Water's behaviour on Ca-rich tricalcium silicate surfaces for various degrees of hydration: A molecular dynamics investigation
Autor(a) principal: | |
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Data de Publicação: | 2019 |
Outros Autores: | , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UNESP |
Texto Completo: | http://dx.doi.org/10.1016/j.jpcs.2019.03.020 http://hdl.handle.net/11449/190257 |
Resumo: | Tricalcium silicate (C 3 S) hydration is a highly relevant topic toward a better understanding of ordinary Portland cement. Molecular Dynamics (MD) simulations can provide relevant information about water behaviour at interface with mineral surfaces. For the first time, the influence of C 3 S protonation on water structure and dynamics is assessed by simulating the Ca-rich (040) surface in contact with water. The recently extended INTERFACE force field for C 3 S, including parameters for hydroxyl and silanol groups, was used to perform classical MD calculations. The water layered structure arising from strong hydrogen bonding with the mineral surface decays with increasing hydration of the first atomic layer. We found that the presence of hydroxyl and silanol groups, as well as desorption of calcium cations strongly influence the structural and dynamical properties of water. |
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Water's behaviour on Ca-rich tricalcium silicate surfaces for various degrees of hydration: A molecular dynamics investigationHydrationHydrogen bondingMolecular dynamics (MD) simulationsTricalcium silicateC 3 STricalcium silicate (C 3 S) hydration is a highly relevant topic toward a better understanding of ordinary Portland cement. Molecular Dynamics (MD) simulations can provide relevant information about water behaviour at interface with mineral surfaces. For the first time, the influence of C 3 S protonation on water structure and dynamics is assessed by simulating the Ca-rich (040) surface in contact with water. The recently extended INTERFACE force field for C 3 S, including parameters for hydroxyl and silanol groups, was used to perform classical MD calculations. The water layered structure arising from strong hydrogen bonding with the mineral surface decays with increasing hydration of the first atomic layer. We found that the presence of hydroxyl and silanol groups, as well as desorption of calcium cations strongly influence the structural and dynamical properties of water.Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)Laboratory of Civil Engineering and Mechanical Engineering (LGCGM) INSA RennesDepartment of Physics and Chemistry School of Natural Sciences and Engineering São Paulo State University (UNESP)Department of Physics and Chemistry School of Natural Sciences and Engineering São Paulo State University (UNESP)CAPES: 88881.188619/2018–01INSA RennesUniversidade Estadual Paulista (Unesp)Claverie, Jérôme [UNESP]Bernard, FabriceCordeiro, João Manuel Marques [UNESP]Kamali-Bernard, Siham2019-10-06T17:07:18Z2019-10-06T17:07:18Z2019-09-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article48-55http://dx.doi.org/10.1016/j.jpcs.2019.03.020Journal of Physics and Chemistry of Solids, v. 132, p. 48-55.0022-3697http://hdl.handle.net/11449/19025710.1016/j.jpcs.2019.03.0202-s2.0-85064213325Scopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengJournal of Physics and Chemistry of Solidsinfo:eu-repo/semantics/openAccess2024-07-10T14:07:14Zoai:repositorio.unesp.br:11449/190257Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-05T14:34:51.871521Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false |
dc.title.none.fl_str_mv |
Water's behaviour on Ca-rich tricalcium silicate surfaces for various degrees of hydration: A molecular dynamics investigation |
title |
Water's behaviour on Ca-rich tricalcium silicate surfaces for various degrees of hydration: A molecular dynamics investigation |
spellingShingle |
Water's behaviour on Ca-rich tricalcium silicate surfaces for various degrees of hydration: A molecular dynamics investigation Claverie, Jérôme [UNESP] Hydration Hydrogen bonding Molecular dynamics (MD) simulations Tricalcium silicateC 3 S |
title_short |
Water's behaviour on Ca-rich tricalcium silicate surfaces for various degrees of hydration: A molecular dynamics investigation |
title_full |
Water's behaviour on Ca-rich tricalcium silicate surfaces for various degrees of hydration: A molecular dynamics investigation |
title_fullStr |
Water's behaviour on Ca-rich tricalcium silicate surfaces for various degrees of hydration: A molecular dynamics investigation |
title_full_unstemmed |
Water's behaviour on Ca-rich tricalcium silicate surfaces for various degrees of hydration: A molecular dynamics investigation |
title_sort |
Water's behaviour on Ca-rich tricalcium silicate surfaces for various degrees of hydration: A molecular dynamics investigation |
author |
Claverie, Jérôme [UNESP] |
author_facet |
Claverie, Jérôme [UNESP] Bernard, Fabrice Cordeiro, João Manuel Marques [UNESP] Kamali-Bernard, Siham |
author_role |
author |
author2 |
Bernard, Fabrice Cordeiro, João Manuel Marques [UNESP] Kamali-Bernard, Siham |
author2_role |
author author author |
dc.contributor.none.fl_str_mv |
INSA Rennes Universidade Estadual Paulista (Unesp) |
dc.contributor.author.fl_str_mv |
Claverie, Jérôme [UNESP] Bernard, Fabrice Cordeiro, João Manuel Marques [UNESP] Kamali-Bernard, Siham |
dc.subject.por.fl_str_mv |
Hydration Hydrogen bonding Molecular dynamics (MD) simulations Tricalcium silicateC 3 S |
topic |
Hydration Hydrogen bonding Molecular dynamics (MD) simulations Tricalcium silicateC 3 S |
description |
Tricalcium silicate (C 3 S) hydration is a highly relevant topic toward a better understanding of ordinary Portland cement. Molecular Dynamics (MD) simulations can provide relevant information about water behaviour at interface with mineral surfaces. For the first time, the influence of C 3 S protonation on water structure and dynamics is assessed by simulating the Ca-rich (040) surface in contact with water. The recently extended INTERFACE force field for C 3 S, including parameters for hydroxyl and silanol groups, was used to perform classical MD calculations. The water layered structure arising from strong hydrogen bonding with the mineral surface decays with increasing hydration of the first atomic layer. We found that the presence of hydroxyl and silanol groups, as well as desorption of calcium cations strongly influence the structural and dynamical properties of water. |
publishDate |
2019 |
dc.date.none.fl_str_mv |
2019-10-06T17:07:18Z 2019-10-06T17:07:18Z 2019-09-01 |
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://dx.doi.org/10.1016/j.jpcs.2019.03.020 Journal of Physics and Chemistry of Solids, v. 132, p. 48-55. 0022-3697 http://hdl.handle.net/11449/190257 10.1016/j.jpcs.2019.03.020 2-s2.0-85064213325 |
url |
http://dx.doi.org/10.1016/j.jpcs.2019.03.020 http://hdl.handle.net/11449/190257 |
identifier_str_mv |
Journal of Physics and Chemistry of Solids, v. 132, p. 48-55. 0022-3697 10.1016/j.jpcs.2019.03.020 2-s2.0-85064213325 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Journal of Physics and Chemistry of Solids |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
48-55 |
dc.source.none.fl_str_mv |
Scopus reponame:Repositório Institucional da UNESP instname:Universidade Estadual Paulista (UNESP) instacron:UNESP |
instname_str |
Universidade Estadual Paulista (UNESP) |
instacron_str |
UNESP |
institution |
UNESP |
reponame_str |
Repositório Institucional da UNESP |
collection |
Repositório Institucional da UNESP |
repository.name.fl_str_mv |
Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP) |
repository.mail.fl_str_mv |
|
_version_ |
1808128381837901824 |