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.