Free energy density functional for adsorption of fluids in nanopores
A classical free energy density functional, which is isomorphic to a usual effective hard sphere model + mean field approximation for tail contribution, is proposed for treatment of real fluids in inhomogeneous states. In the framework of the classical density functional theory (DFT), the present fu...
| Veröffentlicht in: | Langmuir : the ACS journal of surfaces and colloids. - 1992. - 26(2010), 22 vom: 16. Nov., Seite 17037-47 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2010
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| Zugriff auf das übergeordnete Werk: | Langmuir : the ACS journal of surfaces and colloids |
| Schlagworte: | Journal Article |
| Zusammenfassung: | A classical free energy density functional, which is isomorphic to a usual effective hard sphere model + mean field approximation for tail contribution, is proposed for treatment of real fluids in inhomogeneous states. In the framework of the classical density functional theory (DFT), the present functional is applied to two representative model fluids, namely, a Lennard-Jones fluid and a hard core attractive Yukawa fluid, subject to influence of various external fields. A comprehensive comparison with simulation results and a detailed analysis show that the present functional holds simultaneously all of the desirable properties inherent in an excellent functional, such as high accuracy, computational simplicity, consistency with a hard wall sum rule, nonrecourse to use of adjustable parameter(s) and weighted densities, reproduction of bulk second-order direct correlation function (DCF) in bulk limit, and applicability to subcritical fluid phenomena |
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| Beschreibung: | Date Completed 04.03.2011 Date Revised 10.11.2010 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1520-5827 |
| DOI: | 10.1021/la102341a |