DOI: 10.1063/1.463903. Molecular-dynamics computer simulation of an aqueous NaCl solution: Structure

Molecular-dynamics computer simulation of an aqueous NaCl solution: Structure

10.1063/1.463903

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A classical molecular-dynamics simulation of a 1.791 molal aqueous NaCl solution is performed using a flexible/polarizable five-site water model. Through an investigation of the ion-water pair-correlation functions and the relative orientation of the waters of hydration, we are able to study the solvation structure in this moderately concentrated salt solution. Under perturbations from the solvated ions, there appears a considerable reorganization of the water molecules. Some of the original intermolecular hydrogen bonding structure is broken down, as bonding with the neighboring cations and anions takes place. Also considered in this paper are the energetics of hydration, and the effect of ionic perturbations on properties such as the water intramolecular structure and vibrations, and the solution phase dielectric constant. An important conclusion from this work is that, in the NaCl solution studied here, perturbations on the water structure by the ions affect mainly intermolecular orientational properties. Although they may be large, these orientational effects are not sensitively detected by many experimental techniques, such as x-ray diffraction or vibrational spectroscopy.

Bibliography

Zhu, S.-B., & Robinson, G. W. (1992). Molecular-dynamics computer simulation of an aqueous NaCl solution: Structure. The Journal of Chemical Physics, 97(6), 4336â4348.

Authors 2

Sheng-Bai Zhu (first)
G. Wilse Robinson (additional)

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Dates

Type	When
Created	23 years ago (July 26, 2002, 8:22 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 9:55 a.m.)
Indexed	2 weeks, 3 days ago (Aug. 7, 2025, 5:05 p.m.)
Issued	32 years, 11 months ago (Sept. 15, 1992)
Published	32 years, 11 months ago (Sept. 15, 1992)
Published Print	32 years, 11 months ago (Sept. 15, 1992)

Funders 0

None

BibTeX

@article{Zhu_1992, title={Molecular-dynamics computer simulation of an aqueous NaCl solution: Structure}, volume={97}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.463903}, DOI={10.1063/1.463903}, number={6}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Zhu, Sheng-Bai and Robinson, G. Wilse}, year={1992}, month=sep, pages={4336–4348} }

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