Prof. N. R. Kamath Distinguished Institute Lecture
by
*Prof. Michael L. Klein*
Laura H. Carnell Professor of Science and Director of the Institute for
Computational Molecular Science. College of Science and Technology at
Temple University in Philadelphia, US
*Short Bio*
https://en.wikipedia.org/wiki/Michael_L._Klein
on
*Knots in Polymers*
Abstract Many experiments have been carried out to determine the relative strengths
of different knots in fibers and ropes, 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 is of continuing 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 both
experiments and computer simulations. I will review the salient parts of
the history of knots in polymers, including ab initio computational studies
used to investigate the effect of a trefoil knot on the breaking strength
of a polymer strand. New computational studies on various knots in
polyethylene will be reported. These new computational studies have
employed so-called neural network potentials (NNPs) fitted to high level
electronic structure calculations on hydrocarbons with single, double and
triple bonds, radicals, and bulk structures. The new computations confirm
that knots weaken a polymer strand significantly, and like in a macroscopic
knotted rope, usually break under tension at the entrance to a loop in the
knot.