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

ABSTRACT: 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

SUBMITTER: de Lucas M 

PROVIDER: S-EPMC11417996 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature