Abstract
The paper discusses some aspects of a parallel, dynamic Monte Carlo (MC) simulation of a chemical surface reaction. First a previously unpublished sequential algorithm is given. Then a domain decomposition is applied in order to obtain a parallel algorithm. This algorithm has been implemented for the Ziff model of CO oxidation over a Platinum surface. Simulations have been done on two MIMD platforms, a 50 node Transputer system and a 4 node PowerXplorer system. The results of these simulations are compared to results found in the literature. The performance is compared to that of the sequential algorithm and for the Transputer implementation the scaling behaviour is discussed. The case study shows that the domain decomposition approach is a viable one. It also shows that more research is required in order to make firm, quantitative statements about its correctness.
Preview
Unable to display preview. Download preview PDF.
References
K. Binder, editor. Monte Carlo Methods in Statistical Physics, volume 7 of Topics in Current Physics. Springer-Verlag, 1979.
Eric Clément, Patrick Leroux-Hugon, Leonard M. Sander, and Panos Argyrakis. Statistical models for surface catalysis: Evidence for anomalous reaction rates. Journal of Chemical Physics, 98(30):7274–7277, 1994.
Daniel T. Gillespie. A general method for numerically simulating the stochastic time evolution of coupled chemical reactions. Journal of Computational Physics, 22:403–434, 1976.
Niaz Haider, A. Khaddaj Souheil, Mark R. Wilby, and Dimitri D. Vvedensky. Parallel Monte Carlo simulations of epitaxial growth. Computers in Physics, 9(1):85–96, January–February 1995.
Paul Meakin and Douglas J. Scalapino. Simple models for heterogeneous catalysis: Phase transition-like behavior in nonequilibrium systems. Journal of Chemical Physics, 87(1):731–741, July 1987.
Reuven Y. Rubinstein. Optimization, simulation and Sensitivity of Queueing Networks. Wiley Series in Probability and Mathematical Statistics. Wiley & Sons, 1986.
Rober M. Ziff and Benjamin B. Brosilow. Investigation of the first-order phase transition in the A-B 2 reaction model using a constant-coverage kinetic ensemble. Physical Review A, 46(8):4630–4633, October 1992.
Robert M. Ziff, Erdogan Gulari, and Yoav Barshad. Kinetic phase transistions in an irreversible surface-reaction model. Physical Review Letters, 56(24):2553–2556, June 1986.
Author information
Authors and Affiliations
Editor information
Rights and permissions
Copyright information
© 1996 Springer-Verlag Berlin Heidelberg
About this paper
Cite this paper
Segers, J., Lukkien, J., Hilbers, P. (1996). Parallel Monte Carlo simulation of chemical surface reactions: A case study. In: Liddell, H., Colbrook, A., Hertzberger, B., Sloot, P. (eds) High-Performance Computing and Networking. HPCN-Europe 1996. Lecture Notes in Computer Science, vol 1067. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3-540-61142-8_553
Download citation
DOI: https://doi.org/10.1007/3-540-61142-8_553
Published:
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-540-61142-4
Online ISBN: 978-3-540-49955-8
eBook Packages: Springer Book Archive