Progressive Molecular Rearrangement and Heat Generation of Amorphous Polyethene Under Sliding Friction: Insight from the United-Atom Molecular Dynamics Simulations.

Frictional heat has been widely used in various polymer-based advanced manufacturing. The fundamental understanding of the thermodynamics of the interfacial friction of polymer bulk materials can help to avoid compromising the process controllability. In this work, we have performed united-atom molecular dynamics (MD) simulations to reveal the interfacial friction heating mechanism of amorphous polyethene (PE) in both the single sliding friction (SSF) and reciprocating sliding friction (RSF) modes. Different from the traditional view that the plastic deformation was the primary source of heat generation, the RSF process with no apparent plastic deformation in this work shows a better heat generation performance than SSF, where plastic deformation dominated the friction process. Our analysis uncovers that the mechanism of the interfacial friction heating enhancement in RSF can be attributed to the concentrated high-frequency chain motion related to molecular rearrangement, which is not clearly related to the deformation degree.