A model for the kinetics of protein folding: Kinetic Monte Carlo simulations and analytical results

2002 ◽  
Vol 116 (12) ◽  
pp. 5205 ◽  
Author(s):  
Dmitrii E. Makarov ◽  
Horia Metiu
Keyword(s):  
Monte Carlo ◽  
Protein Folding ◽  
Monte Carlo Simulations ◽  
Kinetic Monte Carlo ◽  
Analytical Results ◽  
Kinetic Monte Carlo Simulations ◽  
Kinetics Of

scholarly journals Kinetic lattice Monte-Carlo simulations on the ordering kinetics of free and supported FePt L10-nanoparticles

2011 ◽  
Vol 2 ◽  
pp. 40-46 ◽  
Author(s):  
Michael Müller ◽  
Karsten Albe
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Kinetic Monte Carlo ◽  
Bulk Diffusion ◽  
Particle Volume ◽  
Ordering Kinetics ◽  
Kinetic Monte Carlo Simulations ◽  
Thermodynamic Driving Force ◽  
Interface Segregation ◽  
Kinetics Of

The ordering kinetics in free and supported L10 nanoparticles was studied by means of lattice-based kinetic Monte-Carlo simulations. Starting from a fully disordered particle of Wulff shape, the simulations show that the nucleation of ordered domains is starting quickly on various (100) facets but is retarded in the particle volume due to the lack of vacancies compared with a thin film geometry. If a substrate is present, we do not find significant differences in the ordering behavior. This holds true, even if we impose a massively increased thermodynamic driving force for interface segregation, because the nucleation of ordered domains on free facets is significantly faster than the bulk diffusion of the segregating species to the interface. In cases where wetting of the substrate or surface facetting occurs, we find that diffusional atomic motion on the surface goes along with an enhanced long-range order.

Kinetic Monte Carlo simulations of heterogeneously catalyzed oxidation reactions

2014 ◽  
Vol 4 (3) ◽  
pp. 583-598 ◽  
Author(s):  
Franziska Hess ◽  
Herbert Over
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Kinetic Monte Carlo ◽  
Surface Species ◽  
Lateral Interactions ◽  
Oxidation Reactions ◽  
Oxidation Of Co ◽  
Kinetic Monte Carlo Simulations ◽  
Kinetics Of ◽  
Catalyzed Oxidation

In this perspective, we focus on the catalyzed oxidation of CO and HCl over the model catalyst RuO2(110) and how the kinetics of these reactions can only properly be modeled by kinetic Monte Carlo (kMC) simulations when lateral interactions of the surface species are taken into account.

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