For three-dimensional (3D) mono-layer molecular thin-film lubrication, the elasticity of the substrate affects the tribological behaviors of a thin fluid film confined by two solid substrates. To account for the elastic effects, this study establishes a multi-scale method that combines an atomistic description of the near region with a coarse-grained description of the far region of the solid substrate to simulate the thin-film lubrication. It is demonstrated that for a given temperature range and film-substrate coupling strength, the multi-scale method is in excellent agreement with the fully atomistic simulation. This study reveals that the elastic response of the substrate can be effectively rendered in the hybrid scheme. In the application of the multi-scale method to investigate the tribological properties of the multi-layer molecular thin-film lubrication, it is determined that the systematic static friction coefficient monotonously decreases as the molecular layer thickness in the fluid film increases. In comparison to the mono-layer molecular thin-film lubrication, the multi-layer molecular thin-film lubrication plays a role in reducing the friction and wear of the system.

对于三维（3D）单层分子薄膜润滑，基材的弹性会影响由两个固体基材限制的流体薄膜的摩擦学性能。考虑到弹性效应，本研究建立了一种多尺度方法，该方法将对近端区域的原子描述与对固体基体远端区域的粗粒度描述相结合，以模拟薄膜润滑。结果表明，对于给定的温度范围和膜-基底耦合强度，多尺度方法与完全原子模拟非常吻合。这项研究表明，在混合方案中可以有效地实现基材的弹性响应。在应用多尺度方法研究多层分子薄膜润滑的摩擦学特性时，确定了系统静摩擦系数随流体膜中分子层厚度的增加而单调降低。与单层分子薄膜润滑相比，多层分子薄膜润滑在减少系统的摩擦和磨损方面发挥了作用。