An overview of spatial microscopic and accelerated kinetic Monte Carlo methods
The microscopic spatial kinetic Monte Carlo (KMC) method has been employed extensively
in materials modeling. In this review paper, we focus on different traditional and multiscale …
in materials modeling. In this review paper, we focus on different traditional and multiscale …
Realistic multisite lattice-gas modeling and KMC simulation of catalytic surface reactions: kinetics and multiscale spatial behavior for CO-oxidation on metal (1 0 0) …
A realistic molecular-level description of catalytic reactions on single-crystal metal surfaces
can be provided by stochastic multisite lattice-gas (msLG) models. This approach has …
can be provided by stochastic multisite lattice-gas (msLG) models. This approach has …
Generalized temporal acceleration scheme for kinetic monte carlo simulations of surface catalytic processes by scaling the rates of fast reactions
A novel algorithm is presented that achieves temporal acceleration during kinetic Monte
Carlo (KMC) simulations of surface catalytic processes. This algorithm allows for the direct …
Carlo (KMC) simulations of surface catalytic processes. This algorithm allows for the direct …
Multiscale modeling for emergent behavior, complexity, and combinatorial explosion
DG Vlachos - AIChE journal, 2012 - osti.gov
Multiscale modeling for emergent behavior, complexity, and combinatorial explosion (Journal
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SQERTSS: Dynamic rank based throttling of transition probabilities in kinetic Monte Carlo simulations
T Danielson, JE Sutton, C Hin, DG Vlachos - Physical Review E—Statistical, Nonlinear, and Soft …, 2008 - APS
A coarse-time-step method is presented that enables the execution of multiple events at
each time increment of microscopic-lattice kinetic Monte Carlo simulations. The method …
each time increment of microscopic-lattice kinetic Monte Carlo simulations. The method …