As water needs and shortages increase, so has focus on freeze desalination as a potential
solution to lower cost and more efficient desalination systems. At the molecular level, freeze …

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

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 …

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

In typical aqueous systems, including naturally occurring sweet and salt water and tap water,
multiple ion species are co-solvated. At the water–air interface, these ions are known to …

In this work, we computed electrical conductivities under ambient conditions of aqueous
NaCl and KCl solutions by using the Einstein–Helfand equation. Common force fields …

Salt aqueous solutions are relevant in many fields, ranging from biological systems to
seawater. Thus, the availability of a force-field that is able to reproduce the thermodynamic …

The importance of nitrate and ammonium salts both in the environment and in biological
processes cannot be questioned. In this work, using the TIP4P/2005 water model, aqueous …

A crucial aspect in the simulation of electrochemical interfaces consists in treating the
distribution of electronic charge of electrode materials that are put in contact with an …

Microscopic description of solid Pb-O formation and dissolution in liquid lead coolant is
important for the modelling of fast neutron reactors. For this purpose, in this work we develop …