We assessed the relative merits of two approaches for including polarization effects in classical force fields for the sulfate anion. One of the approaches is the explicit shell model for atomic polarization and the other is an implicit dielectric continuum representation of the electronic polarization, wherein the polarizability density is spatially uniform. Both the solvation and ion associat...

Urea is an effective solubilizer for dyes with low aqueous solubility. To establish, at a molecular level, the reason behind action of urea as solubilizer, we employ rigorous statistical thermodynamics approach based on Kirkwood-Buff theory solutions. We show that (i) contrary to classical hypothesis “water structure breaking”, effect dye hydration makes minor contribution solubilization; (ii) ...

A united atom nonpolarizable force field for the simulation of mixtures of acetone and water is described. The force field is designed to reproduce the thermodynamics and aggregation behavior of acetone–water mixtures over the full composition range at 300 K and 1 atm using the enhanced simple point charge water model. The Kirkwood–Buff theory of solutions is used to relate molecular distributi...

We have proposed an improved method for calculating surface tension of liquid-vapour interface based on the thermodynamic route. This method combines the central difference scheme used in the test-area method and the Bennett weighting factor. This improved method shows faster convergence than the test area method as the weighting factor reduces the asymmetric bias of two perturbations. In addit...

The anion-cation interactions are optimized against the experimentally determined solution activity derivative at 2.5 m. This property directly depends on ion-ion interactions, thus making it an excellent target for parameterization. We opt for this indirect approach because directly parameterizing anion-cation interactions from quantum mechanical calculations is not feasible, as described belo...

The anion-cation interactions are optimized against the experimentally determined solution activity derivative at 2.5 m. This property directly depends on ion-ion interactions, thus making it an excellent target for parameterization. We opt for this indirect approach because directly parameterizing anion-cation interactions from quantum mechanical calculations is not feasible, as described belo...