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PERIDYNAMICS AS AN UPSCALING OF MOLECULAR DYNAMICS

Peridynamics is a formulation of continuum mechanics based on integral equations. It is a nonlocal model, accounting for the effects of long-range forces. Correspondingly, classical molecular dynamics is also a nonlocal model. Peridynamics and molecular dynamics have similar discrete computational structures, as peridynamics computes the force on a particle by summing the forces from surrounding particles, similarly to molecular dynamics. We demonstrate that the peridynamics model can be cast as an upscaling of molecular dynamics. Specifically, we address the extent to which the solutions of molecular dynamics simulations can be recovered by peridynamics. An analytical comparison of equations of motion and dispersion relations for molecular dynamics and peridynamics is presented along with supporting computational results.