Abstract
A three-dimensional lattice model of TIP4P water molecules in the presence of polar monomeric and dimeric solute molecules against a charged wall is described. The statistical-mechanical treatment of this model is carried out on the basis of a generalization of Barker's self-consistent field theory (J.A. Barker, J. Chem. Phys., 44 (1966) 4212), without introducing adjustable parameters to account for the behaviour of interfacial water molecules. The adsorption isotherms calculated for a dimeric solute consisting of a polar “head” and a non-polar “tail” compare favourably with the experimental behaviour of simple monofunctional aliphatic compounds on mercury from aqueous solutions.
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