Atomistic modeling of crystal structure of Ca1.67SiHx

Research output: Contribution to journalArticle


The atomic structure of calcium-silicate-hydrate (C-1.67-S-H-x) 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. (C) 2014 Elsevier Ltd. All rights reserved.


Research areas and keywords

Subject classification (UKÄ) – MANDATORY

  • Theoretical Chemistry


  • Calcium-Silicate-Hydrate (C-S-H) (B), Crystal Structure (B), Atomistic, simulation
Original languageEnglish
Pages (from-to)197-203
JournalCement and Concrete Research
StatePublished - 2015
Publication categoryResearch

Bibliographic note

The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)