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

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 Melting of zeolitic imidazolate frameworks with different topologies: insight from first-principles molecular dynamics

2018 ◽  
Author(s):  
Romain Gaillac ◽  
Pluton Pullumbi ◽  
François-Xavier Coudert
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Carbon Capture ◽  
Zeolitic Imidazolate Frameworks ◽  
Zeolitic Imidazolate Framework ◽  
Metal Organic ◽  
Porous Volume ◽  
Dynamics Simulations ◽  
Solid Liquid ◽  
First Principles Molecular Dynamics

Metal–organic frameworks are chemically versatile materials, and excellent candidates for many applications from carbon capture to drug delivery, through hydrogen storage. While most studies so far focus on the crystalline MOFs, there has been a recent shift to the study of their disordered states, such as defective structures, glasses, gels, and very recently liquid MOFs. Following the publication of the melting mechanism of zeolitic imidazolate framework ZIF-4, we use here molecular simulation in order to investigate the similarities and differences with two other zeolitic imidazolate frameworks, ZIF-8 and ZIF-zni. We perform first principles molecular dynamics simulations to study the melting phenomena and the nature of the liquids obtained, focusing on structural characterization at the molecular scale, dynamics of the species, and thermodynamics of the solid–liquid transition. We show how the retention of chemical configuration, the changes in the coordination network, and the variation of the porous volume in the liquid phase are influenced by the parent crystalline framework.<br>

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