DOI: 10.1063/1.449898. A grand canonical Monte Carlo simulation study of polyelectrolyte solutions

A grand canonical Monte Carlo simulation study of polyelectrolyte solutions

10.1063/1.449898

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We present the results of grand canonical Monte Carlo simulations on a model of ‘‘rod-like’’ polyelectrolyte solutions. The model is approximate, but well studied by a variety of techniques. The parameters in the model are chosen to mimic DNA and polystyrenesulfonate solutions. We find that the Poisson–Boltzmann equation retains its semiquantitative utility in this model if 1:1 electrolyte is present, and that integral equation theories are measurably even more accurate. By comparison with experimental results, we argue that there are limitations in the present model. Finally, a simulation of polyions surrounded by divalent mobile ions provides additional evidence for charge inversion under certain thermodynamic conditions. This feature is not predicted by the Poisson–Boltzmann equation.

Bibliography

Vlachy, V., & Haymet, A. D. J. (1986). A grand canonical Monte Carlo simulation study of polyelectrolyte solutions. The Journal of Chemical Physics, 84(10), 5874â5880.

Authors 2

V. Vlachy (first)
A. D. J. Haymet (additional)

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Dates

Type	When
Created	23 years ago (July 26, 2002, 9:08 a.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 11:50 p.m.)
Indexed	1 year, 1 month ago (June 27, 2024, 3:54 a.m.)
Issued	39 years, 3 months ago (May 15, 1986)
Published	39 years, 3 months ago (May 15, 1986)
Published Print	39 years, 3 months ago (May 15, 1986)

Funders 0

None

BibTeX

@article{Vlachy_1986, title={A grand canonical Monte Carlo simulation study of polyelectrolyte solutions}, volume={84}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.449898}, DOI={10.1063/1.449898}, number={10}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Vlachy, V. and Haymet, A. D. J.}, year={1986}, month=may, pages={5874–5880} }

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