Molecular Simulation Study on Mechanical Properties of Microcapsule-Based Self-Healing Cementitious Materials
Microcapsule-based self-healing concrete can effectively repair micro-cracks in concrete and improve the strength and durability of concrete structures. In this paper, in order to study the effect of epoxy resin on the cement matrix at a microscopic level, molecular dynamics were used to simulate th...
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| Format: | Article |
| Language: | English |
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MDPI AG
2022-02-01
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| Series: | Polymers |
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| Online Access: | https://www.mdpi.com/2073-4360/14/3/611 |
| _version_ | 1797485152442515456 |
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| author | Xianfeng Wang Wei Xie Long-yuan Li Jihua Zhu Feng Xing |
| author_facet | Xianfeng Wang Wei Xie Long-yuan Li Jihua Zhu Feng Xing |
| author_sort | Xianfeng Wang |
| collection | DOAJ |
| description | Microcapsule-based self-healing concrete can effectively repair micro-cracks in concrete and improve the strength and durability of concrete structures. In this paper, in order to study the effect of epoxy resin on the cement matrix at a microscopic level, molecular dynamics were used to simulate the mechanical and interfacial properties of microcapsule-based self-healing concrete in which uniaxial tension was carried out along the <i>z</i>-axis. The radial distribution function, interface binding energy, and hydrogen bonding of the composite were investigated. The results show that the epoxy resin/C-S-H composite has the maximum stress strength when TEPA is used as the curing agent. Furthermore, the interface binding energy between epoxy resin and cement matrix increases with increasing strain before the stress reaches its peak value. The cured epoxy resin can enhance both the interfacial adhesion and the ductility of the composite, which can meet the needs of crack repair of microcapsule-based self-healing cementitious materials. |
| first_indexed | 2024-03-09T23:15:36Z |
| format | Article |
| id | doaj.art-6b5b2e36b5a440478a9692b3386d8fd2 |
| institution | Directory Open Access Journal |
| issn | 2073-4360 |
| language | English |
| last_indexed | 2024-03-09T23:15:36Z |
| publishDate | 2022-02-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Polymers |
| spelling | doaj.art-6b5b2e36b5a440478a9692b3386d8fd22023-11-23T17:36:47ZengMDPI AGPolymers2073-43602022-02-0114361110.3390/polym14030611Molecular Simulation Study on Mechanical Properties of Microcapsule-Based Self-Healing Cementitious MaterialsXianfeng Wang0Wei Xie1Long-yuan Li2Jihua Zhu3Feng Xing4Guangdong Provincial Key Laboratory of Durability for Marine Civil Engineering, College of Civil and Transportation Engineering, Shenzhen University, Shenzhen 518060, ChinaGuangdong Provincial Key Laboratory of Durability for Marine Civil Engineering, College of Civil and Transportation Engineering, Shenzhen University, Shenzhen 518060, ChinaSchool of Engineering, University of Plymouth, Plymouth PL4 8AA, UKGuangdong Provincial Key Laboratory of Durability for Marine Civil Engineering, College of Civil and Transportation Engineering, Shenzhen University, Shenzhen 518060, ChinaGuangdong Provincial Key Laboratory of Durability for Marine Civil Engineering, College of Civil and Transportation Engineering, Shenzhen University, Shenzhen 518060, ChinaMicrocapsule-based self-healing concrete can effectively repair micro-cracks in concrete and improve the strength and durability of concrete structures. In this paper, in order to study the effect of epoxy resin on the cement matrix at a microscopic level, molecular dynamics were used to simulate the mechanical and interfacial properties of microcapsule-based self-healing concrete in which uniaxial tension was carried out along the <i>z</i>-axis. The radial distribution function, interface binding energy, and hydrogen bonding of the composite were investigated. The results show that the epoxy resin/C-S-H composite has the maximum stress strength when TEPA is used as the curing agent. Furthermore, the interface binding energy between epoxy resin and cement matrix increases with increasing strain before the stress reaches its peak value. The cured epoxy resin can enhance both the interfacial adhesion and the ductility of the composite, which can meet the needs of crack repair of microcapsule-based self-healing cementitious materials.https://www.mdpi.com/2073-4360/14/3/611self-healingmolecular dynamicsmicrocapsulemechanical propertycementitious material |
| spellingShingle | Xianfeng Wang Wei Xie Long-yuan Li Jihua Zhu Feng Xing Molecular Simulation Study on Mechanical Properties of Microcapsule-Based Self-Healing Cementitious Materials Polymers self-healing molecular dynamics microcapsule mechanical property cementitious material |
| title | Molecular Simulation Study on Mechanical Properties of Microcapsule-Based Self-Healing Cementitious Materials |
| title_full | Molecular Simulation Study on Mechanical Properties of Microcapsule-Based Self-Healing Cementitious Materials |
| title_fullStr | Molecular Simulation Study on Mechanical Properties of Microcapsule-Based Self-Healing Cementitious Materials |
| title_full_unstemmed | Molecular Simulation Study on Mechanical Properties of Microcapsule-Based Self-Healing Cementitious Materials |
| title_short | Molecular Simulation Study on Mechanical Properties of Microcapsule-Based Self-Healing Cementitious Materials |
| title_sort | molecular simulation study on mechanical properties of microcapsule based self healing cementitious materials |
| topic | self-healing molecular dynamics microcapsule mechanical property cementitious material |
| url | https://www.mdpi.com/2073-4360/14/3/611 |
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