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...

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Bibliographic Details
Published inLangmuir Vol. 26; no. 22; pp. 17037 - 17047
Main Author Zhou, Shiqi
Format Journal Article
LanguageEnglish
Published Washington, DC American Chemical Society 16.11.2010
Subjects
Chemistry
Colloidal state and disperse state
Exact sciences and technology
General and physical chemistry
Interfaces: Adsorption, Reactions, Films, Forces
Porous materials
Surface physical chemistry
Fluid state
External field
Mean field approximation
Fluid
Hard sphere model
Porous material
Density
Free energy
Density functional
Adsorption
Simulation
Density functional method
Correlation function
Thermodynamic properties
Nanoporosity
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Summary: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.
Bibliography:ObjectType-Article-1
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content type line 23
ISSN:0743-7463
1520-5827
1520-5827
DOI:10.1021/la102341a