Computational Prediction of Adsorption Equilibrium for Nonionic Surfactants at the Oil/Water Interface.

The non-Bornian solvation model has been applied for predicting the adsorption equilibrium for nonionic surfactants at the oil (O)/water (W) interface. In the non-Bornian model, the small contribution from the long-range electrostatic interaction is ignored, and the solvation or resolvation energy is formulated based on the short-range solute molecule (or ion)-solvent interactions-cavity formation, Coulomb, polarization, charge transfer, etc. These interaction energies are given by zero, first, and second-order functions of the local electric field () on the molecular surface, which can be estimated by density functional theory calculation.