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Toward a Density Functional Description of Liquid pH(2)

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Toward a Density Functional Description of Liquid pH(2)

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dc.contributor.author Navarro Faus, Jesús
dc.contributor.author Ancilotto, F.
dc.contributor.author Barranco, Manuel
dc.contributor.author Pi, Martí
dc.date.accessioned 2014-07-11T11:05:12Z
dc.date.available 2014-07-11T11:05:12Z
dc.date.issued 2011
dc.identifier.citation Navarro Faus, Jesús Ancilotto, F. Barranco, Manuel Pi, Martí 2011 Toward a Density Functional Description of Liquid pH(2) Journal of Physical Chemistry A 115 25 6910 6917
dc.identifier.uri http://hdl.handle.net/10550/37186
dc.description.abstract A finite-temperature density functional approach to describe the properties of parahydrogen in the liquid-vapor coexistence region is presented. The first proposed functional is zero-range, where the density-gradient term is adjusted so as to reproduce the surface tension of the liquid-vapor interface at low temperature. The second functional is finite-range and, while it is fitted to reproduce bulk pH(2) properties only, it is shown to yield surface properties in good agreement with experiments. These functionals are used to study the surface thickness of the liquid-vapor interface, the wetting transition of parahydrogen on a planar Rb model surface, and homogeneous cavitation in bulk liquid pH(2).
dc.language.iso eng
dc.relation.ispartof Journal of Physical Chemistry A, 2011, vol. 115, num. 25, p. 6910-6917
dc.subject Física
dc.title Toward a Density Functional Description of Liquid pH(2)
dc.type journal article es_ES
dc.date.updated 2014-07-11T11:05:12Z
dc.identifier.doi 10.1021/jp111996u
dc.identifier.idgrec 070408
dc.rights.accessRights open access es_ES

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