Temperature effect easily affect the adhesion of graphene/graphene oxide (GO) on the cement-based composites originating from the weaker non-covalent bonding at the interface, leading to weakening of the cementitious composite properties. In this study, the interfacial debonding behavior of graphene/GO and cement-based composites was investigated for low to high temperatures (250∼550 K) using controlled molecular dynamics simulations. The maximum tensile force and work of adhesion both decrease with increasing temperature, and the value of GO is 5∼6 times that of graphene. Especially at the high temperature end, GO is still difficult to peel off (: 7.93×10 pN, :2129.60 Kcal/mol). Meanwhile, the insights into the distribution and concentration of functional groups have shown that high concentrations and edge functional groups can improve interface adhesion. Energy decomposition demonstrated that, compared to the Coulomb effect of charge and the prestress of surface wrinkles, the van der Waals effect plays a major role in interface adhesion. Entropy analysis further reveals the high temperature sensitivity of graphene and the low sensitivity of GO due to edge functional groups. We believe that the insight into the temperature effect of interface debonding behavior at nanoscale can provide theoretical support for the effective temperature working conditions of graphene/graphene-oxide on cement-based composites.

中文翻译：

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温度对水泥基复合材料石墨烯/氧化石墨烯界面脱粘行为的影响

温度效应很容易影响石墨烯/氧化石墨烯（GO）在水泥基复合材料上的粘附力，因为界面处的非共价键较弱，导致水泥基复合材料性能减弱。在这项研究中，利用受控分子动力学模拟研究了石墨烯/GO和水泥基复合材料在低温到高温（250∼550 K）下的界面脱粘行为。最大拉力和粘附功均随温度升高而降低，GO值是石墨烯的5～6倍。尤其是在高温端，GO仍然难以剥离（：7.93×10 pN，：2129.60 Kcal/mol）。同时，对官能团分布和浓度的深入研究表明，高浓度和边缘官能团可以提高界面粘合力。能量分解表明，与电荷的库仑效应和表面皱纹的预应力相比，范德华效应在界面粘附中起着主要作用。熵分析进一步揭示了石墨烯的高温敏感性和由于边缘官能团而导致的GO的低敏感性。我们相信，深入了解纳米尺度界面脱粘行为的温度效应可以为石墨烯/氧化石墨烯在水泥基复合材料上的有效温度工作条件提供理论支持。