Dressing a nonpolarizableforce field for OH− in TIP4P/2005 aqueous solutions with corrected hirshfeld charge
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 obtaine...
| Autores: | , , , , |
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| Tipo de recurso: | artículo |
| Fecha de publicación: | 2024 |
| País: | España |
| Institución: | Universidad Complutense de Madrid (UCM) |
| Repositorio: | Docta Complutense |
| Idioma: | inglés |
| OAI Identifier: | oai:docta.ucm.es:20.500.14352/109625 |
| Acceso en línea: | https://hdl.handle.net/20.500.14352/109625 |
| Access Level: | acceso abierto |
| Palabra clave: | 544 Ciencias Física (Química) 23 Química 2307 Química Física |
| Sumario: | 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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