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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Nature Portfolio
2025-07-01
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| Series: | Scientific Reports |
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| Online Access: | https://doi.org/10.1038/s41598-025-11739-8 |
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| author | Xiaotian Lin Yulin Wang Henggan Li Zihan Zhao Huixin Zuo Dehong Chen Jiacan Hou |
| author_facet | Xiaotian Lin Yulin Wang Henggan Li Zihan Zhao Huixin Zuo Dehong Chen Jiacan Hou |
| author_sort | Xiaotian Lin |
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| description | 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. |
| format | Article |
| id | doaj-art-bda66c0f619349b1812e1a3d841d338a |
| institution | Kabale University |
| issn | 2045-2322 |
| language | English |
| publishDate | 2025-07-01 |
| publisher | Nature Portfolio |
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| series | Scientific Reports |
| spelling | doaj-art-bda66c0f619349b1812e1a3d841d338a2025-08-20T03:42:31ZengNature PortfolioScientific Reports2045-23222025-07-0115111410.1038/s41598-025-11739-8Microscopic mechanism of calcium silicate hydrate(C-S-H) freeze-thaw cycle based on molecular dynamicsXiaotian Lin0Yulin Wang1Henggan Li2Zihan Zhao3Huixin Zuo4Dehong Chen5Jiacan Hou6Department of Civil Engineering and Architecture, Wuyi UniversityDepartment of Civil Engineering and Architecture, Wuyi UniversityDepartment of Civil Engineering and Architecture, Wuyi UniversityDepartment of Civil Engineering and Architecture, Wuyi UniversityDepartment of Civil Engineering and Architecture, Wuyi UniversityDepartment of Civil Engineering and Architecture, Wuyi UniversityDepartment of Civil Engineering and Architecture, Wuyi UniversityAbstract 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.https://doi.org/10.1038/s41598-025-11739-8Molecular dynamicsFreeze-thaw cycleCalcium silicate hydrate(C-S-H)Mean square displacement |
| spellingShingle | Xiaotian Lin Yulin Wang Henggan Li Zihan Zhao Huixin Zuo Dehong Chen Jiacan Hou Microscopic mechanism of calcium silicate hydrate(C-S-H) freeze-thaw cycle based on molecular dynamics Scientific Reports Molecular dynamics Freeze-thaw cycle Calcium silicate hydrate(C-S-H) Mean square displacement |
| title | Microscopic mechanism of calcium silicate hydrate(C-S-H) freeze-thaw cycle based on molecular dynamics |
| title_full | Microscopic mechanism of calcium silicate hydrate(C-S-H) freeze-thaw cycle based on molecular dynamics |
| title_fullStr | Microscopic mechanism of calcium silicate hydrate(C-S-H) freeze-thaw cycle based on molecular dynamics |
| title_full_unstemmed | Microscopic mechanism of calcium silicate hydrate(C-S-H) freeze-thaw cycle based on molecular dynamics |
| title_short | Microscopic mechanism of calcium silicate hydrate(C-S-H) freeze-thaw cycle based on molecular dynamics |
| title_sort | microscopic mechanism of calcium silicate hydrate c s h freeze thaw cycle based on molecular dynamics |
| topic | Molecular dynamics Freeze-thaw cycle Calcium silicate hydrate(C-S-H) Mean square displacement |
| url | https://doi.org/10.1038/s41598-025-11739-8 |
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