Part 3 - Kinetic Monte Carlo Simulations of Surface Reactions

The last lecture of this series concerns the simulation of surface reactions with on-lattice kinetic Monte Carlo. After a brief motivation, we discuss the fundamendals of transition state theory for the estimation of kinetic constants of elementary reaction events. We then discuss the KMC method for simulating entire reaction pathways on catalytic surfaces, and move on to more advanced topics specific to the graph-theoretical KMC implementation, which Zacros incoroporates.

Lecture slides in pdf format (opens in a new window).

 

 

 

 

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