A reactive molecular dynamics simulation of hydrolysis degradation in polyamide polymers

Abstract

We perform reactive molecular dynamics simulations to investigate the mechanism of chemical aging of polyamide polymers by means of hydrolysis in an acidic solution at high temperature. The molecular dynamics approach is based on the ReaxFF reactive force field. The role of temperature and pH of the acidic solution on the degradation rate of polyamide polymers is studied at the nanometer scale. The simulation results show that higher temperatures and acidic condition eventuate in the breaking of more bonds within the backbone of polymer chains.