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Thermodynamic properties of fluids with Lennard?Jones?Gauss potential from computer simulation and the coupling parameter series expansion

Abstract: Monte Carlo NpT simulations have been performed to obtain the pressure, excess enthalpy, excess internal energy, isothermal compressibility coefficient, thermal expansion coefficient and constant-pressure excess heat capacity of fluids with several kinds of Lennard?Jones?Gauss potential models from subcritical to supercritical and from vapour to liquid states. These data have been used to assess the performance of a perturbation theory, namely the coupling parameter series expansion (CPSE) of the Helmholtz free energy, for continuous potential models without hard-sphere core. The main findings are summarised as follows: (1) The analysis of the results for the constant-pressure excess heat capacity shows that the CPSE is convergent until seventh order. (2) The seventh-order CPSE, when combined with the simple Barker?Henderson (BH) effective hard-sphere diameter, predicts rather accurately the thermodynamic properties, except at high densities and low temperatures. (2) The loss of accuracy in these situations is attributed to the inadequacy of the BH prescription that does not account for the density dependence of the effective hard-sphere diameter. (3) The CPSE performance is rather insensitive to the details of the potential model considered.

 Fuente: Molecular Physics, Vol, 116, nº 04, Pp. 491-506 (2018)

Editorial: Taylor and Francis Ltd.

 Año de publicación: 2018

Nº de páginas: 16

Tipo de publicación: Artículo de Revista

 DOI: 10.1080/00268976.2017.1406162

ISSN: 0026-8976,1362-3028

Proyecto español: FIS2009-09616

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