29Si NMR in Cement: A Theoretical Study on Calcium Silicate Hydrates

被引：91

作者：

Rejmak, Pawel ^{[1
]}

Dolado, Jorge S. ^{[2
]}

Stott, Malcolm J. ^{[3
]}

Ayuela, Andres ^{[1
,4
]}

机构：

[1] DIPC, Donostia San Sebastian, Spain

[2] Tecnalia Res & Innovat, Derio 48160, Spain

[3] Queens Univ, Kingston, ON K7L 3N6, Canada

[4] Ctr Mixto CSIC UPV EHU, Ctr Fis Mat CFM MPC, Donostia San Sebastian, Spain

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2012年 / 116卷 / 17期

关键词：

C-S-H; 1ST-PRINCIPLES CALCULATION; TRICALCIUM SILICATE; ELASTIC PROPERTIES; CRYSTAL-STRUCTURE; DENSITY; O-17; SIMULATION; GEL; JENNITE;

D O I：

10.1021/jp302218j

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：9755 / 9761

页数：7

共 51 条

[41] Quantification of calcium silicate phases in Portland cements by Si-29 MAS NMR spectroscopy [J].