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Article
Coarse molecular-dynamics analysis of an order-to-disorder transformation of a krypton monolayer on graphite
Journal of Chemical Physics (2008)
  • Dimitrios Maroudas, University of Massachusetts - Amherst
  • I. G Kevrekidis
  • V. A Fonoberov
  • M. Arienti
  • M. A Amat
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.

Disciplines
Publication Date
2008
Publisher Statement
Copyright 2008 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
Citation Information
Dimitrios Maroudas, I. G Kevrekidis, V. A Fonoberov, M. Arienti, et al.. "Coarse molecular-dynamics analysis of an order-to-disorder transformation of a krypton monolayer on graphite" Journal of Chemical Physics Vol. 1290 Iss. 18 (2008)
Available at: http://works.bepress.com/dimitrios_maroudas/4/