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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/5069930
- author
- Kovacevic, Goran
LU
; Persson, Björn
LU
; Nicoleau, Luc
; Nonat, Andre
and Veryazov, Valera
LU
- organization
- publishing date
- 2015
- 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
- additional info
- 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)
- id
- 3e8f3445-6a88-4065-9026-4fac4c82876d (old id 5069930)
- date added to LUP
- 2016-04-01 13:53:13
- date last changed
- 2023-01-04 01:23:51
@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}},
keywords = {{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}},
doi = {{10.1016/j.cemconres.2014.09.003}},
volume = {{67}},
year = {{2015}},
}