Canonical and microcanonical Monte Carlo simulations of lattice-gas mixtures.

نویسندگان

  • Carlos E Fiore
  • Vera B Henriques
  • Mario J de Oliveira
چکیده

We propose strict canonical and microcanonical Monte Carlo algorithms for an arbitrary lattice-gas binary mixture. We deduce formulas that allow us to obtain field quantities over the ensembles in which their conjugate extensive quantities are conserved. As an example, we have considered a lattice-gas mixture that is equivalent to the spin-1 Blume-Emery-Griffiths model [Phys. Rev. A 4, 1071 (1971)]. For a finite system and near a phase coexistence, the field as a function of its extensive conjugate shows a loop that disappears in the thermodynamic limit giving rise to the usual tie line. The first-order phase transition was determined by the use of three criteria.

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عنوان ژورنال:
  • The Journal of chemical physics

دوره 125 16  شماره 

صفحات  -

تاریخ انتشار 2006