ABSTRACT Atomic models of graphene/calcium-silicate-hydrate (G/C-S-H) are constructed by embedding perfect or defective graphene in molecular structures of amorphous C-S-H. Molecular dynamics (MD) simulation is utilised to study mechanical properties of the G/C-S-H and the enhancing effect of perfect and defective graphene is compared. The effects of temperature and strain rate on perfect and defective G/C-S-H are also investigated and compared. The results from present simulations show that (i) the defective graphene has better enhancing effect in C-S-H than perfect one and it grows with the increase of defect sizes; (ii) the tensile strength of G/C-S-H decreases with the increase of temperature and the defective G/C-S-H is more susceptible to temperature than the perfect one; (iii) the ultimate strength and the failure strain increase significantly with the increase of strain rate and the effects of strain rate on perfect and defective G/C-S-H are similar. These findings provide important atomic insights for understanding the mechanical behaviours of G/C-S-H composite.

中文翻译：

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拉伸载荷下完美和缺陷石墨烯/硅酸钙-水合物复合材料的分子动力学研究

摘要石墨烯/硅酸钙水合物 (G/CSH) 的原子模型是通过在无定形 CSH 的分子结构中嵌入完美或有缺陷的石墨烯来构建的。利用分子动力学 (MD) 模拟来研究 G/CSH 的机械性能，并比较完美和缺陷石墨烯的增强效果。还研究和比较了温度和应变速率对完美和有缺陷 G/CSH 的影响。目前的模拟结果表明（i）缺陷石墨烯在 CSH 中比完美石墨烯具有更好的增强效果，并且随着缺陷尺寸的增加而增长；(ii) G/CSH 的拉伸强度随温度升高而降低，缺陷 G/CSH 比完美的 G/CSH 更容易受温度影响；(iii) 极限强度和破坏应变随着应变速率的增加而显着增加，应变速率对完美和缺陷 G/CSH 的影响相似。这些发现为理解 G/CSH 复合材料的力学行为提供了重要的原子见解。