@article{38951,
  keywords = {Adsorption, graphite, krypton, phase-diagram, 2nd   virial-coefficients, commensurate-incommensurate transition, computer-simulation, free energy, he-ar, helium, intermolecular   forces, molecular dynamics method, monolayers, noble-gases, order-disorder transformations, potential-energy curve, repulsive wall, specific heat, surface   diffusion},
  author = {Miguel Amat and Marco Arienti and Vladimir Fonoberov and Ioannis Kevrekidis and Dimitrios Maroudas},
  title = {Coarse molecular-dynamics analysis of an order-to-disorder transformation of a krypton monolayer on graphite},
  abstract = { <p>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, psi, 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, T(t), is predicted. The CMD prediction of T(t) 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.</p> },
  year = {2008},
  journal = {Journal of Chemical Physics},
  volume = {129},
  pages = {184106},
  month = {11/2008},
  isbn = {0021-9606},
  language = {English},
}