DOI: 10.1063/1.470698. The nature of flexible linear polyelectrolytes in salt free solution: A molecular dynamics study

The nature of flexible linear polyelectrolytes in salt free solution: A molecular dynamics study

10.1063/1.470698

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We present results of molecular dynamics simulations of linear polyelectrolytes in solution. The fundamental model for polyelectrolytes in solution is studied. Specifically, simulations are performed for multichain systems of a flexible chain model of charged polymers. The full Coulomb interactions of the monomers and counterions are treated explicitly. Experimental measurements of the osmotic pressure and the structure factor are reproduced. The simulations reveal a new picture of the chain structure based on calculations of the structure factor, persistence length, end-to-end distance, etc. We present a detailed discussion of the chain structure and a comparison with present theories. In contrast to the predicted dilute limit of rodlike chains, we find that the chains have significant bending at very low densities. Furthermore, the chains contract significantly before they overlap. We also show that counterion condensation dramatically alters the chain structure.

Bibliography

Stevens, M. J., & Kremer, K. (1995). The nature of flexible linear polyelectrolytes in salt free solution: A molecular dynamics study. The Journal of Chemical Physics, 103(4), 1669â1690.

Authors 2

Mark J. Stevens (first)
Kurt Kremer (additional)

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:10 a.m.)
Deposited	1 year, 6 months ago (Feb. 6, 2024, 3:50 p.m.)
Indexed	3 weeks, 3 days ago (Aug. 2, 2025, 1:04 a.m.)
Issued	30 years, 1 month ago (July 22, 1995)
Published	30 years, 1 month ago (July 22, 1995)
Published Print	30 years, 1 month ago (July 22, 1995)

Funders 0

None

BibTeX

@article{Stevens_1995, title={The nature of flexible linear polyelectrolytes in salt free solution: A molecular dynamics study}, volume={103}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.470698}, DOI={10.1063/1.470698}, number={4}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Stevens, Mark J. and Kremer, Kurt}, year={1995}, month=jul, pages={1669–1690} }

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