(533g) The Importance of Polarizability In the Modeling of Solubility: Quantifying the Effect of Solute Polarizability on the Solubility of Small Non-Polar Solutes In Popular Models of Water

In recent work by Paschek (D. Paschek JCP 2004, 6674) and others (see H. Docherty et al. JCP 2006 074510 for a review) it
has been suggested that, when coupled to a simple Lennard-Jones
(LJ) model for various small non-polar solute molecules, the most common models
of water (e.g. SPC/E and TIP4P) fail to reproduce quantitatively the solubility
of small non-polar solute molecules in water due in part to failing to account
for polarization of the solute molecule. 
Given the importance of such systems as test-case prototype models of
the solubility of proteins and biomolecules, in this
work, we investigate the impact of using a polarizable
solute model with the SPC/E, TIP3P, TIP4P, TIP4P-Ew and TIP4P/2005 rigid water
models.  Specifically we consider
Ne, Ar, Kr, Xe and methane
as solutes.  In all cases we observe
the use of a polarizable solute improves agreement
between experiment and simulations, with the best agreement seen for the
largest solutes, Kr, CH₄ and Xe and the
recent reparameterizations of the TIP4P model, i.e.
the TIP4P-Ew and TIP4P/2005 models.