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Multiscale Modelling of Atomistic Structure of Calcium Silicate Hydrate

Abrikosov, Alexei I. and Veryazov, Valera LU orcid (2022) In Solid State Phenomena 338. p.123-128
Abstract
The atomistic structure of calcium-silicate-hydrate (C-S-H) has been
studied by applying force field simulations and quantum mechanical
methods. Large number of crystallographically equivalent structures were
used to account for the disordered nature of C-S-H. An extensive set of
periodic structures of C-S-H (with a variation of chemical composition)
has been generated and optimised. Special attention has been paid to
two crystallographic models for tobermorite, which are used for the
construction of C-S-H models. Re-optimisation of atomic structures,
initially optimised with ReaxFF force field, by quantum chemical methods
(semiempirical and Density functional theory) have been performed.
... (More)
The atomistic structure of calcium-silicate-hydrate (C-S-H) has been
studied by applying force field simulations and quantum mechanical
methods. Large number of crystallographically equivalent structures were
used to account for the disordered nature of C-S-H. An extensive set of
periodic structures of C-S-H (with a variation of chemical composition)
has been generated and optimised. Special attention has been paid to
two crystallographic models for tobermorite, which are used for the
construction of C-S-H models. Re-optimisation of atomic structures,
initially optimised with ReaxFF force field, by quantum chemical methods
(semiempirical and Density functional theory) have been performed.
Although the main structural characteristics of C-S-H remain the same in
all calculations, the balance between the amount of OH groups and water
in the structure is different. The obtained structures (optimised with a
different level of theory) are combined into an on-line database and
can be used for a future simulation of C-S-H materials. (Less)
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author
and
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
Atomistic modelling, C-S-H, disordered crystals, ReaxFF force field, semiempirical calculations, DFT
in
Solid State Phenomena
volume
338
pages
6 pages
publisher
Trans Tech Publications
external identifiers
  • scopus:85141684457
ISSN
1012-0394
DOI
10.4028/p-um994v
language
English
LU publication?
yes
additional info
Publisher Copyright: © 2022 Trans Tech Publications Ltd, Switzerland.
id
00c32af3-0a3c-40e0-af45-192d704bada8
date added to LUP
2022-11-28 08:38:23
date last changed
2023-05-11 09:04:40
@article{00c32af3-0a3c-40e0-af45-192d704bada8,
  abstract     = {{The atomistic structure of calcium-silicate-hydrate (C-S-H) has been <br>
studied by applying force field simulations and quantum mechanical <br>
methods. Large number of crystallographically equivalent structures were<br>
 used to account for the disordered nature of C-S-H. An extensive set of<br>
 periodic structures of C-S-H (with a variation of chemical composition)<br>
 has been generated and optimised. Special attention has been paid to <br>
two crystallographic models for tobermorite, which are used for the <br>
construction of C-S-H models. Re-optimisation of atomic structures, <br>
initially optimised with ReaxFF force field, by quantum chemical methods<br>
 (semiempirical and Density functional theory) have been performed. <br>
Although the main structural characteristics of C-S-H remain the same in<br>
 all calculations, the balance between the amount of OH groups and water<br>
 in the structure is different. The obtained structures (optimised with a<br>
 different level of theory) are combined into an on-line database and <br>
can be used for a future simulation of C-S-H materials.}},
  author       = {{Abrikosov, Alexei I. and Veryazov, Valera}},
  issn         = {{1012-0394}},
  keywords     = {{Atomistic modelling; C-S-H; disordered crystals; ReaxFF force field; semiempirical calculations, DFT}},
  language     = {{eng}},
  pages        = {{123--128}},
  publisher    = {{Trans Tech Publications}},
  series       = {{Solid State Phenomena}},
  title        = {{Multiscale Modelling of Atomistic Structure of Calcium Silicate Hydrate}},
  url          = {{http://dx.doi.org/10.4028/p-um994v}},
  doi          = {{10.4028/p-um994v}},
  volume       = {{338}},
  year         = {{2022}},
}