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Influence of Polymer and Ion Solvation on Conformational Properties of Flexible Polyelectrolytes



Alexandros Chremos, Jack F. Douglas


The study of the coupling between the conformational properties of a polyelectrolyte chain and the distribution of counter-ions surrounding the chain is important in developing predictive theories for more complex polymer materials such as polyelectrolyte gels. We investigate the influence of solvent affinity to counter-ions and the polyelectrolyte backbone on the conformational properties of highly charged flexible polymer chains using molecular dynamics simulations that include both ions and an explicit solvent. We find that the solvationthe polyelectrolyte backbone can be achieved by either increasing the solvent affinity for the polyelectrolyte segments or by increasing the solvent affinity for the counter-ions. However, these two mechanisms influence the conformational properties of the polyelectrolyte chain in rather different ways, suggesting the inadequacy of polyelectrolyte solution models that treat the solvent as a continuum medium.


polyelectrolytes, polymers


Chremos, A. and Douglas, J. (2018), Influence of Polymer and Ion Solvation on Conformational Properties of Flexible Polyelectrolytes, Gels-, [online],, (Accessed April 18, 2024)
Created March 1, 2018, Updated October 12, 2021