CementFF4: Formal atomic charge polarizable force field for cementitious systems – Bulk and surface

Casar, Ziga; Montandon, Tecla Bottinelli; Cordova, Manuel; Scrivener, Karen; Bowen, Paul; Mohamed, Aslam Kunhi

Abstract

A general-purpose formal charge polarizable force field for cementitious systems, CementFF4, is presented. The force field includes the following species: Ca, Si, O, H, Al, Zn, OH− and H2O. The force field is a significant extension of previous force fields and is validated by comparison of structural features, elastic constants, reaction enthalpies, and vibrational density of states to experimental and ab initio values for known crystals. Particular attention is given to the tobermorite 14 Å structure, due to its similarity to the main hydration phase of Portland cements, calcium silicate hydrate. The results are in very good agreement with experimental and ab initio data over the entire range of simulated properties (less than 5 % deviation on structural properties and less than 10 % on mechanical properties for non-hydroxide minerals).

Citation

Casar, Z., Montandon, T. B., Cordova, M., Scrivener, K., Bowen, P., & Mohamed, A. K. (2025). CementFF4: Formal atomic charge polarizable force field for cementitious systems – Bulk and surface. Cement and Concrete Research, 187, Article 107708. https://doi.org/10.1016/j.cemconres.2024.107708

• Journal Article Type: Article
• Acceptance Date: Oct 23, 2024
• Online Publication Date: Nov 2, 2024
• Publication Date: 2025-01
• Deposit Date: Nov 25, 2024
• Publicly Available Date: Nov 25, 2024
• Journal: Cement and Concrete Research
• Print ISSN: 0008-8846
• Publisher: Elsevier
• Peer Reviewed: Peer Reviewed
• Volume: 187
• Article Number: 107708
• DOI: https://doi.org/10.1016/j.cemconres.2024.107708
• Public URL: https://durham-repository.worktribe.com/output/3105843