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Monte Carlo and theoretical calculations of the first four perturbation coefficients in the high temperature series expansion of the free energy for discrete and core-softened potential models

Abstract: The first four perturbation coefficients in the expansion of the Helmholtz free energy in power series of the inverse of the reduced temperature for a number of potential models with hard-sphere cores plus core-softened and discontinuous tails are obtained from Monte Carlo simulations. The potential models considered include square-well, double square-well, and square-shoulder plus square-well, with different potential parameters. These simulation data are used to evaluate the performance of a traditional macroscopic compressibility approximation (MCA) for the second order coefficient and a recent coupling parameter series expansion (CPSE) for the first four coefficients. Comprehensive comparison indicates the incapability of the MCA for the second order coefficient in most non-stringent situations, and significance of the CPSE in accurately calculating these four coefficients.

 Autoría: Zhou S., Solana J.,

 Fuente: The Journal of Chemical Physics, 2013,138(24), 244115 - (ERRATUM), 2013, 139(4), 049901

 Editorial: American Institute of Physics

 Fecha de publicación: 01/06/2013

 Nº de páginas: 8

 Tipo de publicación: Artículo de Revista

 DOI: 10.1063/1.4811285

 ISSN: 0021-9606,1089-7690

 Proyecto español: FIS2009-09616

 Url de la publicación: https://doi.org/10.1063/1.4811285