scholarly journals Elucidating the Breathing of the Metal–Organic Framework MIL-53(Sc) with ab Initio Molecular Dynamics Simulations and in Situ X-ray Powder Diffraction Experiments

2013 ◽  
Vol 135 (42) ◽  
pp. 15763-15773 ◽  
Author(s):  
Linjiang Chen ◽  
John P. S. Mowat ◽  
David Fairen-Jimenez ◽  
Carole A. Morrison ◽  
Stephen P. Thompson ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Powder Diffraction ◽  
Metal Organic Framework ◽  
Ab Initio Molecular Dynamics ◽  
X Ray ◽  
Metal Organic ◽  
Dynamics Simulations

Elucidating the CO2 adsorption mechanisms in the triangular channels of the bis(pyrazolate) MOF Fe2(BPEB)3 by in situ synchrotron X-ray diffraction and molecular dynamics simulations

2017 ◽  
Vol 5 (32) ◽  
pp. 16964-16975 ◽  
Author(s):  
C. Giacobbe ◽  
E. Lavigna ◽  
A. Maspero ◽  
S. Galli
Keyword(s):  
Molecular Dynamics ◽  
Co2 Adsorption ◽  
Metal Organic Framework ◽  
X Ray Diffraction ◽  
Computational Tools ◽  
X Ray ◽  
Adsorption Mechanisms ◽  
Metal Organic ◽  
Dynamics Simulations

The structural origin of the remarkable performance of the metal–organic framework Fe2(BPEB)3 as a CO2 adsorbent (40.5% of the host weight at 298 K and 10 bar) was investigated by combining advanced experimental and computational tools.

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>

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