Ab initio molecular dynamics description of proton transfer at water-tricalcium silicate interface
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 betwee...
| Authors: | , , , |
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| Format: | article |
| Status: | Published version |
| Publication Date: | 2020 |
| Country: | Brasil |
| Institution: | Universidade Estadual Paulista (UNESP) |
| Repository: | Repositório Institucional da UNESP |
| Language: | English |
| OAI Identifier: | oai:repositorio.unesp.br:11449/201928 |
| Online Access: | http://dx.doi.org/10.1016/j.cemconres.2020.106162 http://hdl.handle.net/11449/201928 |
| Access Level: | Open access |
| Keyword: | ab initio molecular dynamics Hydration Interface Proton transfer Tricalcium silicate |
| Summary: | 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. |
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