Molecular Dynamics Simulation of Tribological Properties of PES Under Conditions of Positive and Negative Pressure

Abstract

Polyethersulfone (PES) can be widely used in extreme environments due to its exceptional strength and stability. In this study, molecular dynamics (MD) simulations were used to construct tribological models of PES under varying pressures. The variations of PES molecular chains and frictional interface properties were explored for understanding microscopic tribological mechanism. The simulation results show that high pressure and high vacuum conditions reduce the coefficient of friction and wear rate. The variations in radial distribution function (RDF), relative concentration of atoms, friction interface temperature, and atomic motion velocity were analyzed. It was found that high pressure and high vacuum promote PES molecular chains moving away from the surface of the iron atomic layer, decreasing interaction energy, RDF, temperature, and velocity at the friction interface. This work offers novel methodologies and theoretical insights for studying the friction and wear of polymer composites in complex environments.