The mechanical behavior of interfaces between high molecular weight methacrylate (HMWM) and concrete minerals (calcite and silica) is investigated from a Molecular Dynamics (MD) perspective. MD simulations of pullout tests shows that interfaces debond at the surface of contact between HMWM and the mineral substrate, and that the interfacial strength decreases in the presence of moisture, under low strain rate, or at high temperature. Silica/HMWM interfaces are stronger than the calcite/HMWM interfaces. Additionally, the work of separation is mostly done by van der Waals forces, in agreement with previous studies. We use published experimental data at low strain rate along with our MD results at high strain rate to calibrate Richeton’s model and Johnson-Cook model. We show that, if more experimental results were available for validation, MD results could be extrapolated to predict the tensile modulus of HMWM at low strain rate and the HMWM/mineral interfacial strength for a broad range of temperatures and strain rates. The sensitivity analysis of the model confirms that HMWM should be applied on dry surfaces and in concrete exposed to lower temperatures. Additionally, MD results suggest that HMWM is more likely to last in concrete with high silica contents than in concrete with high calcite contents.

从分子动力学（MD）角度研究了高分子量甲基丙烯酸酯（HMWM）与混凝土矿物（方解石和二氧化硅）之间的界面的力学行为。拔出测试的MD模拟显示，界面在HMWM与矿物基质之间的接触表面处脱粘，并且在存在水分，低应变速率或高温下，界面强度降低。二氧化硅/ HMWM界面比方解石/ HMWM界面强。此外，与以前的研究一致，分离工作主要由范德华力完成。我们使用已公布的低应变率实验数据以及高应变率MD结果来校准Richeton模型和Johnson-Cook模型。我们表明，如果有更多实验结果可用于验证，可以将MD结果外推以预测低应变速率下HMWM的拉伸模量以及在宽温度和应变速率下的HMWM /矿物界面强度。该模型的敏感性分析证实，HMWM应该应用于干燥的表面和暴露于较低温度的混凝土中。此外，MD结果表明，HMWM在高硅石含量的混凝土中比在方解石含量高的混凝土中更有可能持续存在。