scholarly journals A derivation and scalable implementation of the synchronous parallel kinetic Monte Carlo method for simulating long-time dynamics

2017 ◽  
Vol 219 ◽  
pp. 246-254 ◽  
Author(s):  
Hye Suk Byun ◽  
Mohamed Y. El-Naggar ◽  
Rajiv K. Kalia ◽  
Aiichiro Nakano ◽  
Priya Vashishta
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Method ◽  
Kinetic Monte Carlo ◽  
Kinetic Monte Carlo Method ◽  
Time Dynamics ◽  
Long Time ◽  
Long Time Dynamics

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.

scholarly journals Computing Long Time Dynamics using Dynamically Corrected Kinetic Monte Carlo (DC-KMC)

2019 ◽  
Vol 116 (3) ◽  
pp. 166a
Author(s):  
Animesh Agarwal ◽  
Cesar A. Lopez ◽  
Nicolas W. Hengartner ◽  
Sandrasegaram Gnanakaran ◽  
Arthur F. Voter
Keyword(s):  
Monte Carlo ◽  
Kinetic Monte Carlo ◽  
Time Dynamics ◽  
Long Time ◽  
Long Time Dynamics

Simulation of degradation of the organic contaminants ethylene glycol and phenol by iron nanoparticles using the kinetic Monte Carlo method

RSC Advances ◽  
2014 ◽  
Vol 4 (62) ◽  
pp. 32928-32933 ◽  
Author(s):  
Hamed Moradmand Jalali
Keyword(s):  
Hydrogen Peroxide ◽  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Monte Carlo Method ◽  
Ethylene Glycol ◽  
Organic Contaminants ◽  
Iron Nanoparticles ◽  
Kinetic Monte Carlo ◽  
Kinetic Monte Carlo Method ◽  
System P

We applied kinetic Monte Carlo simulation to study the kinetics and mechanisms of the degradation of the organic pollutants ethylene glycol and phenol by iron(iii) nanoparticles and hydrogen peroxide as the catalytic system.

Silver monolayer formation on Cu(110) by kinetic Monte Carlo method

2019 ◽  
Vol 134 (4) ◽  
Author(s):  
Moloudi Dardouri ◽  
Khalid Sbiaai ◽  
Abdessamad Hassani ◽  
Abdellatif Hasnaoui ◽  
Yahia Boughaleb ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Method ◽  
Kinetic Monte Carlo ◽  
Kinetic Monte Carlo Method ◽  
Monolayer Formation
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