A shock wave through a polymer/TATB interface : a molecular dynamics study

The interface between a polymer and a solid is instrumental for the mechanical behavior of many filled polymers and polymer bonded powders such as those used in car equipment, sport gear and polymer-bonded explosives. This poster presents an on-going work focused on the behavior of an interface between a polymer and TATB at equilibrium and under shock loading. The study uses molecular dynamics to describe the interface. This tool enables us to compute thermodynamic quantities such as cohesion energy density [1], surface free energy [2] and surface stress [3], but also mechanical quantities such as the full stress tensor. This tool is also well suited to describe the stress relaxation of the polymer, up to 100 ns, ensuing the arrival of the shock wave [4].

[1] Chen, F. and Ren, Y. and He, L. and An, C. and Wen, S. and Shen, F. Molecular dynamics simulation of the interface interaction and mechanical properties of PYX and polymer binder AIP Advances (2022) 12:025307.

[2] Brahmbhatt, J. and Bidault, X. and Chaudhuri, S. Quantifying surface free energy of molecular crystal-HMX using non-equilibrium molecular dynamics methods J. Appl. Phys. (2021) 130:135105.

[3] Frolov, T. and Mishin, Y. Thermodynamics of coherent interfaces under mechanical stresses. I. Theory Phys. Rev. B (2012) 85:224106.

[4] Lecoutre, G. and Lemarchand, C. A. and Soulard, L. and Pineau, N. Hugoniostat and Direct Shock Simulations in cis-1,4-Polybutadiene Melts Macromolecular Theory and Simulations (2021) 30:2000068.