Chremos, A.
and Douglas, J.
(2016),
Impact of Monovalent Counter-ions on the Conformation of Flexible Polyelectrolytes Having Different Molecular Architectures, MRS Advances, Boston, MA, US, [online], https://doi.org/10.1557/adv.2016.122, https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=919701
(Accessed March 13, 2025)
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Impact of Monovalent Counter-ions on the Conformation of Flexible Polyelectrolytes Having Different Molecular Architectures
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Abstract
We explore the condensation of monovalent counter-ions on the molecular conformation of highly charged flexible polyelectrolytes for a range of molecular topologies (linear chains, stars, and unknotted and trefoil rings) by molecular dynamics simulations that include an explicit solvent having short range interaction with the polyelectrolyte. In particular, we investigate how the counter-ions on the polyelectrolytes influence the average molecular shape and with molecular mass variation. We also probe the interfacially bounded ("condensed") layer by calculating the average number of interfacial counter-ions, as well as the degree of coiling of the polyelectrolytes around counter-ions.Proceedings Title
MRS Advances
Conference Dates
November 29-December 4, 2015
Conference Location
Boston, MA, US
Conference Title
2015 MRS Fall Meeting & Exhibit
Pub Type
Conferences
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Keywords
polyelectrolytes, solution, simulation, molecular dynamics, molecular architecture, counter-ions
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Created February 10, 2016, Updated April 18, 2022