Although aqueous electrolytes are among the most important solutions, the molecular
simulation of their intertwined properties of chemical potentials, solubility and activity …

This article reviews recent molecular simulation studies of “collective” properties of aqueous
electrolyte solutions, specifically free energies and activity coefficients, solubilities …

In this work, a force field for several ions in water is proposed. In particular, we consider the
cations Li+, Na+, K+, Mg 2+, and Ca 2+ and the anions Cl− and SO 4 2−⁠. These ions were …

In this work, we discuss the use of scaled charges when developing force fields for NaCl in
water. We shall develop force fields for Na+ and Cl− using the following values for the …

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 …

Nucleation and crystal growth are important in material synthesis, climate modeling,
biomineralization, and pharmaceutical formulation. Despite tremendous efforts, the …

The solubility of NaCl in water is evaluated by using three force field models: Joung–
Cheatham for NaCl dissolved in two different water models (SPC/E and TIP4P/2005) and …

The mean ionic activity coefficients of aqueous NaCl solutions of varying concentrations at
298.15 K and 1 bar have been obtained from molecular dynamics simulations by gradually …

In this paper, the solubility of NaCl in water is evaluated by using computer simulations for
three different force fields. The condition of chemical equilibrium (ie, equal chemical …

In this work, we use large-scale molecular dynamics simulations coupled to free energy
calculations to identify for the first time a limit of stability (spinodal) and a change in the …