| Project name | Nucleation-Driven Cement Dissolution Reaction Rates through Gap-bridging Multiscale Modelling (CEMBRIDGE-2) |
|---|---|
| Acronym | CEMBRIDGE-2 |
| Project partner |
|
| Grantor |
DFG (https://gepris.dfg.de/gepris/projekt/455605608) |
| Duration | from: 2021 to: 2026 |
|
Research field |
M+M (E+E > Energy + Environment I+I > Information + Intelligence M+M > Matter + Materials) |
| Project content |
The original CEMBRIDGE project studied the early stages of cement dissolving in water using advanced computer simulations. The follow-up project, CEMBRIDGE-2, aims to create a multi-scale model to understand how cement dissolves at different concentrations, focusing on reversible chemical reactions that trigger early crystal formation. CEMBRIDGE-2 will examine how belite (a key cement component) starts to hydrate using both computer simulations and lab experiments. The model will look at how the formation of temporary, unstable hydrates and the chemistry of the surrounding solution effects the cement dissolution reaction kinetics. This work will help improve the performance and efficiency of cement-based materials. The project has four main tasks: 1. Study how metastable calcium silicate hydrates form using molecular simulations. 2. Scale up these findings with coarser Monte Carlo simulations. 3. Simulate belite dissolution considering early hydrate formation. 4. Validate the models with experiments, including belite synthesis, hydration measurements, pore solution analysis, and surface structure characterization. |
Evolution of cement (β-C₂S) during atom-by-atom dissolution using the Kinteic Monte Carlo upscaling approach on the (100) and (1̲00) crystal facets. (A) Initial morphology (B–D) After 272, 545, and 1362 dissolution steps (10%, 20%, and 50% of sites removed, respectively). Each step represents one site dissolved. [Izadifar, Ukrainczyk ea]
Cement (β-C2S) clinker dissolution using Molecular Dynamics and Kinetic Monte Carlo upscaling simulations: (A, B) Ca dissolution (Ca–C1, Ca–C2) from a Ca row depending on four neighboring atoms; (C) Si–C dissolution influenced by two silicate neighbors (Si1, Si2) and Ca–C3 dissolution affected by the presence of an upper Si atom. [Izadifar, Ukrainczyk ea]
