Microscopic mechanism of calcium silicate hydrate(C-S-H) freeze-thaw cycle based on molecular dynamics
Abstract In order to study the microstructure changes of C-S-H under the freeze-thaw cycling, the freeze-thaw cycle simulation of C-S-H is carried out based on molecular dynamics in this paper. It was found that the density of C-S-H gradually increased with time during the freezing process and gradu...
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| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2025-07-01
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| Series: | Scientific Reports |
| Subjects: | |
| Online Access: | https://doi.org/10.1038/s41598-025-11739-8 |
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| Summary: | Abstract In order to study the microstructure changes of C-S-H under the freeze-thaw cycling, the freeze-thaw cycle simulation of C-S-H is carried out based on molecular dynamics in this paper. It was found that the density of C-S-H gradually increased with time during the freezing process and gradually decreased with time during the thawing process. The larger the temperature difference, the greater the change of the density of C-S-H, and the more obvious the movement of molecules during the freeze-thaw cycle. The increase of temperature rise and fall rate will increase the density change rate and the stress of the system. As the number of freeze-thaw cycle increases, the atomic motion in C-S-H becomes more intense, and the degree of atomic motion during freeze-thaw cycle also increases with the increase of the ratio of calcium and silicon atoms (C/S) and the ratio of water molecule and silicon atoms (W/S) in C-S-H. These research results provide theoretical guidance for further exploring the freeze-thaw failure mechanism of cement-based materials. |
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| ISSN: | 2045-2322 |