Kinetic Modelling of Processes on Surfaces
Many processes on surfaces such as diffusion, desorption etc. are hindered by large energetic barriers. On a microscopic time scale, these processes occur very rarely. Many unsuccessful attempts are performed before eventually the corresponding barrier is crossed. The time between two successful events can easily be in the order of nanoseconds or even longer. In any microscopic molecular dynamics simulation all unsuccessful events are explicitly included. Since the time scale of MD runs is typically limited to picoseconds, the simulation of these rare events is prohibited. Besides, such a simulation would mean a waste of computer time because a lot of useless information would be gathered.
KeywordsStep Edge Transition State Theory Stable Cluster Minimum Energy Path Kinetic Monte Carlo
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