Coarse molecular-dynamics analysis of an order-to-disorder transformation of a krypton monolayer on graphite

Miguel A. Amat, Marco Arienti, Vladimir A. Fonoberov, Ioannis G. Kevrekidis, Dimitrios Maroudas

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Abstract

The thermally induced order-to-disorder transition of a monolayer of krypton (Kr) atoms adsorbed on a graphite surface is studied based on a coarse molecular-dynamics (CMD) approach for the bracketing and location of the transition onset. A planar order parameter is identified as a coarse variable, ψ, that can describe the macroscopic state of the system. Implementation of the CMD method enables the construction of the underlying effective free-energy landscapes from which the transition temperature, Tt, is predicted. The CMD prediction of Tt is validated by comparison with predictions based on conventional molecular-dynamics (MD) techniques. The conventional MD computations include the temperature dependence of the planar order parameter, the specific heat, the Kr-Kr pair correlation function, the mean square displacement and corresponding diffusion coefficient, as well as the equilibrium probability distribution function of Kr-atom coordinates. Our findings suggest that the thermally induced order-to-disorder transition at the conditions examined in this study appears to be continuous. The CMD implementation provides substantial computational gains over conventional MD.

Original languageEnglish (US)
Article number184106
JournalJournal of Chemical Physics
Volume129
Issue number18
DOIs
StatePublished - Nov 24 2008

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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