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

We review progress in the development and application of molecular simulation
methodology to predict the thermodynamic properties of aqueous electrolytes, focussing on …

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 …

Despite considerable efforts over more than two decades, our knowledge of the interactions
in electrolyte solutions is not yet satisfactory. Not even one of the most simple and important …

Direct coexistence molecular dynamics simulations of NaCl solutions and Lennard-Jones
binary mixtures were performed to explore the origin of reported discrepancies between …

The solubility of a crystalline substance in the solution can be estimated from its absolute
solid free energy and excess solvation free energy. Here, we present a numerical method …

Most classical nonpolarizable ion potential models underestimate the solubility values of
NaCl and KCl in water significantly. We determine Lennard-Jones parameters of Na+, K+ …

Ion incorporation or removal from a solid at the interface with solution is a fundamental part
of crystal growth. Despite this, there have been few quantitative determinations of the …

A new computational model for sodium chloride, the NaCl/ϵ, is proposed. The force field
employed for the description of the NaCl is based on a set of radial particle–particle pair …

Saturated concentration of rock salt in water is determined by a simulation of brine in contact
with a crystal in the slab geometry. The NaCl crystals are rotated to expose facets with …