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A Force field for tricalcium aluminate to characterize surface properties, initial hydration, and organically modified interfaces in atomic resolution

Autor
Mishra, R.; Fernandez-Carrasco, L.; Flatt, R.; Heinz, H.
Tipus d'activitat
Article en revista
Revista
Journal of the Chemical Society. Dalton transactions
Data de publicació
2014-04-22
Volum
43
Pàgina inicial
10602
Pàgina final
10616
DOI
https://doi.org/10.1039/C4DT00438H Obrir en finestra nova
Repositori
http://hdl.handle.net/2117/24209 Obrir en finestra nova
URL
http://pubs.rsc.org/en/content/articlehtml/2014/dt/c4dt00438h Obrir en finestra nova
Resum
Tricalcium aluminate (C3A) is a major phase of Portland cement clinker and some dental root filling cements. An accurate all-atom force field is introduced to examine structural, surface, and hydration properties as well as organic interfaces to overcome challenges using current laboratory instrumentation. Molecular dynamics simulation demonstrates excellent agreement of computed structural, thermal, mechanical, and surface properties with available experimental data. The parameters are integrat...
Citació
Mishra, R. [et al.]. A Force field for tricalcium aluminate to characterize surface properties, initial hydration, and organically modified interfaces in atomic resolution. "Journal of the Chemical Society. Dalton transactions", 22 Abril 2014, vol. 43, p. 10602-10616.
Grup de recerca
LiTA - Laboratori d'Innovació i Tecnologia en l'Arquitectura

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