pyCSH: Automated atomic-level structure generation of bulk C-S-H and investigation of their intrinsic properties

Casar, Ziga; López-Zorrilla, Jon; Manzano, Hegoi; Duque-Redondo, Eduardo; Mohamed, Aslam Kunhi; Scrivener, Karen; Bowen, Paul

Abstract

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 agreement with experimentally measured C-S-H properties (Ca/Si, 2H/Si, MCL, Si-OH/Si, and Ca-OH/Ca). Molecular dynamics was used to simulate the structures, which were then investigated for their structural features and energetic stability. The results indicate very similar short-range ordering and energetic stability between all 400 structures. Finally, it is shown how computational C-S-H models can be used to understand the experimentally measured pair distribution functions. The code, named pyCSH, is available as open source under GPL-2 license at GitHub https://github.com/hegoimanzano/pyCSH.git and
https://github.com/akmiitm/pyCSH.git
.

Citation

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

• Journal Article Type: Article
• Acceptance Date: Jun 20, 2024
• Online Publication Date: Jun 24, 2024
• Publication Date: 2024-09
• Deposit Date: Jul 16, 2024
• Publicly Available Date: Jul 16, 2024
• Journal: Cement and Concrete Research
• Print ISSN: 0008-8846
• Publisher: Elsevier
• Peer Reviewed: Peer Reviewed
• Volume: 183
• Article Number: 107593
• DOI: https://doi.org/10.1016/j.cemconres.2024.107593
• Public URL: https://durham-repository.worktribe.com/output/2600296