Computational e ciency and accuracy always conflict with each other in molecular dynamics(MD) simulations. How to enhance the computational e ciency and keep accuracy at the same time is concerned by each corresponding researcher. However, most of the current studies focus on MD algorithms, and if the scale of MD model could be reduced, the algorithms would be more meaningful. A local region molecular dynamics(LRMD) simulation method which can meet these two factors concurrently in nanoscale sliding contacts is developed in this paper. Full MD simulation is used to simulate indentation process before sliding. A criterion called contribution of displacement is presented, which is used to determine the e ective local region in the MD model after indentation. By using the local region, nanoscale sliding contact between a rigid cylindrical tip and an elastic substrate is investigated. Two two?dimensional MD models are presented, and the friction forces from LRMD simulations agree well with that from full MD simulations, which testifies the e ectiveness of the LRMD simulation method for two?dimensional cases. A three?dimensional MD model for sliding contacts is developed then to show the validity of the LRMD simulation method further. Finally, a discussion is carried out by the principles of tribology. In the discussion, two two?dimensional full MD models are used to simulate the nanoscale sliding contact problems. The results indicate that original smaller model will induce higher equivalent scratching depth, and then results in higher friction forces, which will help to explain the mechanism how the LRMD simulation method works. This method can be used to reduce the scale of MD model in large scale simulations, and it will enhance the computational e ciency without losing accuracy during the simula?tion of nanoscale sliding contacts.
Textured surfaces are widely used in engineering components as they can improve tribological properties of sliding contacts, while the detailed behaviors of nanoscale reciprocating sliding contacts of textured surfaces are still lack of study. By using multiscale method, two dimensional nanoscale reciprocating sliding contacts of textured surfaces are investigated. The influence of indentation depth, texture shape, texture spacing, and tip radius on the average friction forces and the running-in stages is studied. The results show that the lowest indentation depth can make all the four textured surfaces reach steady state. Surfaces with right-angled trapezoid textures on the right side are better for reducing the running-in stage, and surfaces with right-angled trapezoid textures on the left side are better to reduce wear. Compared with other textured surfaces, the total average friction forces can be reduced by 82.94%–91.49% for the case of the contact between the tip with radius R = 60rand the isosceles trapezoid textured surface. Besides,the total average friction forces increase with the tip radii due to that bigger tip will induce higher contact areas. This research proposes a detailed study on nanoscale reciprocating sliding contacts of textured surfaces, to contribute to design textured surfaces, reduce friction and wear.
