DOI: 10.1063/1.445902. Corrections to the HNC equation for associating electrolytes

Corrections to the HNC equation for associating electrolytes

10.1063/1.445902

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The accuracy of the HNC approximation and modifications based on a simple approximation for the sum of bridge graphs has been studied for a charged soft sphere model for dilute aqueous 2-2 electrolytes. The accuracy is judged based on extensive Monte Carlo (MC) simulation for three representative concentrations: 0.005, 0.0625, and 0.2 M. The MC simulations find monotonically increasing like-charge correlation functions in agreement with the modified HNC results but in contrast with the HNC prediction of a local maximum at low concentration. Nevertheless, HNC provides the best overall quantitative match with MC except at very low concentration; at 5 mM the modifications are a significant improvement. For unlike charge correlations, there is good agreement among all methods; at the ionic contact peak, however, HNC underestimates the peak height and the modifications provide improved accuracy.

Bibliography

Bacquet, R., & Rossky, P. J. (1983). Corrections to the HNC equation for associating electrolytes. The Journal of Chemical Physics, 79(3), 1419â1426.

Authors 2

Russell Bacquet (first)
Peter J. Rossky (additional)

References 30 Referenced 49

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Dates

Type	When
Created	22 years, 6 months ago (Feb. 28, 2003, 12:03 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 8:15 p.m.)
Indexed	1 year, 6 months ago (Feb. 10, 2024, 10 p.m.)
Issued	42 years ago (Aug. 1, 1983)
Published	42 years ago (Aug. 1, 1983)
Published Print	42 years ago (Aug. 1, 1983)

Funders 0

None

BibTeX

@article{Bacquet_1983, title={Corrections to the HNC equation for associating electrolytes}, volume={79}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.445902}, DOI={10.1063/1.445902}, number={3}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Bacquet, Russell and Rossky, Peter J.}, year={1983}, month=aug, pages={1419–1426} }

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