Entropy calculations in multisite-occupancy adsorption: thermodynamic integration from artificial hamil tonians

摘要

The general basis for accurate entropy calculations of generalized lattice gases is presented. The me-thd relies upon the definition of an artificial Hamiltonian and thermodynamic integration. Entropy of interacting dimers and trimers in one and two-dimensional regular lattices are shown. Novel features of the coverage and temperature dependence of entropy in these systems are discussed.