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Analysis of simulation technique for steady shock waves in materials with analytical equations of state.


We calculate and analyze a thermodynamic limit of a multiscale molecular dynamics based scheme that we have developed previously for simulating shock waves. We validate and characterize the performance of the former scheme for several simple cases. Using model equations of state for chemical reactions and kinetics in a gas and a condensed phase explosive, we show that detonation wave profiles computed using the computational scheme are in good agreement with the steady state wave profiles of hydrodynamic direct numerical simulations. We also characterize the stability of the technique when applied to detonation waves and describe a technique for determining the detonation shock speed.