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Atomistic modeling of crystal structure of Ca1.67SiHx

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
Last Modified: 22 Oct 2016 23:15
URI: http://fulir.irb.hr/id/eprint/1900
DOI: 10.1016/j.cemconres.2014.09.003

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