RT Journal Article
T1 Silicate chain formation in the nanostructure of cement-based materials
A1 Ayuela, A.
A1 Dolado, J. S.
A1 Campillo, I.
A1 De Miguel, Y. R.
A1 Erklzia, E.
A1 Sánchez-Portal, D.
A1 Rubio, A.
A1 Porro, A.
A1 Echenique, P. M.
AB 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.
SN 0021-9606
YR 2007
FD 2007
LA eng
NO Ayuela , 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
NO This 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.
DS TECNALIA Publications
RD 30 jul 2024