The hydrogen storage properties of Mg-intermetallic-hydrides by ab initio calculations and kinetic Monte Carlo simulations

2020 ◽  
Vol 45 (19) ◽  
pp. 11158-11166 ◽  
Author(s):  
M. Abdellaoui ◽  
M. Lakhal ◽  
H. Benzidi ◽  
O. Mounkachi ◽  
A. Benyoussef ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Hydrogen Storage ◽  
Monte Carlo Simulations ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Kinetic Monte Carlo ◽  
Hydrogen Storage Properties ◽  
Kinetic Monte Carlo Simulations ◽  
Storage Properties

Kinetic Monte Carlo simulations of C diffusion on β-SiC(111) based on ab initio calculations

2005 ◽  
Vol 169 (1-3) ◽  
pp. 50-53 ◽  
Author(s):  
M.C. Righi ◽  
C.A. Pignedoli ◽  
R. Di Felice ◽  
C.M. Bertoni ◽  
A. Catellani
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Kinetic Monte Carlo ◽  
Kinetic Monte Carlo Simulations

Ab initio Kinetic Monte Carlo simulations of dissolution at the NaCl–water interface

2014 ◽  
Vol 16 (41) ◽  
pp. 22545-22554 ◽  
Author(s):  
Jian-Cheng Chen ◽  
Bernhard Reischl ◽  
Peter Spijker ◽  
Nico Holmberg ◽  
Kari Laasonen ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Ab Initio ◽  
Kinetic Monte Carlo ◽  
Water Interface ◽  
Kinetic Monte Carlo Simulations

We have used ab initio molecular dynamics (AIMD) and Kinetic Monte Carlo simulations to study the interaction of water with the NaCl surface.

From the perspectives of DFT calculations, thermodynamic modeling, and kinetic Monte Carlo simulations: the interaction between hydrogen and Sc2C monolayers

2020 ◽  
Vol 22 (8) ◽  
pp. 4387-4401
Author(s):  
Thong Nguyen-Minh Le ◽  
Cheng-chau Chiu ◽  
Jer-Lai Kuo
Keyword(s):  
Monte Carlo ◽  
Dft Calculations ◽  
Hydrogen Storage ◽  
Monte Carlo Simulations ◽  
Electronic Properties ◽  
Thermodynamic Modeling ◽  
Kinetic Monte Carlo ◽  
Hydrogen Sensor ◽  
Kinetic Monte Carlo Simulations

Analysis of the thermodynamics, kinetics and electronic properties of Sc2C shows that it may be more suitable as a hydrogen sensor than for hydrogen storage.

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