Work

Dressing a Nonpolarizable Force Field for OH– in TIP4P/2005 Aqueous Solutions with Corrected Hirshfeld Charges

Year: 2024

Type: article

Abstract: High Resolution Image Download MS PowerPoint Slide 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.

Source: The Journal of Physical Chemistry Letters

DOI: 10.1021/acs.jpclett.4c02261

Authors: Marcos de Lucas, Samuel Blazquez, Jacobo Troncoso, Carlos Vega, Francisco Gámez

Institutions: Universidad Complutense de Madrid, Universidade de Vigo

Language: English

Topic: Advanced Physical and Chemical Molecular Interactions

Subfield: Physical and Theoretical Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $4,500

Funder: Ministerio de Ciencia, Innovación y Universidades