%0 Journal Article
%A de Lucas, Marcos
%A Blázquez Fernández, Samuel
%A Troncoso, Jacobo
%A Vega De Las Heras, Carlos
%A Gámez Márquez, Francisco De Asis
%T Dressing a nonpolarizableforce field for OH− in TIP4P/2005  aqueous solutions with corrected hirshfeld charge
%D 2024
%U https://hdl.handle.net/20.500.14352/109625
%X We 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.
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