Reactive adsorption of ammonia and ammonia/water on CuBTC metal-organic framework: A ReaxFF molecular dynamics simulation

2013 ◽  
Vol 138 (3) ◽  
pp. 034102 ◽  
Author(s):  
Liangliang Huang ◽  
Teresa Bandosz ◽  
Kaushik L. Joshi ◽  
Adri C. T. van Duin ◽  
Keith E. Gubbins
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Metal Organic Framework ◽  
Dynamics Simulation ◽  
Ammonia Water ◽  
Reactive Adsorption ◽  
Metal Organic ◽  
Organic Framework

ReaxFF molecular dynamics simulation of thermal stability of a Cu3(BTC)2 metal–organic framework

2012 ◽  
Vol 14 (32) ◽  
pp. 11327 ◽  
Author(s):  
Liangliang Huang ◽  
Kaushik L. Joshi ◽  
Adri C. T. van Duin ◽  
Teresa J. Bandosz ◽  
Keith E. Gubbins
Keyword(s):  
Molecular Dynamics ◽  
Thermal Stability ◽  
Molecular Dynamics Simulation ◽  
Metal Organic Framework ◽  
Dynamics Simulation ◽  
Metal Organic ◽  
Thermal Stability Of ◽  
Organic Framework

scholarly journals Metal–Organic Framework (MOF) through the Lens of Molecular Dynamics Simulation: Current Status and Future Perspective

2020 ◽  
Vol 4 (2) ◽  
pp. 75 ◽  
Author(s):  
Amin Hamed Mashhadzadeh ◽  
Ali Taghizadeh ◽  
Mohsen Taghizadeh ◽  
Muhammad Tajammal Munir ◽  
Sajjad Habibzadeh ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Metal Organic Framework ◽  
Theoretical Perspective ◽  
Industrial Applications ◽  
Dynamics Simulation ◽  
Current Status ◽  
Future Perspective ◽  
Short Period ◽  
Metal Organic

As hybrid porous structures with outstanding properties, metal–organic frameworks (MOFs) have entered into a large variety of industrial applications in recent years. As a result of their specific structure, that includes metal ions and organic linkers, MOFs have remarkable and tunable properties, such as a high specific surface area, excellent storage capacity, and surface modification possibility, making them appropriate for many industries like sensors, pharmacies, water treatment, energy storage, and ion transportation. Although the volume of experimental research on the properties and performance of MOFs has multiplied over a short period of time, exploring these structures from a theoretical perspective such as via molecular dynamics simulation (MD) requires a more in-depth focus. The ability to identify and demonstrate molecular interactions between MOFs and host materials in which they are incorporates is of prime importance in developing next generations of these hybrid structures. Therefore, in the present article, we have presented a brief overview of the different MOFs’ properties and applications from the most recent MD-based studies and have provided a perspective on the future developments of MOFs from the MD viewpoint.

scholarly journals Thermal and Guest-Assisted Structural Transition in the NH2-MIL-53(Al) Metal Organic Framework: A Molecular Dynamics Simulation Investigation

Nanomaterials ◽  
2018 ◽  
Vol 8 (7) ◽  
pp. 531 ◽  
Author(s):  
Roald Boulé ◽  
Claire Roland ◽  
Laurent Le Pollés ◽  
Nathalie Audebrand ◽  
Aziz Ghoufi
Keyword(s):  
Molecular Dynamics ◽  
Structural Transition ◽  
Physical Mechanism ◽  
Metal Organic Framework ◽  
Dynamics Simulation ◽  
Reversible Transition ◽  
Metal Organic ◽  
Dynamics Simulations ◽  
Intramolecular Hydrogen ◽  
Organic Framework

Reversible structural transition between the Large (LP) and Narrow Pore (NP) forms (breathing phenomena) of the MIL-53(X, X = Al, Cr, Fe, Ga) Metal Organic Framework (MOF) is probably one of the most amazing physical properties of this class of soft-porous materials. Whereas great attention has been paid to the elucidation of the physical mechanism ruling this reversible transition, the effect of the functionalization on the flexibility has been less explored. Among functionalized MIL-53(Al) materials, the case of NH2-MIL-53(Al) is undoubtedly a very intriguing structural transition rarely observed, and the steadier phase corresponds to the narrow pore form. In this work, the flexibility of the NH2-MIL-53(Al) metal organic framework was investigated by means of molecular dynamics simulations. Guest (methanol) and thermal breathing of the NH2-MIL-53(Al) was thus explored. We show that it is possible to trigger a reversible transition between NP and LP forms upon adsorption, and we highlight the existence of stable intermediate forms and a very large pore phase. Furthermore, the NP form is found thermodynamically stable from 240 to 400 K, which is the result of strong intramolecular hydrogen bonds.

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