Adsorption of Ne on a planar solid Mg surface revisited

Autores
Szybisz, Leszek; Sartarelli, Salvador A.; Urrutia, Ignacio
Año de publicación
2018
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In this study, we reexamined the wetting behavior of Ne adsorbed on a solid Mg surface. In a recent study, Zhou and Zhang (J. Phys. Chem. Solids, 2017, 103, 123) reported an investigation of this system. They proposed an adsorption potential, ϕ ext (z), and studied this system based on augmented density functional theory (DFT) to determine the wetting temperature T w and critical prewetting temperature T cpw . The value obtained for T cpw differed greatly from that produced by Grand Canonical Monte Carlo simulations (Phys. Rev. E, 1999, 59, 864) and previous DFT calculations (Phys. Rev. E, 2009, 79, 011603). In the present study, we calculated the adsorption isotherms with the Kierlik–Rosinberg DFT for two different external potentials, i.e., the aforementioned ϕ ext (z) and the proposed ab initio Chizmeshya–Cole–Zaremba (CCZ) potential. This study had two main aims. First, we aimed to identify the main sources of the discrepancies between the results obtained by Zhou and Zhang and those produced in other studies. Second, we analyzed the new data computed with the CCZ potential by applying the so-called arc-length continuation method. The new results supported the old ones, yielding more accurate values for both characteristic temperatures and indicating interesting new features of the system. We developed a novel alternative procedure for determining an appropriate value of T cpw for moderately strong adsorbers. Assuming that Ne is liquid in the range of T w ≤ T < Tt, then the DFT calculations were extended into this region. We showed that close to Tt and after the prewetting jump, the growth of the films exhibited a sequence of layering transitions, which originated coalescent prewetting lines.
Fil: Szybisz, Leszek. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina
Fil: Sartarelli, Salvador A.. Universidad Nacional de General Sarmiento. Instituto del Desarrollo Humano; Argentina
Fil: Urrutia, Ignacio. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina
Materia
Adsorption
Wetting
Neon
Magnesium
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/92482
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Adsorption of Ne on a planar solid Mg surface revisitedSzybisz, LeszekSartarelli, Salvador A.Urrutia, IgnacioAdsorptionWettingNeonMagnesiumhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1In this study, we reexamined the wetting behavior of Ne adsorbed on a solid Mg surface. In a recent study, Zhou and Zhang (J. Phys. Chem. Solids, 2017, 103, 123) reported an investigation of this system. They proposed an adsorption potential, ϕ ext (z), and studied this system based on augmented density functional theory (DFT) to determine the wetting temperature T w and critical prewetting temperature T cpw . The value obtained for T cpw differed greatly from that produced by Grand Canonical Monte Carlo simulations (Phys. Rev. E, 1999, 59, 864) and previous DFT calculations (Phys. Rev. E, 2009, 79, 011603). In the present study, we calculated the adsorption isotherms with the Kierlik–Rosinberg DFT for two different external potentials, i.e., the aforementioned ϕ ext (z) and the proposed ab initio Chizmeshya–Cole–Zaremba (CCZ) potential. This study had two main aims. First, we aimed to identify the main sources of the discrepancies between the results obtained by Zhou and Zhang and those produced in other studies. Second, we analyzed the new data computed with the CCZ potential by applying the so-called arc-length continuation method. The new results supported the old ones, yielding more accurate values for both characteristic temperatures and indicating interesting new features of the system. We developed a novel alternative procedure for determining an appropriate value of T cpw for moderately strong adsorbers. Assuming that Ne is liquid in the range of T w ≤ T < Tt, then the DFT calculations were extended into this region. We showed that close to Tt and after the prewetting jump, the growth of the films exhibited a sequence of layering transitions, which originated coalescent prewetting lines.Fil: Szybisz, Leszek. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; ArgentinaFil: Sartarelli, Salvador A.. Universidad Nacional de General Sarmiento. Instituto del Desarrollo Humano; ArgentinaFil: Urrutia, Ignacio. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; ArgentinaPergamon-Elsevier Science Ltd2018-10info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/92482Szybisz, Leszek; Sartarelli, Salvador A.; Urrutia, Ignacio; Adsorption of Ne on a planar solid Mg surface revisited; Pergamon-Elsevier Science Ltd; Journal of Physics and Chemistry of Solids; 121; 10-2018; 386-3950022-3697CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://linkinghub.elsevier.com/retrieve/pii/S0022369717320851info:eu-repo/semantics/altIdentifier/doi/10.1016/j.jpcs.2018.05.016info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:42:17Zoai:ri.conicet.gov.ar:11336/92482instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-29 09:42:17.569CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Adsorption of Ne on a planar solid Mg surface revisited
title Adsorption of Ne on a planar solid Mg surface revisited
spellingShingle Adsorption of Ne on a planar solid Mg surface revisited
Szybisz, Leszek
Adsorption
Wetting
Neon
Magnesium
title_short Adsorption of Ne on a planar solid Mg surface revisited
title_full Adsorption of Ne on a planar solid Mg surface revisited
title_fullStr Adsorption of Ne on a planar solid Mg surface revisited
title_full_unstemmed Adsorption of Ne on a planar solid Mg surface revisited
title_sort Adsorption of Ne on a planar solid Mg surface revisited
dc.creator.none.fl_str_mv Szybisz, Leszek
Sartarelli, Salvador A.
Urrutia, Ignacio
author Szybisz, Leszek
author_facet Szybisz, Leszek
Sartarelli, Salvador A.
Urrutia, Ignacio
author_role author
author2 Sartarelli, Salvador A.
Urrutia, Ignacio
author2_role author
author
dc.subject.none.fl_str_mv Adsorption
Wetting
Neon
Magnesium
topic Adsorption
Wetting
Neon
Magnesium
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv In this study, we reexamined the wetting behavior of Ne adsorbed on a solid Mg surface. In a recent study, Zhou and Zhang (J. Phys. Chem. Solids, 2017, 103, 123) reported an investigation of this system. They proposed an adsorption potential, ϕ ext (z), and studied this system based on augmented density functional theory (DFT) to determine the wetting temperature T w and critical prewetting temperature T cpw . The value obtained for T cpw differed greatly from that produced by Grand Canonical Monte Carlo simulations (Phys. Rev. E, 1999, 59, 864) and previous DFT calculations (Phys. Rev. E, 2009, 79, 011603). In the present study, we calculated the adsorption isotherms with the Kierlik–Rosinberg DFT for two different external potentials, i.e., the aforementioned ϕ ext (z) and the proposed ab initio Chizmeshya–Cole–Zaremba (CCZ) potential. This study had two main aims. First, we aimed to identify the main sources of the discrepancies between the results obtained by Zhou and Zhang and those produced in other studies. Second, we analyzed the new data computed with the CCZ potential by applying the so-called arc-length continuation method. The new results supported the old ones, yielding more accurate values for both characteristic temperatures and indicating interesting new features of the system. We developed a novel alternative procedure for determining an appropriate value of T cpw for moderately strong adsorbers. Assuming that Ne is liquid in the range of T w ≤ T < Tt, then the DFT calculations were extended into this region. We showed that close to Tt and after the prewetting jump, the growth of the films exhibited a sequence of layering transitions, which originated coalescent prewetting lines.
Fil: Szybisz, Leszek. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina
Fil: Sartarelli, Salvador A.. Universidad Nacional de General Sarmiento. Instituto del Desarrollo Humano; Argentina
Fil: Urrutia, Ignacio. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina
description In this study, we reexamined the wetting behavior of Ne adsorbed on a solid Mg surface. In a recent study, Zhou and Zhang (J. Phys. Chem. Solids, 2017, 103, 123) reported an investigation of this system. They proposed an adsorption potential, ϕ ext (z), and studied this system based on augmented density functional theory (DFT) to determine the wetting temperature T w and critical prewetting temperature T cpw . The value obtained for T cpw differed greatly from that produced by Grand Canonical Monte Carlo simulations (Phys. Rev. E, 1999, 59, 864) and previous DFT calculations (Phys. Rev. E, 2009, 79, 011603). In the present study, we calculated the adsorption isotherms with the Kierlik–Rosinberg DFT for two different external potentials, i.e., the aforementioned ϕ ext (z) and the proposed ab initio Chizmeshya–Cole–Zaremba (CCZ) potential. This study had two main aims. First, we aimed to identify the main sources of the discrepancies between the results obtained by Zhou and Zhang and those produced in other studies. Second, we analyzed the new data computed with the CCZ potential by applying the so-called arc-length continuation method. The new results supported the old ones, yielding more accurate values for both characteristic temperatures and indicating interesting new features of the system. We developed a novel alternative procedure for determining an appropriate value of T cpw for moderately strong adsorbers. Assuming that Ne is liquid in the range of T w ≤ T < Tt, then the DFT calculations were extended into this region. We showed that close to Tt and after the prewetting jump, the growth of the films exhibited a sequence of layering transitions, which originated coalescent prewetting lines.
publishDate 2018
dc.date.none.fl_str_mv 2018-10
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/92482
Szybisz, Leszek; Sartarelli, Salvador A.; Urrutia, Ignacio; Adsorption of Ne on a planar solid Mg surface revisited; Pergamon-Elsevier Science Ltd; Journal of Physics and Chemistry of Solids; 121; 10-2018; 386-395
0022-3697
CONICET Digital
CONICET
url http://hdl.handle.net/11336/92482
identifier_str_mv Szybisz, Leszek; Sartarelli, Salvador A.; Urrutia, Ignacio; Adsorption of Ne on a planar solid Mg surface revisited; Pergamon-Elsevier Science Ltd; Journal of Physics and Chemistry of Solids; 121; 10-2018; 386-395
0022-3697
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://linkinghub.elsevier.com/retrieve/pii/S0022369717320851
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.jpcs.2018.05.016
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Pergamon-Elsevier Science Ltd
publisher.none.fl_str_mv Pergamon-Elsevier Science Ltd
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.070432

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