Fluids
Solubility minima of alkanes in water modelled with soft SAFT
Capturing the unusual temperature dependence of alkane solubility in water with a molecular model.
The solubility of alkanes in water does not simply rise with temperature. In some ranges it passes through a minimum, a behaviour that reflects the competition between hydrophobic and hydrophilic interactions.
The study uses a soft SAFT model to reproduce that minimum. Getting this behaviour right is a test of whether a model captures the underlying physics rather than merely fitting a curve.