Molecular Dynamics Simulations of Breathing MOFs: Structural Transformations of MIL-53(Cr) upon Thermal Activation and CO2Adsorption

2008 ◽  
Vol 47 (44) ◽  
pp. 8487-8491 ◽  
Author(s):  
Fabrice Salles ◽  
Aziz Ghoufi ◽  
Guillaume Maurin ◽  
Robert G. Bell ◽  
Caroline Mellot-Draznieks ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Thermal Activation ◽  
Structural Transformations ◽  
Dynamics Simulations

Molecular Dynamics Simulations of Breathing MOFs: Structural Transformations of MIL-53(Cr) upon Thermal Activation and CO2Adsorption

2008 ◽  
Vol 120 (44) ◽  
pp. 8615-8619 ◽  
Author(s):  
Fabrice Salles ◽  
Aziz Ghoufi ◽  
Guillaume Maurin ◽  
Robert G. Bell ◽  
Caroline Mellot-Draznieks ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Thermal Activation ◽  
Structural Transformations ◽  
Dynamics Simulations

scholarly journals Structural transformations of graphene exposed to nitrogen plasma: quantum chemical molecular dynamics simulations

2019 ◽  
Vol 21 (23) ◽  
pp. 12112-12120
Author(s):  
Seokjin Moon ◽  
Yuh Hijikata ◽  
Stephan Irle
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Quantum Chemical ◽  
Structural Transformations ◽  
Nitrogen Plasma ◽  
Dynamics Simulations ◽  
Quantum Chemical Molecular Dynamics

Non-equilbrium quantum chemical molecular dynamics simulations of graphene nitrogenation in plasma reveal the importance of cooperative nitrogen rearrangements.

Hydrogen doping in wide-bandgap amorphous In–Ga–O semiconductors

2020 ◽  
Vol 8 (43) ◽  
pp. 15436-15449
Author(s):  
Julia E. Medvedeva ◽  
Bishal Bhattarai
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Long Range ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Structural Transformations ◽  
Wide Bandgap ◽  
Computationally Intensive ◽  
Dynamics Simulations

Microscopic mechanisms of the formation of H defects and their role in passivation of under-coordinated atoms, short- and long-range structural transformations, and the resulting electronic properties of amorphous In–Ga–O with In : Ga = 6 : 4 are investigated using computationally-intensive ab initio molecular dynamics simulations and accurate density-functional calculations.

Magneto-elastic coupling as a key to microstructural response of magnetic elastomers with flake-like particles

Soft Matter ◽  
2022 ◽  
Author(s):  
Alla Dobroserdova ◽  
Malte Schuemann ◽  
Dmitry Borin ◽  
Ekaterina V. Novak ◽  
Stefan Odenbach ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Magnetic Fields ◽  
Molecular Dynamics Simulations ◽  
Structural Transformations ◽  
Elastic Coupling ◽  
Dynamics Simulations ◽  
Magnetic Elastomers

Using the combination of experiment and molecular dynamics simulations, we investigate structural transformations in magnetic elastomers with NdFeB flake-like particles, caused by applied moderate magnetic fields. We explain why and...

scholarly journals Thermal activation of methane by MgO+: temperature dependent kinetics, reactive molecular dynamics simulations and statistical modeling

2020 ◽  
Vol 22 (16) ◽  
pp. 8913-8923
Author(s):  
Brendan C. Sweeny ◽  
Hanqing Pan ◽  
Asmaa Kassem ◽  
Jordan C. Sawyer ◽  
Shaun G. Ard ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Statistical Modeling ◽  
Thermal Activation ◽  
Methane Activation ◽  
Atomistic Simulations ◽  
Temperature Dependent ◽  
Reactive Molecular Dynamics ◽  
Dynamics Simulations

The kinetics methane activation (MgO+ + CH4) was studied experimentally and computationally by running and analyzing reactive atomistic simulations.

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