Ab Initio Study of Gas Adsorption in Metal–Organic Frameworks Modified by Lithium: The Significant Role of Li-Containing Functional Groups

2018 ◽  
Vol 122 (32) ◽  
pp. 18395-18404 ◽  
Author(s):  
Chenkai Gu ◽  
Yang Liu ◽  
Jing Liu ◽  
Jianbo Hu ◽  
Weizhou Wang
Keyword(s):  
Ab Initio ◽  
Functional Groups ◽  
Significant Role ◽  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Ab Initio Study ◽  
Metal Organic

Ab Initio Study of the Adsorption of Small Molecules on Metal–Organic Frameworks with Oxo-centered Trimetallic Building Units: The Role of the Undercoordinated Metal Ion

2015 ◽  
Vol 54 (17) ◽  
pp. 8251-8263 ◽  
Author(s):  
Andreas Mavrandonakis ◽  
Konstantinos D. Vogiatzis ◽  
A. Daniel Boese ◽  
Karin Fink ◽  
Thomas Heine ◽  
...  
Keyword(s):  
Ab Initio ◽  
Small Molecules ◽  
Metal Ion ◽  
Metal Organic Frameworks ◽  
Ab Initio Study ◽  
Metal Organic

Critical role of water stability in metal–organic frameworks and advanced modification strategies for the extension of their applicability

2020 ◽  
Vol 7 (5) ◽  
pp. 1319-1347 ◽  
Author(s):  
Botao Liu ◽  
Kumar Vikrant ◽  
Ki-Hyun Kim ◽  
Vanish Kumar ◽  
Suresh Kumar Kailasa
Keyword(s):  
Drug Delivery ◽  
Water Purification ◽  
Gas Adsorption ◽  
Critical Role ◽  
Metal Organic Frameworks ◽  
Water Stability ◽  
Metal Organic

Metal–organic frameworks (MOFs) are well known for their versatile applications in diverse fields (e.g., gas adsorption, water purification, sensing, drug delivery, and catalysis).

Selective gas adsorption in microporous metal–organic frameworks incorporating urotropine basic sites: an experimental and theoretical study

2015 ◽  
Vol 51 (73) ◽  
pp. 13918-13921 ◽  
Author(s):  
S. A. Sapchenko ◽  
D. N. Dybtsev ◽  
D. G. Samsonenko ◽  
R. V. Belosludov ◽  
V. R. Belosludov ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Coordination Polymers ◽  
Theoretical Study ◽  
Gas Adsorption ◽  
Selective Adsorption ◽  
Metal Organic Frameworks ◽  
Porous Coordination Polymers ◽  
Basic Sites ◽  
Metal Organic

Urotropine-based porous coordination polymers with free N-donors demonstrate selective adsorption towards acidic gas substrates (C2H2 or CO2) as confirmed by isotherm measurements and ab initio DFT calculations.

scholarly journals The Role of Molecular Modeling & Simulation in the Discovery and Deployment of Metal-Organic Frameworks for Gas Storage and Separation

2019 ◽  
Author(s):  
Arni Sturluson ◽  
Melanie T. Huynh ◽  
Alec Kaija ◽  
Caleb Laird ◽  
Sunghyun Yoon ◽  
...  
Keyword(s):  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Gas Storage ◽  
Chemical Warfare Agent ◽  
Nanoporous Materials ◽  
Oxygen Storage ◽  
Metal Organic ◽  
Computational Materials ◽  
Computational Discovery

Metal-organic frameworks (MOFs) are highly tunable, extended-network, crystalline, nanoporous materials with applications in gas storage, separations, and sensing. We review how molecular models and simulations of gas adsorption in MOFs have lucidly impacted the discovery of performant MOFs for methane, hydrogen, and oxygen storage, xenon, carbon dioxide, and chemical warfare agent capture, and xylene enrichment. Particularly, we highlight how large, open databases of MOF crystal structures, post-processed for molecular simulations, are a platform for computational materials discovery. We pontificate how to orient research efforts to routinize the computational discovery of MOFs for adsorption-based engineering applications.

scholarly journals The Role of Molecular Modeling & Simulation in the Discovery and Deployment of Metal-Organic Frameworks for Gas Storage and Separation

2019 ◽  
Author(s):  
Arni Sturluson ◽  
Melanie T. Huynh ◽  
Alec Kaija ◽  
Caleb Laird ◽  
Sunghyun Yoon ◽  
...  
Keyword(s):  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Gas Storage ◽  
Chemical Warfare Agent ◽  
Nanoporous Materials ◽  
Oxygen Storage ◽  
Metal Organic ◽  
Computational Materials ◽  
Computational Discovery

Metal-organic frameworks (MOFs) are highly tunable, extended-network, crystalline, nanoporous materials with applications in gas storage, separations, and sensing. We review how molecular models and simulations of gas adsorption in MOFs have informed the discovery of performant MOFs for methane, hydrogen, and oxygen storage, xenon, carbon dioxide, and chemical warfare agent capture, and xylene enrichment. Particularly, we highlight how large, open databases of MOF crystal structures, post-processed to enable molecular simulations, are a platform for computational materials discovery. We discuss how to orient research efforts to routinize the computational discovery of MOFs for adsorption-based engineering applications.

scholarly journals The Role of Molecular Modeling & Simulation in the Discovery and Deployment of Metal-Organic Frameworks for Gas Storage and Separation

2019 ◽  
Author(s):  
Arni Sturluson ◽  
Melanie T. Huynh ◽  
Alec Kaija ◽  
Caleb Laird ◽  
Sunghyun Yoon ◽  
...  
Keyword(s):  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Gas Storage ◽  
Chemical Warfare Agent ◽  
Nanoporous Materials ◽  
Oxygen Storage ◽  
Metal Organic ◽  
Computational Materials ◽  
Computational Discovery

Metal-organic frameworks (MOFs) are highly tunable, extended-network, crystalline, nanoporous materials with applications in gas storage, separations, and sensing. We review how molecular models and simulations of gas adsorption in MOFs have informed the discovery of performant MOFs for methane, hydrogen, and oxygen storage, xenon, carbon dioxide, and chemical warfare agent capture, and xylene enrichment. Particularly, we highlight how large, open databases of MOF crystal structures, post-processed to enable molecular simulations, are a platform for computational materials discovery. We discuss how to orient research efforts to routinize the computational discovery of MOFs for adsorption-based engineering applications.

Ab initio study of the role of oxygen and excess electrons in the degradation of CH3NH3PbI3

2017 ◽  
Vol 5 (19) ◽  
pp. 9042-9049 ◽  
Author(s):  
Linghai Zhang ◽  
Patrick H.-L. Sit
Keyword(s):  
Ab Initio ◽  
Significant Role ◽  
Ab Initio Study ◽  
Excess Electrons ◽  
Impurities And Defects

Excess electrons from photo-excitation, impurities and defects play a significant role in the degradation of CH3NH3PbI3 (MAPbI3) perovskite in air.

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>

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