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- W2000233005 abstract "A novel scheme is advanced for an excess Helmholtz free energy density functional. The present scheme is isomorphic to one frequently used mean field approximation (MFA) methodology, but goes beyond the latter in that the present scheme contains a bulk second-order direct correlation function (DCF) which can be obtained by numerically solving a bulk Ornstein?Zernike (OZ) integral equation theory (IET), and is therefore in general more accurate than the bulk second-order DCF expected from MFA methodology. The scheme is applied in the framework of classical density functional theory (DFT) to one so-called attractive core-softened model potential with a double square well attraction in homogeneous conditions. Quantitatively it is found that the present scheme is in general more accurate than two previously confirmed third-order + ?second-order perturbation DFT and non-uniform fifth-order thermodynamic perturbation theory, even if the present scheme is implemented in a purely predictive manner and the third-order + ?second-order perturbation DFT is implemented in a partially predictive manner. Qualitatively the present scheme is characterized by several desirable features not possessed by previous methodologies: (i)?It is not concerned with any adjustable parameters, and this allows for handy applications. (ii)?It does not deal with problems of determining self-consistently both an effective hard sphere diameter and a tail contribution to the full pair potential under consideration. (iii)?Although the present scheme uses OZ IET to supply input information, it is safely applicable to subcritical regions of the bulk phase diagram." @default.
- W2000233005 created "2016-06-24" @default.
- W2000233005 creator A5079053274 @default.
- W2000233005 date "2010-11-23" @default.
- W2000233005 modified "2023-10-16" @default.
- W2000233005 title "Going beyond the mean field approximation in classical density functional theory and application to one attractive core-softened model fluid" @default.
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- W2000233005 doi "https://doi.org/10.1088/1742-5468/2010/11/p11039" @default.
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