Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 116, Issue 17, Pages 9755-9761Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp302218j
Keywords
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Funding
- Bisque Departamento de Educacion
- UPV/EHU [IT-366-07]
- Spanish Ministerio de Innovacion, Ciencia y Tecnologia [TEC2007-68065-C03-03, FIS2010-19609-C02-02]
- ETORTEK (NANO-IKER) [IE11-304]
- Basque Departamento de Industria
- Diputacion Foral de Guipuzcoa
- Donostia International Physics Center
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The NMR spectra of Si-29 in cement-based materials are studied through calculations of the isotropic shielding of silicon atoms within the density functional theory. We focus on the main component of cement, the calcium-silicate-hydrate gel, using widely accepted models based on the observed structures of jennite and tobermorite minerals. The results show that the Si-29 chemical shifts are dependent not only on the degree of condensation of the (SiO4) units, as commonly assumed, but also on the local arrangement of the charge compensating H and Ca cations. We find that the NMR spectra for models of the calcium-silicate-hydrate gel based on tobermorite are in better agreement with experiment than those for jennite-based models.
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