Cooperative slowdown of water rotation near densely charged ions is intense but short-ranged

Detalhes bibliográficos
Autor(a) principal: Vila Verde, A.
Data de Publicação: 2013
Outros Autores: Lipowsky, Reinhard
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/1822/25302
Resumo: Accepted manuscript version
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spelling Cooperative slowdown of water rotation near densely charged ions is intense but short-rangedWater rotationHofmeisterInorganic ionsCooperativityIon hydrationIonspecific effectsMagnesium sulfateScience & TechnologyAccepted manuscript versionWe investigate the reorientation dynamics of water at 300 K in solutions of magnesium sulfate and cesium chloride from classical atomistic molecular dynamics simulations using the “simple water model with four sites and negative Drude polarizability” (SWM4-NDP) and accompanying ion models; for SO2− 4 , we derive SWM4-NDPcompatible parameters. Results indicate that pairs of ions have a cooperative effect on water rotation, but do not support the model based on experiment whereby ion cooperativity increases the number of very slow water molecules well beyond the ions’ first hydration shell. Instead, we find that cooperative slowdown beyond the first hydration shell is weak. Intense cooperative slowdown is limited to the first hydration shells, the magnitude of the slowdown being stronger for the multivalent ions. Cooperative effects for different salts differ in both the magnitude of rotational slowdown and the spatial range of the affected water subpopulations.American Chemical SocietyUniversidade do MinhoVila Verde, A.Lipowsky, Reinhard20132013-01-01T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfapplication/pdfhttp://hdl.handle.net/1822/25302eng1520-610610.1021/jp4059802http://pubs.acs.org/doi/abs/10.1021/jp4059802info:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2023-07-21T12:11:40Zoai:repositorium.sdum.uminho.pt:1822/25302Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T19:03:28.329365Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse
dc.title.none.fl_str_mv Cooperative slowdown of water rotation near densely charged ions is intense but short-ranged
title Cooperative slowdown of water rotation near densely charged ions is intense but short-ranged
spellingShingle Cooperative slowdown of water rotation near densely charged ions is intense but short-ranged
Vila Verde, A.
Water rotation
Hofmeister
Inorganic ions
Cooperativity
Ion hydration
Ionspecific effects
Magnesium sulfate
Science & Technology
title_short Cooperative slowdown of water rotation near densely charged ions is intense but short-ranged
title_full Cooperative slowdown of water rotation near densely charged ions is intense but short-ranged
title_fullStr Cooperative slowdown of water rotation near densely charged ions is intense but short-ranged
title_full_unstemmed Cooperative slowdown of water rotation near densely charged ions is intense but short-ranged
title_sort Cooperative slowdown of water rotation near densely charged ions is intense but short-ranged
author Vila Verde, A.
author_facet Vila Verde, A.
Lipowsky, Reinhard
author_role author
author2 Lipowsky, Reinhard
author2_role author
dc.contributor.none.fl_str_mv Universidade do Minho
dc.contributor.author.fl_str_mv Vila Verde, A.
Lipowsky, Reinhard
dc.subject.por.fl_str_mv Water rotation
Hofmeister
Inorganic ions
Cooperativity
Ion hydration
Ionspecific effects
Magnesium sulfate
Science & Technology
topic Water rotation
Hofmeister
Inorganic ions
Cooperativity
Ion hydration
Ionspecific effects
Magnesium sulfate
Science & Technology
description Accepted manuscript version
publishDate 2013
dc.date.none.fl_str_mv 2013
2013-01-01T00:00:00Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://hdl.handle.net/1822/25302
url http://hdl.handle.net/1822/25302
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 1520-6106
10.1021/jp4059802
http://pubs.acs.org/doi/abs/10.1021/jp4059802
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
dc.source.none.fl_str_mv reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron:RCAAP
instname_str Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron_str RCAAP
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reponame_str Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
collection Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
repository.name.fl_str_mv Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
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