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Multiscale Modelling of Atomistic Structure of Calcium Silicate Hydrate
Linköping University, Department of Science and Technology, Media and Information Technology. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0002-3322-0646
Theoretical Chemistry, Lund University, Lund, Sweden.
2022 (English)In: Solid State Phenomena, ISSN 1012-0394, E-ISSN 1662-9779, Solid State Phenomena, Vol. 338, p. 123-128Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
Bäch, Switzerland: Scientific.Net , 2022. Vol. 338, p. 123-128
Keywords [en]
Disordered Crystals, Atomistic Modelling, C-S-H, DFT, ReaxFF Force Field, Semiempirical Calculations
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:liu:diva-189549DOI: 10.4028/p-um994vScopus ID: 2-s2.0-85141684457OAI: oai:DiVA.org:liu-189549DiVA, id: diva2:1706117
Available from: 2022-10-25 Created: 2022-10-25 Last updated: 2022-11-24Bibliographically approved

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Abrikosov, Alexei I.

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