Molecular dynamics Simulation for analysis of surface morphology of lubricant films with functional end Groups

Coarse-grained molecular dynamics (MD) simulations were applied to reproduce the surface morphology of lubricant films with functional end groups on solid surfaces. By introducing a molecular-probe scanning method analogous to scanning probe microscopy, we quantitatively studied the effects of end-group functionality and polymer length on the surface morphology at a molecular scale resolution. We clarified that the lubricant film surface became rougher for stronger interactions between end groups and for shorter polymer lengths, and the morphology was correlated with the end-group distribution inside the films.