Kinetic Lattice Model for Long-Time Chemical Phenomena: Introduction of Time-Scale into Monte Carlo Simulation

1999 ◽  
Vol 21 (5-6) ◽  
pp. 343-355
Author(s):  
Masataka Nagaoka ◽  
Katsuhiro Suenobu ◽  
Tokio Yamabe
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Lattice Model ◽  
Time Scale ◽  
Long Time ◽  
Kinetic Lattice

Monte Carlo simulation of a lattice model for micelle formation

1994 ◽  
Vol 101 (1) ◽  
pp. 645-650 ◽  
Author(s):  
Américo T. Bernardes ◽  
Vera B. Henriques ◽  
Paulo M. Bisch
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Lattice Model ◽  
Micelle Formation

scholarly journals Simulations of long time scale dynamics using the dimer method

2001 ◽  
Vol 677 ◽  
Author(s):  
Graeme Henkelman ◽  
Hannes Jónsson
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Method ◽  
Transition State ◽  
Time Scale ◽  
Transition State Theory ◽  
Kinetic Monte Carlo ◽  
Chem Phys ◽  
State Theory ◽  
Kinetic Monte Carlo Method ◽  
Long Time

We have carried out long time scale simulations where the “dimer method” [G. Henkelman and H. Jónsson, J. Chem. Phys. 111, 7010 (1999)] is used to find the mechanism and estimate the rate of transitions within harmonic transition state theory and time is evolved by using the kinetic Monte Carlo method. Unlike traditional applications of kinetic Monte Carlo, the atoms are not assigned to lattice sites and a list of all possible transitions does not need to be specified beforehand. Rather, the relevant transitions are found on the y during the simulation. An application to the diffusion and island formation of Al adatoms on an Al(100) surface is presented.

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