Kovačević, Goran; Persson, Björn; Nicoleau, Luc; Nonat, Andre; Veryazov, Valera (2015) Atomistic modeling of crystal structure of Ca1.67SiHx. Cement and Concrete Research, 67 . pp. 197-203. ISSN 0008-8846
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Abstract
The atomic structure of calcium-silicate-hydrate (C1.67-S-Hx) has been investigated by theoretical methods in order to establish a better insight into its structure. Three models for C-S-H all derived from tobermorite are proposed and a large number of structures were created within each model by making a random distribution of silica oligomers of different size within each structure. These structures were subjected to structural relaxation by geometry optimization and molecular dynamics steps. That resulted in a set of energies within each model. Despite an energy distribution between individual structures within each model, significant energy differences are observed between the three models. The C-S-H model related to the lowest energy is considered as the most probable. It turns out to be characterized by the distribution of dimeric and pentameric silicates and the absence of monomers. This model has mass density which is closest to the experimental one.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | Calcium-Silicate-Hydrate (C-S-H); Crystal Structure; Atomistic simulation |
| Subjects: | NATURAL SCIENCES > Chemistry > Theoretical Chemistry NATURAL SCIENCES > Chemistry > Inorganic Chemistry NATURAL SCIENCES > Chemistry > Applied Chemistry |
| Divisions: | Division of Materials Physics |
| Depositing User: | Goran Kovačević |
| Date Deposited: | 06 May 2015 11:54 |
| URI: | http://fulir.irb.hr/id/eprint/1900 |
| DOI: | 10.1016/j.cemconres.2014.09.003 |
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