title: Speeding up simulation of diffusion in zeolites by a parallel synchronous kinetic Monte Carlo algorithm.
abstract: Understanding the behaviors of molecules in tight confinement is a challenging task. Standard simulation tools like kinetic Monte Carlo have proven to be very effective in the study of adsorption and diffusion phenomena in microporous materials, but they turn out to be very inefficient when simulation time and length scales are extended. In this paper we have explored the possibility of application of a discrete version of the synchronous parallel kinetic Monte Carlo algorithm introduced by Martínez et al. [J. Comput. Phys. 227, 3804 (2008)] to the study of aromatic hydrocarbons diffusion in zeolites. The efficiency of this algorithm is investigated as a function of the number of processors and domain size. We show that with an accurate choice of domains size it is possible to achieve very good efficiencies thus permitting us to effectively extend space and time scales of the simulated system.
authors: Dipartimento di Chimica, Università degli Studi di Sassari and Consorzio Interuniversitario Nazionale per la Scienza e Tecnologia dei Materiali (INSTM), Unità di Ricerca di Sassari, via Vienna, 2, I-07100 Sassari, Italy.
authors: Andrea
authors: A
authors: Gabrieli
authors: Pierfranco
authors: P
authors: Demontis
authors: Federico G
authors: FG
authors: Pazzona
authors: Giuseppe B
authors: GB
authors: Suffritti