Understanding surface reactions of silicate glass under interfacial shear is critical as it can provide physical insights needed for rational design of more durable glasses. Here, we performed reactive molecular dynamics (MD) simulations with ReaxFF potentials to study the mechanochemical wear of sodium silicate glass rubbed with amorphous silica in the absence and presence of interfacial water molecules. The effect of water molecules on the shear‐induced chemical reaction at the sliding interface was investigated. The dependence of wear on the number of interfacial water molecules in ReaxFF‐MD simulations was in reasonable agreement with the experimental data. Confirming this, the ReaxFF‐MD simulation was used to find further details of atomistic reaction dynamics that cannot be obtained from experimental investigations only. The simulation showed that the severe wear in the dry condition is due to the formation of interfacial Si_substrate–O–Si_{counter_surface} bond that convey the interfacial shear stress to the subsurface and the presence of interfacial water reduces the interfacial bridging bond formation. The leachable sodium ions facilitate surface reactions with water‐producing hydroxyl groups and their key role in the hydrolysis reaction is discussed.

中文翻译：

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干燥和潮湿环境下硅酸钠玻璃表面磨损过程的原子学理解

了解硅酸盐玻璃在界面剪切作用下的表面反应至关重要，因为它可以为合理设计更耐用的玻璃提供所需的物理见解。在这里，我们用ReaxFF电位进行了反应分子动力学（MD）模拟，以研究在不存在和存在界面水分子的情况下，用无定形二氧化硅摩擦的硅酸钠玻璃的机械化学磨损。研究了水分子对滑动界面上剪切诱导的化学反应的影响。ReaxFF-MD模拟中磨损对界面水分子数量的依赖性与实验数据基本吻合。证实这一点的是，使用ReaxFF‐MD仿真来查找原子反应动力学的更多细节，而这些细节只能从实验研究中获得。_基板-O-硅_{counter_surface}传达界面剪切应力到地下和界面水的存在下键合减少了界面桥接键形成。可浸出的钠离子促进与产水羟基的表面反应，并讨论了它们在水解反应中的关键作用。