Combining dual domain material point method with molecular dynamics for thermodynamic nonequilibriums

Two algorithms are introduced to avoid distortion of the MD domains and to ensure consistence in the energy density between the MD and macroscopic calculations. As an example, a hyper-velocity impact problem is simulated. The results of the combined DDMP-MD calculations are compared to a pure MD simulation. The method of the combined simulation is applicable to macroscopic systems, although the size of the simulation domain is only a few hundred nanometers in this example because of the limitation of the pure MD simulation.