Ab initio molecular dynamics description of proton transfer at water-tricalcium silicate interface

• Autor(a) principal: Claverie, Jérôme [UNESP]
• Data de Publicação: 2020
• Outros Autores: Bernard, Fabrice, Cordeiro, João Manuel Marques [UNESP], Kamali-Bernard, Siham
• Tipo de documento: Artigo
• Idioma: eng
• Título da fonte: Repositório Institucional da UNESP
• Texto Completo: http://dx.doi.org/10.1016/j.cemconres.2020.106162; http://hdl.handle.net/11449/201928
• topic: ab initio molecular dynamics; Hydration; Interface; Proton transfer; Tricalcium silicate

For the first time, an ab initio molecular dynamics simulation was performed to describe the C3S/water interface. The simulation shows that oxides with favorable environment are protonated at first, creating very stable hydroxide groups. Proton transfers occur between water and silicates, and between water and hydroxides formed upon water dissociation on the surface. The typical lifetime of these events is on the same timescale than interconversion between Eigen and Zundel ions in bulk water. At the very early stage of the hydration encompassed by our simulation, silanol groups are very unstable and molecular adsorption of water is slightly more stable than dissociative adsorption.