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

scholarly journals Chemo-mechanical coupling in kerogen gas adsorption/desorption

2018 ◽  
Vol 20 (18) ◽  
pp. 12390-12395 ◽  
Author(s):  
Tuan Anh Ho ◽  
Yifeng Wang ◽  
Louise J. Criscenti
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Gas Adsorption ◽  
Dynamics Simulation ◽  
Hybrid Monte Carlo ◽  
Mechanical Coupling ◽  
Adsorption Desorption

Strong chemo-mechanical coupling in kerogen gas adsorption from a hybrid Monte Carlo/molecular dynamics simulation study.

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

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,...

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 Hydrothermal Breakdown of Flexible Metal–Organic Frameworks: A Study by First-Principles Molecular Dynamics

2015 ◽  
Vol 6 (21) ◽  
pp. 4365-4370 ◽  
Author(s):  
Volker Haigis ◽  
François-Xavier Coudert ◽  
Rodolphe Vuilleumier ◽  
Anne Boutin ◽  
Alain H. Fuchs
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Metal Organic Frameworks ◽  
Metal Organic ◽  
Flexible Metal ◽  
First Principles Molecular Dynamics

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
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