Heterogeneous nucleation of a droplet pinned at a chemically inhomogeneous substrate: A simulation study of the two-dimensional Ising case

Autores
Trobo, Marta Liliana; Albano, Ezequiel Vicente; Binder, Kurt
Año de publicación
2018
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Heterogeneous nucleation is studied by Monte Carlo simulations and phenomenological theory, using the two-dimensional lattice gas model with suitable boundary fields. A chemical inhomogeneity of length b at one boundary favors the liquid phase, while elsewhere the vapor is favored. Switchingon the bulk field Hb favoring the liquid, nucleation and growth of the liquid phase starting from the region of the chemical inhomogeneity are analyzed. Three regimes occur: for small fields, Hb < Hcritb , the critical droplet radius is so large that a critical droplet having the contact angle required by Young?s equation in the region of the chemical inhomogeneity does not yet ?fit? theresince the baseline length of the circle-cut sphere droplet would exceed b. For Hcritb < Hb < Hb , such droplets fit inside the inhomogeneity and are indeed found in simulations with large enough observation times, but these droplets remain pinned to the chemical inhomogeneity when their baseline has grown to the length b. Assuming that these pinned droplets have a circle cut shape andeffective contact angles eff in the regime c < eff < /2, the density excess due to these dropletscan be predicted and is found to be in reasonable agreement with the simulation results. On generalgrounds, one can predict that the effective contact angle eff and the excess density of the droplets, scaled by b, are functions of the product bHb but do not depend on both variables separately. Since the free energy barrier for the ?depinning? of the droplet (i.e., growth of eff to c) vanishes when eff approaches /2, in practice only angles eff up to about maxeff ´ 70 were observed. For larger fields (Hb > Hb ), the droplets nucleated at the chemical inhomogeneity grow to the full system size. While the relaxation time for the growth scales as G / H1b , the nucleation time N scales as ln N / H1b . However, the prefactor in the latter relation, as evaluated for our simulations results, is not in accord with an extension of the Volmer-Turnbull theory to two-dimensions, when the theoretical contact angle c is used.
Fil: Trobo, Marta Liliana. Universidad Nacional de la Plata. Facultad de Ingeniería. Departamento de Fisicomatemática; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física de Líquidos y Sistemas Biológicos. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física de Líquidos y Sistemas Biológicos; Argentina
Fil: Albano, Ezequiel Vicente. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física de Líquidos y Sistemas Biológicos. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física de Líquidos y Sistemas Biológicos; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Física; Argentina
Fil: Binder, Kurt. Johannes Gutenberg Universitat Mainz; Alemania
Materia
NUCLEATION
DROPLET
PINNED
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:11336/89250
Acceder
id CONICETDig_028883f6421f3118e7d26a8e34183d8f
oai_identifier_str oai:ri.conicet.gov.ar:11336/89250
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Heterogeneous nucleation of a droplet pinned at a chemically inhomogeneous substrate: A simulation study of the two-dimensional Ising caseTrobo, Marta LilianaAlbano, Ezequiel VicenteBinder, KurtNUCLEATIONDROPLETPINNEDhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Heterogeneous nucleation is studied by Monte Carlo simulations and phenomenological theory, using the two-dimensional lattice gas model with suitable boundary fields. A chemical inhomogeneity of length b at one boundary favors the liquid phase, while elsewhere the vapor is favored. Switchingon the bulk field Hb favoring the liquid, nucleation and growth of the liquid phase starting from the region of the chemical inhomogeneity are analyzed. Three regimes occur: for small fields, Hb < Hcritb , the critical droplet radius is so large that a critical droplet having the contact angle required by Young?s equation in the region of the chemical inhomogeneity does not yet ?fit? theresince the baseline length of the circle-cut sphere droplet would exceed b. For Hcritb < Hb < Hb , such droplets fit inside the inhomogeneity and are indeed found in simulations with large enough observation times, but these droplets remain pinned to the chemical inhomogeneity when their baseline has grown to the length b. Assuming that these pinned droplets have a circle cut shape andeffective contact angles eff in the regime c < eff < /2, the density excess due to these dropletscan be predicted and is found to be in reasonable agreement with the simulation results. On generalgrounds, one can predict that the effective contact angle eff and the excess density of the droplets, scaled by b, are functions of the product bHb but do not depend on both variables separately. Since the free energy barrier for the ?depinning? of the droplet (i.e., growth of eff to c) vanishes when eff approaches /2, in practice only angles eff up to about maxeff ´ 70 were observed. For larger fields (Hb > Hb ), the droplets nucleated at the chemical inhomogeneity grow to the full system size. While the relaxation time for the growth scales as G / H1b , the nucleation time N scales as ln N / H1b . However, the prefactor in the latter relation, as evaluated for our simulations results, is not in accord with an extension of the Volmer-Turnbull theory to two-dimensions, when the theoretical contact angle c is used.Fil: Trobo, Marta Liliana. Universidad Nacional de la Plata. Facultad de Ingeniería. Departamento de Fisicomatemática; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física de Líquidos y Sistemas Biológicos. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física de Líquidos y Sistemas Biológicos; ArgentinaFil: Albano, Ezequiel Vicente. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física de Líquidos y Sistemas Biológicos. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física de Líquidos y Sistemas Biológicos; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Física; ArgentinaFil: Binder, Kurt. Johannes Gutenberg Universitat Mainz; AlemaniaAmerican Institute of Physics2018-03info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/89250Trobo, Marta Liliana; Albano, Ezequiel Vicente; Binder, Kurt; Heterogeneous nucleation of a droplet pinned at a chemically inhomogeneous substrate: A simulation study of the two-dimensional Ising case; American Institute of Physics; Journal of Chemical Physics; 148; 11; 3-20180021-9606CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://aip.scitation.org/doi/10.1063/1.5016612info:eu-repo/semantics/altIdentifier/doi/10.1063/1.5016612info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:43:54Zoai:ri.conicet.gov.ar:11336/89250instacron: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:34982025-09-03 09:43:54.946CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Heterogeneous nucleation of a droplet pinned at a chemically inhomogeneous substrate: A simulation study of the two-dimensional Ising case
title Heterogeneous nucleation of a droplet pinned at a chemically inhomogeneous substrate: A simulation study of the two-dimensional Ising case
spellingShingle Heterogeneous nucleation of a droplet pinned at a chemically inhomogeneous substrate: A simulation study of the two-dimensional Ising case
Trobo, Marta Liliana
NUCLEATION
DROPLET
PINNED
title_short Heterogeneous nucleation of a droplet pinned at a chemically inhomogeneous substrate: A simulation study of the two-dimensional Ising case
title_full Heterogeneous nucleation of a droplet pinned at a chemically inhomogeneous substrate: A simulation study of the two-dimensional Ising case
title_fullStr Heterogeneous nucleation of a droplet pinned at a chemically inhomogeneous substrate: A simulation study of the two-dimensional Ising case
title_full_unstemmed Heterogeneous nucleation of a droplet pinned at a chemically inhomogeneous substrate: A simulation study of the two-dimensional Ising case
title_sort Heterogeneous nucleation of a droplet pinned at a chemically inhomogeneous substrate: A simulation study of the two-dimensional Ising case
dc.creator.none.fl_str_mv Trobo, Marta Liliana
Albano, Ezequiel Vicente
Binder, Kurt
author Trobo, Marta Liliana
author_facet Trobo, Marta Liliana
Albano, Ezequiel Vicente
Binder, Kurt
author_role author
author2 Albano, Ezequiel Vicente
Binder, Kurt
author2_role author
author
dc.subject.none.fl_str_mv NUCLEATION
DROPLET
PINNED
topic NUCLEATION
DROPLET
PINNED
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Heterogeneous nucleation is studied by Monte Carlo simulations and phenomenological theory, using the two-dimensional lattice gas model with suitable boundary fields. A chemical inhomogeneity of length b at one boundary favors the liquid phase, while elsewhere the vapor is favored. Switchingon the bulk field Hb favoring the liquid, nucleation and growth of the liquid phase starting from the region of the chemical inhomogeneity are analyzed. Three regimes occur: for small fields, Hb < Hcritb , the critical droplet radius is so large that a critical droplet having the contact angle required by Young?s equation in the region of the chemical inhomogeneity does not yet ?fit? theresince the baseline length of the circle-cut sphere droplet would exceed b. For Hcritb < Hb < Hb , such droplets fit inside the inhomogeneity and are indeed found in simulations with large enough observation times, but these droplets remain pinned to the chemical inhomogeneity when their baseline has grown to the length b. Assuming that these pinned droplets have a circle cut shape andeffective contact angles eff in the regime c < eff < /2, the density excess due to these dropletscan be predicted and is found to be in reasonable agreement with the simulation results. On generalgrounds, one can predict that the effective contact angle eff and the excess density of the droplets, scaled by b, are functions of the product bHb but do not depend on both variables separately. Since the free energy barrier for the ?depinning? of the droplet (i.e., growth of eff to c) vanishes when eff approaches /2, in practice only angles eff up to about maxeff ´ 70 were observed. For larger fields (Hb > Hb ), the droplets nucleated at the chemical inhomogeneity grow to the full system size. While the relaxation time for the growth scales as G / H1b , the nucleation time N scales as ln N / H1b . However, the prefactor in the latter relation, as evaluated for our simulations results, is not in accord with an extension of the Volmer-Turnbull theory to two-dimensions, when the theoretical contact angle c is used.
Fil: Trobo, Marta Liliana. Universidad Nacional de la Plata. Facultad de Ingeniería. Departamento de Fisicomatemática; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física de Líquidos y Sistemas Biológicos. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física de Líquidos y Sistemas Biológicos; Argentina
Fil: Albano, Ezequiel Vicente. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física de Líquidos y Sistemas Biológicos. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física de Líquidos y Sistemas Biológicos; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Física; Argentina
Fil: Binder, Kurt. Johannes Gutenberg Universitat Mainz; Alemania
description Heterogeneous nucleation is studied by Monte Carlo simulations and phenomenological theory, using the two-dimensional lattice gas model with suitable boundary fields. A chemical inhomogeneity of length b at one boundary favors the liquid phase, while elsewhere the vapor is favored. Switchingon the bulk field Hb favoring the liquid, nucleation and growth of the liquid phase starting from the region of the chemical inhomogeneity are analyzed. Three regimes occur: for small fields, Hb < Hcritb , the critical droplet radius is so large that a critical droplet having the contact angle required by Young?s equation in the region of the chemical inhomogeneity does not yet ?fit? theresince the baseline length of the circle-cut sphere droplet would exceed b. For Hcritb < Hb < Hb , such droplets fit inside the inhomogeneity and are indeed found in simulations with large enough observation times, but these droplets remain pinned to the chemical inhomogeneity when their baseline has grown to the length b. Assuming that these pinned droplets have a circle cut shape andeffective contact angles eff in the regime c < eff < /2, the density excess due to these dropletscan be predicted and is found to be in reasonable agreement with the simulation results. On generalgrounds, one can predict that the effective contact angle eff and the excess density of the droplets, scaled by b, are functions of the product bHb but do not depend on both variables separately. Since the free energy barrier for the ?depinning? of the droplet (i.e., growth of eff to c) vanishes when eff approaches /2, in practice only angles eff up to about maxeff ´ 70 were observed. For larger fields (Hb > Hb ), the droplets nucleated at the chemical inhomogeneity grow to the full system size. While the relaxation time for the growth scales as G / H1b , the nucleation time N scales as ln N / H1b . However, the prefactor in the latter relation, as evaluated for our simulations results, is not in accord with an extension of the Volmer-Turnbull theory to two-dimensions, when the theoretical contact angle c is used.
publishDate 2018
dc.date.none.fl_str_mv 2018-03
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/11336/89250
Trobo, Marta Liliana; Albano, Ezequiel Vicente; Binder, Kurt; Heterogeneous nucleation of a droplet pinned at a chemically inhomogeneous substrate: A simulation study of the two-dimensional Ising case; American Institute of Physics; Journal of Chemical Physics; 148; 11; 3-2018
0021-9606
CONICET Digital
CONICET
url http://hdl.handle.net/11336/89250
identifier_str_mv Trobo, Marta Liliana; Albano, Ezequiel Vicente; Binder, Kurt; Heterogeneous nucleation of a droplet pinned at a chemically inhomogeneous substrate: A simulation study of the two-dimensional Ising case; American Institute of Physics; Journal of Chemical Physics; 148; 11; 3-2018
0021-9606
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://aip.scitation.org/doi/10.1063/1.5016612
info:eu-repo/semantics/altIdentifier/doi/10.1063/1.5016612
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 American Institute of Physics
publisher.none.fl_str_mv American Institute of Physics
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
_version_ 1842268632123441152
score 13.13397

Publicaciones similares