Adsorption of Ne on a planar solid Mg surface revisited

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, ϕext(z), and studied this system based on augmented densi...

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Publicado:	2018
Materias:	Adsorption Adsorption isotherms Calculations Intelligent systems Monte Carlo methods Wetting Adsorption potential Alternative procedures Characteristic temperature Continuation method External potential Grand canonical Monte Carlo simulation Layering transitions Wetting temperature Density functional theory
Acceso en línea:	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00223697_v121_n_p386_Szybisz http://hdl.handle.net/20.500.12110/paper_00223697_v121_n_p386_Szybisz
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	paper:paper_00223697_v121_n_p386_Szybisz
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spelling	paper:paper_00223697_v121_n_p386_Szybisz2023-06-08T14:50:15Z Adsorption of Ne on a planar solid Mg surface revisited Adsorption Adsorption isotherms Calculations Intelligent systems Monte Carlo methods Wetting Adsorption potential Alternative procedures Characteristic temperature Continuation method External potential Grand canonical Monte Carlo simulation Layering transitions Wetting temperature Density functional theory 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, ϕext(z), and studied this system based on augmented density functional theory (DFT) to determine the wetting temperature Tw and critical prewetting temperature Tcpw. The value obtained for Tcpw 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 ϕext(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 Tcpw for moderately strong adsorbers. Assuming that Ne is liquid in the range of Tw≤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. © 2018 Elsevier Ltd 2018 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00223697_v121_n_p386_Szybisz http://hdl.handle.net/20.500.12110/paper_00223697_v121_n_p386_Szybisz
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	Adsorption Adsorption isotherms Calculations Intelligent systems Monte Carlo methods Wetting Adsorption potential Alternative procedures Characteristic temperature Continuation method External potential Grand canonical Monte Carlo simulation Layering transitions Wetting temperature Density functional theory
spellingShingle	Adsorption Adsorption isotherms Calculations Intelligent systems Monte Carlo methods Wetting Adsorption potential Alternative procedures Characteristic temperature Continuation method External potential Grand canonical Monte Carlo simulation Layering transitions Wetting temperature Density functional theory Adsorption of Ne on a planar solid Mg surface revisited
topic_facet	Adsorption Adsorption isotherms Calculations Intelligent systems Monte Carlo methods Wetting Adsorption potential Alternative procedures Characteristic temperature Continuation method External potential Grand canonical Monte Carlo simulation Layering transitions Wetting temperature Density functional theory
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, ϕext(z), and studied this system based on augmented density functional theory (DFT) to determine the wetting temperature Tw and critical prewetting temperature Tcpw. The value obtained for Tcpw 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 ϕext(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 Tcpw for moderately strong adsorbers. Assuming that Ne is liquid in the range of Tw≤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. © 2018 Elsevier Ltd
title	Adsorption of Ne on a planar solid Mg surface revisited
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
publishDate	2018
url	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00223697_v121_n_p386_Szybisz http://hdl.handle.net/20.500.12110/paper_00223697_v121_n_p386_Szybisz
_version_	1768543020948389888

Adsorption of Ne on a planar solid Mg surface revisited

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