Split shock waves from molecular dynamics

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Abstract
We show that the generation and evolution of split shock waves resulting from a dissociative polymorphic phase transition can be modeled using molecular-dynamics (MD) simulations. A model 2D semi-infinite molecular solid, driven with a piston, exhibits both single and split shock waves depending on the piston velocity. The results obtained from these MD simulations are in excellent agreement with continuum theory. These results—explicitly treating fewer than 5000 atoms—demonstrate that MD simulations provide a promising tool for studying the interplay between shock waves and polymorphic phase transitions.