硅醇
分子动力学
离解(化学)
吸附
氢氧化物
水的自电离
化学物理
化学
质子
质子化
硅酸盐
从头算
离子
计算化学
无机化学
材料科学
物理化学
有机化学
催化作用
物理
量子力学
作者
Jérôme Claverie,Fabrice Bernard,João M.M. Cordeiro,Siham Kamali-Bernard
标识
DOI:10.1016/j.cemconres.2020.106162
摘要
For the first time, an ab initio molecular dynamics simulation was performed to describe the C$_3$S/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.
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