Configurational entropy in generalized lattice-gas models

A. J. RAMIREZ-PASTOR; F. ROMÁ; J. L. RICCARDO

INTERNATIONAL JOURNAL OF MODERN PHYSICS B

World Scientific Publishing

Lugar: Singapur; Año: 2009 vol. 23 p. 4589 - 4627

0217-9792

In this review, we present our recent results concerning accurate calculations of configurational entropy in generalized lattice-gas models. The calculations are based on the use of the thermodynamic integration method. Different applications (or systems) have beenconsidered. Namely, systems in presence of (i) anisotropy, (ii) energetic heterogeneity, (iii) geometric heterogeneity, and (iv) multisite-occupancy adsorption. Total energy is calculated by means of the Monte Carlo simulation. Then the entropy is obtained by using thermodynamic integration starting at a known reference state. In case (iv), themethod relies upon the definition of an artificial Hamiltonian associated with the system of interest for which the entropy of a reference state can be exactly known. Thermodynamic integration is then applied to obtain the entropy in a given state of the system of interest. A rich variety of behaviors is found and analyzed in the context of the lattice-gas theory.