By A.P.J. Jansen

ISBN-10: 3642294871

ISBN-13: 9783642294877

ISBN-10: 364229488X

ISBN-13: 9783642294884

Kinetic Monte Carlo (kMC) simulations nonetheless symbolize a relatively new quarter of analysis, with a swiftly transforming into variety of guides. by and large, kMC may be utilized to any procedure describable as a suite of minima of a potential-energy floor, the evolution of to be able to then be considered as hops from one minimal to a neighboring one. The hops in kMC are modeled as stochastic strategies and the algorithms use random numbers to figure out at which occasions the hops ensue and to which neighboring minimal they cross.
Sometimes this technique can be known as dynamic MC or Stochastic Simulation set of rules, specifically whilst it's utilized to fixing macroscopic expense equations.

This booklet has goals. First, it's a primer at the kMC process (predominantly utilizing the lattice-gas version) and hence a lot of the e-book may also be necessary for purposes except to floor reactions. moment, it's meant to coach the reader what should be realized from kMC simulations of floor response kinetics.

With those targets in brain, the current textual content is conceived as a self-contained advent for college students and non-specialist researchers alike who're drawn to getting into the sector and studying concerning the subject from scratch.

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Extra info for An Introduction to Kinetic Monte Carlo Simulations of Surface Reactions

Example text

This example shows that there are situations in which the number of values of rate constants is relatively small even with lateral interactions, but the exponential dependence on Senv will often necessitate another approach. We want to reduce the number of values for the rate constants, because these values are generally hard to determine as will be shown in Chap. 4. For a lattice-gas model it is often possible to split the effect of the lateral interactions from the determination of a rate constants without lateral interactions.

A. McQuarrie, Statistical Mechanics (Harper, New York, 1976) 48. R. Becker, Theorie der Wärme (Springer, Berlin, 1985) 49. J. Jansen, J. Chem. Phys. 94, 8444 (1991) 50. E. Kreyszig, Advanced Engineering Mathematics (Wiley, New York, 1993) 51. H. Zemanian, Distribution Theory and Transform Analysis (Dover, New York, 1987) 52. A. W. Niemantsverdriet, Chemical Kinetics and Catalysis (Plenum, New York, 1995) 53. G. Henkelman, G. Jóhannesson, H. Jónsson, in Progress in Theoretical Chemistry and Physics, ed.

The second term of Eq. 6) therefore represents the contribution to the probabilities if no process occurs between times 0 and t , some process occurs at time t , and then no process occurs between times t and t . So the second term stands for the contribution to the probabilities if a single process occurs between times 0 and t . Subsequent terms represent contributions if two, three, four, et cetera processes occur. (Note that we use the term process for any change of the configuration. This includes chemical reactions, but also for example diffusional hops of adsorbates from one site to a neighboring one.

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An Introduction to Kinetic Monte Carlo Simulations of Surface Reactions by A.P.J. Jansen


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