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Overlap Concentration in Salt-Free Polyelectrolyte Solutions
| Title: | Overlap Concentration in Salt-Free Polyelectrolyte Solutions |
| Authors: | Bollinger, Jonathan A. Browse this author | | Grest, Gary S. Browse this author | | Stevens, Mark J. Browse this author | | Rubinstein, Michael Browse this author |
| Keywords: | Counterions | | Chemical structure | | Conformation | | Polyelectrolytes | | Polymers |
| Issue Date: | 9-Nov-2021 |
| Publisher: | American Chemical Society |
| Journal Title: | Macromolecules |
| Volume: | 54 |
| Issue: | 21 |
| Start Page: | 10068 |
| End Page: | 10073 |
| Publisher DOI: | 10.1021/acs.macromol.1c01491 |
| Abstract: | 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. |
| Rights: | 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 . |
| Type: | article (author version) |
| URI: | http://hdl.handle.net/2115/87223 |
| Appears in Collections: | 化学反応創成研究拠点：ICReDD (Institute for Chemical Reaction Design and Discovery : ICReDD) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)
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Submitter: Michael Rubinstein
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