A non-equilibrium multiscale simulation of shock wave propagation

A novel non-equilibrium multiscale dynamics (NEMSD) is proposed to simulate non-equilibrium thermal–mechanical processes. The model couples coarse-grain thermodynamics with a fine scale molecular dynamics. A Distributed Nośe-Hoover Thermostat Network is used, which regulates the temperature in each coarse scale Voronoi cell according to the finite element (FE) nodal temperature. The atoms in each element-cell, namely Voronoi cell-ensemble, are assumed to be in a local equilibrium state within one coarse scale time step. The change of FE nodal temperature provides a source of random forces, which drive the system out of equilibrium. The proposed NEMSD can successfully simulate shock wave propagation in a cubic lattice.