scholarly journals Structure of Metal–Organic Framework Glasses by Ab Initio Molecular Dynamics

2020 ◽  
Vol 32 (18) ◽  
pp. 8004-8011
Author(s):  
Romain Gaillac ◽  
Pluton Pullumbi ◽  
Thomas D. Bennett ◽  
François-Xavier Coudert
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Metal Organic Framework ◽  
Ab Initio Molecular Dynamics ◽  
Structure Of Metal ◽  
Metal Organic ◽  
Organic Framework

scholarly journals Structure of Metal–Organic Framework Glasses by Ab Initio Molecular Dynamics

2020 ◽  
Author(s):  
Romain Gaillac ◽  
Pluton Pullumbi ◽  
Thomas Bennett ◽  
François-Xavier Coudert
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Metal Organic Framework ◽  
Ab Initio Molecular Dynamics ◽  
Amorphous Phases ◽  
Structure Of Metal ◽  
Fundamental Understanding ◽  
Metal Organic ◽  
Temperature Liquid ◽  
Dynamics Simulations

<div> <div> <div> <p>While metal–organic frameworks have been mostly studied in their crystalline form, recent advances have been made on their amorphous phases, both in fundamental understanding and in relation to possible applications. In particular, the zeolitic imidazolate (ZIF) glasses, that can be obtained from quenching liquid ZIFs, have shown promise. However, the details of their microscopic structure are very hard to probe experimentally. Here we use ab initio molecular dynamics simulations to investigate the nature of the ZIF glasses obtained from quenching molten ZIFs in silico. Through computational modeling of the melt–quench process on three different ZIF crystals, we aim to understand the effect of topology and chemistry upon the structure of the glass, compared to crystalline precursor and high temperature liquid. It is the first direct computational description of MOF glasses at the quantum chemical level. </p> </div> </div> </div>

scholarly journals Structure of Metal–Organic Framework Glasses by Ab Initio Molecular Dynamics

2020 ◽  
Author(s):  
Romain Gaillac ◽  
Pluton Pullumbi ◽  
Thomas Bennett ◽  
François-Xavier Coudert
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Metal Organic Framework ◽  
Ab Initio Molecular Dynamics ◽  
Amorphous Phases ◽  
Structure Of Metal ◽  
Fundamental Understanding ◽  
Metal Organic ◽  
Temperature Liquid ◽  
Dynamics Simulations

<div> <div> <div> <p>While metal–organic frameworks have been mostly studied in their crystalline form, recent advances have been made on their amorphous phases, both in fundamental understanding and in relation to possible applications. In particular, the zeolitic imidazolate (ZIF) glasses, that can be obtained from quenching liquid ZIFs, have shown promise. However, the details of their microscopic structure are very hard to probe experimentally. Here we use ab initio molecular dynamics simulations to investigate the nature of the ZIF glasses obtained from quenching molten ZIFs in silico. Through computational modeling of the melt–quench process on three different ZIF crystals, we aim to understand the effect of topology and chemistry upon the structure of the glass, compared to crystalline precursor and high temperature liquid. It is the first direct computational description of MOF glasses at the quantum chemical level. </p> </div> </div> </div>

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.

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