Journal of Physical Chemistry B, Vol.104, No.10, 2197-2200, 2000
First-principles study of bond rupture of entangled polymer chains
The entanglement of neighboring chains is a common topological defect found in polymers. The limiting stress and mechanism of rupture of two entangled polyethylene chains, subjected to external loading, has been investigated using first-principles molecular dynamics calculations. Our results show that intermolecular entanglement significantly weakens each polymer strand. Interchain bond-bond or atom-bond friction is the major driving force in the rupture process.
Keywords:MOLECULAR-DYNAMICS;KNOTS;DNA;REPTATION;TOPOLOGY;SPECTROSCOPY;SIMULATIONS;MECHANICS;BEHAVIOR;STRENGTH