start-ver=1.4
cd-journal=joma
no-vol=16
cd-vols=
no-issue=14
article-no=
start-page=2460
end-page=2473
dt-received=
dt-revised=
dt-accepted=
dt-pub-year=2020
dt-pub=20200424
dt-online=
en-article=
kn-article=
en-subject=
kn-subject=
en-title=
kn-title=Lennard-Jones Parameters Determined to Reproduce the Solubility of NaCl and KCl in SPC/E, TIP3P, and TIP4P/2005 Water
en-subtitle=
kn-subtitle=
en-abstract=
kn-abstract=Most classical nonpolarizable ion potential models underestimate the solubility values of NaCl and KCl in water significantly. We determine Lennard-Jones parameters of Na+, K+, and Cl? that reproduce the solubility as well as the hydration free energy in dilute aqueous solutions for three water potential models, SPC/E, TIP3P, and TIP4P/2005. The ion?oxygen distance in the solution and the cation?anion distance in salt are also considered in the parametrization. In addition to the target properties, the hydration enthalpy, hydration entropy, self-diffusion coefficient, coordination number, lattice energy, enthalpy of solution, density, viscosity, and number of contact ion pairs are calculated for comparison with 17 frequently used or recently developed ion potential models. The overall performance of each ion model is represented by a global score using a scheme that was originally developed for comparison of water potential models. The global score is better for our models than for the other 17 models not only because of the quite good prediction for the solubility but also because of the relatively small deviation from the experimental value for many of the other properties.
en-copyright=
kn-copyright=

en-aut-name=YagasakiTakuma
en-aut-sei=Yagasaki
en-aut-mei=Takuma
kn-aut-name=
kn-aut-sei=
kn-aut-mei=
aut-affil-num=1
ORCID=

en-aut-name=MatsumotoMasakazu
en-aut-sei=Matsumoto
en-aut-mei=Masakazu
kn-aut-name=
kn-aut-sei=
kn-aut-mei=
aut-affil-num=2
ORCID=

en-aut-name=TanakaHideki
en-aut-sei=Tanaka
en-aut-mei=Hideki
kn-aut-name=
kn-aut-sei=
kn-aut-mei=
aut-affil-num=3
ORCID=

affil-num=1
en-affil=Research Institute for Interdisciplinary Science, Okayama University
kn-affil=

affil-num=2
en-affil=Research Institute for Interdisciplinary Science, Okayama University
kn-affil=

affil-num=3
en-affil=Research Institute for Interdisciplinary Science, Okayama University
kn-affil=
END