Effect of Counterion Size on Knotted Polyelectrolyte Conformations
Andrea Tagliabue,
Cristian Micheletti,
Massimo Mella
Abstract:Using Langevin dynamics simulations and a coarse-grained
primitive
model of electrolytes, we show that the behavior of knotted circular
strong polyelectrolytes (PEs) in diluted aqueous solution is largely
affected by the diameter of the counterions (CIs), σCI. Indeed, we observe that both gyration radius and knot length vary
nonmonotonically with σCI, with both small and bulky
CIs favoring knot localization, while medium-sized ones promote delocalized
knots. We also show that the conformational change from del… Show more
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