Ab initio molecular dynamics description of proton transfer at water-tricalcium silicate interface

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.contributorINSA Rennes-
Autor(es): dc.contributorUniversidade Estadual Paulista (Unesp)-
Autor(es): dc.creatorClaverie, Jérôme [UNESP]-
Autor(es): dc.creatorBernard, Fabrice-
Autor(es): dc.creatorCordeiro, João Manuel Marques [UNESP]-
Autor(es): dc.creatorKamali-Bernard, Siham-
Data de aceite: dc.date.accessioned2022-02-22T00:34:54Z-
Data de disponibilização: dc.date.available2022-02-22T00:34:54Z-
Data de envio: dc.date.issued2020-12-11-
Data de envio: dc.date.issued2020-12-11-
Data de envio: dc.date.issued2020-10-01-
Fonte completa do material: dc.identifierhttp://dx.doi.org/10.1016/j.cemconres.2020.106162-
Fonte completa do material: dc.identifierhttp://hdl.handle.net/11449/201928-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/11449/201928-
Descrição: dc.descriptionFor the first time, an ab initio molecular dynamics simulation was performed to describe the C3S/water interface. The simulation shows that oxides with favorable environment are protonated at first, creating very stable hydroxide groups. Proton transfers occur between water and silicates, and between water and hydroxides formed upon water dissociation on the surface. The typical lifetime of these events is on the same timescale than interconversion between Eigen and Zundel ions in bulk water. At the very early stage of the hydration encompassed by our simulation, silanol groups are very unstable and molecular adsorption of water is slightly more stable than dissociative adsorption.-
Descrição: dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)-
Descrição: dc.descriptionCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)-
Descrição: dc.descriptionLaboratory of Civil Engineering and Mechanical Engineering (LGCGM) Rennes University INSA Rennes-
Descrição: dc.descriptionDepartment of Physics and Chemistry School of Natural Sciences and Engineering São Paulo State University (UNESP)-
Descrição: dc.descriptionDepartment of Physics and Chemistry School of Natural Sciences and Engineering São Paulo State University (UNESP)-
Descrição: dc.descriptionCAPES: 88881.188619/2018-01-
Idioma: dc.languageen-
Relação: dc.relationCement and Concrete Research-
???dc.source???: dc.sourceScopus-
Palavras-chave: dc.subjectab initio molecular dynamics-
Palavras-chave: dc.subjectHydration-
Palavras-chave: dc.subjectInterface-
Palavras-chave: dc.subjectProton transfer-
Palavras-chave: dc.subjectTricalcium silicate-
Título: dc.titleAb initio molecular dynamics description of proton transfer at water-tricalcium silicate interface-
Tipo de arquivo: dc.typelivro digital-
Aparece nas coleções:Repositório Institucional - Unesp

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