Molecular Dynamics Analysis of Friction of Graphene Transfer Layer

来源 :第四届国际分子模拟大会(The International Conference on Molecular Simula | 被引量 : 0次 | 上传用户:fei5301821
下载到本地 , 更方便阅读
声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架
论文部分内容阅读
  Lamellar materials,such as graphite or MoS2,often show very low friction.The low friction mechanism is not well understood.The friction occur between the substrate and a transfer layer picked from the substrate.The two layer face together in commensurate after some relaxation process,then a large friction should be detected(1).Using a coarse-grained Metro Polis Monte Carlo Brownian Dynamics,we simulated the sliding motion of the friction process between the transfer layer and the substrate.When the number of graphene sheet in the transfer layer is enough large,a slight shift to the side direction was found in order to escape the potential barrier between the two objects.We named this motion a thermal escape motion.In the simulation,however,the degree of freedom inside the graphene sheet is not considered.In this study we use all atom molecular dynamics simulation to investigate the occurrence of thermal escape motion in all atom level.We use LAMMPS("Large-scale Atomic/Molecular Massively Parallel Simulator")(3)which is distributed by Sandia National Laboratories in this simulation.In the simulation,the substrate is modelled as 3 layer graphene slab,and the transfer layer as layered circle graphene sheets.The top graphene sheet is force to move in a constant velocity.The system assumes NVT ensemble,the temperature keeps the whole by control of Nose-Hoover thermostat.After the sliding motion,the dynamics of transfer layers showed different dependence on the sliding velocity and the size of graphene sheet.Only when the sliding motion is enough low and the size is enough large,thermal escape motion is found.When the sliding speed is too high the lower layers cannot follow the top sheet.When the graphene sheet is too small,the lower layered structure is broken due to an internal motion.The latter motion is not found during the study using the previous coarse-grained simulation.The size of layers observed experimentally is same as this simulation,and when the sliding motion is enough low,low friction is observed.Thus,low friction is indicated as a result of a thermal escape motion.
其他文献
会议
会议
会议
Hydrogen peroxide(H2O2)as a green oxidant is an important commodity chemical with many applications and it is a great challenge to balance the activity and the selectivity of the catalysts for the dir
会议
会议
会议
会议
会议
会议
会议