mz1c00453_si_001.pdf (15.53 MB)
Tunable Knot Segregation in Copolyelectrolyte Rings Carrying a Neutral Segment
journal contributionposted on 2021-10-19, 12:05 authored by Andrea Tagliabue, Cristian Micheletti, Massimo Mella
We use Langevin dynamics simulations to study the knotting properties of copolyelectrolyte rings carrying neutral segments. We show that by solely tuning the relative length of the neutral and charged blocks, one can achieve different combinations of knot contour position and size. Strikingly, the latter is shown to vary nonmonotonically with the length of the neutral segment; at the same time, the knot switches from being pinned at the block’s edge to becoming trapped inside it. Model calculations relate both effects to the competition between two adversarial mechanisms: the energy gain of localizing one or more of the knot’s essential crossings on the neutral segment and the entropic cost of such localization. Tuning the length of the neutral segment sets the balance between the two mechanisms and hence the number of localized essential crossings, which in turn modulates the knot’s size. This general principle ought to be useful in more complex systems, such as multiblock copolyelectrolytes, to achieve a more granular control of topological constraints.
model calculations relategeneral principle oughtcopolyelectrolyte rings carryingbecoming trapped insidetunable knot segregationknot contour positiontwo adversarial mechanismslocalized essential crossingsachieve different combinationsneutral segment setstwo mechanismsessential crossingsneutral segmentknot ’knot switchesvary nonmonotonicallyturn modulatestopological constraintsmultiblock copolyelectrolytesknotting propertiesgranular controlentropic costenergy gaincomplex systemscharged blocksblock ’