Please use this identifier to cite or link to this item: https://doi.org/10.1080/08927020903348960
DC FieldValue
dc.titleA density functional theory for Yukawa chain fluids in a nanoslit
dc.contributor.authorLiu, Y.
dc.contributor.authorChen, X.
dc.contributor.authorLiu, H.
dc.contributor.authorHu, Y.
dc.contributor.authorJiang, J.
dc.date.accessioned2014-06-16T09:26:22Z
dc.date.available2014-06-16T09:26:22Z
dc.date.issued2010-04
dc.identifier.citationLiu, Y., Chen, X., Liu, H., Hu, Y., Jiang, J. (2010-04). A density functional theory for Yukawa chain fluids in a nanoslit. Molecular Simulation 36 (4) : 291-301. ScholarBank@NUS Repository. https://doi.org/10.1080/08927020903348960
dc.identifier.issn08927022
dc.identifier.urihttp://scholarbank.nus.edu.sg/handle/10635/54061
dc.description.abstractA weighted density functional theory is developed for Yukawa chain fluids confined in a nanoslit. The excess free-energy functional is separated into repulsive and attractive contributions. A simple Heaviside function is used as the weighting function to calculate the weighted density in both contributions. The excess free-energy functional of repulsive interaction is calculated by the equation of state developed by Liu et al., while the contribution to excess free-energy functional by attractive interaction is calculated using the statistical associating fluids theory for chain molecules with attractive potentials of variable range. For pure fluids, the predicted density profiles near the nanoslit wall are in good agreement with simulations. The effect of cut-off introduced in the weighting function for the attractive part is examined; in addition, the surface excess and partition coefficient are calculated. The density profiles are also predicted for mixtures of two Yukawa chain fluids with different chain lengths, hard-core diameters, fluid-fluid and wall-fluid interactions. This work reveals that it is important to decompose the excess free-energy functional into repulsive and attractive contributions, and a simple weighting function can be used for both contributions.
dc.description.urihttp://libproxy1.nus.edu.sg/login?url=http://dx.doi.org/10.1080/08927020903348960
dc.sourceScopus
dc.subjectConfined space
dc.subjectDensity functional
dc.subjectSlit
dc.subjectWeighted density approximation
dc.subjectYukawa fluids
dc.typeArticle
dc.contributor.departmentCHEMICAL & BIOMOLECULAR ENGINEERING
dc.description.doi10.1080/08927020903348960
dc.description.sourcetitleMolecular Simulation
dc.description.volume36
dc.description.issue4
dc.description.page291-301
dc.description.codenMOSIE
dc.identifier.isiut000275525000005
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