Combining atomistic and continuum simulations of contact-line motion

In this paper we show that molecular dynamics simulation results for contact-line motion can be accurately reproduced by fully continuum simulations. The problem considered is flow of two immiscible fluids in a two-dimensional channel. Molecular dynamics is used to capture correctly the contact-line dynamics from basic principles. Continuum boundary conditions are extracted from the molecular solution in the vicinity of the contact point where the classical hydrodynamic theory fails. Finite element simulations of the same problem subject to these boundary conditions accurately reproduce the molecular results.