A multiscale volume of fluid method with self-consistent boundary conditions derived from molecular dynamics

Molecular dynamics (MD) and volume of fluid (VOF) are powerful methods for the simulation dynamic wetting at nanoscale macroscale, respectively, but massive computational cost MD sensitivity uncertainty boundary conditions in VOF limit their applications to other scales. In this work, we propose a multiscale strategy by enhancing simulations using self-consistent derived from MD. Specifically, include particular slip model based on molecular kinetic theory three-phase contact line account interfacial physics, classical Navier remaining part liquid–solid interface, new source term supplemented momentum equation replace convectional angle model. Each has been calibrated simulations. The results demonstrate that with these conditions, enhanced can provide consistent predictions full nanodroplets both smooth pillared surfaces, its performance is better than those models, especially pinning–depinning phenomenon. This also proved be capable simulating above nanoscale, where pure inaccessible due cost.