Estimating the solubility of 1:1 electrolyte aqueous solutions: the chemical potential difference rule

Benavides, Ana Laura; Portillo, M.A.; Abascal, J. L. F.; Vega, Carlos

doi:10.1080/00268976.2017.1288939

Cited by 22 publications

(20 citation statements)

References 71 publications

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“…dotted lines indicate the experimental values. 33 The corresponding numerical data are given in 93 The number of contact ion pairs (CIP) is defined as…”

Section: Resultsmentioning

confidence: 99%

Lennard-Jones Parameters Determined to Reproduce the Solubility of NaCl and KCl in SPC/E, TIP3P, and TIP4P/2005 Water

Yagasaki

Matsumoto

Tanaka

2020

J. Chem. Theory Comput.

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Most classical non-polarizable ion potential models underestimate the solubility values of NaCl and KCl in water significantly. We determine Lennard-Jones (LJ) parameters of Na + , K + , and Clthat 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.

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“…dotted lines indicate the experimental values. 33 The corresponding numerical data are given in 93 The number of contact ion pairs (CIP) is defined as…”

Section: Resultsmentioning

confidence: 99%

Lennard-Jones Parameters Determined to Reproduce the Solubility of NaCl and KCl in SPC/E, TIP3P, and TIP4P/2005 Water

Yagasaki

Matsumoto

Tanaka

2020

J. Chem. Theory Comput.

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“…[20][21][22][23][24][25][26][27][28][29][30][31][32][33][34][35][36][37] Following the increased use of TIP4P/2005 and demand of ion parameters specifically optimized for TIP4P/2005, the Vega group started working on obtaining parameters for NaCl in terms of solubility. 41,42 The final parameters are presented in the study of Benavides et al 43 Recently, additional ion parameters were published, 44 for Li + , Na + , K + , Mg 2+ , Ca 2+ , Cl − , and SO 2− 4 . However, their performance considering hydration free energies relies on a scaling parameter in order to account for the reduced charges, as will be shown in Sec.…”

Section: Introductionmentioning

confidence: 99%

“…The JC and Mamatkulov ions have gained popularity in MD studies, and many properties have also been investigated for these ions. 25,41,42,56 Trivalent and quadrivalent cations were parameterized by Liu and Patey, 30 who fitted ion parameters to experimental ΔG solv and rIO values. However, for these highly charged ions, it was found that the standard 12-6 LJ potential could not simultaneously reproduce both properties accurately.…”

Section: Introductionmentioning

confidence: 99%

On the transferability of ion parameters to the TIP4P/2005 water model using molecular dynamics simulations

Döpke

Moultos

Hartkamp

2020

The Journal of Chemical Physics

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“…For a more comprehensive discussion of common parametrization strategies employed for molecular modeling of aqueous electrolyte solutions, see the review of Nezbeda et al 45 In general, however, these strategies yield unsatisfactory predictions for solution properties, such as density, 46 water self-diffusion coefficient, 47 or salt activity. 48,49 In fact, the underprediction of the solubility limit of alkali halide salts, 45,[50][51][52][53][54] resulting in excessive ion pairing [55][56][57] and/or premature crystallization, [58][59][60] is a wellknown problem of non-polarizable ion force fields. The cause may lie in unbalanced force field parameters.…”

Section: Introductionmentioning

confidence: 99%

Dielectric constant and density of aqueous alkali halide solutions by molecular dynamics: A force field assessment

Šarić

Kohns

Vrabec

2020

The Journal of Chemical Physics

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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.

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Estimating the solubility of 1:1 electrolyte aqueous solutions: the chemical potential difference rule

Cited by 22 publications

References 71 publications

Lennard-Jones Parameters Determined to Reproduce the Solubility of NaCl and KCl in SPC/E, TIP3P, and TIP4P/2005 Water

Lennard-Jones Parameters Determined to Reproduce the Solubility of NaCl and KCl in SPC/E, TIP3P, and TIP4P/2005 Water

On the transferability of ion parameters to the TIP4P/2005 water model using molecular dynamics simulations

Dielectric constant and density of aqueous alkali halide solutions by molecular dynamics: A force field assessment

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