Simulations of Hydrocarbon Polymers Related to Compression Experiments on Sandia’s Z Machine

High-fidelity modeling of hydrocarbon polymers is important for gaining fundamental understanding of the underlying material behavior as well as for designing high energy density (HED) experiments. In this chapter, we describe multi-scale modeling/simulation of hydrocarbon polymers done at Sandia and corresponding experiments on Sandia’s Z machine. For polymers, a combination of first-principles simulations using density functional theory (DFT) and atomistic simulations using classical molecular dynamics has proven to effectively model different aspects of the system and we will present both. Throughout, we find that the simulations are in qualitative and quantitative agreement with experiments, suggesting that the hierarchy of simulations can be used to increase our understanding of polymers under dynamic loading conditions.