Coupling strategies for hybrid molecular-continuum simulation methods

摘要: The paper presents numerical issues with regard to the development of hybrid molecular—continuum computational methods for macro and nanoscale modelling nanoflows materials. implementation is based on a solution interface between continuum molecular regions. Two different approaches transfer mass, momentum, energy fluxes onto boundary dynamics domain, are considered: (a) momentum by force (b) velocity reversing. Simulations performed static fluid free flow boundaries have shown that in case momentum-transfer-by-force approach, width relaxation zone depends linearly number atoms which applied to, free-flow this approach numerically unstable. On other hand, reversing was found lead correct results conservation variables distribu...