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First-principles derivation of density-functional formalism for quenched-annealed systems

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dc.affiliation.dptoUC3M. Departamento de Matemáticases
dc.affiliation.grupoinvUC3M. Grupo de Investigación: Interdisciplinar de Sistemas Complejos (GISC)es
dc.contributor.authorLafuente, Luis
dc.contributor.authorCuesta, José A.
dc.date.accessioned2010-03-10T09:21:11Z
dc.date.available2010-03-10T09:21:11Z
dc.date.issued2006-10
dc.description9 pages, no figures.-- PACS nrs.: 61.20.Gy, 64.10.+h, 61.43.Gt, 31.15.Ew.-- ArXiv pre-print available at: http://arxiv.org/abs/cond-mat/0606689
dc.descriptionFinal publisher version available Open Access at: http://gisc.uc3m.es/~cuesta/papers-year.html
dc.descriptionMR#: MR2283981
dc.description.abstractWe derive from first principles (without resorting to the replica trick) a density-functional theory for fluids in quenched disordered matrices (QA-DFT). We show that the disorder-averaged free energy of the fluid is a functional of the average density profile of the fluid as well as the pair correlation of the fluid and matrix particles. For practical reasons it is preferable to use another functional: the disorder-averaged free energy plus the fluid-matrix interaction energy, which, for fixed fluid-matrix interaction potential, is a functional only of the average density profile of the fluid. When the matrix is created as a quenched configuration of another fluid, the functional can be regarded as depending on the density profile of the matrix fluid as well. In this situation, the replica Ornstein-Zernike equations which do not contain the blocking parts of the correlations can be obtained as functional identities in this formalism, provided the second derivative of this functional is interpreted as the connected part of the direct correlation function. The blocking correlations are totally absent from QA-DFT, but nevertheless the thermodynamics can be entirely obtained from the functional. We apply the formalism to obtain the exact functional for an ideal fluid in an arbitrary matrix, and discuss possible approximations for nonideal fluids.
dc.description.sponsorshipThis work is part of project No. BFM2003-0180 from Ministerio de Ciencia y Tecnología (Spain), of project No. UC3M-FI-05-007 from Universidad Carlos III de Madrid and Comunidad Autónoma de Madrid (Spain), and of project MOSSNOHO (No. S-0505/ESP/000299) from Comunidad Autónoma de Madrid (Spain).
dc.description.statusPublicado
dc.format.mimetypeapplication/pdf
dc.identifier.bibliographicCitationPhysical Review E 74, 041502 (2006)
dc.identifier.doi10.1103/PhysRevE.74.041502
dc.identifier.issn1539-3755
dc.identifier.urihttps://hdl.handle.net/10016/7210
dc.language.isoeng
dc.publisherThe American Physical Society
dc.relation.publisherversionhttp://dx.doi.org/10.1103/PhysRevE.74.041502
dc.rights© The American Physical Society
dc.rights.accessRightsopen access
dc.subject.ecienciaMatemáticas
dc.subject.other[PACS] Theory and models of liquid structure
dc.subject.other[PACS] General theory of equations of state and phase equilibria
dc.subject.other[PACS] Powders, porous materials
dc.subject.other[PACS] Density-functional theory
dc.titleFirst-principles derivation of density-functional formalism for quenched-annealed systems
dc.typeresearch article*
dc.type.reviewPeerReviewed
dspace.entity.typePublication
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