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.

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
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