**A method for computing the solubility limit of solids: Application to
sodium chloride in water and alcohols**

AS Paluch and S Jayaraman and JK Shah and EJ Maginn, JOURNAL OF CHEMICAL PHYSICS, 133, 124504 (2010).

DOI: 10.1063/1.3478539

We present an adaptable method to compute the solubility limit of solids
by molecular simulation, which avoids the difficulty of reference state
calculations. In this way, the method is highly adaptable to molecules
of complex topology. Results are shown for solubility calculations of
sodium chloride in water and light alcohols at atmospheric conditions.
The pseudosupercritical path integration method is used to calculate the
free energy of the solid and gives results that are in good agreement
with previous studies that reference the Einstein crystal. For the
solution phase calculations, the self-adaptive Wang-Landau transition-
matrix Monte Carlo method is used within the context of an expanded
isothermal-isobaric ensemble. The method shows rapid convergence
properties and the uncertainty in the calculated chemical potential was
1% or less for all cases. The present study underpredicts the solubility
limit of sodium chloride in water, suggesting a shortcoming of the
molecular models. Importantly, the proper trend for the chemical
potential in various solvents was captured, suggesting that relative
solubilities can be computed by the method. (C) 2010 American Institute
of Physics. **doi: 10.1063/1.3478539**

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