Control of polymer architecture for improved blast or impact resistance has recently come of interest as the field of polymer science grows. This new interest has opened the door for computational sciences to investigate the fundamental mechanisms of polymeric materials in their response to an impact stimulus. Some recent work has probed the shock-Hugoniot<br/>of homopolymers and carbon-based additives, but the use of molecular dynamics (MD) simulations in this field of research is still rare. There is little to no research in the area of copolymers and the effect of various copolymer morphologies on shockwave propagation and dissipation using MD simulation. Here we demonstrate a computational model for simulating shockwave propagation in homopolymers and their block copolymers using MD simulations. The shockwave propagation model was validated by calculating the speed of sound in nickel, where results were comparable to experimental values. Shockwave propagation simulations were performed on atactic polystyrene and polyisobutylene, where there was a notable difference in shockwave dissipation between the two polymers. These same simulations were performed on the corresponding diblock copolymers, and it was noted that the interface and the order of the polymers was important to the overall shockwave dissipation. Using this model, we expect to be able to calculate the speed of sound through these polymeric materials and monitor the shockwave propagation across interfaces to determine the effect of morphology on shockwave dissipation. This model can be expanded to a variety of polymeric materials, copolymer compositions, and morphologies to determine new suitable materials for improved shockwave dissipation.

Molecular dynamics simulations of shockwave propagation in glassy atactic polystyrene, rubbery polyisobutylene, and their copolymers

ACS Spring Meeting 2021

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