NDLI: Ionic strength effect in polyelectrolyte dilute solutions within the Debye–Hückel approximation: Monte Carlo and Brownian dynamics simulations

Content Provider	Springer Nature Link
Author	Hernández Cifre, José G. Torre, José García
Copyright Year	2014
Abstract	Two chain models, a Gaussian chain and a touching-beads (wormlike) chain, are used to represent a flexible polyelectrolyte (sodium polystyrene sulfonate) and a semiflexible polyelectrolyte (sodium alginate), respectively. Monte Carlo and Brownian dynamics simulations of those models were carried out to obtain the ionic strength dependence of some conformational and hydrodynamic properties expressed in form of equivalent radii. Electrostatic interactions were taken into account by the Debye–Hückel potential, thus counterions are not considered explicitly. In the case of the sodium polystyrene sulfonate model, a linear dependence of the equivalent radii with the ionic strength is found for a region of intermediate to low enough ionic strength values, whereas for high values of the ionic strength the equivalent radii reach a plateau with a value equal to that of the uncharged chain. Thus, an extrapolation to infinite ionic strength of the linear region would not report the actual property value of the uncharged chain. In the case of the sodium alginate model such a linear dependence is not so clearly appreciated. Our simulation results show a good agreement with several experimental data which support the validity of the Debye–Hückel approximation to model different types of polyelectrolyte solutions in a simple way.
Starting Page	2269
Ending Page	2285
Page Count	17
File Format	PDF
ISSN	01700839
Journal	Polymer Bulletin
Volume Number	71
Issue Number	9
e-ISSN	14362449
Language	English
Publisher	Springer Berlin Heidelberg
Publisher Date	2014-05-28
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Equivalent radius Ionic strength Polyelectrolyte Bead–spring model Simulation Polymer Sciences Soft and Granular Matter, Complex Fluids and Microfluidics Characterization and Evaluation of Materials Physical Chemistry
Content Type	Text
Resource Type	Article
Subject	Chemistry Materials Chemistry Condensed Matter Physics Polymers and Plastics

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