Dynamics of bond breaking and formation in polyethylene near shock front

Abstract

In a systematic study of shock wave propagating in crystalline polyethylenes using molecular dynamics method and the electron force field (eFF) potential, we show that microscopic structure of shock front is significantly affected by the anisotropy of long carbon chain and the bond breaking and recombination dynamics. However, macroscopic properties measured in Hugoniot experiments, such as compression ratio and shock velocity, are not sensitive to carbon chain anisotropy and bond dynamics. Our work also display that hydrogen molecules are formed when the piston speed is in the region between 10 km/s and 30 km/s. However, carbon-hydrogen pair distribution function does not display an indication of carbon-hydrogen phase segregation.