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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.

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author
organization
publishing date
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
  • scopus:84984796684
  • wos:000386486500013
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
2017-10-22 05:22:17
@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},
  keyword      = {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},
  volume       = {230},
  year         = {2016},
}