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dc.contributor.author
Elola, Maria Dolores
dc.contributor.author
Rodriguez, Javier
dc.date.available
2018-04-19T12:53:35Z
dc.date.issued
2016-01
dc.identifier.citation
Elola, Maria Dolores; Rodriguez, Javier; Excess Sorption of Supercritical CO2 within Cylindrical Silica Nanopores; American Chemical Society; Journal of Physical Chemistry C; 120; 2; 1-2016; 1262-1269
dc.identifier.issn
1932-7447
dc.identifier.uri
http://hdl.handle.net/11336/42590
dc.description.abstract
Using Molecular Dynamics simulations, we examine structural and dynamical properties of supercritical CO2 confined within cylindrical hydrophobic nanopores of diameters 38 and 10 Å. Computer simulations were performed along the isotherm T = 315 K, spanning CO2 densities from ρ/ρc = 2.22 down to ρ/ρc = 0.22. Radial and orientational distribution functions, analysis of interfacial dynamic properties, and estimatons for local diffusion and orientational relaxation times are presented. In agreement with previous experimental data, our simulation results reveal the presence of a dense phase adsorbed within the pores. The combination of low CO2 bulk densities and narrow pores leads to ρint/ρblk ≈ 5-fold enhancement of the global density of the confined fluid. These density increments gradually become much less marked as the external phase becomes denser. Contrasting, in that latter limit, we found that the trapped fluid may become less dense than the bulk phase. Adsorption behavior of CO2 onto hydrophilic-like and rugged pore surfaces were also exmined. In these cases, we observed a global slowdown in both translational and rotational motions for the trapped CO2, the largest retardations being those associated with spatial domains of the fluid located near the silica interface.
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
Computer Simulations
dc.subject
Confinement
dc.subject
Supercritical Liquid
dc.subject
Adsorption
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Otras Ciencias Químicas
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Ciencias Químicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
Excess Sorption of Supercritical CO2 within Cylindrical Silica 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
2018-04-18T14:52:55Z
dc.journal.volume
120
dc.journal.number
2
dc.journal.pagination
1262-1269
dc.journal.pais
Estados Unidos
dc.description.fil
Fil: Elola, Maria Dolores. Comisión Nacional de Energía Atómica. Gerencia del Área de Investigaciones y Aplicaciones no Nucleares. Gerencia de Física (Centro Atómico Constituyentes); Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.description.fil
Fil: Rodriguez, Javier. Comisión Nacional de Energía Atómica. Gerencia del Área de Investigaciones y Aplicaciones no Nucleares. Gerencia de Física (Centro Atómico Constituyentes); Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de San Martín. Escuela de Ciencia y Tecnología; Argentina
dc.journal.title
Journal of Physical Chemistry C
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.5b09000
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://dx.doi.org/10.1021/acs.jpcc.5b09000
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