Shock compression of polyvinyl chloride

摘要

This study presents shock compression simulation of atactic polyvinyl chloride (PVC) using ab-initio and classical molecular dynamics. The manuscript also identifies the limits of applicability of classical molecular dynamics based shock compression simulation for PVC. The mechanism of bond dissociation under shock loading and its progression is demonstrated in this manuscript using the density functional theory based molecular dynamics simulations. The rate of dissociation of different bonds at different shock velocities is also presented in this manuscript.