A Non-Bornian Approach to the Standard Gibbs Energy of Ion Transfer at the Oil | Water Interface

Computational prediction of the critical micelle concentration (CMC) of surfactants using the non-Bornian solvation model

“…As described previously, 12–15 the non-Bornian solvation model was developed with reference to the Kitaura–Morokuma interaction scheme. 37 This widely-used energy decomposition scheme is sometimes known to be problematic regarding the accuracy of the energy component related to charge transfer.…”

“…In our previous paper, 10,11 it was reported that these adsorption energies for non-ionic (neutral) and ionic surfactants at the O/W interface can be predicted computationally via density functional theory (DFT) calculation. In this method with the so-called non-Bornian solvation model, 12–15 the chemical solvation or re-solvation energy for neutral molecules or ions is formulated based on short-range (or vicinal) solute–solvent interactions called cavity formation, Coulomb interactions, polarization, etc. Here, the short-range interaction energy on a micro surface of the solute molecule is evaluated as a function of the local electric field ( E i ; i = 1, 2, 3…).…”