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In this paper, we investigated physiochemical properties of new lubricant candidates for head-disk interface through various perfluoropolyether lubricant films on diamond, diamond-like carbon, and graphene overcoat surfaces via large scale coarse-grained bead-spring molecular dynamics stemming from the atomistic theory. Lubricant film conformations were characterized by investigating perpendicular component of molecular conformation, which determines the thickness of monolayer lubricant film. The distribution of functional endgroups and the mobility were analyzed via self-diffusion process. Here, we illustrate the effects of endgroup structure and carbon-surface structure on the film conformation and the mobility by expanding the multiscale simulation methodology and select candidates for future HDI design.