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  • Title: Improvement on macroscopic compressibility approximation and beyond.
    Author: Zhou S.
    Journal: J Chem Phys; 2006 Oct 14; 125(14):144518. PubMed ID: 17042620.
    Abstract:
    A numerical procedure is proposed to extend the thermodynamic perturbation expansion (TPE) to a higher order. It is shown that the present second order term is superior to that due to a macroscopic compressibility approximation (MCA), a local compressibility approximation, and a superposition approximation by Barker and Henderson [Rev. Mod. Phys. 48, 587 (1976)]. Extensive model calculation and comparison with simulation data available in literature and supplied in the present report indicate that the present third order TPE is superior to a previous second order TPE based on the MCA, two previous perturbation theories, which are respectively based on an analytical mean spherical approximation for an Ornstein-Zernike equation, and an assumed explicit functional form for the Laplace transform of radial distribution function multiplied by radial distance, and a recent generalized van der Waals theory. The present critical temperature for a hard core attractive Yukawa fluid of varying range is in very good agreement with that due to a hierarchical reference theory. The present third order TPE is computationally far more modest than the self-consistent integral equation theory, and therefore is a viable alternative to use of the latter.
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