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Speeding up simulation of diffusion in zeolites by a parallel synchronous kinetic Monte Carlo algorithm

Gabrieli, Andrea and Demontis, Pierfranco and Pazzona, Federico Giovanni and Suffritti, Giuseppe Baldovino (2011) Speeding up simulation of diffusion in zeolites by a parallel synchronous kinetic Monte Carlo algorithm. Physical Review. E, Vol. 83 (5), p. 056705/1-8. eISSN 1550-2376. Article.

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DOI: 10.1103/PhysRevE.83.056705

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.

Item Type:Article
ID Code:6672
Status:Published
Refereed:Yes
Uncontrolled Keywords:Kinetic Monte Carlo algorithm, microporous materials, aromatic hydrocarbons diffusion, zeolites
Subjects:Area 03 - Scienze chimiche > CHIM/02 Chimica fisica
Divisions:002 Altri enti e centri di ricerca del Nord Sardegna > INSTM-Consorzio Interuniversitario Nazionale per la Scienza e la Tecnologia dei Materiali, Unità di ricerca di Sassari
001 Università di Sassari > 01 Dipartimenti > Chimica
Publisher:The American Physical Society
eISSN:1550-2376
Deposited On:24 Nov 2011 13:09

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