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Main Title: Dielectric constant and density of aqueous alkali halide solutions by molecular dynamics: A force field assessment
Author(s): Saric, Denis
Kohns, Maximillian
Vrabec, Jadran
Type: Article
Language Code: en
Abstract: The concentration dependence of the dielectric constant and the density of 11 aqueous alkali halide solutions (LiCl, NaCl, KCl, RbCl, CsCl, LiI, NaI, KI, CsI, KF, and CsF) is investigated by molecular simulation. Predictions using eight non-polarizable ion force fields combined with the TIP4P/ε water model are compared to experimental data. The influence of the water model and the temperature on the results for the NaCl brine are also addressed. The TIP4P/ε water model improves the accuracy of dielectric constant predictions compared to the SPC/E water model. The solution density is predicted well by most ion models. Almost all ion force fields qualitatively capture the decline of the dielectric constant with the increase of concentration for all solutions and with the increase of temperature for NaCl brine. However, the sampled dielectric constant is mostly in poor quantitative agreement with experimental data. These results are related to the microscopic solution structure, ion pairing, and ultimately the force field parameters. Ion force fields with excessive contact ion pairing and precipitation below the experimental solubility limit generally yield higher dielectric constant values. An adequate reproduction of the experimental solubility limit should therefore be a prerequisite for further investigations of the dielectric constant of aqueous electrolyte solutions by molecular simulation.
Issue Date: 22-Apr-2020
Date Available: 27-Apr-2020
DDC Class: 541 Physikalische Chemie
Subject(s): molecular dynamics
molecular simulation
dielectric properties
water model
Journal Title: Journal of Chemical Physics
Publisher: American Institute of Physics (AIP)
Publisher Place: Melville, NY
Volume: 152
Issue: 16
Article Number: 164502
Publisher DOI: 10.1063/1.5144991
EISSN: 1089-7690
ISSN: 0021-9606
Notes: This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in J. Chem. Phys. 152, 164502 (2020) and may be found at
Appears in Collections:FG Thermodynamik und Thermische Verfahrenstechnik » Publications

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2 10.14279/depositonce-9910.2 2020-04-27 12:15:39.723 Published version
1 10.14279/depositonce-9910 2020-04-27 12:14:33.0
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