Revised atomistic models of the crystal structure of C-S-H with high C/S ratio
Kovačević, Goran ; Nicoleau, Luc ; Nonat, André and Veryazov, Valera LU
(2016)
In Zeitschrift fur Physikalische Chemie
230(9).
p.1411-1424
- Abstract
The atomic structure of calcium-silicate-hydrate (C1.67-S-Hx) has been studied. Atomistic C-S-H models suggested in our previous study have been revised in order to perform a direct comparison of energetic stability of the diferent structures. An extensive set of periodic structures of C-S-H with variation of water content was created, and then optimized using molecular dynamics with reactive force feld ReaxFF and quantum chemical semiempirical method PM6. All models show organization of water molecules inside the structure of C-S-H. The new geometries of C-S-H, reported in this paper, show lower relative energy with respect to the geometries from the original defnition of C-S-H models. Model that corresponds to... (More)
The atomic structure of calcium-silicate-hydrate (C1.67-S-Hx) has been studied. Atomistic C-S-H models suggested in our previous study have been revised in order to perform a direct comparison of energetic stability of the diferent structures. An extensive set of periodic structures of C-S-H with variation of water content was created, and then optimized using molecular dynamics with reactive force feld ReaxFF and quantum chemical semiempirical method PM6. All models show organization of water molecules inside the structure of C-S-H. The new geometries of C-S-H, reported in this paper, show lower relative energy with respect to the geometries from the original defnition of C-S-H models. Model that corresponds to calcium enriched tobermorite structure has the lowest relative energy and the density closest to the experimental values.
(Less)
- author
- Kovačević, Goran
; Nicoleau, Luc
; Nonat, André
and Veryazov, Valera
LU
- organization
- publishing date
- 2016-09-01
- type
- Contribution to journal
- publication status
- published
- subject
- keywords
- Atomistic simulation, C-S-H structure, ReaxFF force field, Semiempirical quantum chemistry
- in
- Zeitschrift fur Physikalische Chemie
- volume
- 230
- issue
- 9
- pages
- 14 pages
- publisher
- Oldenbourg Wissenschaftsverlag
- external identifiers
-
- wos:000386486500013
- scopus:84984796684
- ISSN
- 0942-9352
- DOI
- 10.1515/zpch-2015-0718
- language
- English
- LU publication?
- yes
- id
- f98646c0-fef1-4104-8143-1b870f6d8744
- date added to LUP
- 2016-11-23 09:27:38
- date last changed
- 2024-03-07 16:33:54
@article{f98646c0-fef1-4104-8143-1b870f6d8744,
abstract = {{<p>The atomic structure of calcium-silicate-hydrate (C<sub>1.67</sub>-S-H<sub>x</sub>) has been studied. Atomistic C-S-H models suggested in our previous study have been revised in order to perform a direct comparison of energetic stability of the diferent structures. An extensive set of periodic structures of C-S-H with variation of water content was created, and then optimized using molecular dynamics with reactive force feld ReaxFF and quantum chemical semiempirical method PM6. All models show organization of water molecules inside the structure of C-S-H. The new geometries of C-S-H, reported in this paper, show lower relative energy with respect to the geometries from the original defnition of C-S-H models. Model that corresponds to calcium enriched tobermorite structure has the lowest relative energy and the density closest to the experimental values.</p>}},
author = {{Kovačević, Goran and Nicoleau, Luc and Nonat, André and Veryazov, Valera}},
issn = {{0942-9352}},
keywords = {{Atomistic simulation; C-S-H structure; ReaxFF force field; Semiempirical quantum chemistry}},
language = {{eng}},
month = {{09}},
number = {{9}},
pages = {{1411--1424}},
publisher = {{Oldenbourg Wissenschaftsverlag}},
series = {{Zeitschrift fur Physikalische Chemie}},
title = {{Revised atomistic models of the crystal structure of C-S-H with high C/S ratio}},
url = {{http://dx.doi.org/10.1515/zpch-2015-0718}},
doi = {{10.1515/zpch-2015-0718}},
volume = {{230}},
year = {{2016}},
}