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• W2404596789 endingPage "045001" @default.
• W2404596789 startingPage "045001" @default.
• W2404596789 abstract "Different dynamical Monte Carlo algorithms to investigate molecule formation on surfaces are developed, evaluated and compared with the deterministic approach based on reaction-rate equations. These include a null event algorithm, the n-fold way/BKL algorithm and an 'hybrid' variant of the latter. NO2 formation by NO oxidation on Pyrex and O recombination on silica with the formation of O2 are taken as case studies. The influence of the grid size on the CPU calculation time and the accuracy of the results is analysed. The role of Langmuir–Hinsehlwood recombination involving two physisorbed atoms and the effect of back diffusion and its inclusion in a deterministic formulation are investigated and discussed. It is shown that dynamical Monte Carlo schemes are flexible, simple to implement, describe easily elementary processes that are not straightforward to include in deterministic simulations, can run very efficiently if appropriately chosen and give highly reliable results. Moreover, the present approach provides a relatively simple procedure to describe fully coupled surface and gas phase chemistries." @default.
• W2404596789 created "2016-06-24" @default.
• W2404596789 creator A5050777332 @default.
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• W2404596789 date "2016-05-23" @default.
• W2404596789 modified "2023-09-25" @default.
• W2404596789 title "Dynamical Monte Carlo methods for plasma-surface reactions" @default.
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• W2404596789 doi "https://doi.org/10.1088/0963-0252/25/4/045001" @default.
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