2D materials such as graphene, MoS2, and hexagonal BN are the most advanced solid lubricating materials with superior friction and anti‐wear performance. However, as a typical surface phenomenon, the lubricating properties of 2D materials are largely dependent on the surrounding environment, such as temperature, stress, humidity, oxygen, and other environmental substances. Given the technical challenges in experiment for real‐time and in situ detection of microscopic environment–material interaction, recent years have witnessed the acceleration of computational research on the lubrication behavior of 2D materials in realistic environments. This study reviews the up‐to‐date computational studies for the effect of environmental factors on the lubrication performance of 2D materials, summarizes the theoretical methods in lubrication from classical to quantum‐mechanics ones, and emphasizes the importance of quantum method in revealing the lubrication mechanism at atomic and electronic level. An effective simulation method based on ab initio molecular dynamics is also proposed to try to provide more ways to accurately reveal the friction mechanisms and reliably guide the lubricating material design. On the basis of current development, future prospects, and challenges for the simulation and modeling in lubrication with realistic environment are outlined.

中文翻译：

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真实环境中二维润滑材料的精确模拟：从经典力学方法到量子力学方法

石墨烯、MoS2等二维材料2、六方BN是最先进的固体润滑材料，具有优越的摩擦和抗磨性能。然而，作为一种典型的表面现象，二维材料的润滑性能在很大程度上取决于周围的环境，如温度、应力、湿度、氧气和其他环境物质。鉴于微观环境与材料相互作用的实时和原位检测实验中的技术挑战，近年来，二维材料在现实环境中润滑行为的计算研究不断加速。本研究回顾了环境因素对二维材料润滑性能影响的最新计算研究，总结了从经典到量子力学的润滑理论方法，并强调了量子方法在揭示润滑性能方面的重要性原子和电子水平的机制。还提出了一种基于从头算分子动力学的有效模拟方法，试图提供更多方法来准确揭示摩擦机理并可靠地指导润滑材料设计。在当前发展的基础上，概述了现实环境下润滑仿真和建模的未来前景和挑战。