润滑
材料科学
石墨烯
摩擦学
分子动力学
纳米技术
机械工程
复合材料
计算化学
工程类
化学
作者
Yu Hao,Yu Hao,Tianyu Sun,Tianyu Sun,J.H. Ye,J. Ye,Liang‐Feng Huang,Liang‐Feng Huang,Liping Wang
标识
DOI:10.1002/adma.202312429
摘要
Abstract 2D materials such as graphene, MoS 2 , 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.
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