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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 115, 2017 - Issue 9-12: Special Issue in Honour of Professor Johann Fischer
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Articles

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

A.L. BenavidesDivisión de Ciencias e Ingenierías, Universidad de Guanajuato, Guanajuato, MexicoCorrespondence[email protected]
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,
M.A. PortilloDepartamento de Química Física, Facultad de Ciencias Químicas, Universidad Complutense de Madrid, 28040Madrid, SpainView further author information
,
J.L.F. AbascalDepartamento de Química Física, Facultad de Ciencias Químicas, Universidad Complutense de Madrid, 28040Madrid, SpainView further author information
&
C. VegaDepartamento de Química Física, Facultad de Ciencias Químicas, Universidad Complutense de Madrid, 28040Madrid, SpainCorrespondence[email protected]
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Pages 1301-1308 | Received 01 Nov 2016, Accepted 12 Jan 2017, Published online: 20 Feb 2017

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Alper T. Celebi, Thijs J. H. Vlugt & Othonas A. Moultos. (2021) Thermal conductivity of aqueous solutions of reline, ethaline, and glyceline deep eutectic solvents; a molecular dynamics simulation study. Molecular Physics 119:19-20.
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Cameron J. Shock, Mark J. Stevens, Amalie L. Frischknecht & Issei Nakamura. (2023) Molecular dynamics simulations of the dielectric constants of salt-free and salt-doped polar solvents. The Journal of Chemical Physics 159:13.
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Dominik Schaefer & Maximilian Kohns. (2023) Molecular dynamics study of ion clustering in concentrated electrolyte solutions for the estimation of salt solubilities. Fluid Phase Equilibria 571, pages 113802.
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F. Gámez, L.F. Sedano, S. Blazquez, J. Troncoso & C. Vega. (2023) Building a Hofmeister-like series for the maximum in density temperature of aqueous electrolyte solutions. Journal of Molecular Liquids 377, pages 121433.
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S. Blazquez, M. M. Conde & C. Vega. (2023) Scaled charges for ions: An improvement but not the final word for modeling electrolytes in water. The Journal of Chemical Physics 158:5.
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Jan Dočkal, Martin Lísal & Filip Moučka. (2022) Polarizable force fields for accurate molecular simulations of aqueous solutions of electrolytes, crystalline salts, and solubility: Li+, Na+, K+, Rb+, F−, Cl−, Br−, I−. Journal of Molecular Liquids 362, pages 119659.
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S. Blazquez, M. M. Conde, J. L. F. Abascal & C. Vega. (2022) The Madrid-2019 force field for electrolytes in water using TIP4P/2005 and scaled charges: Extension to the ions F−, Br−, I−, Rb+, and Cs+. The Journal of Chemical Physics 156:4.
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S. Blazquez, I.M. Zeron, M.M. Conde, J.L.F. Abascal & C. Vega. (2020) Scaled charges at work: Salting out and interfacial tension of methane with electrolyte solutions from computer simulations. Fluid Phase Equilibria 513, pages 112548.
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Denis Saric, Maximilian Kohns & Jadran Vrabec. (2020) Dielectric constant and density of aqueous alkali halide solutions by molecular dynamics: A force field assessment. The Journal of Chemical Physics 152:16.
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Takuma Yagasaki, Masakazu Matsumoto & Hideki Tanaka. (2020) Lennard-Jones Parameters Determined to Reproduce the Solubility of NaCl and KCl in SPC/E, TIP3P, and TIP4P/2005 Water. Journal of Chemical Theory and Computation 16:4, pages 2460-2473.
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Max F. Döpke, Othonas A. Moultos & Remco Hartkamp. (2020) On the transferability of ion parameters to the TIP4P/2005 water model using molecular dynamics simulations. The Journal of Chemical Physics 152:2.
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I. M. Zeron, J. L. F. Abascal & C. Vega. (2019) A force field of Li+, Na+, K+, Mg2+, Ca2+, Cl−, and SO42− in aqueous solution based on the TIP4P/2005 water model and scaled charges for the ions. The Journal of Chemical Physics 151:13.
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Shiqi Zhou. (2019) Investigation about validity of the Derjaguin approximation for electrostatic interactions for a sphere-sphere system. Colloid and Polymer Science 297:4, pages 623-631.
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Nils. E. R. Zimmermann, Bart Vorselaars, Jorge R. Espinosa, David Quigley, William R. Smith, Eduardo Sanz, Carlos Vega & Baron Peters. (2018) NaCl nucleation from brine in seeded simulations: Sources of uncertainty in rate estimates. The Journal of Chemical Physics 148:22.
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William R. Smith, Ivo Nezbeda, Jiří Kolafa & Filip Moučka. (2018) Recent progress in the molecular simulation of thermodynamic properties of aqueous electrolyte solutions. Fluid Phase Equilibria 466, pages 19-30.
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A. L. Benavides, M. A. Portillo, V. C. Chamorro, J. R. Espinosa, J. L. F. Abascal & C. Vega. (2017) A potential model for sodium chloride solutions based on the TIP4P/2005 water model. The Journal of Chemical Physics 147:10.
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