de Lucas, MarcosBlázquez Fernández, SamuelTroncoso, JacoboVega De Las Heras, CarlosGámez Márquez, Francisco De Asis2024-10-282024-10-282024-09-09de Lucas M, Blazquez S, Troncoso J, Vega C, Gámez F. Dressing a Nonpolarizable Force Field for OH- in TIP4P/2005 Aqueous Solutions with Corrected Hirshfeld Charges. J Phys Chem Lett. 2024 Sep 19;15(37):9411-9418. doi: 10.1021/acs.jpclett.4c02261. Epub 2024 Sep 9. PMID: 39248393; PMCID: PMC11417996.10.1021/acs.jpclett.4c02261https://hdl.handle.net/20.500.14352/109625We present a rigid model for the OH- ion parametrized for binary mixtures with TIP4P/2005-type water molecules. Li+, Na+ and K+ were selected as counterions, hence mimicking the important and widely used solutions of soluble alkaline hydroxides. The optimized atomic charge distributions were obtained by scaling in a factor of 0.85 those derived from the atomic dipole corrected Hirshfeld approach. The agreement between experimental and Molecular Dynamics simulation results is remarkable for a set of properties, namely, the dependence of the density of the solutions on the hydroxide concentration and on temperature, the structure (i.e., positions of the atom-to-atom radial distribution functions and coordination numbers), the viscosity coefficients, the surface tension, or the freezing point depression. The proposed optimized potential parameters for OH- thus enlarge the set of models comprised within the Madrid-2019 force field and widen the potential applicability of the TIP4P/2005 water model in basic environments.engAttribution-NonCommercial-NoDerivatives 4.0 Internationalhttp://creativecommons.org/licenses/by-nc-nd/4.0/journal articlehttps://doi.org/10.1021/acs.jpclett.4c02261https://pubs.acs.org/doi/10.1021/acs.jpclett.4c02261open access544CienciasFísica (Química)23 Química2307 Química Física