Multiscale Modelling of Atomistic Structure of Calcium Silicate Hydrate
(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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/00c32af3-0a3c-40e0-af45-192d704bada8
- author
- Abrikosov, Alexei I. and Veryazov, Valera LU
- organization
- publishing date
- 2022
- 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}}, }