Somekawa, Naoki published the artcileComputational Prediction of Adsorption Equilibrium for Nonionic Surfactants at the Oil/Water Interface, COA of Formula: C8H18O, the main research area is DFT surfactant oil water interface adsorption dodecanol octanol hexanol.
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 mol. (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 elec. field (Ei) on the mol. surface, which can be estimated by d. functional theory calculation In the present study, we considered an adsorption process as “”partial”” transfer of a mol. across the O/W interface. Using a non-Bornian, semi-empirical equation for the Gibbs energy of transfer of nonionic mols., the adsorption states of alkyl alcs. (1-dodecanol, 1-octanol, and 1-hexanol) at the 1,2-dichloroethane/W interface were successfully predicted. The orientation angle (θ), the rotation angle (ω), and the penetration depth into the O phase (d) of the alcs. in the adsorption state could be estimated Furthermore, the energies for the adsorption from O and W (ΔG°,O→Iad and ΔG°,W→Iad) could be estimated theor. The values of ΔG°,O→Iad for the alcs. studied were in good agreement with those determined exptl. by the drop-weight method.
Langmuir published new progress about Adsorption. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, COA of Formula: C8H18O.
Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts