Quantum mechanical approach to ductile fracture of extended and coupled polymer chains under tension

Abstract

A pair of perfectly extended chains is considered where the intermolecular interaction is assumed to be based on hydrogen–hydrogen interactions between the single chains. Deformation causes the distance between neighboring protons to contract. When protons are close, the interaction energy is split into the ground and excited states. Transition from the ground to the excited state interrupts interchain interactions and leads to fracture initiation.

Keywords:

• fracture
• polymer
• hydrogen molecule ion