It was argued that the adaptive kinetic Monte Carlo method was a powerful simulation technique for investigating key kinetic processes in molecular solids. The applicability of the method was demonstrated by simulating the diffusion of a CO ad-molecule on an ice surface. The CO diffusion was found to exhibit Arrhenius behavior, and the activation energy for diffusion was determined to be 50meV. A coarse-grain algorithm was applied which greatly enhanced the efficiency of the simulations at temperatures down to 10K without altering the underlying physical processes. It was concluded that a combination of on- and off-lattice kinetic Monte Carlo techniques was a good way to simulate large-scale processes in molecular solids over long time-spans.

Long-Timescale Simulations of Diffusion in Molecular Solids. L.J.Karssemeijer, A.Pedersen, H.Jónsson, H.M.Cuppen: Physical Chemistry Chemical Physics, 2012, 14[31],10844-52