>

Predictive Acid Gas Adsorption in Rare Earth DOBDC Metal–Organic Frameworks via Complementary Cluster and Periodic Structure Models

2020 ◽  
Vol 124 (49) ◽  
pp. 26801-26813
Author(s):  
Dayton J. Vogel ◽  
Zachary R. Lee ◽  
Caitlin A. Hanson ◽  
Susan E. Henkelis ◽  
Caris M. Smith ◽  
...  
Keyword(s):  
Rare Earth ◽  
Periodic Structure ◽  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Acid Gas ◽  
Metal Organic

scholarly journals Non-Interpenetrated Metal–Organic Frameworks Based on Copper(II) Paddlewheel and Oligoparaxylene-Isophthalate Linkers: Synthesis, Structure, and Gas Adsorption

2016 ◽  
Vol 138 (10) ◽  
pp. 3371-3381 ◽  
Author(s):  
Yong Yan ◽  
Michal Juríček ◽  
François-Xavier Coudert ◽  
Nicolaas A. Vermeulen ◽  
Sergio Grunder ◽  
...  
Keyword(s):  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Metal Organic

Methane storage in flexible metal–organic frameworks with intrinsic thermal management

Nature ◽  
2015 ◽  
Vol 527 (7578) ◽  
pp. 357-361 ◽  
Author(s):  
Jarad A. Mason ◽  
Julia Oktawiec ◽  
Mercedes K. Taylor ◽  
Matthew R. Hudson ◽  
Julien Rodriguez ◽  
...  
Keyword(s):  
Thermal Management ◽  
Metal Organic Frameworks ◽  
Methane Storage ◽  
Metal Organic ◽  
Flexible Metal

Screening the Effect of Water Vapour on Gas Adsorption Performance: Application to CO2Capture from Flue Gas in Metal-Organic Frameworks

ChemSusChem ◽  
2017 ◽  
Vol 10 (7) ◽  
pp. 1543-1553 ◽  
Author(s):  
Nicolas Chanut ◽  
Sandrine Bourrelly ◽  
Bogdan Kuchta ◽  
Christian Serre ◽  
Jong-San Chang ◽  
...  
Keyword(s):  
Water Vapour ◽  
Flue Gas ◽  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Adsorption Performance ◽  
Effect Of Water ◽  
Metal Organic

Enhanced performance in gas adsorption and Li ion batteries by docking Li+ in a crown ether-based metal–organic framework

2016 ◽  
Vol 52 (14) ◽  
pp. 3003-3006 ◽  
Author(s):  
Linyi Bai ◽  
Binbin Tu ◽  
Yi Qi ◽  
Qiang Gao ◽  
Dong Liu ◽  
...  
Keyword(s):  
Crown Ether ◽  
Metal Ions ◽  
Gas Adsorption ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Li Ion Batteries ◽  
Metal Organic ◽  
Li Ion ◽  
Organic Framework

Incorporating supramolecular recognition units, crown ether rings, into metal–organic frameworks enables the docking of metal ions through complexation for enhanced performance.

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