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

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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.

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