4.5 Article

Computational Prediction of the Adsorption Equilibrium for Ionic Surfactants at the Electrified Oil/Water Interface

期刊

CHEMELECTROCHEM
卷 9, 期 15, 页码 -

出版社

WILEY-V C H VERLAG GMBH
DOI: 10.1002/celc.202200433

关键词

adsorption; calculation; ionic surfactant; oil; water interface; solvation model

资金

  1. Japan Society of Promotion of Science [20K05554]
  2. Grants-in-Aid for Scientific Research [20K05554] Funding Source: KAKEN

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In this study, a non-Bornian solvation model was extended to predict the adsorption equilibrium of ionic surfactants at the polarized oil/water interface. The calculation results showed that a cationic surfactant was adsorbed at the nitrobenzene/water interface when the interfacial potential was negative, consistent with previous experimental observations.
In a previous study (Somekawa et al., Langmuir 2019, 35, 11345-11350) a non-Bornian solvation model was successfully applied to computational prediction of the adsorption equilibrium for nonionic surfactants at the oil (O)/water (W) interface. In this study, the method was extended to the adsorption of ionic surfactants at the polarized O/W interface. In this extension, the electrostatic potential of an ionic surfactant in the electric double layer formed at the O/W interface was taken into account together with the chemical potential estimated using the non-Bornian solvation model. The calculation results clearly showed that a cationic surfactant (hexadecyltrimethylammonium ion) was adsorbed at the nitrobenzene/W interface, when the interfacial potential was negative. This prediction was consistent with the previous experimental observation using electrocapillary measurements.

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