Analysis of local properties during a scratch test on a polymeric surface using molecular dynamics simulations.

This work demonstrates a possible route to connect a particle (chain) based understanding with continuum mechanical questions about contact mechanics. The bond orientation, chain conformation and stress field of a polymer film were analyzed during scratch tests (tangential contact) using a molecular dynamics (MD) simulation approach. Scratch tests with a conical tip at constant scratching velocity were simulated on linear amorphous polymer surfaces at various temperatures and roughnesses of the tip and for various interactions between the tip and the particles of the polymer chains. The second Legendre polynomial (computed for small domains around the tip) gave the bond orientation inside the polymer film during sliding of the tip. The gyration tensor (layer-resolved in the direction of the polymer film thickness) provided information about the conformation of the polymer chains. These results allowed us to argue in favor of Briscoe's hypothesis (thin film sheared vs. "bulk" compressive behavior) concerning the friction properties of the polymer surfaces. Finally, the first stress measurements of the virial stress tensor (in sub-boxes placed in the MD cell) revealed a complex combination between compressive hydrostatic pressure and shear stress, which may be interpreted as a complex sheared domain at the interface.