Molecular dynamics simulation of the interfacial interaction mechanism between functional groups on graphene-based two-dimensional matrix and calcium silicate hydrate
| Autor: | Peng Zechuan, Jiale Huang, Honglei Chang, Chenchen Xiong, Yang Zhou |
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| Rok vydání: | 2021 |
| Předmět: |
Work (thermodynamics)
Materials science Graphene 0211 other engineering and technologies Nucleation Oxide 020101 civil engineering 02 engineering and technology Building and Construction 0201 civil engineering law.invention chemistry.chemical_compound Silanol Molecular dynamics Matrix (mathematics) chemistry Chemical engineering law 021105 building & construction General Materials Science Calcium silicate hydrate Civil and Structural Engineering |
| Zdroj: | Construction and Building Materials. 284:122804 |
| ISSN: | 0950-0618 |
| Popis: | It has been proved that the incorporation of graphene (G) -based two-dimensional (2D) materials can improve the mechanical and durability performance of cementitious matrix to varying degrees. However, there is not a clear understanding of the nano-scale interaction mechanism between the matrix and 2D materials, as well as its correlations with the improvement efficiency. By the molecular dynamics simulation, this work simulated the growth process of C-S-H gel on 2D matrix with different functional groups, investigated interfacial interaction between C-S-H gel and 2D materials, and revealed the underlying reinforcement mechanism. The results show that C-S-H gel tend to nucleate on the surface of graphene oxide (GO) and functionalized graphene oxide (FGO) due to strong attractions of hydroxyl and silanol groups. As a consequence, C-S-H particles are regularly packed on the surface of GO and FGO, with diameters ranging from 3 nm to 5 nm, consistent with the CM-II model. Furthermore, the ranking with regards to the interfacial bonding strength is FGO > GO≫G. It is attributed to the high-strength Ca-O and Si-O connections formed on the C-S-H/FGO interface, which can contribute to a greater enhancement efficiency of 2D materials. The mechanism interpreted here may optimize the application of graphene-based materials on the cementitious matrix. |
| Databáze: | OpenAIRE |
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