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dc.contributor.author de la Llave, Ezequiel Pablo
dc.contributor.author Molinero, Valeria
dc.contributor.author Scherlis Perel, Damian Ariel
dc.date.available 2019-02-21T19:54:03Z
dc.date.issued 2012-01
dc.identifier.citation de la Llave, Ezequiel Pablo; Molinero, Valeria; Scherlis Perel, Damian Ariel; Role of confinement and surface affinity on filling mechanisms and sorption hysteresis of water in nanopores; American Chemical Society; Journal of Physical Chemistry C; 116; 2; 1-2012; 1833-1840
dc.identifier.issn 1932-7447
dc.identifier.uri http://hdl.handle.net/11336/70647
dc.description.abstract The liquid-vapor transition in cylindrical pores is studied as a function of pore size and hydrophilicity through molecular dynamics simulations with the mW coarse-grained model of water. We identify two distinct filling mechanisms, depending on whether the water-pore interaction is smaller or larger than the water-water interaction. In the former case (that we term hydrophobic pore), the formation of the condensed phase proceeds gradually with filling, through the nucleation of a water cluster which grows toward the center of the cavity. In hydrophilic pores, instead, the condensed phase develops in conditions of supersaturation, which in principle become more extreme with increasing pore radius and surface affinity. For highly hydrophilic interfaces (those with adsorption energy for water above 10 kcal/mol), the equilibrium and dynamical properties of water in confinement turn out to be practically independent of water affinity.
dc.format application/pdf
dc.language.iso eng
dc.publisher American Chemical Society
dc.rights info:eu-repo/semantics/openAccess
dc.rights.uri https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject NANOPORE
dc.subject CAPILLARY CONDENSATION
dc.subject SORPTION ISOTHERM
dc.subject SORPTION HYSTERESIS
dc.subject.classification Otras Ciencias Químicas
dc.subject.classification Ciencias Químicas
dc.subject.classification CIENCIAS NATURALES Y EXACTAS
dc.title Role of confinement and surface affinity on filling mechanisms and sorption hysteresis of water in nanopores
dc.type info:eu-repo/semantics/article
dc.type info:ar-repo/semantics/artículo
dc.type info:eu-repo/semantics/publishedVersion
dc.date.updated 2019-01-09T14:20:23Z
dc.journal.volume 116
dc.journal.number 2
dc.journal.pagination 1833-1840
dc.journal.pais Estados Unidos
dc.journal.ciudad Washington
dc.description.fil Fil: de la Llave, Ezequiel Pablo. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentina
dc.description.fil Fil: Molinero, Valeria. University of Utah; Estados Unidos
dc.description.fil Fil: Scherlis Perel, Damian Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentina
dc.journal.title Journal of Physical Chemistry C
dc.relation.alternativeid info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1021/jp206580z
dc.relation.alternativeid info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/jp206580z
dc.conicet.fuente individual


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info:eu-repo/semantics/openAccess Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Unported (CC BY-NC-SA 2.5)