Silicate chain formation in the nanostructure of cement-based materials

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dc.contributor.authorAyuela, A.
dc.contributor.authorDolado, J. S.
dc.contributor.authorCampillo, I.
dc.contributor.authorDe Miguel, Y. R.
dc.contributor.authorErklzia, E.
dc.contributor.authorSánchez-Portal, D.
dc.contributor.authorRubio, A.
dc.contributor.authorPorro, A.
dc.contributor.authorEchenique, P. M.
dc.contributor.institutionTecnalia Research & Innovation
dc.contributor.institutionTecnología
dc.contributor.institutionECOEFICIENCIA DE PRODUCTOS DE CONSTRUCCIÓN
dc.date.issued2007
dc.description.abstractCement-based materials are ubiquitous in almost all built environment. In spite of this, little is known about the formation and the role played by the silicate chains always present in the cement nanostructure. By means of first principles simulations we provide compelling evidence on the pivotal role played by certain ionic species in the formation of the silicate chains inside the cementitious matrix. Moreover, we corroborate the experimental evidence which shows that the length of the most stable chains with m Si atoms follows a magic-number sequence: m=3n-1 with n=1,2,... Our results have been applied in the development of new higher performance cement-based materials by adding nanosilica.en
dc.description.sponsorshipThis work was supported by the Basque Government through the NANOMATERIALS project (IE05-151) under the ETORTEK Program (NANOMAT), Spanish Ministerio de Ciencia y Tecnología (MCyT) of Spain (Grant No. Fis 2004-06490-CO3-00 and MONACEM project) and the European Network of Excellence NANOQUANTA (NM4-CT-2004-500198). The computing resources from the Donostia International Physics Center (DIPC) and the Finnish Center for Scientific Computing (CSC) are gratefully acknowledged. A.A. thanks Professor M. J. Stott for many valuable discussions.
dc.description.statusPeer reviewed
dc.identifier.citationAyuela , A , Dolado , J S , Campillo , I , De Miguel , Y R , Erklzia , E , Sánchez-Portal , D , Rubio , A , Porro , A & Echenique , P M 2007 , ' Silicate chain formation in the nanostructure of cement-based materials ' , Journal of Chemical Physics , vol. 127 , no. 16 , 164710 . https://doi.org/10.1063/1.2796171
dc.identifier.doi10.1063/1.2796171
dc.identifier.issn0021-9606
dc.identifier.urlhttp://www.scopus.com/inward/record.url?scp=36049013339&partnerID=8YFLogxK
dc.language.isoeng
dc.relation.ispartofJournal of Chemical Physics
dc.relation.projectIDEuropean Network of Excellence NANOQUANTA, NM4-CT-2004-500198
dc.relation.projectIDMCYT, 2004-06490-CO3-00
dc.relation.projectIDSpanish Ministerio de Ciencia y Tecnología
dc.relation.projectIDEusko Jaurlaritza, IE05-151
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subject.keywordsGeneral Physics and Astronomy
dc.subject.keywordsPhysical and Theoretical Chemistry
dc.titleSilicate chain formation in the nanostructure of cement-based materialsen
dc.typejournal article
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