It was noted that simulation tools such as kinetic Monte Carlo had proved to be very effective in the study of adsorption and diffusion phenomena in microporous materials, but had been found to be very inefficient when simulation times and length-scales were extended. Here the possibility was explored of applying a discrete version of the Martínez synchronous parallel kinetic Monte Carlo algorithm to the study of aromatic hydrocarbon diffusion in zeolites. The efficiency of this algorithm was investigated as a function of the number of processors and domain size. It was shown that, with an accurate choice of domain size, it was possible to achieve very good efficiencies; thus permitting the effective extension of the space and time scales of the simulated system.

Speeding Up Simulation of Diffusion in Zeolites by a Parallel Synchronous Kinetic Monte Carlo Algorithm. A.Gabrieli, P.Demontis, F.G.Pazzona, G.B.Suffritti: Physical Review E, 2011, 83[5], 056705