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

Andrea Gabrieli, Pierfranco Demontis*, Federico G. Pazzona, and Giuseppe B. Suffritti

  • 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

  • *demontis@uniss.it
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Phys. Rev. E 83, 056705 – Published 11 May, 2011

DOI: https://doi.org/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.

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      References (37)

      1. J. Kärger and D. M. Ruthven, Diffusion in Zeolites and Other Microporous Materials, 1st ed. (Wiley, New York, 1992).
      2. D. M. Ruthven, Principles of Adsorption and Adsorption Processes, 1st ed. (Wiley, New York, 1984).
      3. G. Sastre and A. Corma, J. Mol. Catal. A: Chem. 305, 3 (2009).
      4. A. Huwe, F. Kremer, P. Behrens, and W. Schwieger, Phys. Rev. Lett. 82, 2338 (1999).
      5. B. Smit and T. L. M. Maesen, Chem. Rev. 108, 4125 (2008).
      6. A. C. Stuart, D. Collins, and D. G. Vlachos, J. Chem. Phys. 129, 184101 (2008).
      7. F. G. Pazzona, A Cellular Automata Model for Diffusion and Adsorption in Zeolites: Construction of a Mesoscopic Model (LAP Lambert Academic, Saarbrücken, Germany, 2010).
      8. C. Colella, P. Aprea, B. de Gennaro, and B. Liguori, eds., Proceedings of the 16th International Zeolite Conference (A. De Frede, Naples, Italy, 2010).
      9. K. A. Fichthorn and W. H. Weinberg, J. Chem. Phys. 95, 1090 (1991).
      10. A. B. Bortz, M. H. Kalos, and J. L. Lebowitz, J. Comput. Phys. 17, 10 (1975).
      11. A. Voter, Radiation Effects in Solids, in Proceedings of the NATO Advanced Study Institute on Radiation Effects in Solids, edited by Kurt E. Sickafus, Eugene A. Kotomin, and Blas P. Uberuaga, NATO Science Series II: Mathematics, Physics and Chemistry, Vol. 235, pp. 1–23.
      12. B. D. Lubachevsky, J. Comput. Phys. 75, 103 (1988).
      13. Y. Shim and J. G. Amar, Phys. Rev. B 71, 115436 (2005).
      14. E. Martínez, J. Marian, M. H. Kalos, and J. M. Perlado, J. Comput. Phys. 227, 3804 (2008).
      15. Y. Shim and J. G. Amar, Phys. Rev. B 71, 125432 (2005).
      16. B. D. Lubachevsky and A. Weiss, CoRR cs.DC/0405053 (2004).
      17. M. Merrick and K. A. Fichthorn, Phys. Rev. E 75, 011606 (2007).
      18. S. Namuangruk, P. Pantu, and J. Limtrakul, J. Catal. 225, 523 (2004).
      19. P. Demontis, S. Yashonath, and M. L. Klein, J. Phys. Chem. 93, 5016 (1989).
      20. A. N. Fitch, H. Jobic, and A. J. Renouprez, J. Phys. Chem. 90, 1311 (1986).
      21. S. M. Auerbach, N. J. Henson, A. K. Cheetam, and H. I. Metiu, J. Phys. Chem. 99, 10600 (1995).
      22. S. M. Auerbach, L. M. Bull, N. J. Henson, H. I. Metiu, and A. K. Cheetam, J. Phys. Chem. 100, 5923 (1996).
      23. S. M. Auerbach and H. I. Metiu, J. Chem. Phys. 105, 3753 (1996).
      24. C. Saravanan and S. M. Auerbach, J. Chem. Phys. 107, 8120 (1997).
      25. C. Saravanan and S. M. Auerbach, J. Chem. Phys. 107, 8132 (1997).
      26. C. Saravanan and S. M. Auerbach, J. Chem. Phys. 110, 11000 (1999).
      27. G. Vitale, C. F. Mellot, L. M. Bull, and A. K. Cheetam, J. Phys. Chem. B 101, 4559 (1997).
      28. S. M. Auerbach, Int. Rev. Phys. Chem. 19, 155 (2000).
      29. E. S. Hood, B. H. Toby, and W. H. Weinberg, Phys. Rev. Lett. 55, 2437 (1985).
      30. P. Demontis, F. G. Pazzona, and G. B. Suffritti, J. Phys. Chem. B 110, 13554 (2006).
      31. P. Demontis, F. G. Pazzona, and G. B. Suffritti, J. Chem. Phys. 126, 194709 (2007).
      32. P. Demontis, F. G. Pazzona, and G. B. Suffritti, J. Chem. Phys. 126, 194710 (2007).
      33. A. Germanus, J. Kärger, and H. Pfeifer, Zeolites 4, 188 (1984).
      34. A. Chatterjee and D. Vlachos, J. Comput.-Aided Mater. Des. 14, 253 (2007).
      35. T. P. Schulze, Phys. Rev. E 65, 036704 (2002).
      36. C. Baerlocher, W. Meier, and D. Olson, Atlas of Zeolite Framework Types (Elsevier, Amsterdam, 2001).
      37. A. Phan, C. J. Doonan, F. J. Uribe-romo, C. B. Knobler, M. O’Keeffe, and O. M. Yaghi, Acc. Chem. Res. 43, 58 (2010).

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      Phys. Rev. E 83, 056705– Published 11 May, 2011
      • Received 10 February 2011

      ©2011 American Physical Society

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