Friction Coefficient Calculation and Mechanism Analysis for MoS2 Nanoparticle from Molecular Dynamics Simulation

We studied friction coefficients and mechanisms of MoS2 nanoparticles from molecular dynamics simulations. A covalent bond force field of molybdenum and sulfur were implemented in LAMMPS and tri-layered capsular structured MoS2 nanoparticles subjected to different amplitudes of normal stress were performed. We found average friction coefficient predicted by molecular dynamics simulations is about 0.05, agreed well with experimental measurements. In addition, when the underlying mechanisms switched from sliding to rolling, significant reduction of friction coefficients was observed.