Hybrid atomistic-coarse-grained treatment of thin-film lubrication. I

A new hybrid atomistic-coarse-grained Monte Carlo method for handling reversible multiscale processes at fluid-solid interfaces was presented. The importance of reliably modeling the elastic response of the far regions in determining the shear stress was also demonstrated. The coarse-graining, which was accomplished by superposing a mesh on the far regions, reduced the original Hamiltonian to an effective Hamiltonian which governed the motion of the original fluid atoms plus the near-region solid atoms plus the nodes of the mesh as pseudo-atoms. The effective Hamiltonian could be used to carry out Monte Carlo simulations of sliding.