Towards first-principles modelling of the mechanical properties of oriented poly(ethylene terephthalate)

摘要

This paper presents a procedure for simulating the anisotropic small-strain mechanical properties of oriented amorphous poly(ethylene terephthalate) (PET) starting from an atomistic level. A technique for producing oriented amorphous simulation cells of glassy PET has been developed and closely examined against related structural and property measurement data. The simulated elastic constants of these cells, derived by energy minimisation and molecular dynamics strain fluctuation methods, show encouraging agreement with experimental data.