Mechanical properties of interface between C–S–H and silicon dioxide: Molecular dynamics simulations
Interfacial transition zones (ITZs) between cement paste and aggregates is of great significance for the mechanical characteristics of cementitious materials. The interface between calcium silicate hydrate (C–S–H) and silicon dioxide (SiO2) was simplified as ITZs at the nanoscale, and numerical mode...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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Elsevier
2022-11-01
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| Series: | Journal of Materials Research and Technology |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2238785422017458 |
| _version_ | 1798006071363633152 |
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| author | Huite Wu Jianwen Pan Jinting Wang |
| author_facet | Huite Wu Jianwen Pan Jinting Wang |
| author_sort | Huite Wu |
| collection | DOAJ |
| description | Interfacial transition zones (ITZs) between cement paste and aggregates is of great significance for the mechanical characteristics of cementitious materials. The interface between calcium silicate hydrate (C–S–H) and silicon dioxide (SiO2) was simplified as ITZs at the nanoscale, and numerical modeling of the interface was presented based on molecular dynamics simulations in this study. Uniaxial tensile tests with diverse ITZ thicknesses and strain rates were conducted to study the mechanical characteristics of the C–S–H–SiO2 systems. The simulations demonstrate that the thickness of the ITZ has a negative effect on the mechanical characteristics of the system. On the other hand, the mechanical characteristics of the system decrease resulting from the increasing thickness of the ITZ. From the point of view of the atomic scale, the current study contributes to understanding the influencing mechanism of ITZ thickness and strain rate on the mechanical characteristics of composite C–S–H–SiO2 systems. |
| first_indexed | 2024-04-11T12:49:07Z |
| format | Article |
| id | doaj.art-f134a3dfce8941a1819b028055675c1c |
| institution | Directory Open Access Journal |
| issn | 2238-7854 |
| language | English |
| last_indexed | 2024-04-11T12:49:07Z |
| publishDate | 2022-11-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Journal of Materials Research and Technology |
| spelling | doaj.art-f134a3dfce8941a1819b028055675c1c2022-12-22T04:23:15ZengElsevierJournal of Materials Research and Technology2238-78542022-11-012136783685Mechanical properties of interface between C–S–H and silicon dioxide: Molecular dynamics simulationsHuite Wu0Jianwen Pan1Jinting Wang2State Key Laboratory of Hydroscience and Engineering, Tsinghua University, Beijing, 100084, ChinaCorresponding author.; State Key Laboratory of Hydroscience and Engineering, Tsinghua University, Beijing, 100084, ChinaState Key Laboratory of Hydroscience and Engineering, Tsinghua University, Beijing, 100084, ChinaInterfacial transition zones (ITZs) between cement paste and aggregates is of great significance for the mechanical characteristics of cementitious materials. The interface between calcium silicate hydrate (C–S–H) and silicon dioxide (SiO2) was simplified as ITZs at the nanoscale, and numerical modeling of the interface was presented based on molecular dynamics simulations in this study. Uniaxial tensile tests with diverse ITZ thicknesses and strain rates were conducted to study the mechanical characteristics of the C–S–H–SiO2 systems. The simulations demonstrate that the thickness of the ITZ has a negative effect on the mechanical characteristics of the system. On the other hand, the mechanical characteristics of the system decrease resulting from the increasing thickness of the ITZ. From the point of view of the atomic scale, the current study contributes to understanding the influencing mechanism of ITZ thickness and strain rate on the mechanical characteristics of composite C–S–H–SiO2 systems.http://www.sciencedirect.com/science/article/pii/S2238785422017458SiO2C–S–HMD simulationITZ thicknessStrain rate |
| spellingShingle | Huite Wu Jianwen Pan Jinting Wang Mechanical properties of interface between C–S–H and silicon dioxide: Molecular dynamics simulations Journal of Materials Research and Technology SiO2 C–S–H MD simulation ITZ thickness Strain rate |
| title | Mechanical properties of interface between C–S–H and silicon dioxide: Molecular dynamics simulations |
| title_full | Mechanical properties of interface between C–S–H and silicon dioxide: Molecular dynamics simulations |
| title_fullStr | Mechanical properties of interface between C–S–H and silicon dioxide: Molecular dynamics simulations |
| title_full_unstemmed | Mechanical properties of interface between C–S–H and silicon dioxide: Molecular dynamics simulations |
| title_short | Mechanical properties of interface between C–S–H and silicon dioxide: Molecular dynamics simulations |
| title_sort | mechanical properties of interface between c s h and silicon dioxide molecular dynamics simulations |
| topic | SiO2 C–S–H MD simulation ITZ thickness Strain rate |
| url | http://www.sciencedirect.com/science/article/pii/S2238785422017458 |
| work_keys_str_mv | AT huitewu mechanicalpropertiesofinterfacebetweencshandsilicondioxidemoleculardynamicssimulations AT jianwenpan mechanicalpropertiesofinterfacebetweencshandsilicondioxidemoleculardynamicssimulations AT jintingwang mechanicalpropertiesofinterfacebetweencshandsilicondioxidemoleculardynamicssimulations |