Effects of temperature and strain rate on the deformation of amorphous polyethylene: a comparison between molecular dynamics simulations and experimental results

Abstract

Molecular dynamics simulations are used to investigate the effects of temperature and strain rate on the deformation of amorphous polyethylene. The simulations predict the effects of temperature and strain rate on the stress-strain responses, Young's modulus and Poisson's ratio similar to those observed in laboratory experiments performed by other researchers. The time-temperature superposition principle is applied to the Young's modulus and Poisson's ratio to form a master curve to address the discrepancies in strain rates between the simulations and the experiments. Differences in the numbers of monomers and chains, the degree of crystallinity and molecular orientation lead to discrepancies in the Young's modulus and Poisson's ratio between simulations and experiments. 1. Introduction Molecular dynamics (MD) can predict material properties based on first principles, mainly using the atomistic forces between molecules. This approach could help Similarity