dc.contributorINSA Rennes
dc.contributorUniversidade Estadual Paulista (Unesp)
dc.date.accessioned2019-10-06T17:07:18Z
dc.date.accessioned2022-12-19T19:04:45Z
dc.date.available2019-10-06T17:07:18Z
dc.date.available2022-12-19T19:04:45Z
dc.date.created2019-10-06T17:07:18Z
dc.date.issued2019-09-01
dc.identifierJournal of Physics and Chemistry of Solids, v. 132, p. 48-55.
dc.identifier0022-3697
dc.identifierhttp://hdl.handle.net/11449/190257
dc.identifier10.1016/j.jpcs.2019.03.020
dc.identifier2-s2.0-85064213325
dc.identifier.urihttps://repositorioslatinoamericanos.uchile.cl/handle/2250/5371295
dc.description.abstractTricalcium silicate (C 3 S) hydration is a highly relevant topic toward a better understanding of ordinary Portland cement. Molecular Dynamics (MD) simulations can provide relevant information about water behaviour at interface with mineral surfaces. For the first time, the influence of C 3 S protonation on water structure and dynamics is assessed by simulating the Ca-rich (040) surface in contact with water. The recently extended INTERFACE force field for C 3 S, including parameters for hydroxyl and silanol groups, was used to perform classical MD calculations. The water layered structure arising from strong hydrogen bonding with the mineral surface decays with increasing hydration of the first atomic layer. We found that the presence of hydroxyl and silanol groups, as well as desorption of calcium cations strongly influence the structural and dynamical properties of water.
dc.languageeng
dc.relationJournal of Physics and Chemistry of Solids
dc.rightsAcesso aberto
dc.sourceScopus
dc.subjectHydration
dc.subjectHydrogen bonding
dc.subjectMolecular dynamics (MD) simulations
dc.subjectTricalcium silicateC 3 S
dc.titleWater's behaviour on Ca-rich tricalcium silicate surfaces for various degrees of hydration: A molecular dynamics investigation
dc.typeArtículos de revistas


Este ítem pertenece a la siguiente institución