Electron dynamics of shocked polyethylene crystal
PL Theofanis and A Jaramillo-Botero and WA Goddard and TR Mattsson and AP Thompson, PHYSICAL REVIEW B, 85, 094109 (2012).
Electron force field (eFF) wave-packet molecular-dynamics simulations of the single shock Hugoniot are reported for a crystalline polyethylene (PE) model. The eFF results are in good agreement with previous density- functional theories and experimental data, which are available up to 80 GPa. We predict shock Hugoniots for PE up to 350 GPa. In addition, we analyze the structural transformations that occur due to heating. Our analysis includes ionization fraction, molecular decomposition, and electrical conductivity during isotropic compression. We find that above a compression of 2.4 g/cm(3), the PE structure transforms into an atomic fluid, leading to a sharp increase in electron ionization and a significant increase in system conductivity. eFF accurately reproduces shock pressures and temperatures for PE along the single shock Hugoniot.
Return to Publications page