29Si chemical shift anisotropies in hydrated calcium silicates: A computational study

No Thumbnail Available
Identifiers
URI: https://hdl.handle.net/11556/3808
ISSN: 1932-7447
DOI: 10.1021/jp308787z
Publication date
2013-04-25
Authors
Advisors
Journal Title
Journal ISSN
Volume Title
Publisher
Citations
Google Scholar
Export
Research Projects
Organizational Units
Journal Issue
Abstract
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.
Description
Keywords
Electronic, Optical and Magnetic Materials , General Energy , Physical and Theoretical Chemistry , Surfaces, Coatings and Films
Type
journal article
Citation
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