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The mechanical resistance of a polyethylene strand subject to tension and theway its properties are affected by the presence of a knot is studied usingfirst-principles molecular dynamics calculations. The distribution of strainenergy for the knotted chains has a well-defined shape that is very differentfrom the one found in the linear case. The presence of a knot significantlyweakens the chain in which it is tied. Chain rupture invariably occurs justoutside the entrance to the knot, as is the case for a macroscopic rope.Comment: 8 pages, 11 figures, to appear on J. Chem. Phy

journal of chemical physics online/the journal of chemical physics/journal of chemical physics

Polyethylene under tensil load: Strain energy storage and breaking of linear and knotted alkanes probed by first-principles molecular dynamics calculations