A preliminary report on a quantum-mechanical model for the energetics of a solute at the surface separating two immiscible liquid phases

Abstract

The model considered here is directed to the problem of evaluation of free energy changes in the course of the passage of a solute M from solvent A to the second solvent B. It is applied to detailed description of the energetics of the solute passage (M in contact with the A/B separating surface) for n-alkanes, n-alcohols and n-primary amines. The difference in the behaviour due to the different composition of M is evident (engulfing versus buoyancy processes). The further text regards the transfer free energy change (A = water, B = p-xylene) for amines. A discussion of possible improvements of the model is presented also.