Effect of molecular structure on wetting behavior of water + amphiphile mixtures: A density functional approach

A density functional approach is applied to investigate the effect of molecular structure on wetting behavior of water + amphiphile mixtures. The interaction-site model is employed to describe isomeric amphiphile structures. The hydrogen bonding between water and amphiphile is mimicked by energy enhancement according to specific molecular orientation. The calculations show that these systems exhibit Cahn-type criticality-related wetting transitions and pronounced adsorption behavior difference between isomeric systems. Excellent qualitative agreements with experiments are achieved.