Chemical potential and free energy of nanoconfined water in Newton black films

Autores
Di Napoli, Solange Mariel
Año de publicación
2018
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In this work we investigate possible approximations to the free energy and chemical potential of water within a Newton black film as a natural nanoconfinement. As a first step we explore the different approximations in a sample of 500 water molecules (bulk water), finding that the overlapping distribution method is the more accurate. For the Newton black film we also calculate the free energy profile of the water molecules along the bilayer normal. We obtain that depending on the position of the water molecule inside the bilayer, the excess chemical potential is lower than that of bulk water, suggesting that a water molecule might be more stable inside the Newton black film than in bulk. A charged semiflexible amphiphilic model and the TIP5P model of water are used in our simulations.
Fil: Di Napoli, Solange Mariel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica; Argentina
Materia
CHEMICAL POTENTIAL
FREE ENERGY
MOLECULAR DYNAMICS
NEWTON BLACK FILMS
TIP5P WATER
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:11336/92437
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/92437
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repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Chemical potential and free energy of nanoconfined water in Newton black filmsDi Napoli, Solange MarielCHEMICAL POTENTIALFREE ENERGYMOLECULAR DYNAMICSNEWTON BLACK FILMSTIP5P WATERhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1In this work we investigate possible approximations to the free energy and chemical potential of water within a Newton black film as a natural nanoconfinement. As a first step we explore the different approximations in a sample of 500 water molecules (bulk water), finding that the overlapping distribution method is the more accurate. For the Newton black film we also calculate the free energy profile of the water molecules along the bilayer normal. We obtain that depending on the position of the water molecule inside the bilayer, the excess chemical potential is lower than that of bulk water, suggesting that a water molecule might be more stable inside the Newton black film than in bulk. A charged semiflexible amphiphilic model and the TIP5P model of water are used in our simulations.Fil: Di Napoli, Solange Mariel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica; ArgentinaElsevier Science2018-09info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/92437Di Napoli, Solange Mariel; Chemical potential and free energy of nanoconfined water in Newton black films; Elsevier Science; Chemical Physics; 513; 9-2018; 246-2510301-0104CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://linkinghub.elsevier.com/retrieve/pii/S030101041830613Xinfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.chemphys.2018.07.033info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:38:13Zoai:ri.conicet.gov.ar:11336/92437instacron: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 09:38:14.228CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Chemical potential and free energy of nanoconfined water in Newton black films
title Chemical potential and free energy of nanoconfined water in Newton black films
spellingShingle Chemical potential and free energy of nanoconfined water in Newton black films
Di Napoli, Solange Mariel
CHEMICAL POTENTIAL
FREE ENERGY
MOLECULAR DYNAMICS
NEWTON BLACK FILMS
TIP5P WATER
title_short Chemical potential and free energy of nanoconfined water in Newton black films
title_full Chemical potential and free energy of nanoconfined water in Newton black films
title_fullStr Chemical potential and free energy of nanoconfined water in Newton black films
title_full_unstemmed Chemical potential and free energy of nanoconfined water in Newton black films
title_sort Chemical potential and free energy of nanoconfined water in Newton black films
dc.creator.none.fl_str_mv Di Napoli, Solange Mariel
author Di Napoli, Solange Mariel
author_facet Di Napoli, Solange Mariel
author_role author
dc.subject.none.fl_str_mv CHEMICAL POTENTIAL
FREE ENERGY
MOLECULAR DYNAMICS
NEWTON BLACK FILMS
TIP5P WATER
topic CHEMICAL POTENTIAL
FREE ENERGY
MOLECULAR DYNAMICS
NEWTON BLACK FILMS
TIP5P WATER
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 work we investigate possible approximations to the free energy and chemical potential of water within a Newton black film as a natural nanoconfinement. As a first step we explore the different approximations in a sample of 500 water molecules (bulk water), finding that the overlapping distribution method is the more accurate. For the Newton black film we also calculate the free energy profile of the water molecules along the bilayer normal. We obtain that depending on the position of the water molecule inside the bilayer, the excess chemical potential is lower than that of bulk water, suggesting that a water molecule might be more stable inside the Newton black film than in bulk. A charged semiflexible amphiphilic model and the TIP5P model of water are used in our simulations.
Fil: Di Napoli, Solange Mariel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica; Argentina
description In this work we investigate possible approximations to the free energy and chemical potential of water within a Newton black film as a natural nanoconfinement. As a first step we explore the different approximations in a sample of 500 water molecules (bulk water), finding that the overlapping distribution method is the more accurate. For the Newton black film we also calculate the free energy profile of the water molecules along the bilayer normal. We obtain that depending on the position of the water molecule inside the bilayer, the excess chemical potential is lower than that of bulk water, suggesting that a water molecule might be more stable inside the Newton black film than in bulk. A charged semiflexible amphiphilic model and the TIP5P model of water are used in our simulations.
publishDate 2018
dc.date.none.fl_str_mv 2018-09
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/11336/92437
Di Napoli, Solange Mariel; Chemical potential and free energy of nanoconfined water in Newton black films; Elsevier Science; Chemical Physics; 513; 9-2018; 246-251
0301-0104
CONICET Digital
CONICET
url http://hdl.handle.net/11336/92437
identifier_str_mv Di Napoli, Solange Mariel; Chemical potential and free energy of nanoconfined water in Newton black films; Elsevier Science; Chemical Physics; 513; 9-2018; 246-251
0301-0104
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/S030101041830613X
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.chemphys.2018.07.033
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 Elsevier Science
publisher.none.fl_str_mv Elsevier Science
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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