The initial stages of cement hydration at the molecular level
Abstract Cement hydration is crucial for the strength development of cement-based materials; however, the mechanism that underlies this complex reaction remains poorly understood at the molecular level. An in-depth understanding of cement hydration is required for the development of environmentally...
| Үндсэн зохиолчид: | , , , , , |
|---|---|
| Формат: | Өгүүллэг |
| Хэл сонгох: | English |
| Хэвлэсэн: |
Nature Portfolio
2024-03-01
|
| Цуврал: | Nature Communications |
| Онлайн хандалт: | https://doi.org/10.1038/s41467-024-46962-w |
| _version_ | 1827301059574366208 |
|---|---|
| author | Xinhang Xu Chongchong Qi Xabier M. Aretxabaleta Chundi Ma Dino Spagnoli Hegoi Manzano |
| author_facet | Xinhang Xu Chongchong Qi Xabier M. Aretxabaleta Chundi Ma Dino Spagnoli Hegoi Manzano |
| author_sort | Xinhang Xu |
| collection | DOAJ |
| description | Abstract Cement hydration is crucial for the strength development of cement-based materials; however, the mechanism that underlies this complex reaction remains poorly understood at the molecular level. An in-depth understanding of cement hydration is required for the development of environmentally friendly cement and consequently the reduction of carbon emissions in the cement industry. Here, we use molecular dynamics simulations with a reactive force field to investigate the initial hydration processes of tricalcium silicate (C3S) and dicalcium silicate (C2S) up to 40 ns. Our simulations provide theoretical support for the rapid initial hydration of C3S compared to C2S at the molecular level. The dissolution pathways of calcium ions in C3S and C2S are revealed, showing that, two dissolution processes are required for the complete dissolution of calcium ions in C3S. Our findings promote the understanding of the calcium dissolution stage and serve as a valuable reference for the investigation of the initial cement hydration. |
| first_indexed | 2024-04-24T16:16:38Z |
| format | Article |
| id | doaj.art-7ebc17fe10df447b9d58b394aa901b9d |
| institution | Directory Open Access Journal |
| issn | 2041-1723 |
| language | English |
| last_indexed | 2024-04-24T16:16:38Z |
| publishDate | 2024-03-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Nature Communications |
| spelling | doaj.art-7ebc17fe10df447b9d58b394aa901b9d2024-03-31T11:24:51ZengNature PortfolioNature Communications2041-17232024-03-0115111010.1038/s41467-024-46962-wThe initial stages of cement hydration at the molecular levelXinhang Xu0Chongchong Qi1Xabier M. Aretxabaleta2Chundi Ma3Dino Spagnoli4Hegoi Manzano5School of Resources and Safety Engineering, Central South UniversitySchool of Resources and Safety Engineering, Central South UniversityDepartment of Physics, Faculty of Science and Technology, University of the Basque Country UPV/EHU, Barrio Sarriena s/nSchool of Resources and Safety Engineering, Central South UniversitySchool of Molecular Sciences, University of Western AustraliaDepartment of Physics, Faculty of Science and Technology, University of the Basque Country UPV/EHU, Barrio Sarriena s/nAbstract Cement hydration is crucial for the strength development of cement-based materials; however, the mechanism that underlies this complex reaction remains poorly understood at the molecular level. An in-depth understanding of cement hydration is required for the development of environmentally friendly cement and consequently the reduction of carbon emissions in the cement industry. Here, we use molecular dynamics simulations with a reactive force field to investigate the initial hydration processes of tricalcium silicate (C3S) and dicalcium silicate (C2S) up to 40 ns. Our simulations provide theoretical support for the rapid initial hydration of C3S compared to C2S at the molecular level. The dissolution pathways of calcium ions in C3S and C2S are revealed, showing that, two dissolution processes are required for the complete dissolution of calcium ions in C3S. Our findings promote the understanding of the calcium dissolution stage and serve as a valuable reference for the investigation of the initial cement hydration.https://doi.org/10.1038/s41467-024-46962-w |
| spellingShingle | Xinhang Xu Chongchong Qi Xabier M. Aretxabaleta Chundi Ma Dino Spagnoli Hegoi Manzano The initial stages of cement hydration at the molecular level Nature Communications |
| title | The initial stages of cement hydration at the molecular level |
| title_full | The initial stages of cement hydration at the molecular level |
| title_fullStr | The initial stages of cement hydration at the molecular level |
| title_full_unstemmed | The initial stages of cement hydration at the molecular level |
| title_short | The initial stages of cement hydration at the molecular level |
| title_sort | initial stages of cement hydration at the molecular level |
| url | https://doi.org/10.1038/s41467-024-46962-w |
| work_keys_str_mv | AT xinhangxu theinitialstagesofcementhydrationatthemolecularlevel AT chongchongqi theinitialstagesofcementhydrationatthemolecularlevel AT xabiermaretxabaleta theinitialstagesofcementhydrationatthemolecularlevel AT chundima theinitialstagesofcementhydrationatthemolecularlevel AT dinospagnoli theinitialstagesofcementhydrationatthemolecularlevel AT hegoimanzano theinitialstagesofcementhydrationatthemolecularlevel AT xinhangxu initialstagesofcementhydrationatthemolecularlevel AT chongchongqi initialstagesofcementhydrationatthemolecularlevel AT xabiermaretxabaleta initialstagesofcementhydrationatthemolecularlevel AT chundima initialstagesofcementhydrationatthemolecularlevel AT dinospagnoli initialstagesofcementhydrationatthemolecularlevel AT hegoimanzano initialstagesofcementhydrationatthemolecularlevel |