The first step in a KMC simulation is to define a list of possible events and their corresponding rate constants. Each event represents a specific process, such as the adsorption of a molecule onto a catalytic surface or the diffusion of an adsorbed species. The rate constants are often determined from experimental data or quantum mechanical calculations.
Once the events and rates are defined, the simulation proceeds by randomly selecting an event based on its probability, which is proportional to its rate constant. The system is then updated to reflect the occurrence of this event, and the time is incremented according to the chosen event's rate. This process is repeated until the simulation reaches the desired end time or number of events.
