The challenges in designing future head disk interface (HDI) demand efficient theoretical modeling tools with flexibility in\r\ninvestigating various combinations of perfluoropolyether (PFPE) and carbon overcoat (COC) materials. For broad range of time\r\nand length scales, we developedmultiscale/multiphysical modeling approach, which can bring paradigm-shifting improvements in\r\nadvanced HDI design. In this paper, we introduce our multiscale modeling methodology with an effective strategic framework for\r\nthe HDI system. Our multiscale methodology in this paper adopts a bottom to top approach beginning with the high-resolution\r\nmodeling, which describes the intramolecular/intermolecular PFPE-COC degrees of freedomgoverning the functional oligomeric\r\nmolecular conformations on the carbon surfaces. By introducing methodology for integrating atomistic/molecular/mesoscale levels\r\nvia coarse-graining procedures, we investigated static and dynamic properties of PFPE-COC combinations with variousmolecular\r\narchitectures. By bridging the atomistic and molecular scales, we are able to systematically incorporate first-principle physics into\r\nmolecular models, thereby demonstrating a pathway for designing materials based on molecular architecture. We also discussed\r\nfuture materials (e.g., graphene for COC, star-like PFPEs) and systems (e.g., heat-assisted magnetic recording (HAMR)) with\r\nhigher scale modeling methodology, which enables the incorporation of molecular/mesoscale information into the continuum\r\nscale models.
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