RT Journal Article
T1 29Si chemical shift anisotropies in hydrated calcium silicates: 												A computational study
A1 Rejmak, Pawel
A1 Dolado, Jorge S.
A1 Stott, Malcolm J.
A1 Ayuela, Andrés
AB The 29Si chemical shift anisotropies are investigated for calcium silicate hydrates. The focus is on the naturally occurring minerals, jennite and 14 Å tobermorite and models derived from them to simulate calcium-silicate-hydrate gel, the main component of Portland cement. Our theoretical results show that the analysis of anisotropy and asymmetry of the 29Si chemical shift discriminates between different Si types, even if their isotropic chemical shifts are similar. Terminal and pairing silica tetrahedra are clearly distinguished and the chemical shift anisotropies set apart the Si tetrahedra that are hydroxylated. The chemical shift anisotropy measurements, although more challenging than the usual isotropic chemical shift experiments, could greatly improve our knowledge of not only cement materials, but silicate hydrates, in general.
SN 1932-7447
YR 2013
FD 2013-04-25
LK https://hdl.handle.net/11556/3808
UL https://hdl.handle.net/11556/3808
LA eng
NO Rejmak , P , Dolado , J S , Stott , M J & Ayuela , A 2013 , ' 29 Si chemical shift anisotropies in hydrated calcium silicates : A computational study ' , Journal of Physical Chemistry C , vol. 117 , no. 16 , pp. 8374-8380 . https://doi.org/10.1021/jp308787z
DS TECNALIA Publications
RD 29 sept 2024