Influence of a knot on the strength of a polymer strand

• Published in: Nature (London) Vol. 399; no. 6731; pp. 46 - 48
• Main Authors: Klein, Michael L, Saitta, A. Marco, Soper, Paul D, Wasserman, E
• Format: Journal Article
• Language: English
• Published: London Nature Publishing 06-05-1999; Nature Publishing Group
• Subjects: Alkanes - chemistry; Applied sciences; Carbon - chemistry; Chemistry; Computer Simulation; Exact sciences and technology; Miscellaneous; Models, Chemical; Molecular Structure; Organic polymers; Physicochemistry of polymers; Polymers; Polymers - chemistry; Properties and characterization; Structure-Activity Relationship; Temperature; Topology; Polyethylene; Simulation; Strain energy; Ab initio method; Model compound; Energy distribution; Alkane; Molecular dynamics method; Theoretical study; Chain rupture; Knot
• ISSN: 0028-0836; 1476-4687
• DOI: 10.1038/19935

Many experiments have been done to determine the relative strengths of different knots, and these show that the break in a knotted rope almost invariably occurs at the point just outside the 'entrance' to the knot. The influence of knots on the properties of polymers has become of great interest, in part because of their effect on mechanical properties. Knot theory, applied to the topology of macromolecules indicates that the simple trefoil or 'overhand' knot is likely to be present in any long polymer strand. Fragments of DNA have been observed to contain such knots in experiments, and computer simulations. Here we use ab initio computational methods to investigate the effect of a trefoil knot on the breaking strength of a polymer strand. We find that the knot weakens the strand significantly, and that, like a knotted rope, it breaks under tension at the entrance to the knot.