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. 2021 May 14;12:2793. doi: 10.1038/s41467-021-23157-1

Fig. 1. Schematic illustration of the modeling of hypersound shock waves in MD simulations and hypersound-perturbed water dynamics at 298 K.

Fig. 1

A (Top) Generation of hypersound shock waves in six directions (+X, +Y, +Z, −X, −Y, and −Z), propagating from the X0, Y0, Z0, X1, Y1, and Z1 surfaces, respectively, of the simulation box. (Bottom) Each shock wave consisted of 5 cycles and involved 80 (=16 × 5 cycles) velocity pulses (indicated by vertical bars) applied every N MD time steps (see “Methods” for details). B–D Spatial variation of B mass density, C pressure in the +X direction (px), and D X component of kinetic energy (kx), measured at different simulation times. E, F Time dependence of E mass density and F the pressure, measured at different X positions; the corresponding positions are shown in (B) and (C). Shock waves were generated in the X = 0–1 nm region [X0 surface in (A)] of the simulation box.