Analytical and numerical study of coupled atomistic-continuum methods for fluids
Weiqing Ren (CIMS)

Several coupled atomistic-continuum methods have been proposed in recent years for the modeling of fluid systems which posses disparate length scales. These methods couple a continuum model with molecular dynamics through the exchange of boundary conditions in the continuum-particle overlapping region: The boundary condition for the continuum model is provided by the molecular model, and vice versa. Two fundamental issues have to be addressed in this domain-decomposition type of multiscale methods. The first is what kind of boundary condition we should impose on each model. Typical choices are velocity and flux. The second question is how to impose a specified boundary condition on molecular dynamics. In this talk, I will focus on the first issue and disscuss the stability and convergence rate of different coupling schemes.