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Impact of Monovalent Counter-ions on the Conformation of Flexible Polyelectrolytes Having Different Molecular Architectures

Published online by Cambridge University Press:  11 February 2016

Alexandros Chremos  and
Jack F. Douglas
Alexandros Chremos
Affiliation:
Materials Science and Engineering Division, National Institute of Standards and Technology, Gaithersburg, MD, 20899, U.S.A.
Jack F. Douglas*
Affiliation:
Materials Science and Engineering Division, National Institute of Standards and Technology, Gaithersburg, MD, 20899, U.S.A.
*
*(Email: [email protected])
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Abstract

We explore the impact 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 near the polyelectrolytes with variable mass influence the average molecular shape. We also characterize the interfacially “bound” counter-ions by calculating the time-averaged number of interfacial counter-ions, as well as the degree to which the polyelectrolytes wrap around the counter-ions by calculating the number of contacts between the counter-ions and the polyelectrolyte.

Keywords

polymerliquidself-assembly
Type
Articles
Information
MRS Advances , Volume 1 , Issue 25: Theory, Characterization, and Modeling , 2016 , pp. 1841 - 1846
Copyright
Copyright © Materials Research Society 2016 

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