Coupling Molecular Dynamics and Continua with Weak Constraints

One of the most challenging problems in dynamic concurrent multiscale simulations is the reflectionless transfer of physical quantities between the different scales. In particular, when coupling molecular dynamics and finite element discretizations in solid body mechanics, often spurious wave reflections are introduced by the applied coupling technique. The reflected waves are typically of high frequency and are arguably of little importance in the domain where the finite element discretization drives the simulation. In this work, we provide an analysis of this phenomenon. Based on the gained insight, we derive a new coupling approach, which neatly separates high and low frequency waves. Whereas low frequency waves are permitted to bridge the scales, high frequency waves can be removed by applying damping techniques without affecting the coupled share of the solution. As a consequence, our new method almost completely eliminates unphysical wave reflections and deals in a consistent way with waves of arbit...

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