All Outputs (2)

CementFF4: Formal atomic charge polarizable force field for cementitious systems – Bulk and surface (2024)
Journal Article
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

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... Read More about CementFF4: Formal atomic charge polarizable force field for cementitious systems – Bulk and surface.

pyCSH: Automated atomic-level structure generation of bulk C-S-H and investigation of their intrinsic properties (2024)
Journal Article
Casar, Z., López-Zorrilla, J., Manzano, H., Duque-Redondo, E., Mohamed, A. K., Scrivener, K., & Bowen, P. (2024). pyCSH: Automated atomic-level structure generation of bulk C-S-H and investigation of their intrinsic properties. Cement and Concrete Research, 183, Article 107593. https://doi.org/10.1016/j.cemconres.2024.107593

A new Python code for the automated generation of realistic bulk calcium silicate hydrate (C-S-H) structures is introduced. The code was used to generate 400 structures with Ca/Si of 1.3, 1.5, 1.7, and 1.9. The generated structures are in excellent a... Read More about pyCSH: Automated atomic-level structure generation of bulk C-S-H and investigation of their intrinsic properties.