Interfacial properties of the aromatic hydrocarbon + water system in the presence of hydrophilic silica

Yafan Yang, Arun Kumar Narayanan Nair, Mohd Fuad Anwari Che Ruslan, Shuyu Sun

Research output: Contribution to journalArticlepeer-review

1 Scopus citations

Abstract

Molecular dynamics simulations and density gradient theory are used to get insights into the interfacial behavior of the aromatic hydrocarbon + H2O and aromatic hydrocarbon + H2O + silica (hydrophilic) systems under geological conditions. Four aromatic hydrocarbons are considered, namely, benzene, toluene, ethylbenzene, and o-xylene. The increase in the IFT with increasing pressure for the aromatic hydrocarbon + H2O system may be explained by a negative surface excess of the aromatic hydrocarbon. These surface excesses follow the order benzene < toluene < ethylbenzene < o-xylene and are directly correlated with the aromatic-aromatic interactions. The simulated contact angles of water are in the range of about 81–93°(in many instances “degree” sign is not in the superscript) for the aromatic hydrocarbon + H2O + silica system and are almost similar for all studied aromatic hydrocarbons. Furthermore, the interfacial behavior of, for example, the aromatic hydrocarbon + H2O + silica system is compared with that of the hexane + H2O + silica system. The IFT of the hexane + H2O system is much higher than that of the aromatic hydrocarbon + H2O system. The effect of pressure on the IFT of the hexane + H2O system is much stronger than that of the aromatic hydrocarbon + H2O system. The simulated contact angle of water for the hexane + H2O + silica system is in the range of about 58–77° and is lower than that of the aromatic hydrocarbon + H2O + silica system. Interestingly, in all studied systems, thin water films are found at the silica surface in the hydrocarbon-rich region.
Original languageEnglish (US)
Pages (from-to)118272
JournalJournal of Molecular Liquids
Volume346
DOIs
StatePublished - Dec 8 2021

ASJC Scopus subject areas

  • Materials Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics
  • Physical and Theoretical Chemistry
  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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