A Control Algorithm for Multiscale Simulations of Liquid Water
Kotsalis M.K., Koumoutsakos P., A Control Algorithm for Multiscale Simulations of Liquid Water, 8th International Conference, Kraków, Poland, 2008, Lecture Notes in Computer Science, 5102/2008, 234-241, Springer Berlin, 2008
We present multiscale simulations of liquid water using a novel control algorithm to couple non-periodic molecular dynamics (MD) and continuum descriptions in the context of a Schwarz alternating method. In the present multiscale approach the non-periodic MD simulations are enhanced by an effective external boundary force that accounts for the virial component of the pressure and eliminates spurious density oscillations close to the boundary. This force is determined by a simple control algorithm that enables coupling of the atomistic description to a coarse grained or a continuum description of liquid water. The proposed computational method is validated in the case of equilibrium and parallel flow.