open access

https://hdl.handle.net/2115/87223

Overlap Concentration in Salt-Free Polyelectrolyte Solutions

英語

Polymers

2021-11-09

American Chemical Society

Macromolecules

54(21)

10068-10073

For strongly charged polyelectrolytes in salt-free solutions, we use molecular dynamics simulations of a coarse-grained bead-spring model to calculate overlap concentrations c* and chain structure for polymers containing N = 10 to 1600 monomers. Over much of this range, we find that the end-to-end distance R* at c* increases faster than linearly with increasing N, as chains at the overlap concentration approach strongly extended conformations. This trend results in the overlap concentration c* decreasing as a stronger function of N than the classical prediction c* similar to N-2. This stronger dependence can be fit either by a logarithmic correction to scaling or by an apparent scaling c* similar to N-m, with m > 2.

学術雑誌論文

Accepted Manuscript

This document is the Accepted Manuscript version of a Published Work that appeared in final form in Macromolecules, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://pubs.acs.org/articlesonrequest/AOR-N2UXXB9X6GTVGERXEGPP .

0024-9297