The initial stages of cement hydration at the molecular level.
basic_science · Level V
Where this comes from
- Record sourced from PubMed, PMID 38553480.
- Also identified by DOI 10.1038/s41467-024-46962-w and PMC identifier 10980771.
- Licence recorded as CC BY.
- The licence permits redistribution, so the abstract is shown in full and the full text is available from the publisher.
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 (C<sub>3</sub>S) and dicalcium silicate (C<sub>2</sub>S) up to 40 ns. Our simulations provide theoretical support for the rapid initial hydration of C<sub>3</sub>S compared to C<sub>2</sub>S at the molecular level. The dissolution pathways of calcium ions in C<sub>3</sub>S and C<sub>2</sub>S are revealed, showing that, two dissolution processes are required for the complete dissolution of calcium ions in C<sub>3</sub>S. Our findings promote the understanding of the calcium dissolution stage and serve as a valuable reference for the investigation of the initial cement hydration.