title: Silicate chain formation in the nanostructure of cement-based materials.
abstract: Cement-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.
authors.affiliation: Departmento de Física de Materials, Universidad del País Vasco, Facultad de Químicas, 20018 San Sebastian/Donostia, Spain. swxayfea@sw.ehu.es
authors.forename: A
authors.initials: A
authors.lastname: Ayuela
authors.forename: J S
authors.initials: JS
authors.lastname: Dolado
authors.forename: I
authors.initials: I
authors.lastname: Campillo
authors.forename: Y R
authors.initials: YR
authors.lastname: de Miguel
authors.forename: E
authors.initials: E
authors.lastname: Erkizia
authors.forename: D
authors.initials: D
authors.lastname: Sánchez-Portal
authors.forename: A
authors.initials: A
authors.lastname: Rubio
authors.forename: A
authors.initials: A
authors.lastname: Porro
authors.forename: P M
authors.initials: PM
authors.lastname: Echenique