All-atom molecular-level computational simulations of planar longitudinal shockwave interactions with polyurea, soda-lime glass and polyurea/glass interfaces

The purpose of this paper is to study the mechanical response of polyurea, soda-lime glass (glass, for short), polyurea/glass/polyurea and glass/polyurea/glass sandwich structures under dynamic-loading conditions involving propagation of planar longitudinal shockwaves.

The problem of shockwave generation, propagation and interaction with material boundaries is investigated using non-equilibrium molecular dynamics. The results obtained are used to construct basic shock Hugoniot relationships associated with the propagation of shockwaves through a homogeneous material (polyurea or glass, in the present case). The fidelity of these relations is established by comparing them with their experimental counterparts, and the observed differences are rationalized in terms of the microstructural changes experienced by the shockwave-swept material. The relationships are subsequently used to predict the outcome of the interactions of shockwaves with polyurea/glass or glass/polyurea material boundaries. Molecular-level simulations are next used to directly analyze the same shockwave/material-boundary interactions.

The molecular-level simulations suggested, and the subsequent detailed microstructural analyses confirmed, the formation of topologically altered interfacial regions, i.e. polyurea/glass and glass/polyurea interphases.

To the authors’ knowledge, the present work is a first attempt to analyze, using molecular-level simulation methods, the interaction of shockwaves with material boundaries.