Early stages in the degradation of metal–organic frameworks in liquid water from first-principles molecular dynamics

2012 ◽  
Vol 14 (20) ◽  
pp. 7240 ◽  
Author(s):  
Luca Bellarosa ◽  
Sofía Calero ◽  
Núria López
Keyword(s):  
Molecular Dynamics ◽  
Liquid Water ◽  
First Principles ◽  
Metal Organic Frameworks ◽  
Early Stages ◽  
Metal Organic ◽  
First Principles Molecular Dynamics

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 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>

scholarly journals Interstitial Voids and Resultant Density of Liquid Water: A First-Principles Molecular Dynamics Study

ACS Omega ◽  
2018 ◽  
Vol 3 (2) ◽  
pp. 2010-2017 ◽  
Author(s):  
Sohag Biswas ◽  
Debashree Chakraborty ◽  
Bhabani S. Mallik
Keyword(s):  
Molecular Dynamics ◽  
Liquid Water ◽  
First Principles ◽  
First Principles Molecular Dynamics

Temperature dependence of the ultrafast vibrational echo spectroscopy of OD modes in liquid water from first principles simulations

2019 ◽  
Vol 21 (12) ◽  
pp. 6485-6498 ◽  
Author(s):  
Deepak Ojha ◽  
Amalendu Chandra
Keyword(s):  
Molecular Dynamics ◽  
Temperature Dependence ◽  
Liquid Water ◽  
First Principles ◽  
Spectral Diffusion ◽  
Vibrational Echo ◽  
First Principles Molecular Dynamics

The temperature dependence of the vibrational spectral diffusion of OD modes in liquid water is investigated through calculations of vibrational echo spectral observables from first principles molecular dynamics.

Model first principles molecular dynamics study on the fate of vibrationally excited states in liquid water

2006 ◽  
Vol 104 (13-14) ◽  
pp. 2093-2100
Author(s):  
E. Broclawik ◽  
A. R. Shaikh ◽  
Q. Pei ◽  
K. Chiba ◽  
Y. Sasaki ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Excited States ◽  
Liquid Water ◽  
First Principles ◽  
Vibrationally Excited ◽  
First Principles Molecular Dynamics
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