Single chain properties of polyelectrolytes in poor solvent
Using molecular dynamics simulations we study the behavior of a dilute solution of strongly charged polyelectrolytes in poor solvents, where we take counterions explicitly into account. We focus on the chain conformational properties under conditions where chain-chain interactions can be neglected,...
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Zusammenfassung: | Using molecular dynamics simulations we study the behavior of a dilute
solution of strongly charged polyelectrolytes in poor solvents, where we take
counterions explicitly into account. We focus on the chain conformational
properties under conditions where chain-chain interactions can be neglected,
but the counterion concentration remains finite. We investigate the
conformations with regard to the parameters chain length, Coulomb interaction
strength, and solvent quality, and explore in which regime the competition
between short range hydrophobic interactions and long range Coulomb
interactions leads to pearl-necklace like structures. We observe that large
number and size fluctuations in the pearls and strings lead to only small
direct signatures in experimental observables like the single chain form
factor. Furthermore we do not observe the predicted first order collapse of the
necklace into a globular structure when counterion condensation sets in. We
will also show that the pearl-necklace regime is rather small for strongly
charged polyelectrolytes at finite densities. Even small changes in the charge
fraction of the chain can have a large impact on the conformation due to the
delicate interplay between counterion distribution and chain conformation. |
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DOI: | 10.48550/arxiv.cond-mat/0306164 |