RT Journal Article
T1 The Madrid-2019 force field for electrolytes in water using TIP4P/2005 and scaled charges: Extension to the ions F−, Br−, I−, Rb+, and Cs+
A1 Blázquez Fernández, Samuel
A1 Martín Conde, María
A1 Fernández Abascal, José Luis
A1 Vega De Las Heras, Carlos
AB In this work, an extension of the Madrid-2019 force field is presented. We have added the cations Rb+ and Cs+ and the anions F−, Br−, and I−. These ions were the remaining alkaline and halogen ions, not previously considered in the Madrid-2019 force field. The force field, denoted as Madrid-2019-Extended, does not include polarizability and uses the TIP4P/2005 model of water and scaled charges for the ions. A charge of ±0.85e is assigned to monovalent ions. The force field developed provides an accurate description of aqueous solution densities over a wide range of concentrations up to the solubility limit of each salt studied. Good predictions of viscosity and diffusion coefficients are obtained for concentrations below 2 m. Structural properties obtained with this force field are also in reasonable agreement with the experiment. The number of contact ion pairs has been controlled to be low so as to avoid precipitation of the system at concentrations close to the experimental solubility limit. A comprehensive comparison of the performance for aqueous solutions of alkaline halides of force fields of electrolytes using scaled and integer charges is now possible. This comparison will help in the future to learn about the benefits and limitations of the use of scaled charges to describe electrolyte solutions.
PB American Institute of Physics
SN 0021-9606
YR 2022
FD 2022
LK https://hdl.handle.net/20.500.14352/92856
UL https://hdl.handle.net/20.500.14352/92856
LA eng
NO Blazquez, S.; Conde, M. M.; Abascal, J. L. F.; Vega, C. The Madrid-2019 force field for electrolytes in water using TIP4P/2005 and scaled charges: Extension to the ions F−, Br−, I−, Rb+, and Cs+. J. Chem. Phys. 2022, 156, 044505 DOI:10.1063/5.0077716.
NO Ministerio de Ciencia e Innovación (España)
DS Docta Complutense
RD 7 oct 2024