Naslov
Atomistic modeling of crystal structure of Ca1.67 SiHx

Autori
Kovačević, Goran ; Persson, Björn ; Nicoleau, Luc ; Nonant, Andre ; Veryazov, Valera

Izvornik
Cement and Concrete Research (0008-8846) 67 (2015); 197-203

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
Calcium-Silicate-Hydrate (C-S-H) (B); Crystal Structure (B); Atomistic simulation

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Fizika, Kemija

POVEZANOST RADA