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Atomistic modeling of crystal structure of Ca1.67SiHx

Kovacevic, Goran LU ; Persson, Björn LU ; Nicoleau, Luc; Nonat, Andre and Veryazov, Valera LU (2015) In Cement and Concrete Research 67. p.197-203
Abstract
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... (More)
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. (Less)
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author
organization
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type
Contribution to journal
publication status
published
subject
keywords
Calcium-Silicate-Hydrate (C-S-H) (B), Crystal Structure (B), Atomistic, simulation
in
Cement and Concrete Research
volume
67
pages
197 - 203
publisher
Elsevier
external identifiers
  • wos:000347502100019
  • scopus:84908432260
ISSN
0008-8846
DOI
10.1016/j.cemconres.2014.09.003
language
English
LU publication?
yes
id
3e8f3445-6a88-4065-9026-4fac4c82876d (old id 5069930)
date added to LUP
2015-02-25 15:01:46
date last changed
2017-10-29 03:55:36
@article{3e8f3445-6a88-4065-9026-4fac4c82876d,
  abstract     = {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.},
  author       = {Kovacevic, Goran and Persson, Björn and Nicoleau, Luc and Nonat, Andre and Veryazov, Valera},
  issn         = {0008-8846},
  keyword      = {Calcium-Silicate-Hydrate (C-S-H) (B),Crystal Structure (B),Atomistic,simulation},
  language     = {eng},
  pages        = {197--203},
  publisher    = {Elsevier},
  series       = {Cement and Concrete Research},
  title        = {Atomistic modeling of crystal structure of Ca1.67SiHx},
  url          = {http://dx.doi.org/10.1016/j.cemconres.2014.09.003},
  volume       = {67},
  year         = {2015},
}